Gaussian 09 GINC-KIMIK2023 CBGUSER 000235498 EM64L-G09RevD.01 17-Dec-2017 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 286.2194999999998 0 1 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16706.inp" -scrdir="/scratch/" chk=000235498.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 000235498 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 16 16 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 23 23 23 8 49 22 16 22 23 5 8 9 15 6 10 24 7 14 25 11 12 26 13 18 12 27 28 13 29 30 16 17 20 31 32 33 34 19 35 36 37 38 39 19 21 40 41 42 43 44 45 46 47 48 22 50 51 52 53 54 1.4379 0.9738 1.2226 1.4356 1.4088 1.4876 1.5596 1.5758 1.537 1.5376 1.5344 1.5391 1.1216 1.5536 1.54 1.1157 1.5647 1.5446 1.1189 1.5599 1.5247 1.5387 1.1056 1.106 1.5426 1.101 1.1025 1.5336 1.5481 1.5379 1.1089 1.107 1.1015 1.1018 1.4945 1.1095 1.1119 1.097 1.0942 1.0969 1.3463 1.5228 1.1092 1.1077 1.0981 1.0985 1.093 1.088 1.0949 1.0959 1.0979 1.5098 1.1123 1.1125 1.1098 1.1014 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 16 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 12 12 27 5 5 5 13 13 29 7 7 7 16 16 17 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 19 19 35 4 4 4 37 37 38 3 3 11 11 11 11 21 21 40 8 8 8 42 42 43 14 14 16 11 11 11 46 46 47 17 17 17 22 22 50 2 2 3 3 3 3 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 49 22 23 23 8 9 15 9 15 15 6 10 24 10 24 24 7 14 25 14 25 25 11 12 26 12 26 26 4 13 18 13 18 18 12 27 28 27 28 28 13 29 30 29 30 30 16 17 20 17 20 20 9 31 32 31 32 32 10 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 11 19 19 21 40 41 40 41 41 42 43 44 43 44 44 16 45 45 46 47 48 47 48 48 22 50 51 50 51 51 3 21 21 52 53 54 53 54 54 112.0665 124.5771 118.5409 116.8504 100.7695 107.321 113.1687 116.9585 108.8449 109.6366 111.6231 104.1673 107.7361 118.428 107.2552 107.1485 108.6036 110.6249 110.0136 109.7093 109.1649 108.7067 110.1221 112.5599 107.2963 111.4647 107.5018 107.6464 112.4691 110.1802 102.0846 104.2898 115.1681 112.8469 110.289 110.704 110.2528 109.6897 109.9708 105.8442 104.4613 111.7377 111.4937 111.6576 111.3017 106.3097 109.673 108.2364 111.4138 108.5756 107.5936 111.3055 113.7898 109.7956 109.3509 108.8548 108.955 105.7824 107.4738 110.3793 110.9045 111.5659 111.1198 105.4438 113.5899 109.2532 110.2146 109.6164 108.3405 105.5102 111.3791 112.1326 110.6735 106.8473 107.0102 108.5754 115.8499 121.166 122.9565 112.0978 109.317 110.098 109.7081 109.595 105.8313 110.7753 110.4649 112.1718 105.9667 108.896 108.3419 124.0651 113.527 122.3928 111.6698 111.8788 110.8808 107.5573 107.7425 106.8768 113.9457 110.605 110.897 108.2211 107.9043 104.8156 119.4057 121.6638 118.9171 109.9719 110.5981 111.0111 107.9914 107.6063 109.5663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 22 22 23 23 16 16 23 23 16 16 16 22 22 22 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 1 1 1 4 4 4 18 18 18 1 1 1 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 17 17 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 17 17 17 6 6 35 35 36 36 3 3 11 11 11 11 11 40 40 40 41 41 41 17 17 50 50 51 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 8 8 8 16 16 16 16 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 4 13 18 11 19 11 19 2 21 2 21 52 53 54 52 53 54 6 10 24 6 10 24 6 10 24 1 13 18 1 13 18 1 13 18 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 7 14 25 7 14 25 7 14 25 13 29 30 13 29 30 13 29 30 11 12 26 11 12 26 11 12 26 19 35 36 19 35 36 19 35 36 16 17 20 16 17 20 16 17 20 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 42 43 44 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 3 19 3 19 3 19 21 40 41 21 40 41 21 40 41 46 47 48 46 47 48 46 47 48 16 45 16 45 16 45 14 45 14 45 22 50 51 22 50 51 22 50 51 2 3 2 3 2 3 60.7565 -55.1293 -175.2437 16.1206 -165.7343 -165.9936 12.1515 179.0434 -2.2602 1.1251 179.8215 173.1277 53.9404 -67.9034 -8.8233 -128.0106 110.1456 172.6023 43.6836 -69.8953 -64.5291 166.5522 52.9734 56.5595 -72.3593 174.0619 -154.8884 -35.51 88.7104 89.2147 -151.4069 -27.1865 -35.6728 83.7055 -152.0741 58.9797 -62.6036 -179.3832 171.203 49.6197 -67.1599 -64.3087 174.108 57.3284 -64.6087 55.0754 176.477 -175.7595 -56.0754 65.3262 55.1624 174.8465 -63.7519 60.0868 -179.4557 -59.3364 -178.9851 -58.5275 61.5917 -57.7051 62.7525 -177.1282 -34.8816 -155.7548 85.4337 -159.5497 79.5772 -39.2343 79.116 -41.7571 -160.5686 -176.4947 -51.4498 66.7907 62.4823 -172.4728 -54.2322 -56.5418 68.5032 -173.2563 -162.1329 75.1453 -40.3511 -42.3373 -165.0591 79.4445 76.9685 -45.7533 -161.2497 -50.483 -168.7767 68.5302 -176.152 65.5544 -57.1387 66.1032 -52.1904 -174.8835 49.7933 -72.4851 171.8707 174.1013 51.8228 -63.8214 -68.2411 169.4804 53.8362 136.0043 14.1321 -102.354 15.0873 -106.7849 136.729 -110.6119 127.5159 11.0298 -57.2975 59.8063 -179.2105 64.8734 -178.0228 -57.0396 -175.5287 -58.425 62.5582 -53.7098 69.0858 -176.0055 68.4734 -168.731 -53.8224 -175.5139 -52.7183 62.1903 11.9327 133.0627 -109.5744 132.859 -106.0109 11.3519 -108.5111 12.619 129.9818 -160.8454 21.0461 -42.7624 139.1292 77.8137 -100.2947 177.0823 55.2122 -60.6422 58.0919 -63.7781 -179.6326 -60.1587 177.9712 62.1168 66.5348 -172.8445 -53.6333 -173.2191 -52.5984 66.6127 -54.3789 66.2418 -174.5471 12.7849 -168.6011 135.3064 -46.0796 -110.0338 68.5801 -179.9196 1.5854 -1.9091 179.5959 -46.144 -168.3173 75.8358 75.5022 -46.6712 -162.5181 -168.7054 69.1213 -46.7256 -163.796 17.5383 -40.3201 141.0141 72.5885 -106.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17876 LenP2D= 56557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.32D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00238 0.00272 0.00410 0.00436 0.00441 0.00518 0.00540 0.00608 0.00818 0.00873 0.01067 0.01154 0.01188 0.01330 0.01511 0.01688 0.01729 0.02341 0.02407 0.02636 0.03062 0.03207 0.03430 0.03638 0.03747 0.03917 0.04065 0.04272 0.04386 0.04568 0.04706 0.04737 0.04781 0.04858 0.04924 0.05026 0.05081 0.05173 0.05271 0.05369 0.05405 0.05453 0.05458 0.05494 0.05552 0.05574 0.05642 0.05731 0.05825 0.05941 0.06003 0.06397 0.06936 0.07160 0.07217 0.07444 0.07574 0.07865 0.07961 0.08009 0.08148 0.08176 0.08425 0.08624 0.09637 0.09889 0.09922 0.10448 0.11089 0.11580 0.11889 0.12725 0.13738 0.14037 0.14669 0.15474 0.15730 0.15904 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16028 0.16092 0.16171 0.16275 0.17142 0.18155 0.19226 0.19481 0.20977 0.21785 0.22460 0.23645 0.24426 0.25068 0.25592 0.25770 0.26626 0.26794 0.26969 0.27353 0.27842 0.28061 0.28277 0.28610 0.28834 0.28913 0.29163 0.29550 0.30109 0.30281 0.31059 0.31561 0.31735 0.31973 0.32289 0.32369 0.32393 0.32538 0.32657 0.32691 0.32716 0.32865 0.32911 0.33054 0.33083 0.33349 0.33408 0.33477 0.33488 0.33508 0.33540 0.33683 0.33852 0.33926 0.33985 0.34029 0.34150 0.34172 0.34200 0.34323 0.34460 0.34733 0.35417 0.38102 0.39575 0.43079 0.52634 0.53299 0.84771 RFO step: Lambda=-3.54521295D-07. 1 2 3 0.00156357 0.00000162 0.00000000 0.00000114 0.00000027 0.00000027 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 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 2.79932 1.87152 2.40039 2.72148 2.66039 2.79357 2.94189 2.99301 2.92042 2.93863 2.91458 2.93094 2.10527 2.95080 2.91960 2.09652 2.97502 2.94533 2.10715 2.98334 2.90672 2.93432 2.09373 2.09352 2.95574 2.08669 2.09229 2.90752 2.94461 2.95087 2.08973 2.09152 2.09163 2.08679 2.85548 2.09574 2.10481 2.08277 2.09154 2.08924 2.58217 2.90357 2.09407 2.08809 2.08449 2.08577 2.08633 2.07090 2.08861 2.08575 2.08640 2.88092 2.08698 2.09211 2.07866 2.08603 2.08995 1.89724 2.17914 2.06999 2.03347 1.76240 1.88418 1.96408 2.04376 1.88822 1.91815 1.99223 1.81891 1.85338 2.07306 1.84498 1.86768 1.91711 1.93392 1.90575 1.91803 1.90438 1.88410 1.95331 1.96211 1.84911 1.96615 1.85625 1.86741 1.97598 1.95299 1.79068 1.79810 2.00118 1.95103 1.93521 1.91256 1.93384 1.89767 1.91642 1.86654 1.81676 1.96016 1.92675 1.95565 1.93922 1.86674 1.91765 1.90869 1.95051 1.86780 1.89817 1.91918 1.97989 1.91863 1.91229 1.90493 1.89115 1.85243 1.87330 1.91871 1.92043 1.94561 1.94982 1.85654 1.98401 1.91540 1.90417 1.91374 1.90272 1.83803 1.95908 1.96124 1.91931 1.86010 1.86982 1.89035 2.03341 2.10256 2.14670 1.94798 1.89742 1.92321 1.91834 1.90601 1.86923 1.93260 1.90268 1.95297 1.88099 1.90167 1.89109 2.16699 2.02178 2.09396 1.94305 1.94246 1.93631 1.88054 1.88993 1.86866 2.00014 1.94858 1.93504 1.85870 1.86622 1.84626 2.11925 2.10624 2.05768 1.87664 1.91925 1.94000 1.92469 1.89983 1.90335 1.12802 -0.89468 -2.98873 0.27958 -2.89543 -2.89973 0.20844 -3.12665 0.01003 0.05195 -3.09455 2.99146 0.89549 -1.21398 -0.18473 -2.28069 1.89302 3.08121 0.79251 -1.17654 -1.04806 2.94643 0.97739 1.07178 -1.21692 3.09722 -2.78846 -0.67580 1.44812 1.45491 -2.71561 -0.59169 -0.72312 1.38954 -2.76972 1.00048 -1.09441 3.13317 2.97266 0.87777 -1.17784 -1.14761 3.04069 0.98508 -1.00394 1.09237 -3.08369 -2.93586 -0.83955 1.26758 1.09643 -3.09044 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0.00021 0.00001 -0.00014 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00026 0.00011 0.00017 -0.00005 0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00018 -0.00004 0.00018 -0.00023 -0.00006 -0.00002 -0.00013 -0.00004 -0.00017 0.00022 -0.00006 0.00020 0.00028 -0.00031 0.00001 0.00003 -0.00005 0.00003 0.00007 -0.00011 -0.00008 -0.00004 0.00008 0.00009 0.00003 -0.00006 -0.00013 -0.00001 0.00002 0.00017 -0.00007 -0.00027 0.00016 -0.00040 0.00048 0.00009 -0.00015 0.00020 -0.00024 -0.00012 0.00020 0.00014 -0.00028 0.00018 -0.00004 0.00018 -0.00017 0.00012 -0.00014 0.00004 0.00011 0.00025 -0.00021 0.00001 0.00005 -0.00027 0.00016 0.00002 -0.00010 -0.00001 0.00012 -0.00001 -0.00002 -0.00020 0.00033 -0.00013 -0.00008 0.00005 -0.00014 -0.00003 0.00012 0.00009 0.00019 -0.00010 0.00024 -0.00019 -0.00022 0.00005 0.00008 -0.00012 0.00004 -0.00004 -0.00003 0.00001 0.00020 -0.00009 -0.00005 0.00164 0.00185 0.00179 0.00121 0.00149 0.00130 0.00158 0.00012 -0.00032 0.00002 -0.00043 -0.00127 -0.00147 -0.00140 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0.00011 0.00004 0.00025 -0.00223 -0.00284 -0.00268 -0.00241 -0.00302 -0.00285 -0.00238 -0.00299 -0.00283 -0.00068 -0.00096 -0.00079 -0.00108 -0.00067 -0.00096 -0.00027 -0.00035 -0.00043 -0.00027 -0.00035 -0.00043 -0.00038 -0.00046 -0.00054 0.00080 0.00075 0.00080 0.00089 0.00084 0.00089 0.00094 0.00088 0.00093 0.00081 0.00062 0.00087 0.00068 0.00107 0.00089 0.00008 0.00027 0.00038 0.00056 0.00109 0.00127 0.00112 0.00103 0.00121 0.00106 0.00109 0.00127 0.00112 -0.00128 -0.00084 -0.00142 -0.00099 -0.00155 -0.00112 2.79946 1.87170 2.40051 2.72161 2.66045 2.79350 2.94163 2.99324 2.92026 2.93855 2.91456 2.93094 2.10526 2.95077 2.91953 2.09657 2.97486 2.94524 2.10721 2.98317 2.90688 2.93425 2.09376 2.09348 2.95588 2.08667 2.09228 2.90748 2.94470 2.95072 2.08977 2.09154 2.09171 2.08679 2.85553 2.09569 2.10483 2.08280 2.09154 2.08933 2.58229 2.90349 2.09404 2.08807 2.08448 2.08578 2.08633 2.07085 2.08865 2.08577 2.08643 2.88097 2.08700 2.09212 2.07862 2.08599 2.09004 1.89693 2.17909 2.07018 2.03334 1.76246 1.88393 1.96406 2.04382 1.88851 1.91801 1.99216 1.81912 1.85339 2.07292 1.84499 1.86768 1.91714 1.93390 1.90575 1.91776 1.90449 1.88427 1.95325 1.96213 1.84909 1.96615 1.85629 1.86744 1.97615 1.95295 1.79086 1.79787 2.00112 1.95100 1.93508 1.91251 1.93367 1.89789 1.91637 1.86674 1.81704 1.95986 1.92676 1.95569 1.93917 1.86676 1.91772 1.90858 1.95043 1.86776 1.89825 1.91927 1.97992 1.91856 1.91216 1.90492 1.89117 1.85260 1.87323 1.91844 1.92059 1.94520 1.95030 1.85663 1.98385 1.91560 1.90393 1.91363 1.90292 1.83817 1.95880 1.96142 1.91927 1.86028 1.86965 1.89048 2.03327 2.10261 2.14681 1.94824 1.89722 1.92323 1.91838 1.90574 1.86939 1.93262 1.90257 1.95296 1.88112 1.90167 1.89108 2.16679 2.02211 2.09382 1.94297 1.94250 1.93616 1.88051 1.89006 1.86875 2.00033 1.94848 1.93529 1.85852 1.86600 1.84631 2.11933 2.10612 2.05772 1.87660 1.91922 1.94002 1.92489 1.89973 1.90330 1.12966 -0.89283 -2.98694 0.28079 -2.89395 -2.89843 0.21002 -3.12653 0.00971 0.05197 -3.09498 2.99019 0.89402 -1.21538 -0.18590 -2.28208 1.89171 3.08061 0.79198 -1.17715 -1.04866 2.94589 0.97676 1.07082 -1.21782 3.09624 -2.78922 -0.67666 1.44704 1.45439 -2.71624 -0.59254 -0.72376 1.38880 -2.77069 1.00111 -1.09394 3.13352 2.97323 0.87818 -1.17755 -1.14670 3.04143 0.98571 -1.00498 1.09151 -3.08430 -2.93712 -0.84064 1.26673 1.09497 -3.09173 -0.98436 0.97437 3.09653 -1.11346 3.13157 -1.02946 1.04373 -1.05593 1.06623 3.13942 -0.58769 -2.70704 1.49472 -2.82798 1.33586 -0.74557 1.37117 -0.74817 -2.82960 -3.09137 -0.85812 1.17581 1.06004 -2.98989 -0.95596 -1.00277 1.23049 -3.01876 -2.84842 1.28474 -0.72096 -0.72663 -2.87666 1.40082 1.34863 -0.80139 -2.80710 -0.83580 -2.88097 1.27305 -3.06692 1.17110 -0.95806 1.17580 -0.86937 -2.99852 0.87902 -1.25910 2.99469 3.10545 0.96734 -1.06207 -1.14390 3.00117 0.97176 2.45764 0.33936 -1.69979 0.32934 -1.78894 2.45510 -1.82792 2.33698 0.29783 -0.99172 1.07487 -3.11698 1.15822 -3.05838 -0.96704 -3.08718 -1.02059 1.07075 -0.95778 1.18787 -3.08519 1.14598 -2.99156 -0.98143 -3.10024 -0.95459 1.05553 0.15091 2.25230 -1.95615 2.27303 -1.90877 0.16596 -1.92304 0.17835 2.25308 -2.85224 0.32341 -0.78175 2.39390 1.29093 -1.81660 3.11360 0.99471 -1.04892 1.03719 -1.08170 -3.12534 -1.02181 -3.14069 1.09886 1.29609 -2.88883 -0.80998 -2.86694 -0.76868 1.31017 -0.82691 1.27135 -2.93298 0.22831 -2.94635 2.37941 -0.79525 -1.89971 1.20881 -3.12627 0.04967 -0.02005 -3.12729 -0.80185 -2.91659 1.31261 1.30472 -0.81002 -2.86401 -2.93261 1.23584 -0.81815 -2.88730 0.25961 -0.72386 2.42305 1.24379 -1.89249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000022 0.009946 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.189163e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 21 21 21 23 23 23 8 49 22 16 22 23 5 8 9 15 6 10 24 7 14 25 11 12 26 13 18 12 27 28 13 29 30 16 17 20 31 32 33 34 19 35 36 37 38 39 19 21 40 41 42 43 44 45 46 47 48 22 50 51 52 53 54 1.4813 0.9904 1.2702 1.4401 1.4078 1.4783 1.5568 1.5838 1.5454 1.5551 1.5423 1.551 1.1141 1.5615 1.545 1.1094 1.5743 1.5586 1.1151 1.5787 1.5382 1.5528 1.108 1.1078 1.5641 1.1042 1.1072 1.5386 1.5582 1.5615 1.1058 1.1068 1.1068 1.1043 1.5111 1.109 1.1138 1.1022 1.1068 1.1056 1.3664 1.5365 1.1081 1.105 1.1031 1.1037 1.104 1.0959 1.1052 1.1037 1.1041 1.5245 1.1044 1.1071 1.1 1.1039 1.106 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 16 16 22 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 12 12 27 5 5 5 13 13 29 7 7 7 16 16 17 7 7 7 9 9 31 8 8 8 10 10 33 6 6 6 19 19 35 4 4 4 37 37 38 3 3 11 11 11 11 21 21 40 8 8 8 42 42 43 14 14 16 11 11 11 46 46 47 17 17 17 22 22 50 2 2 3 3 3 3 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 49 22 23 23 8 9 15 9 15 15 6 10 24 10 24 24 7 14 25 14 25 25 11 12 26 12 26 26 4 13 18 13 18 18 12 27 28 27 28 28 13 29 30 29 30 30 16 17 20 17 20 20 9 31 32 31 32 32 10 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 11 19 19 21 40 41 40 41 41 42 43 44 43 44 44 16 45 45 46 47 48 47 48 48 22 50 51 50 51 51 3 21 21 52 53 54 53 54 54 108.7038 124.8558 118.6019 116.5095 100.9782 107.9556 112.5338 117.0988 108.1868 109.9017 114.1466 104.2161 106.1907 118.7774 105.7096 107.0102 109.8425 110.8053 109.1916 109.8948 109.1128 107.9512 111.9162 112.4208 105.9463 112.6524 106.3551 106.9948 113.2152 111.8979 102.5985 103.0236 114.6591 111.7857 110.8796 109.5814 110.8008 108.7282 109.8029 106.9449 104.0928 112.3091 110.3946 112.0508 111.1091 106.9563 109.8731 109.3598 111.7557 107.0172 108.7571 109.9611 113.4391 109.9292 109.5663 109.1447 108.3549 106.1364 107.3319 109.9338 110.0323 111.4751 111.7165 106.3721 113.6752 109.7442 109.1011 109.6494 109.0177 105.3115 112.2467 112.3706 109.9682 106.5759 107.1326 108.3093 116.5059 120.468 122.9967 111.6113 108.7143 110.192 109.9127 109.2061 107.0989 110.7297 109.0153 111.8972 107.7729 108.9579 108.3517 124.1592 115.8394 119.9748 111.3288 111.2945 110.9422 107.7469 108.2853 107.0664 114.5998 111.6453 110.8698 106.4959 106.9268 105.7828 121.4241 120.6787 117.8966 107.5235 109.9651 111.154 110.2766 108.8521 109.0536 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 22 22 23 23 16 16 23 23 16 16 16 22 22 22 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 11 11 11 26 26 26 1 1 1 4 4 4 18 18 18 1 1 1 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 17 17 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 17 17 17 6 6 35 35 36 36 3 3 11 11 11 11 11 40 40 40 41 41 41 17 17 50 50 51 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 8 8 8 16 16 16 16 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 4 13 18 11 19 11 19 2 21 2 21 52 53 54 52 53 54 6 10 24 6 10 24 6 10 24 1 13 18 1 13 18 1 13 18 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 7 14 25 7 14 25 7 14 25 13 29 30 13 29 30 13 29 30 11 12 26 11 12 26 11 12 26 19 35 36 19 35 36 19 35 36 16 17 20 16 17 20 16 17 20 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 42 43 44 42 43 44 42 43 44 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 3 19 3 19 3 19 21 40 41 21 40 41 21 40 41 46 47 48 46 47 48 46 47 48 16 45 16 45 16 45 14 45 14 45 22 50 51 22 50 51 22 50 51 2 3 2 3 2 64.6309 -51.2612 -171.2414 16.0189 -165.896 -166.1423 11.9428 -179.1437 0.5749 2.9767 -177.3047 171.3978 51.3077 -69.5559 -10.584 -130.6741 108.4623 176.5401 45.4073 -67.4107 -60.0491 168.818 56.0001 61.4085 -69.7244 177.4577 -159.7668 -38.7202 82.9714 83.3603 -155.5931 -33.9015 -41.4317 79.615 -158.6935 57.3233 -62.7053 179.5172 170.321 50.2924 -67.4851 -65.7529 174.2185 56.4409 -57.5218 62.5884 -176.6822 -168.2126 -48.1025 72.6269 62.8206 -177.0692 -56.3398 55.8217 177.4311 -63.7943 179.4136 -58.977 59.7976 -60.5071 61.1023 179.8769 -33.768 -155.1945 85.5391 -162.1281 76.4454 -42.8209 78.4608 -42.9657 -162.2321 -177.149 -49.1907 67.3435 60.6986 -171.3432 -54.809 -57.4849 70.4734 -172.9924 -163.1421 73.6642 -41.2464 -41.5634 -164.7571 80.3323 77.336 -45.8577 -160.7682 -47.9125 -165.0964 72.9108 -175.7472 67.0689 -54.924 67.3456 -49.8383 -171.8312 50.3838 -72.1239 171.6054 177.9525 55.4449 -60.8258 -65.521 171.9714 55.7007 140.703 19.2949 -97.5371 18.7633 -102.6448 140.5232 -104.8524 133.7396 16.9076 -56.8252 61.5758 -178.5938 66.3394 -175.2596 -55.4292 -176.8832 -58.4823 61.3482 -54.8637 68.0772 -176.7629 65.6724 -171.3867 -56.2268 -177.6374 -54.6965 60.4634 8.7746 129.2101 -111.926 130.3729 -109.1916 9.6723 -110.0454 10.3901 129.254 -163.3827 18.5852 -44.7456 137.2223 74.0033 -104.0288 178.4117 57.013 -60.0744 59.4419 -61.9568 -179.0441 -58.5232 -179.9219 62.9907 74.2147 -165.5605 -46.4541 -164.3149 -44.0901 75.0164 -47.432 72.7928 -168.1007 13.0349 -168.8491 136.2804 -45.6037 -108.907 69.2089 -179.127 2.8305 -1.1703 -179.2127 -46.0053 -167.1813 75.1426 74.6958 -46.4802 -164.1563 -168.0885 70.7354 -46.9407 -165.3565 14.9227 -41.3923 138.8869 71.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6964940 0.1375604 0.1254348 -9.93551 -9.92173 -9.91807 -9.90407 -9.90214 -9.90190 -9.89986 -9.89764 -9.89504 -9.89449 -9.88991 -9.88819 -9.88726 -9.88669 -9.88632 -9.88536 -9.88426 -9.87361 -0.96620 -0.93276 -0.86033 -0.79133 -0.76477 -0.73197 -0.71556 -0.68982 -0.68103 -0.66620 -0.64763 -0.63830 -0.62086 -0.61633 -0.58740 -0.57636 -0.54996 -0.54701 -0.51846 -0.50641 -0.49887 -0.48017 -0.45912 -0.45310 -0.44120 -0.43340 -0.42467 -0.41876 -0.40703 -0.39707 -0.39463 -0.39092 -0.38763 -0.38108 -0.37396 -0.36762 -0.36512 -0.35775 -0.35360 -0.34960 -0.34634 -0.34337 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0.56335 0.56854 0.57721 0.58737 0.59910 0.60434 0.60836 0.62596 0.63193 0.64096 0.65867 0.66517 0.69648 0.72103 0.72634 0.73952 0.75106 0.77899 0.79116 0.82113 0.82604 0.84064 0.85399 0.85628 0.88197 0.88430 0.89829 0.90899 0.91400 0.92717 0.93036 0.94204 0.95868 0.97417 0.98472 0.99488 0.99716 1.00111 1.01627 1.02986 1.04172 1.04651 1.05249 1.06860 1.08162 1.09105 1.09566 1.10187 1.10789 1.12340 1.13023 1.14065 1.14246 1.15369 1.16227 1.16714 1.18354 1.18597 1.19567 1.20038 1.21524 1.22118 1.23514 1.26177 1.28057 1.28564 1.32135 1.32682 1.33927 1.36413 1.39882 1.41848 1.44683 1.46810 1.47898 1.50499 1.55563 1.56557 1.64315 1.66544 1.71756 1.81110 22.39480 22.46878 22.51338 22.56470 22.58961 22.59974 22.60939 22.62855 22.63640 22.65697 22.67322 22.68702 22.69863 22.70303 22.72258 22.73269 22.76286 22.76342 22.78166 22.78658 31.55520 41.57854 41.58992 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 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0.15278 -0.04823 0.22673 0.21791 0.39716 0.20128 -0.29583 0.20755 0.33073 0.13266 0.09762 -0.01247 0.07635 -0.18497 0.11054 -0.13505 0.12424 -0.09392 0.03788 0.17764 0.24817 0.06018 0.10015 0.03928 0.01282 -0.00032 0.00760 0.00503 -0.17369 -0.04131 -0.00293 0.00188 0.01144 0.00544 -0.00637 -0.00391 0.00036 -0.00321 -0.00970 -0.00263 -0.00175 0.00132 0.00011 0.01239 -0.01580 0.05123 0.00179 -0.00074 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 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 54 H 1S 2S 1 -2.3835 -1.3413 -0.6990 2.8230 -183.7920 -134.3413 -135.8197 2.0166 2.5810 0.1032 -32.4744 16.9764 15.4980 2.0166 2.5810 0.1032 -105.7833 -3.2821 3.3365 40.2734 -69.7266 -22.3318 -6.8866 3.1460 3.8846 3.5705 -11278.5510 -1664.3681 -731.9607 -18.5319 88.6332 -12.5129 -14.5096 70.6778 -9.3383 -1738.5756 -1522.5010 -398.1095 0.6804 14.0706 5.8146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6860759 0.1342805 0.1227638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 281 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17804 LenP2D= 56258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.030166049889 -984.069633154906 -0.039467105016 -984.432767398053 -0.363134243148 -984.293672608210 0.139094789844 -984.580329434878 -0.286656826668 -984.602720710654 -0.022391275776 -984.603966816957 -0.001246106304 -984.604047650695 -0.000080833737 -984.604054926903 -0.000007276209 -984.604235741513 -0.000180814610 -984.604235629731 0.000000111782 -984.604236385191 -0.000000755460 -984.604236871391 -0.000000486199 -984.604236931287 -0.000000059896 -984.604236936505 -0.000000005218 -984.604236937007 -0.000000000502 -984.604236937102 -0.000000000095 -984.604236937060 0.000000000042 -984.604236937 18 9.802760383277e+02 -6.583453879037e+03 2.472275091092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37759047e-01 -5.27718856e-01 -2.75009331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 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 -0.022569612 0.020719698 0.001438795 0.068633051 0.002963959 -0.000540543 -0.003088845 -0.006322574 -0.002509249 0.000695038 -0.005100053 0.012746681 -0.000051419 0.003386046 -0.005204848 -0.001642402 -0.003091914 0.006840206 0.003035033 -0.002503114 -0.002945659 0.002348436 -0.002491718 0.000229050 -0.004796396 0.005278621 0.001151832 0.003968486 -0.007961972 0.001081413 -0.001654095 -0.002848974 0.008879192 0.001221135 0.007022005 -0.000798968 -0.002063991 -0.006899259 0.002136592 -0.006561391 -0.001585861 -0.003090739 0.003927399 -0.000504032 -0.000508593 0.013566450 0.013561256 0.001463572 -0.003784932 0.004687717 0.003193779 -0.000585748 0.002292634 0.005153761 -0.006253980 -0.014865675 0.000398215 0.001028915 0.001924796 -0.005853256 -0.000110527 0.012466898 0.001500365 -0.046464201 -0.005576739 -0.001287526 0.005939715 0.004057052 -0.000368854 0.000121056 0.001894311 -0.004990677 -0.001424715 -0.002072008 0.005751300 0.000125985 -0.000672249 -0.003478199 0.000535025 -0.002216723 0.000946873 -0.000061805 0.002207000 -0.000798104 0.001038581 -0.002429963 0.000805162 0.001622991 0.000730633 -0.003008226 -0.000225464 0.000023121 0.003139963 -0.001348896 0.000114169 0.000080726 -0.001919710 0.000944785 -0.002656366 -0.001031049 0.000442897 0.002362234 -0.000372910 -0.000535062 0.000741571 -0.002563910 0.000435333 0.000573535 0.001603705 0.000081953 -0.002884979 -0.003098379 -0.006191193 -0.005025117 -0.002368471 0.004758581 -0.000654173 -0.000279748 -0.001836271 -0.000797854 0.001505927 -0.001265192 -0.001148627 0.001969493 0.003698585 -0.000190105 -0.002884098 -0.003812567 -0.001339197 0.004680272 -0.003140770 0.005030756 0.007167861 -0.002235152 0.000508287 -0.000711391 0.006569969 -0.001459469 0.004870753 -0.000548902 -0.001597398 -0.001238100 -0.002219973 -0.002290922 0.002304250 -0.005124613 -0.012275361 0.000071119 -0.004719630 -0.003190436 0.000121838 -0.003144291 0.001624076 -0.007387446 0.003973466 0.001911311 -0.003915027 -0.000542504 -0.000507048 -0.001643861 -0.001776535 0.001711247 0.068633051 0.008022845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.616273981833 -984.616304913713 -0.000030931879 -984.616302753534 0.000002160179 -984.616305186459 -0.000002432925 -984.616305247917 -0.000000061458 -984.616305251060 -0.000000003143 -984.616305251224 -0.000000000164 -984.616305251292 -0.000000000068 -984.616305251247 0.000000000045 -984.616305251 9 9.794779053034e+02 -6.543428368889e+03 2.452679281758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750298 -18.727374 -14.041178 -9.994666 -9.953598 -9.941610 -9.927103 -9.918943 -9.907334 -9.905582 -9.905390 -9.902619 -9.901845 -9.899714 -9.898206 -9.895126 -9.894371 -9.894193 -9.892895 -9.889886 -9.889670 -9.888197 -9.879154 -0.942906 -0.919778 -0.861385 -0.788263 -0.762855 -0.730131 -0.712400 -0.689054 -0.677866 -0.663389 -0.645720 -0.639838 -0.619521 -0.617627 -0.587092 -0.575818 -0.551340 -0.547001 -0.517355 -0.506019 -0.498888 -0.476643 -0.456807 -0.451171 -0.439887 -0.431329 -0.423533 -0.416759 -0.406427 -0.397292 -0.395041 -0.390002 -0.387099 -0.380376 -0.372370 -0.366049 -0.363374 -0.355861 -0.353605 -0.349821 -0.346292 -0.341588 -0.338634 -0.331685 -0.330573 -0.329295 -0.322477 -0.319994 -0.315386 -0.302158 -0.300492 -0.293110 -0.288313 -0.285925 -0.279966 -0.276400 -0.269865 -0.265229 -0.255539 -0.254953 -0.243841 -0.207609 -0.197499 -0.181525 -0.037868 0.010280 0.039303 0.062462 0.070590 0.073241 0.076656 0.084481 0.091238 0.093479 0.096516 0.104235 0.106733 0.108821 0.112528 0.118945 0.120377 0.126734 0.130270 0.132945 0.135074 0.136967 0.140860 0.144594 0.145929 0.147999 0.152193 0.155490 0.159224 0.163893 0.166902 0.174910 0.176906 0.181470 0.183350 0.188746 0.190949 0.194227 0.197749 0.200187 0.205399 0.209041 0.214020 0.223472 0.225593 0.227359 0.231131 0.234375 0.237074 0.241779 0.245345 0.251233 0.260637 0.268367 0.272903 0.279241 0.285811 0.290782 0.292239 0.302476 0.311734 0.313947 0.316313 0.322791 0.334269 0.335340 0.340077 0.350803 0.354853 0.360650 0.365043 0.366802 0.376914 0.381359 0.383768 0.390023 0.391843 0.404970 0.407074 0.412414 0.419704 0.425836 0.429423 0.436714 0.442795 0.446901 0.455854 0.461886 0.466100 0.472136 0.478229 0.486043 0.493347 0.498144 0.505790 0.508019 0.514595 0.520927 0.529009 0.537472 0.553487 0.562537 0.568237 0.581374 0.592687 0.599688 0.608794 0.617493 0.626895 0.641931 0.651931 0.660552 0.689670 0.710511 0.722904 0.737084 0.751736 0.773420 0.776955 0.812981 0.818380 0.838180 0.845306 0.854191 0.876823 0.880511 0.892377 0.906106 0.908882 0.915269 0.924769 0.935510 0.952804 0.971388 0.977192 0.987983 0.996898 0.997792 1.008558 1.030176 1.038476 1.041881 1.047406 1.064788 1.077712 1.080330 1.092928 1.096227 1.102737 1.114928 1.130191 1.135670 1.141826 1.146194 1.160162 1.163945 1.173190 1.175609 1.187155 1.196739 1.208644 1.215976 1.230889 1.240237 1.266932 1.280126 1.304272 1.311666 1.342631 1.361544 1.382085 1.417621 1.431087 1.455792 1.464469 1.494683 1.542718 1.559415 1.628949 1.657018 1.713161 1.804485 22.389086 22.459991 22.507121 22.564373 22.585747 22.594642 22.608843 22.625552 22.626361 22.652944 22.662948 22.676598 22.689416 22.695784 22.711425 22.723947 22.751908 22.757860 22.767270 22.784168 31.547374 41.574172 41.581375 29.117366 29.117494 22.045539 15.957705 15.961024 15.956209 15.958146 15.956661 15.957888 15.957882 15.955405 15.956390 15.956837 15.956344 15.956263 15.954585 15.957605 15.956648 15.956717 15.955558 15.956610 15.955662 15.955166 2.395735 2.484484 2.076796 1.334419 1.414114 1.407647 1.379165 1.574388 1.468016 1.428516 1.485051 1.474516 1.377387 1.473455 1.418626 1.398855 1.537189 1.397215 1.486890 1.409778 1.432022 1.305057 1.164076 1.259951 1.175919 1.015838 1.053628 1.171921 1.195641 1.069623 1.111959 1.327412 1.116446 1.294228 1.197942 1.150522 1.152627 1.130108 1.303450 1.347563 1.197249 1.155716 1.142993 1.329830 1.294637 1.419352 1.297706 1.330760 1.403240 1.303413 1.248481 1.307337 1.502697 1.402590 1.418244 1.423057 1.411130 1.385014 1.616336 1.650779 1.549426 2.155057 2.342920 1.637109 1.847983 1.761147 1.311868 1.164840 1.306032 1.222806 1.217124 1.283159 1.175677 1.130147 1.110199 1.168170 1.308920 1.227973 1.169736 1.160921 1.214637 1.160234 1.113426 1.288412 1.187538 1.246907 1.211144 1.319298 1.608009 1.394404 1.268558 1.211245 1.321851 1.401901 1.156896 1.826820 1.199570 1.213043 1.207826 1.461128 1.375930 1.366944 1.443126 1.435453 1.355561 1.365693 1.411221 1.265563 1.322667 1.337565 1.376417 1.345342 1.591722 1.695901 1.494514 1.443699 1.753633 1.659513 1.581318 1.578188 1.692881 1.707038 1.450645 1.460222 1.508147 1.835854 1.539735 1.863237 1.732879 1.667458 2.068700 1.846519 1.707164 1.778520 2.183813 2.005242 2.009003 2.039156 2.200203 2.209324 1.926552 2.121457 2.107936 2.253634 2.081477 2.129760 1.987462 2.197207 2.127117 2.125548 2.114553 2.227503 2.084726 2.056199 2.108428 2.033086 1.968773 2.130354 2.065531 2.182574 2.554579 2.161510 2.218435 1.966428 2.520659 2.280184 2.048666 1.923510 2.122687 1.995488 2.115818 2.044006 2.091204 2.082974 2.311837 1.939048 2.229306 2.237173 2.215690 2.252346 2.224447 2.303120 2.204215 2.420490 2.405708 2.636027 2.466183 2.577262 2.854061 2.934459 2.959562 2.887925 2.745444 2.712001 3.012020 2.930978 3.018259 2.957881 2.942452 2.831873 2.866781 2.974292 3.016330 2.935836 2.834464 2.935839 2.813101 2.808732 2.699405 2.866090 2.636400 2.790911 2.677706 2.742041 2.776972 2.666792 2.829836 2.665171 2.774996 2.725226 2.789795 2.786099 2.807946 2.749919 2.740296 2.861276 2.676339 2.764644 2.859945 2.867617 2.821123 2.878406 3.099148 3.026451 2.899501 2.878899 2.914677 3.120290 3.207469 3.012108 3.348462 3.828091 3.437700 3.323108 5.097301 5.161073 57.412583 57.408606 57.411786 57.395857 57.404436 57.407751 57.410793 57.408767 57.403267 57.399549 57.399120 57.388717 57.398508 57.391176 57.380134 57.394917 57.395709 57.399969 57.390097 57.402856 80.071502 105.843721 105.843598 9.794779053034D+02 PT5928.300S 2017-12-17T10:11:19.000+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 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 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|54 H 1S|2S 1.13227 0.85948 0.93978 0.90884 1.19257 1.26612 1.01217 0.42997 0.48331 0.21553 1.13242 0.85927 0.96781 0.83902 1.06741 1.31546 1.03419 0.20919 0.44421 0.37439 1.15921 0.83097 0.81998 0.74202 0.96070 0.96152 1.15245 0.09218 0.07582 0.44013 1.17434 0.81382 0.71883 0.52569 0.86182 0.87035 0.85135 -0.10482 -0.03359 -0.11617 1.17432 0.81390 0.71562 0.63135 0.87473 0.85479 0.88964 0.06898 0.03397 0.14382 1.17428 0.81391 0.71709 0.59733 0.87190 0.86136 0.89691 0.03812 0.04226 0.12249 1.17433 0.81396 0.71597 0.62206 0.85486 0.86799 0.89039 -0.00325 0.03242 0.15399 1.17450 0.81378 0.74108 0.51270 0.81317 0.84495 0.84225 -0.00380 0.02881 -0.00327 1.17426 0.81408 0.71793 0.67789 0.86732 0.89841 0.90727 0.11436 0.16740 0.21074 1.17425 0.81416 0.72012 0.63976 0.85741 0.90244 0.91566 0.08392 0.18705 0.25799 1.17431 0.81375 0.71601 0.59410 0.87524 0.85661 0.86296 -0.00042 -0.07091 -0.10517 1.17424 0.81408 0.71588 0.67343 0.87058 0.88558 0.91680 0.10513 0.18055 0.22203 1.17428 0.81410 0.72137 0.63528 0.88210 0.86525 0.92123 0.14823 0.11025 0.26170 1.17423 0.81409 0.71992 0.68725 0.87824 0.89862 0.91025 0.06720 0.16172 0.20933 1.17418 0.81421 0.71852 0.74412 0.93057 0.92441 0.88059 0.31264 0.25519 0.15801 1.17439 0.81391 0.75648 0.31727 0.79942 0.94869 0.81752 -0.11302 -0.14024 0.19906 1.17425 0.81412 0.71833 0.65659 0.87029 0.90367 0.90035 0.06508 0.20626 0.20763 1.17420 0.81419 0.72787 0.70436 0.92497 0.93242 0.87635 0.24915 0.25034 0.15487 1.17427 0.81403 0.73454 0.57031 0.90460 0.93036 0.80888 0.09254 0.12016 0.28955 1.17419 0.81416 0.72125 0.73603 0.93328 0.92663 0.87017 0.26101 0.24523 0.15100 1.17421 0.81414 0.72250 0.65444 0.88923 0.88099 0.92898 0.08541 0.15572 0.22989 1.17449 0.81407 0.79134 0.25359 0.87525 0.88836 0.74383 0.04902 0.10432 0.16871 1.17422 0.81436 0.73105 0.71479 0.93549 0.81089 0.94621 0.22011 0.11978 0.20268 0.51387 0.26283 0.51756 0.22569 0.51311 0.25595 0.51701 0.26100 0.51497 0.26539 0.51870 0.26099 0.51824 0.25908 0.51769 0.26132 0.51754 0.26659 0.51575 0.26702 0.51671 0.25363 0.51387 0.26999 0.51179 0.26758 0.51698 0.23569 0.51778 0.25222 0.51293 0.24738 0.51349 0.26012 0.51553 0.25074 0.51312 0.24372 0.51167 0.24923 0.51647 0.27227 0.52057 0.24714 0.51667 0.25603 0.51573 0.24497 0.51507 0.25573 0.49750 0.16922 0.50543 0.24697 0.50697 0.24757 0.49931 0.21779 0.51197 0.25392 0.51281 0.25846 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 O O N 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 -0.440032 -0.243360 -0.234975 0.438383 -0.201138 -0.135653 -0.122723 0.235853 -0.549641 -0.552766 0.283520 -0.558308 -0.533790 -0.520854 -0.912442 0.426523 -0.516574 -0.808727 -0.439243 -0.832951 -0.535501 0.137030 -0.669572 0.223299 0.256755 0.230939 0.221986 0.219642 0.220315 0.222675 0.220991 0.215868 0.217225 0.229659 0.216136 0.220627 0.247339 0.229996 0.239688 0.226389 0.233724 0.243157 0.239100 0.211254 0.232292 0.227308 0.239299 0.229199 0.333276 0.247595 0.245460 0.282902 0.234106 0.228737 0.00000 -9.94161 -9.92710 -9.91894 -9.90733 -9.90558 -9.90539 -9.90262 -9.90185 -9.89971 -9.89821 -9.89513 -9.89437 -9.89419 -9.89290 -9.88989 -9.88967 -9.88820 -9.87915 -0.94291 -0.91978 -0.86139 -0.78826 -0.76286 -0.73013 -0.71240 -0.68905 -0.67787 -0.66339 -0.64572 -0.63984 -0.61952 -0.61763 -0.58709 -0.57582 -0.55134 -0.54700 -0.51736 -0.50602 -0.49889 -0.47664 -0.45681 -0.45117 -0.43989 -0.43133 -0.42353 -0.41676 -0.40643 -0.39729 -0.39504 -0.39000 -0.38710 -0.38038 -0.37237 -0.36605 -0.36337 -0.35586 -0.35361 -0.34982 -0.34629 -0.34159 -0.33863 -0.33169 -0.33057 -0.32929 -0.32248 -0.31999 -0.31539 -0.30216 -0.30049 -0.29311 -0.28831 -0.28593 -0.27997 -0.27640 -0.26987 -0.26523 -0.25554 -0.25495 -0.24384 -0.20761 -0.19750 -0.18152 -0.03787 0.01028 0.03930 0.06246 0.07059 0.07324 0.07666 0.08448 0.09124 0.09348 0.09652 0.10424 0.10673 0.10882 0.11253 0.11895 0.12038 0.12673 0.13027 0.13295 0.13507 0.13697 0.14086 0.14459 0.14593 0.14800 0.15219 0.15549 0.15922 0.16389 0.16690 0.17491 0.17691 0.18147 0.18335 0.18875 0.19095 0.19423 0.19775 0.20019 0.20540 0.20904 0.21402 0.22347 0.22559 0.22736 0.23113 0.23438 0.23707 0.24178 0.24535 0.25123 0.26064 0.26837 0.27290 0.27924 0.28581 0.29078 0.29224 0.30248 0.31173 0.31395 0.31631 0.32279 0.33427 0.33534 0.34008 0.35080 0.35485 0.36065 0.36504 0.36680 0.37691 0.38136 0.38377 0.39002 0.39184 0.40497 0.40707 0.41241 0.41970 0.42584 0.42942 0.43671 0.44279 0.44690 0.45585 0.46189 0.46610 0.47214 0.47823 0.48604 0.49335 0.49814 0.50579 0.50802 0.51460 0.52093 0.52901 0.53747 0.55349 0.56254 0.56824 0.58137 0.59269 0.59969 0.60879 0.61749 0.62689 0.64193 0.65193 0.66055 0.68967 0.71051 0.72290 0.73708 0.75174 0.77342 0.77696 0.81298 0.81838 0.83818 0.84531 0.85419 0.87682 0.88051 0.89238 0.90611 0.90888 0.91527 0.92477 0.93551 0.95280 0.97139 0.97719 0.98798 0.99690 0.99779 1.00856 1.03018 1.03848 1.04188 1.04741 1.06479 1.07771 1.08033 1.09293 1.09623 1.10274 1.11493 1.13019 1.13567 1.14183 1.14619 1.16016 1.16395 1.17319 1.17561 1.18715 1.19674 1.20864 1.21598 1.23089 1.24024 1.26693 1.28013 1.30427 1.31167 1.34263 1.36154 1.38208 1.41762 1.43109 1.45579 1.46447 1.49468 1.54272 1.55942 1.62895 1.65702 1.71316 1.80449 22.38909 22.45999 22.50712 22.56437 22.58575 22.59464 22.60884 22.62555 22.62636 22.65294 22.66295 22.67660 22.68942 22.69578 22.71142 22.72395 22.75191 22.75786 22.76727 22.78417 31.54737 41.57417 41.58137 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 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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 54 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 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 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|54 H 1S|2S 1.13236 0.85938 0.94613 0.92225 1.17303 1.24192 1.01927 0.42875 0.48106 0.23898 1.13251 0.85919 0.97118 0.86261 1.03138 1.31033 1.03651 0.22883 0.45504 0.38913 1.15921 0.83098 0.82037 0.73868 0.96053 0.96540 1.14787 0.09524 0.06658 0.43836 1.17438 0.81383 0.71797 0.53933 0.85649 0.86786 0.84511 -0.11846 -0.04224 -0.09598 1.17433 0.81391 0.71598 0.63080 0.86888 0.85318 0.89482 0.06206 0.03239 0.13754 1.17430 0.81392 0.71725 0.59832 0.86641 0.85766 0.89954 0.03774 0.04123 0.15036 1.17435 0.81397 0.71572 0.63690 0.84835 0.86252 0.89372 -0.00824 0.02911 0.12505 1.17457 0.81378 0.73779 0.54415 0.79251 0.82508 0.85084 0.00144 0.03277 0.02516 1.17428 0.81409 0.71778 0.68622 0.86212 0.89531 0.90522 0.11731 0.16683 0.20675 1.17428 0.81417 0.71963 0.65021 0.84720 0.89804 0.91424 0.08716 0.18525 0.24525 1.17435 0.81375 0.71552 0.60755 0.86899 0.85159 0.85550 -0.00790 -0.07013 -0.08616 1.17426 0.81410 0.71590 0.68176 0.86369 0.88250 0.91742 0.09897 0.17785 0.22005 1.17432 0.81413 0.72045 0.64474 0.87515 0.85706 0.91697 0.15113 0.11435 0.24684 1.17425 0.81410 0.71983 0.69077 0.86997 0.89866 0.90925 0.07473 0.16240 0.19944 1.17422 0.81423 0.71801 0.74572 0.92280 0.91849 0.87369 0.30780 0.25294 0.16098 1.17442 0.81395 0.75580 0.34005 0.79230 0.94292 0.81446 -0.11415 -0.14209 0.20543 1.17427 0.81412 0.71897 0.65848 0.86370 0.90298 0.89876 0.07048 0.20919 0.20617 1.17422 0.81422 0.72630 0.70999 0.92275 0.93130 0.86497 0.24435 0.25383 0.14888 1.17432 0.81405 0.73494 0.59185 0.89777 0.92022 0.80124 0.08761 0.11755 0.29029 1.17423 0.81419 0.72026 0.74669 0.92870 0.91822 0.86242 0.26095 0.24244 0.15406 1.17423 0.81414 0.72356 0.65428 0.88334 0.87711 0.93218 0.08133 0.15393 0.22391 1.17456 0.81410 0.79018 0.27545 0.86125 0.87856 0.73201 0.04161 0.11586 0.18224 1.17422 0.81434 0.73218 0.71763 0.94161 0.80930 0.94620 0.21542 0.11396 0.20293 0.51670 0.27198 0.51897 0.23346 0.51424 0.27921 0.51600 0.26892 0.51366 0.26459 0.51701 0.26297 0.51589 0.26411 0.51842 0.25033 0.51702 0.27409 0.51392 0.27242 0.51524 0.26019 0.51364 0.26700 0.51067 0.27312 0.51449 0.24506 0.51341 0.26254 0.50974 0.25311 0.51358 0.26123 0.51602 0.25154 0.51080 0.24727 0.50971 0.25542 0.51206 0.27804 0.51725 0.25494 0.51215 0.26250 0.51258 0.24926 0.51249 0.26140 0.49123 0.17933 0.50797 0.24121 0.50914 0.24241 0.50257 0.21366 0.51101 0.25447 0.51109 0.26110 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 O O N 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 -0.443127 -0.276724 -0.223220 0.441707 -0.183883 -0.156736 -0.091453 0.201931 -0.545906 -0.535437 0.276931 -0.546491 -0.515125 -0.513392 -0.888876 0.416911 -0.517119 -0.790816 -0.429840 -0.822155 -0.518008 0.134177 -0.667784 0.211321 0.247570 0.206552 0.215074 0.221742 0.220013 0.220001 0.231245 0.208892 0.213665 0.224568 0.219358 0.216208 0.240450 0.224043 0.237152 0.225184 0.232444 0.241936 0.234865 0.209899 0.227814 0.225357 0.238155 0.226110 0.329444 0.250823 0.248450 0.283773 0.234523 0.227805 0.00000 -1.08746186e+00 -6.04914312e-01 -2.65363477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7641 -1.5375 -0.6745 3.2340 -186.5801 -134.5091 -136.4136 2.5151 4.0673 -0.4569 -34.0792 17.9918 16.0873 2.5151 4.0673 -0.4569 -133.1728 -4.9752 4.0532 40.7582 -75.0002 -26.4194 -6.8039 2.8527 4.2237 4.8676 -11680.0875 -1672.8744 -758.4956 -4.0747 145.4056 -18.3625 -3.3510 51.0796 5.6613 -1788.4043 -1566.1746 -404.1969 -11.2442 12.2906 1.7991 0 -984.6163053 5.082E-9 4.022E-5 -25.3370242,13.3764846,11.9605396,1.8699249,3.0239315,-0.3396696 C01 [X(C20H31N1O2)] -1.0874619 -0.6049143 -0.2653635 @ -0.000053492 0.000097208 0.000107728 0.000162790 0.000016106 -0.000016602 -0.000012636 -0.000083044 -0.000014752 0.000127979 -0.000008663 -0.000012828 -0.000032340 0.000085877 -0.000047946 0.000023667 0.000019047 0.000038077 0.000031616 0.000031413 -0.000050415 -0.000068838 -0.000021555 -0.000005657 -0.000008952 -0.000019198 0.000006594 0.000027566 -0.000005342 0.000006583 -0.000055212 -0.000002117 -0.000018191 0.000009274 -0.000043810 0.000001579 -0.000005684 -0.000057803 0.000045904 -0.000022907 0.000020463 -0.000007835 -0.000017142 -0.000082869 0.000013392 0.000029843 0.000092391 -0.000016866 0.000012876 -0.000004455 0.000012325 -0.000008846 0.000039948 0.000083703 -0.000071043 -0.000142715 -0.000011707 -0.000029981 -0.000029580 0.000014694 -0.000063298 0.000054952 -0.000004680 -0.000160345 0.000003382 0.000043332 0.000064033 0.000050798 -0.000086605 -0.000003390 -0.000012807 0.000001589 -0.000026024 0.000000692 -0.000032651 0.000011944 -0.000008916 0.000031344 0.000000010 -0.000022810 0.000004486 0.000014989 -0.000027865 -0.000023361 0.000011677 0.000031299 0.000002011 0.000004701 0.000014503 0.000002495 -0.000008174 -0.000018206 -0.000037820 -0.000003802 -0.000015391 0.000024744 0.000017217 0.000021231 -0.000026475 -0.000027024 0.000021157 0.000000298 0.000033838 0.000005342 0.000009928 -0.000018134 0.000025099 0.000008195 0.000030406 0.000030646 0.000028226 0.000000772 0.000025856 0.000008717 0.000005381 0.000038886 -0.000009188 -0.000001772 -0.000019966 -0.000017149 0.000035321 0.000004278 -0.000032878 0.000012115 -0.000018677 0.000000030 0.000007711 -0.000020391 -0.000007973 -0.000002801 -0.000003330 -0.000007570 0.000007146 0.000046445 -0.000001797 0.000016222 0.000014774 0.000020030 0.000001167 0.000003081 -0.000001718 0.000005615 -0.000010455 0.000025237 0.000006574 -0.000063290 -0.000113423 0.000008260 -0.000024099 0.000019509 0.000025956 -0.000010123 -0.000012973 -0.000019019 0.000009725 0.000009283 -0.000015449 -0.000006022 0.000023070 -0.000010357 -0.000021099 0.000025955 286.2194999999998 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000235498 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9812.inp" -scrdir="/scratch/" chk=000235498-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 000235498 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 16 16 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000042 0.015448 0.003677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2126.6548854309 292 676 292 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 54 54 54 1.00e+00 60 F C20H31NO2 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 0 286.2194999999998 AuxInfo=1/0/N:20,15,18,23,14,19,12,10,21,17,9,13,6,7,5,16,22,11,4,8,3,2,1/CRV:6.3,16.3,17.3,22.1/rA:54OO1NCCCCCCCCCCCCC3CCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7;s7s9;s8s10;s6;s4;s3s11;s11;s8;s14s16;s11;s17;s2s3s21;s3;s5;s6;s7;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;s19;s20;s20;s20;s1;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6860760 0.1342805 0.1227638 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= 20100 NPrTT= 100257 LenC2= 17804 LenP2D= 56258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 282 282 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.058926091171 -984.049812841970 0.009113249200 -984.411592085518 -0.361779243548 -984.182855092397 0.228736993120 -984.567197394064 -0.384342301666 -984.613790914626 -0.046593520562 -984.615803742356 -0.002012827730 -984.616000523875 -0.000196781520 -984.616024982602 -0.000024458726 -984.616033327047 -0.000008344446 -984.616294167105 -0.000260840058 -984.616303021814 -0.000008854709 -984.616302740677 0.000000281137 -984.616303109120 -0.000000368442 -984.616303124805 -0.000000015685 -984.616303125555 -0.000000000750 -984.616303125808 -0.000000000253 -984.616303125898 -0.000000000091 -984.616303126 18 9.794779247109e+02 -6.543428416236e+03 2.452679302968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652348 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= 790000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.38D+02 1.17D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D+02 3.43D+00. 162 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.43D-01 3.12D-02. 162 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.07D-04 8.06D-04. 75 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.12D-09 6.50D-06. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.49D-13 4.91D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.97D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 729 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.916 -15.720 213.013 0.871 -0.895 168.011 428.551 -55.089 389.166 2.375 -6.579 307.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12703.700S 2017-12-17T11:04:30.000+01:00 -18.75030 -18.72737 -14.04118 -9.99466 -9.95360 -9.94161 -9.92710 -9.91894 -9.90733 -9.90558 -9.90539 -9.90262 -9.90185 -9.89971 -9.89821 -9.89513 -9.89437 -9.89419 -9.89290 -9.88989 -9.88967 -9.88820 -9.87915 -0.94291 -0.91978 -0.86138 -0.78826 -0.76285 -0.73013 -0.71240 -0.68905 -0.67787 -0.66339 -0.64572 -0.63984 -0.61952 -0.61763 -0.58709 -0.57582 -0.55134 -0.54700 -0.51736 -0.50602 -0.49889 -0.47664 -0.45681 -0.45117 -0.43989 -0.43133 -0.42353 -0.41676 -0.40643 -0.39729 -0.39504 -0.39000 -0.38710 -0.38038 -0.37237 -0.36605 -0.36337 -0.35586 -0.35361 -0.34982 -0.34629 -0.34159 -0.33863 -0.33169 -0.33057 -0.32929 -0.32248 -0.31999 -0.31539 -0.30216 -0.30049 -0.29311 -0.28831 -0.28593 -0.27997 -0.27640 -0.26987 -0.26523 -0.25554 -0.25495 -0.24384 -0.20761 -0.19750 -0.18152 -0.03787 0.01028 0.03930 0.06246 0.07059 0.07324 0.07666 0.08448 0.09124 0.09348 0.09652 0.10424 0.10673 0.10882 0.11253 0.11895 0.12038 0.12673 0.13027 0.13295 0.13507 0.13697 0.14086 0.14459 0.14593 0.14800 0.15219 0.15549 0.15922 0.16389 0.16690 0.17491 0.17691 0.18147 0.18335 0.18875 0.19095 0.19423 0.19775 0.20019 0.20540 0.20904 0.21402 0.22347 0.22559 0.22736 0.23113 0.23437 0.23707 0.24178 0.24535 0.25123 0.26064 0.26837 0.27290 0.27924 0.28581 0.29078 0.29224 0.30248 0.31173 0.31395 0.31631 0.32279 0.33427 0.33534 0.34008 0.35080 0.35485 0.36065 0.36504 0.36680 0.37691 0.38136 0.38377 0.39002 0.39184 0.40497 0.40707 0.41242 0.41970 0.42584 0.42943 0.43671 0.44280 0.44690 0.45585 0.46189 0.46610 0.47214 0.47823 0.48605 0.49335 0.49814 0.50579 0.50802 0.51459 0.52093 0.52901 0.53747 0.55349 0.56254 0.56824 0.58137 0.59269 0.59968 0.60880 0.61749 0.62690 0.64193 0.65193 0.66055 0.68967 0.71051 0.72290 0.73709 0.75174 0.77342 0.77696 0.81298 0.81838 0.83818 0.84530 0.85419 0.87682 0.88051 0.89238 0.90611 0.90888 0.91527 0.92477 0.93551 0.95280 0.97139 0.97719 0.98798 0.99690 0.99779 1.00856 1.03018 1.03848 1.04188 1.04741 1.06479 1.07771 1.08033 1.09293 1.09623 1.10274 1.11493 1.13019 1.13567 1.14183 1.14619 1.16016 1.16395 1.17319 1.17561 1.18715 1.19674 1.20864 1.21598 1.23089 1.24024 1.26693 1.28013 1.30427 1.31166 1.34263 1.36155 1.38208 1.41762 1.43109 1.45579 1.46447 1.49468 1.54272 1.55942 1.62895 1.65702 1.71316 1.80448 22.38909 22.45999 22.50712 22.56437 22.58575 22.59464 22.60884 22.62555 22.62636 22.65294 22.66295 22.67660 22.68942 22.69578 22.71143 22.72395 22.75191 22.75786 22.76727 22.78417 31.54737 41.57417 41.58137 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 O O N 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 -0.443121 -0.276727 -0.223216 0.441712 -0.183846 -0.156758 -0.091413 0.201896 -0.545893 -0.535444 0.276957 -0.546509 -0.515123 -0.513391 -0.888901 0.416902 -0.517127 -0.790806 -0.429843 -0.822172 -0.518000 0.134179 -0.667778 0.211315 0.247563 0.206541 0.215078 0.221745 0.220011 0.219999 0.231248 0.208898 0.213664 0.224563 0.219356 0.216209 0.240452 0.224041 0.237155 0.225186 0.232443 0.241941 0.234866 0.209902 0.227814 0.225360 0.238157 0.226109 0.329443 0.250821 0.248447 0.283771 0.234520 0.227803 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 N C C C C C C C C C C C C C C C C C C C C -0.113677 -0.276727 -0.223216 0.441712 0.027469 0.090805 0.115128 0.201896 -0.109071 -0.095434 0.276957 -0.106363 -0.076896 -0.077825 -0.187253 0.416902 -0.059498 -0.104098 -0.202029 -0.132546 -0.018732 0.134179 0.078317 0.00000 -1.08489375e+00 6.06040860e-01 2.73385316e-01 2.79915908e+02 -1.57204546e+01 2.13013137e+02 8.70557069e-01 -8.94601151e-01 1.68010879e+02 -13.7647 -7.7761 0.0003 0.0004 0.0008 12.6600 32.9682 45.7907 79.4225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6475 45.6412 79.4017 86.4884 108.1248 116.1217 156.2563 180.4015 194.6787 206.4429 213.8998 221.5939 244.9910 252.6472 255.7568 265.8848 280.3638 285.6319 305.9412 313.8034 319.7946 332.1849 348.8392 358.6645 378.1953 385.2670 393.4256 397.5001 423.2239 444.0838 461.4441 474.6780 498.4957 501.6756 534.2672 553.3879 562.7843 574.2014 593.8333 629.0413 642.1329 683.6887 685.1904 707.4794 788.1060 792.3415 797.8376 825.5229 834.1557 850.3964 857.1932 890.8317 900.6089 908.3276 920.7219 926.9555 940.6848 973.8772 976.9775 984.9450 997.5408 1001.3317 1015.1273 1028.7319 1039.3089 1054.9705 1060.2412 1072.5681 1088.9619 1093.2298 1099.2046 1118.7021 1124.4679 1129.5494 1132.0445 1143.9183 1153.5758 1159.1975 1168.7888 1180.1113 1187.9386 1205.8854 1211.6761 1217.1848 1224.8845 1239.6234 1249.4557 1255.5474 1267.6149 1276.7578 1289.3452 1296.2696 1297.9763 1317.2430 1318.9337 1323.4913 1328.5413 1330.5528 1335.7931 1340.1922 1351.0822 1355.1506 1362.5174 1372.2663 1386.4807 1390.6959 1396.0603 1415.2236 1449.8223 1457.5931 1459.9538 1462.6169 1466.1960 1468.9450 1473.4994 1478.3449 1478.9444 1480.1416 1488.5300 1492.1525 1494.0432 1498.9434 1501.5132 1583.0335 1663.0599 2919.1162 2921.6819 2925.0000 2970.7889 2973.3269 2976.6873 2981.9219 2982.3627 2983.4612 2983.9460 2990.6494 2993.4377 2995.2411 2999.4546 3000.6140 3027.8142 3041.5318 3044.3105 3049.9725 3059.4068 3063.7929 3066.3235 3067.1292 3077.3511 3081.8080 3082.6388 3089.3832 3098.3102 3121.1396 3134.7639 3563.7552 4.5306 3.1262 5.0452 3.0534 3.4580 2.7435 2.1511 2.2826 3.8275 2.1362 1.6899 2.2422 1.2746 1.2431 1.4070 1.6024 2.0805 1.9790 3.1322 2.9149 2.7988 2.2576 2.4796 1.9617 2.1928 1.8908 3.1374 2.5529 3.7472 4.0972 3.2182 3.2085 3.8922 2.9820 2.6663 2.8646 3.2889 3.7687 4.0272 4.2367 3.8499 2.6761 2.6277 3.3568 1.5739 2.8003 1.6442 1.8253 2.0050 2.2114 2.2862 2.3812 2.1701 1.7449 1.8355 1.6862 1.7816 1.7443 2.2981 2.4114 2.3756 2.2698 1.8582 1.8243 1.8978 2.1051 2.0536 2.0674 1.8002 2.0358 2.3575 1.4717 1.8661 2.1671 1.6826 1.9158 1.9982 1.8593 1.8454 2.1024 1.7889 2.0756 1.3224 1.5712 2.0295 1.4720 1.5879 2.5147 1.6867 1.4050 1.3988 1.2836 1.6415 1.6150 1.5331 1.5334 1.7529 1.4538 1.4602 1.5771 1.4928 1.6322 1.6368 1.9730 1.2060 1.2749 1.2287 1.2345 1.0773 1.0640 1.0912 1.0613 1.0808 1.0800 1.0732 1.0688 1.0826 1.0757 1.0618 1.0624 1.0555 1.0566 1.0619 9.0255 7.4497 1.0812 1.0685 1.0788 1.0773 1.0621 1.0406 1.0493 1.0441 1.0627 1.0431 1.0602 1.0435 1.0785 1.0651 1.0663 1.1007 1.1008 1.1007 1.0978 1.0984 1.0982 1.1017 1.1000 1.0991 1.0966 1.0984 1.0993 1.0995 1.0990 1.0892 1.0653 0.0028 0.0038 0.0187 0.0135 0.0238 0.0218 0.0309 0.0438 0.0855 0.0536 0.0456 0.0649 0.0451 0.0468 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