Gaussian 09 GINC-KIMIK2070 CBGUSER 000077271 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.2655999999998 0 1 AuxInfo=1/0/N:26,27,24,25,10,22,23,20,21,17,18,9,11,5,6,7,8,12,19,15,16,13,14,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3,23.3/rA:58ONNNCCCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s4s10;s3;s4;s4;s13;s14;s15;s16s17;s1s12;s13;s14;s15;s16;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11143.inp" -scrdir="/scratch/" chk=000077271.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 19 58 5 6 9 7 8 12 11 13 14 7 28 29 8 30 31 32 33 34 35 10 36 37 11 38 39 40 41 19 42 43 15 20 16 21 17 22 18 23 18 44 45 46 47 48 49 24 50 25 51 26 52 27 53 26 54 27 55 56 57 1.4215 0.9724 1.468 1.468 1.4617 1.4679 1.468 1.4616 1.4718 1.4222 1.4189 1.5326 1.0939 1.0984 1.5325 1.0969 1.0986 1.0968 1.0988 1.0984 1.0937 1.5318 1.0987 1.0911 1.5283 1.0959 1.0951 1.0963 1.0971 1.5203 1.0983 1.0978 1.4162 1.421 1.4048 1.412 1.5141 1.4174 1.5014 1.4064 1.5199 1.0981 1.0988 1.0918 1.0978 1.0952 1.0919 1.397 1.0866 1.3961 1.0884 1.3895 1.0891 1.3919 1.0874 1.3814 1.0859 1.3878 1.0859 1.0853 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 7 7 8 11 11 13 2 2 2 7 7 28 2 2 2 8 8 30 3 3 3 5 5 32 3 3 3 6 6 34 2 2 2 10 10 36 9 9 9 11 11 38 4 4 4 10 10 40 3 3 3 19 19 42 4 4 15 4 4 16 13 13 17 14 14 18 15 15 15 18 18 44 16 16 16 17 17 46 1 1 1 12 12 48 13 13 24 14 14 25 15 15 26 16 16 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 58 6 9 9 8 12 12 13 14 14 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 19 42 43 42 43 43 15 20 20 16 21 21 17 22 22 18 23 23 18 44 45 44 45 45 17 46 47 46 47 47 12 48 49 48 49 49 24 50 50 25 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 107.1283 110.4464 110.808 110.8001 110.4135 110.8094 110.8076 117.6279 113.8235 128.1578 110.8556 111.8225 111.0522 105.6216 109.6965 107.5989 110.8763 109.6751 110.8968 108.2967 109.6677 107.3261 110.8357 109.7381 110.884 108.3065 109.6501 107.3264 110.8606 111.1075 111.7824 109.748 105.4187 107.7229 111.952 110.3872 110.7014 108.3043 109.4714 105.8124 114.5955 111.2896 106.6866 109.0396 111.2741 103.3703 110.7188 111.5801 112.4516 111.6016 106.2931 103.9116 110.6744 111.8273 110.1502 109.8774 108.1976 105.9482 124.2523 119.3058 116.4019 121.6869 120.6445 117.6668 125.9457 119.6902 114.3639 120.265 120.3485 119.3847 116.2538 108.2578 108.0441 110.7462 106.3457 106.7531 109.8513 111.3027 109.3526 112.3063 108.3161 105.5529 108.7416 108.4931 105.7596 111.2554 113.1751 109.1759 123.0069 121.9768 114.9764 121.6832 120.6956 117.594 122.0227 119.8849 118.0901 120.7998 120.3775 118.8227 119.7332 120.018 120.2418 119.8778 119.9857 120.1355 119.1256 120.3615 120.5128 119.6238 120.1484 120.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 58 58 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 13 13 13 14 14 14 11 11 14 14 11 11 13 13 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 42 42 42 43 43 43 4 4 20 20 4 4 15 15 4 4 21 21 4 4 16 16 13 13 13 22 22 22 13 13 17 17 14 14 14 23 23 23 14 14 18 18 15 15 15 44 44 44 45 45 45 13 13 50 50 14 14 51 51 15 15 52 52 16 16 53 53 20 20 54 54 21 21 55 55 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 17 17 22 22 22 22 18 18 18 18 18 18 23 23 23 23 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 12 48 49 7 28 29 7 28 29 8 30 31 8 30 31 10 36 37 10 36 37 5 32 33 5 32 33 6 34 35 6 34 35 19 42 43 19 42 43 10 40 41 10 40 41 15 20 15 20 16 21 16 21 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 11 38 39 11 38 39 11 38 39 4 40 41 4 40 41 4 40 41 1 48 49 1 48 49 1 48 49 17 22 17 22 24 50 24 50 18 23 18 23 25 51 25 51 18 44 45 18 44 45 26 52 26 52 17 46 47 17 46 47 27 53 27 53 16 46 47 16 46 47 16 46 47 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 57 -178.9101 -57.7689 59.2492 -56.7087 -174.287 65.5068 -179.8776 62.5441 -57.6621 56.6638 176.2149 -65.4218 179.8373 -60.6117 57.7516 -59.7296 61.003 177.824 177.306 -61.9614 54.8596 -56.8067 -176.3848 65.2199 -179.9632 60.4587 -57.9367 56.7642 -65.5589 174.0662 179.9217 57.5987 -62.7762 -175.3047 61.8332 -55.6995 61.7666 -61.0954 -178.6281 -63.2612 61.6902 177.9979 123.3246 -111.724 4.5837 160.1178 -22.2691 -27.5501 150.0629 -136.6266 42.8739 50.7984 -129.7011 57.0295 177.4624 -65.7154 178.3335 -61.2336 55.5886 -65.973 54.4599 171.2821 -56.9351 66.1762 -178.0689 -177.3088 -54.1976 61.5573 65.8652 -171.0236 -55.2687 -57.9909 66.3018 178.3817 -179.9248 -55.6321 56.4478 65.1536 -170.5537 -58.4738 -57.6936 177.3672 64.7147 176.8285 51.8894 -60.7631 63.4449 -61.4942 -174.1467 179.2607 59.8294 -63.5309 -56.7518 -176.1831 60.4566 58.4883 -60.943 175.6967 -3.6163 176.1821 178.7076 -1.494 -177.2748 0.3085 0.5226 178.1059 -0.1097 179.3929 -179.6244 -0.1219 -179.4989 2.4467 0.0212 -178.0333 -25.6902 99.6639 -145.0777 154.502 -80.1439 35.1145 1.5602 -179.0028 -178.619 0.818 -67.3599 57.6636 173.8941 113.1327 -121.8438 -5.6133 0.1163 -179.9209 179.6232 -0.414 75.4478 -48.9966 -165.1701 -48.6342 -173.0786 70.7479 -164.2486 71.307 -44.8665 0.48 179.5206 -177.2586 1.782 0.0885 -179.5581 178.2008 -1.4458 -0.5301 179.578 -179.9767 0.1314 -0.0048 179.8771 -179.9681 -0.0863 -0.4819 179.4099 -179.5203 0.3714 -0.0961 -179.9779 179.55 -0.3318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126913 LenC2= 21409 LenP2D= 65272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.15D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00190 0.00327 0.00387 0.00541 0.00669 0.00774 0.00929 0.01023 0.01073 0.01160 0.01252 0.01378 0.01519 0.01567 0.01654 0.01689 0.01880 0.01940 0.01993 0.02034 0.02053 0.02065 0.02100 0.02190 0.02194 0.02208 0.02222 0.02223 0.02284 0.02439 0.02478 0.02621 0.02812 0.03604 0.03875 0.04270 0.04396 0.04460 0.04597 0.04727 0.04855 0.04890 0.05314 0.05470 0.05532 0.05566 0.05625 0.05698 0.05736 0.05954 0.06092 0.06169 0.06190 0.06665 0.07705 0.08155 0.08839 0.08864 0.08976 0.08983 0.09049 0.09061 0.09136 0.09251 0.09414 0.09464 0.09809 0.09924 0.11280 0.11932 0.12050 0.12532 0.12720 0.12893 0.13004 0.13348 0.14328 0.15605 0.15961 0.15993 0.15998 0.15999 0.16001 0.16004 0.16009 0.16049 0.16235 0.16277 0.16584 0.19179 0.20406 0.20639 0.21551 0.21670 0.21963 0.21998 0.22422 0.22517 0.22649 0.22949 0.23992 0.24142 0.24654 0.25156 0.27177 0.27876 0.28724 0.29202 0.29487 0.29986 0.30458 0.30806 0.31692 0.32850 0.33255 0.33522 0.33810 0.33825 0.33836 0.33852 0.33857 0.33867 0.33878 0.33896 0.33940 0.33979 0.34032 0.34034 0.34154 0.34190 0.34228 0.34265 0.34374 0.34482 0.34613 0.34626 0.34741 0.34885 0.34910 0.35103 0.35162 0.35279 0.35289 0.35335 0.35486 0.35656 0.35827 0.35958 0.36526 0.36876 0.38898 0.39322 0.40156 0.41106 0.41159 0.41598 0.42192 0.43158 0.44294 0.45212 0.45674 0.46215 0.46937 0.47418 0.48285 0.51425 0.53838 RFO step: Lambda=-8.26970977D-08. 1 2 0.00090832 0.00000054 0.00000037 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 2.78606 1.86996 2.80192 2.80276 2.80347 2.80338 2.80649 2.80137 2.81627 2.71434 2.72430 2.90635 2.08912 2.11637 2.90507 2.09019 2.11558 2.09004 2.11616 2.11552 2.08854 2.92056 2.11342 2.09079 2.92254 2.09452 2.08930 2.09771 2.08364 2.90009 2.10994 2.08889 2.71727 2.70429 2.68952 2.68544 2.89124 2.68264 2.85487 2.67448 2.92491 2.09612 2.09274 2.09370 2.08895 2.09576 2.09898 2.65777 2.06454 2.66503 2.06963 2.66149 2.07482 2.66973 2.07339 2.66680 2.07112 2.67153 2.07089 2.06908 2.06999 1.90969 1.92669 1.97783 1.98366 1.92180 1.97452 1.97391 2.07530 2.02078 2.14739 1.92996 1.90645 1.93978 1.90546 1.89768 1.88366 1.92094 1.89563 1.95176 1.90649 1.89806 1.89033 1.92438 1.89697 1.95057 1.90867 1.89573 1.88685 1.92915 1.94117 1.90694 1.89484 1.90707 1.88386 1.96250 1.94981 1.88345 1.91168 1.88730 1.86524 1.94767 1.92221 1.90388 1.88810 1.93719 1.86292 1.97037 1.95643 1.86978 1.93200 1.85311 1.87545 1.94601 1.96525 1.89929 1.90072 1.88165 1.86748 2.17401 2.05570 2.05343 2.11149 2.08816 2.08231 2.20310 2.06700 2.01297 2.08185 2.07953 2.12100 2.02808 1.91437 1.87510 1.88354 1.90316 1.85190 1.93000 1.93150 1.91821 1.90201 1.90381 1.87732 1.84912 1.94818 1.93212 1.90625 1.93329 1.89491 2.13796 2.08511 2.05981 2.10953 2.08524 2.08822 2.15194 2.05200 2.07916 2.11991 2.07111 2.09203 2.09259 2.08470 2.10587 2.09438 2.08908 2.09964 2.06319 2.10577 2.11416 2.08057 2.10062 2.10200 -3.11540 -1.04218 1.07080 -1.00763 -3.10497 1.10174 3.02785 0.93050 -1.14597 1.00762 3.09399 -1.10408 -3.03102 -0.94464 1.14047 -1.40116 0.75662 2.80208 2.66388 -1.46153 0.58393 -1.00701 -3.09893 1.10331 3.04844 0.95652 -1.12443 1.01515 -1.09102 3.11429 -3.03996 1.13706 -0.94082 -2.65279 1.48783 -0.57957 1.43019 -0.71237 -2.77977 -1.14954 1.04670 3.09988 2.28178 -1.80516 0.24802 2.79504 -0.33558 -0.65846 2.49411 -2.36806 0.72012 1.07648 -2.11852 1.00668 3.09151 -1.13611 3.10462 -1.09373 0.96183 -1.12754 0.95730 3.01285 -1.01423 1.11933 -3.11330 -3.09399 -0.96042 1.09013 1.12936 -3.02026 -0.96970 -1.08184 1.01545 3.05460 3.02247 -1.16342 0.87573 0.99585 3.09315 -1.15089 -1.22082 2.85305 0.82281 2.94515 0.73583 -1.29441 0.90682 -1.30250 2.95045 -3.13058 1.05188 -1.03436 -0.95150 -3.05222 1.14472 1.06888 -1.03185 -3.11809 -0.02957 3.12956 3.10106 -0.02299 -3.13136 -0.01695 0.02044 3.13485 -0.08126 3.10264 3.11357 0.01428 -3.09048 0.07242 -0.00140 -3.12168 -0.35390 1.78761 -2.49003 2.77063 -1.37105 0.63450 0.00938 3.13697 -3.11656 0.01103 -1.17662 0.93271 3.00368 1.92162 -2.25222 -0.18125 -0.01906 3.13958 -3.11736 0.04127 1.25927 -0.86751 -2.91247 -0.89831 -3.02509 1.21314 -2.90260 1.25380 -0.79115 -0.00296 3.13176 -3.11775 0.01697 -0.00723 -3.13435 3.11302 -0.01411 0.00827 3.13781 -3.11912 0.01043 0.01051 -3.13097 3.13487 -0.00662 -0.01148 -3.14096 3.13707 0.00759 0.00275 -3.13895 3.12979 -0.01191 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 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0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00015 -0.00005 -0.00003 0.00009 -0.00024 0.00012 0.00032 0.00010 0.00001 -0.00003 -0.00004 -0.00006 0.00001 0.00017 0.00004 0.00000 -0.00009 -0.00007 -0.00006 0.00006 0.00009 0.00003 -0.00016 0.00002 -0.00005 0.00005 -0.00005 0.00004 0.00002 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00008 -0.00010 -0.00005 -0.00012 -0.00004 -0.00002 0.00017 0.00002 0.00000 0.00000 -0.00002 0.00010 0.00016 0.00001 -0.00026 0.00003 -0.00007 0.00001 -0.00003 0.00001 0.00005 0.00012 -0.00012 -0.00001 0.00005 0.00000 -0.00005 -0.00017 0.00003 0.00014 0.00001 0.00003 -0.00004 -0.00017 0.00008 0.00002 -0.00007 0.00014 0.00001 -0.00013 0.00002 -0.00003 0.00005 0.00007 0.00003 -0.00002 0.00016 -0.00005 -0.00013 0.00005 -0.00001 -0.00002 0.00012 -0.00009 0.00001 0.00010 -0.00011 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00324 0.00316 0.00322 0.00030 0.00028 0.00028 0.00053 0.00051 0.00051 -0.00033 -0.00032 -0.00036 -0.00050 -0.00049 -0.00053 0.00022 0.00036 0.00031 0.00038 0.00052 0.00047 -0.00002 0.00008 0.00006 -0.00007 0.00003 0.00001 -0.00005 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00103 -0.00096 -0.00099 -0.00101 -0.00094 -0.00097 -0.00001 0.00019 -0.00008 -0.00080 -0.00061 -0.00087 -0.00012 -0.00012 0.00069 0.00070 0.00019 0.00021 -0.00054 -0.00052 -0.00004 0.00001 -0.00013 0.00001 0.00006 -0.00008 -0.00003 0.00002 -0.00012 0.00015 0.00013 0.00011 0.00005 0.00004 0.00001 0.00021 0.00020 0.00017 -0.00051 -0.00040 -0.00044 -0.00061 -0.00050 -0.00054 -0.00054 -0.00043 -0.00047 0.00027 0.00017 0.00039 0.00029 0.00019 0.00041 0.00017 0.00008 0.00030 0.00033 0.00022 0.00029 0.00024 0.00014 0.00020 0.00029 0.00018 0.00024 0.00040 0.00028 0.00039 0.00027 -0.00016 -0.00006 -0.00015 -0.00006 -0.00018 -0.00005 -0.00020 -0.00007 -0.00002 0.00014 0.00000 0.00016 -0.00132 -0.00147 -0.00141 -0.00120 -0.00135 -0.00129 -0.00022 -0.00011 -0.00032 -0.00021 0.00012 0.00011 0.00014 -0.00001 -0.00002 0.00001 0.00006 0.00006 0.00020 0.00019 0.00095 0.00097 0.00087 0.00101 0.00104 0.00094 0.00097 0.00099 0.00089 -0.00004 0.00000 -0.00013 -0.00010 0.00007 0.00002 -0.00008 -0.00014 0.00003 0.00007 -0.00009 -0.00004 0.00001 -0.00008 0.00002 -0.00007 0.00010 0.00006 0.00006 0.00002 -0.00008 0.00001 -0.00003 0.00007 2.78603 1.86997 2.80193 2.80275 2.80347 2.80334 2.80645 2.80140 2.81634 2.71435 2.72425 2.90637 2.08913 2.11642 2.90510 2.09021 2.11562 2.09006 2.11620 2.11556 2.08854 2.92058 2.11345 2.09084 2.92254 2.09452 2.08928 2.09773 2.08366 2.90005 2.10995 2.08892 2.71733 2.70423 2.68955 2.68544 2.89123 2.68260 2.85489 2.67445 2.92499 2.09613 2.09272 2.09371 2.08895 2.09578 2.09899 2.65780 2.06453 2.66507 2.06962 2.66155 2.07481 2.66976 2.07339 2.66676 2.07113 2.67150 2.07090 2.06909 2.06999 1.90968 1.92669 1.97780 1.98351 1.92174 1.97449 1.97400 2.07506 2.02090 2.14771 1.93007 1.90646 1.93975 1.90543 1.89762 1.88367 1.92110 1.89568 1.95176 1.90640 1.89799 1.89027 1.92444 1.89706 1.95060 1.90851 1.89574 1.88681 1.92920 1.94112 1.90698 1.89486 1.90701 1.88385 1.96256 1.94981 1.88345 1.91175 1.88720 1.86519 1.94755 1.92216 1.90386 1.88828 1.93721 1.86292 1.97037 1.95641 1.86988 1.93216 1.85312 1.87519 1.94604 1.96518 1.89930 1.90069 1.88166 1.86753 2.17413 2.05558 2.05342 2.11154 2.08817 2.08226 2.20293 2.06702 2.01311 2.08186 2.07956 2.12096 2.02791 1.91446 1.87513 1.88347 1.90330 1.85190 1.92987 1.93152 1.91817 1.90205 1.90388 1.87736 1.84911 1.94833 1.93206 1.90612 1.93334 1.89490 2.13794 2.08523 2.05971 2.10954 2.08534 2.08810 2.15192 2.05199 2.07919 2.11993 2.07111 2.09202 2.09265 2.08464 2.10588 2.09441 2.08903 2.09966 2.06316 2.10579 2.11417 2.08052 2.10065 2.10201 -3.11216 -1.03902 1.07402 -1.00732 -3.10469 1.10202 3.02838 0.93101 -1.14546 1.00728 3.09367 -1.10444 -3.03152 -0.94513 1.13994 -1.40094 0.75698 2.80238 2.66426 -1.46100 0.58440 -1.00703 -3.09885 1.10337 3.04836 0.95654 -1.12442 1.01510 -1.09109 3.11422 -3.04003 1.13697 -0.94091 -2.65382 1.48687 -0.58056 1.42918 -0.71331 -2.78074 -1.14955 1.04689 3.09980 2.28098 -1.80577 0.24715 2.79492 -0.33570 -0.65777 2.49481 -2.36788 0.72032 1.07594 -2.11905 1.00664 3.09152 -1.13624 3.10463 -1.09367 0.96175 -1.12757 0.95731 3.01273 -1.01409 1.11947 -3.11319 -3.09394 -0.96038 1.09014 1.12957 -3.02006 -0.96953 -1.08235 1.01505 3.05416 3.02187 -1.16392 0.87519 0.99532 3.09272 -1.15136 -1.22055 2.85322 0.82321 2.94543 0.73602 -1.29400 0.90699 -1.30242 2.95075 -3.13025 1.05210 -1.03408 -0.95125 -3.05209 1.14492 1.06917 -1.03166 -3.11784 -0.02917 3.12984 3.10146 -0.02272 -3.13151 -0.01701 0.02029 3.13479 -0.08144 3.10259 3.11337 0.01421 -3.09050 0.07256 -0.00140 -3.12152 -0.35522 1.78614 -2.49144 2.76943 -1.37240 0.63321 0.00916 3.13686 -3.11689 0.01082 -1.17650 0.93282 3.00382 1.92161 -2.25225 -0.18125 -0.01899 3.13963 -3.11716 0.04146 1.26021 -0.86654 -2.91160 -0.89730 -3.02405 1.21408 -2.90164 1.25479 -0.79026 -0.00300 3.13176 -3.11788 0.01688 -0.00715 -3.13434 3.11294 -0.01425 0.00829 3.13788 -3.11921 0.01038 0.01053 -3.13106 3.13489 -0.00670 -0.01138 -3.14091 3.13714 0.00761 0.00267 -3.13894 3.12976 -0.01184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.004436 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.107865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 19 58 5 6 9 7 8 12 11 13 14 7 28 29 8 30 31 32 33 34 35 10 36 37 11 38 39 40 41 19 42 43 15 20 16 21 17 22 18 23 18 44 45 46 47 48 49 24 50 25 51 26 52 27 53 26 54 27 55 56 57 1.4743 0.9895 1.4827 1.4832 1.4835 1.4835 1.4851 1.4824 1.4903 1.4364 1.4416 1.538 1.1055 1.1199 1.5373 1.1061 1.1195 1.106 1.1198 1.1195 1.1052 1.5455 1.1184 1.1064 1.5465 1.1084 1.1056 1.1101 1.1026 1.5347 1.1165 1.1054 1.4379 1.431 1.4232 1.4211 1.53 1.4196 1.5107 1.4153 1.5478 1.1092 1.1074 1.1079 1.1054 1.109 1.1107 1.4064 1.0925 1.4103 1.0952 1.4084 1.0979 1.4128 1.0972 1.4112 1.096 1.4137 1.0959 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 6 7 7 8 11 11 13 2 2 2 7 7 28 2 2 2 8 8 30 3 3 3 5 5 32 3 3 3 6 6 34 2 2 2 10 10 36 9 9 9 11 11 38 4 4 4 10 10 40 3 3 3 19 19 42 4 4 15 4 4 16 13 13 17 14 14 18 15 15 15 18 18 44 16 16 16 17 17 46 1 1 1 12 12 48 13 13 24 14 14 25 15 15 26 16 16 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 58 6 9 9 8 12 12 13 14 14 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 19 42 43 42 43 43 15 20 20 16 21 21 17 22 22 18 23 23 18 44 45 44 45 45 17 46 47 46 47 47 12 48 49 48 49 49 24 50 50 25 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 109.4169 110.391 113.3215 113.6551 110.111 113.1317 113.0966 118.9058 115.7824 123.0363 110.5788 109.2315 111.1409 109.1749 108.729 107.9257 110.0615 108.6118 111.8274 109.2337 108.7508 108.3078 110.2586 108.6884 111.7595 109.3589 108.6171 108.1088 110.5321 111.2207 109.2598 108.5665 109.2668 107.9371 112.443 111.716 107.9139 109.5311 108.1345 106.8705 111.5933 110.1344 109.0841 108.1803 110.9928 106.7376 112.894 112.0953 107.1307 110.6953 106.1754 107.4553 111.4983 112.6005 108.8211 108.9032 107.8104 106.9989 124.5614 117.7828 117.6529 120.9795 119.643 119.3077 126.2281 118.4302 115.3348 119.2813 119.1483 121.5246 116.2007 109.6853 107.4356 107.9189 109.0432 106.1058 110.5808 110.6666 109.9051 108.9769 109.0803 107.5628 105.947 111.6222 110.7021 109.22 110.7692 108.5701 122.4959 119.4682 118.0183 120.8671 119.4756 119.6461 123.2973 117.5708 119.1272 121.4619 118.6661 119.8647 119.8969 119.4445 120.6575 119.9989 119.6953 120.3005 118.212 120.6519 121.1324 119.2077 120.3564 120.4359 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 58 58 58 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 13 13 13 14 14 14 11 11 14 14 11 11 13 13 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 42 42 42 43 43 43 4 4 20 20 4 4 15 15 4 4 21 21 4 4 16 16 13 13 13 22 22 22 13 13 17 17 14 14 14 23 23 23 14 14 18 18 15 15 15 44 44 44 45 45 45 13 13 50 50 14 14 51 51 15 15 52 52 16 16 53 53 20 20 54 54 21 21 55 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 17 17 22 22 22 22 18 18 18 18 18 18 23 23 23 23 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 12 48 49 7 28 29 7 28 29 8 30 31 8 30 31 10 36 37 10 36 37 5 32 33 5 32 33 6 34 35 6 34 35 19 42 43 19 42 43 10 40 41 10 40 41 15 20 15 20 16 21 16 21 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 11 38 39 11 38 39 11 38 39 4 40 41 4 40 41 4 40 41 1 48 49 1 48 49 1 48 49 17 22 17 22 24 50 24 50 18 23 18 23 25 51 25 51 18 44 45 18 44 45 26 52 26 52 17 46 47 17 46 47 27 53 27 53 16 46 47 16 46 47 16 46 47 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 -178.4992 -59.7126 61.3525 -57.7327 -177.9019 63.1253 173.483 53.3138 -65.659 57.7323 177.2726 -63.2593 -173.6644 -54.124 65.344 -80.2807 43.351 160.5472 152.6291 -83.7392 33.457 -57.6973 -177.5556 63.2148 174.6627 54.8044 -64.4252 58.1637 -62.5107 178.4354 -174.1769 65.1487 -53.9052 -151.9939 85.2465 -33.2067 81.944 -40.8157 -159.2689 -65.8641 59.9713 177.6101 130.7366 -103.428 14.2107 160.1438 -19.2273 -37.727 142.9019 -135.6801 41.2596 61.6778 -121.3825 57.6785 177.1307 -65.0944 177.8815 -62.6662 55.1087 -64.6033 54.849 172.6239 -58.1113 64.1331 -178.3788 -177.2726 -55.0281 62.4599 64.7075 -173.048 -55.56 -61.9849 58.1812 175.0157 173.175 -66.659 50.1755 57.0582 177.2243 -65.9412 -69.9476 163.4677 47.1437 168.7446 42.1599 -74.1641 51.957 -74.6277 169.0483 -179.3691 60.2681 -59.2646 -54.5168 -174.8796 65.5877 61.2423 -59.1205 -178.6532 -1.6942 179.3106 177.6777 -1.3174 -179.4134 -0.971 1.1712 179.6137 -4.6558 177.7681 178.3945 0.8183 -177.0714 4.1496 -0.0802 -178.8592 -20.2769 102.4226 -142.6683 158.7454 -78.5551 36.354 0.5373 179.735 -178.5659 0.6318 -67.4156 53.4405 172.0983 110.1009 -129.043 -10.3851 -1.0918 179.8845 -178.6116 2.3647 72.1507 -49.7049 -166.8722 -51.4694 -173.325 69.5078 -166.3069 71.8375 -45.3298 -0.1697 179.4364 -178.6336 0.9725 -0.414 -179.5853 178.363 -0.8083 0.4736 179.7832 -178.7123 0.5973 0.6024 -179.3915 179.6146 -0.3794 -0.6578 -179.964 179.741 0.4348 0.1575 -179.8486 179.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.5728 0.8204 -1.5477 1.8430 -170.1183 -159.2747 -148.1066 -2.1506 -9.1008 8.5521 -10.9518 -0.1082 11.0599 -2.1506 -9.1008 8.5521 -75.6045 -29.1991 9.0964 -18.2479 19.2490 -128.2500 15.2519 -14.1265 11.2111 -2.1173 -12015.0781 -2953.6335 -1365.0836 -61.4877 -794.5569 -67.7038 0.0072 -28.5482 -21.1026 -2552.5787 -1957.2603 -702.2049 164.7455 1.1567 -8.2116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:26,27,24,25,10,22,23,20,21,17,18,9,11,5,6,7,8,12,19,15,16,13,14,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3,23.3/rA:58ONNNCCCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s4s10;s3;s4;s4;s13;s14;s15;s16s17;s1s12;s13;s14;s15;s16;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3347425 0.0921561 0.0806355 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= 310 311 311 311 312 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 25200 NPrTT= 126913 LenC2= 20999 LenP2D= 63671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.66D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 311 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1132.45204711279 -1132.58869117208 -0.136644059288 -1132.87177895164 -0.283087779566 -1132.85565703062 0.016121921022 -1132.91903358007 -0.063376549454 -1132.92255646175 -0.003522881676 -1132.92265213374 -0.000095671992 -1132.92267587569 -0.000023741952 -1132.92253680669 0.000139069005 -1132.92254741189 -0.000010605203 -1132.92254316112 0.000004250770 -1132.92254886355 -0.000005702428 -1132.92254897540 -0.000000111850 -1132.92254897661 -0.000000001213 -1132.92254897699 -0.000000000381 -1132.92254897702 -0.000000000028 -1132.92254897711 -0.000000000089 -1132.92254898 17 1.128601292775e+03 -7.703295282622e+03 2.907905219001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 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. 2.25338045e-01 3.22770592e-01 -6.08919919e-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 55 56 57 58 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023825659 -0.013108624 0.025125353 -0.003466863 -0.005445283 0.002814660 0.004018509 0.005612595 -0.003721202 0.008891009 0.004967986 0.007695918 0.010788620 -0.010994588 0.007893466 0.003003846 -0.010849125 0.007083108 -0.003052734 0.009846838 -0.005722585 -0.011840684 0.009539088 -0.009455953 -0.004142144 0.000197493 0.011881534 -0.007006447 0.012844438 -0.003301916 0.002871808 0.009270807 0.002167959 0.008960624 0.004768875 -0.005346749 0.000269486 -0.004911999 0.004852157 -0.007061953 -0.008950778 -0.000827231 -0.008830735 -0.006353561 -0.013826102 0.006914494 -0.002774385 -0.015949157 -0.004762207 0.007584545 -0.006530932 0.004414319 -0.012678074 0.003000301 -0.004989416 0.003336138 -0.005894958 0.001764765 0.007422771 0.009748515 -0.002301142 0.005569086 0.010315703 0.006954329 -0.002954548 0.000177083 -0.003143412 0.001640811 -0.003011652 0.007004519 0.006662489 0.011304772 0.001880421 0.003919724 0.011104376 -0.018282417 -0.000262818 -0.011600690 0.006377232 -0.016269443 -0.004210549 -0.007394643 0.000723672 0.003503212 0.004377757 0.011921661 -0.005198374 -0.005415874 -0.003658416 -0.002267326 0.005316296 0.010891193 -0.006891523 0.005574559 0.003431478 0.002329503 -0.005428800 -0.010537528 0.006757462 -0.004558965 -0.011380602 0.005085630 0.007270897 -0.000581283 -0.003300027 0.002080444 0.014104162 -0.006150740 -0.003177797 -0.008099205 -0.003929290 0.005650851 0.003050722 0.004445824 -0.007996695 0.000936575 -0.002286326 -0.006387169 0.005814277 0.005700006 0.000677921 -0.009796358 -0.005801913 -0.001896753 -0.013591343 0.003782551 0.002379694 0.005252826 0.002368800 0.001598343 -0.007864152 0.000081538 -0.006928870 0.000772370 -0.003972881 -0.000191415 0.010749960 0.000091664 0.001915390 -0.004288427 -0.003388693 -0.007156494 0.012434866 -0.003604784 -0.014688779 -0.000845309 -0.006983264 0.006479553 -0.000627667 0.003517100 -0.001795480 0.004633702 0.003212824 0.001094807 -0.004373236 -0.004910185 -0.000420335 -0.000397931 -0.006951480 -0.001495782 0.005141459 0.004229732 0.001819817 -0.001850859 0.006218329 -0.006461054 0.001781711 -0.002594867 0.002988800 -0.006389988 -0.000243684 0.013110288 -0.004988786 -0.008614046 0.025125353 0.007283120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.94815865962 -1132.94816801666 -0.000009357043 -1132.94817049429 -0.000002477628 -1132.94828269747 -0.000112203179 -1132.94829040190 -0.000007704429 -1132.94828735230 0.000003049604 -1132.94829112155 -0.000003769250 -1132.94829124545 -0.000000123908 -1132.94829124690 -0.000000001451 -1132.94829124721 -0.000000000309 -1132.94829124719 0.000000000027 -1132.94829125 11 1.127054432550e+03 -7.575667924973e+03 2.845103645319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.724551 22.797020 22.800870 31.542185 31.550880 31.604946 41.479531 29.119372 22.046861 22.049517 22.049205 15.956428 15.959857 15.955253 15.957944 15.957859 15.958057 15.957368 15.957726 15.957264 15.957632 15.953826 15.955422 15.955648 15.954706 15.954216 15.956024 15.956945 15.955860 15.955481 15.954480 15.954117 15.956799 15.955628 2.545462 1.764123 1.668258 1.810177 1.505230 1.507650 1.438442 1.457212 1.457333 1.601376 1.616494 1.583225 1.641607 1.595180 1.619886 1.517416 1.530674 1.470229 1.472551 1.530808 1.472452 1.315059 1.483007 1.448841 1.277789 1.277576 1.307993 1.156583 1.260930 1.173001 1.124823 1.253907 1.307632 1.154172 1.146374 1.189761 1.099222 1.179550 1.338591 1.233151 1.349048 1.332471 1.229794 1.331714 1.253131 1.295197 1.228987 1.155874 1.204579 1.347881 1.214557 1.190454 1.283655 1.238421 1.275244 1.176984 1.217964 1.344985 1.359423 1.438465 1.437724 1.457897 1.508336 1.875593 1.297351 1.179350 2.154825 1.216470 1.189597 1.711922 1.627959 1.608122 1.389661 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57.389225 57.395258 57.392973 57.380952 57.394984 57.403309 57.384148 57.385657 80.072991 80.072551 80.069905 105.852731 1.127054432550D+03 PT15036S Fri Jun 9 21:36:02 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85954 0.94167 0.90214 1.05315 1.28838 1.12545 0.27518 0.48029 0.38643 1.15937 0.83085 0.83175 0.75326 0.92407 1.13424 0.97011 0.07309 0.27694 0.09863 1.15937 0.83087 0.83238 0.74347 0.92212 1.13525 0.97064 0.06946 0.28544 0.10803 1.15902 0.83116 0.79845 0.77528 1.00737 0.96646 1.14284 0.16898 0.10229 0.31641 1.17426 0.81413 0.73100 0.62250 0.87474 0.88714 0.90026 0.07063 0.16611 0.13516 1.17428 0.81411 0.73183 0.62549 0.88299 0.93155 0.84150 0.09041 0.16553 0.12519 1.17428 0.81413 0.73203 0.62329 0.88170 0.93247 0.84095 0.10344 0.17822 0.12416 1.17426 0.81413 0.73094 0.62602 0.87391 0.88899 0.89886 0.08295 0.16443 0.13380 1.17428 0.81409 0.73191 0.62201 0.83778 0.91250 0.90620 0.06873 0.16297 0.12860 1.17423 0.81410 0.72224 0.64453 0.91535 0.88842 0.88238 0.20975 0.16064 0.10481 1.17425 0.81416 0.72962 0.65988 0.91525 0.85949 0.88338 0.17588 0.08605 0.14114 1.17427 0.81415 0.73702 0.59385 0.83873 0.92322 0.90153 0.06305 0.18602 0.10364 1.17434 0.81387 0.75879 0.35612 0.81698 0.88735 0.88368 0.03714 0.04577 0.04039 1.17433 0.81386 0.76197 0.32804 0.82592 0.81990 0.94960 0.16363 0.02358 -0.12601 1.17433 0.81389 0.75225 0.38243 0.89926 0.85537 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0.52303 0.27291 0.51831 0.28443 0.51965 0.27280 0.51850 0.29014 0.51968 0.26920 0.51781 0.28708 0.51719 0.27756 0.52269 0.27825 0.52087 0.28806 0.52352 0.24302 0.52014 0.25238 0.51849 0.21973 0.52226 0.26815 0.51532 0.22171 0.51784 0.28511 0.51766 0.24985 0.51511 0.23653 0.51906 0.26263 0.51873 0.25685 0.51911 0.26365 0.52212 0.27246 0.52895 0.26396 0.52283 0.23513 0.52125 0.23416 0.52109 0.24639 0.52163 0.23920 0.52159 0.24729 0.52102 0.24910 0.52158 0.24734 0.52130 0.24843 0.50008 0.15433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444509 -0.052317 -0.057035 -0.268254 -0.375920 -0.382884 -0.404672 -0.388286 -0.359076 -0.516455 -0.439104 -0.335496 0.185564 0.265188 0.343619 0.401834 -0.535818 -0.620960 -0.374592 -0.348538 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0.27780 0.50990 0.30587 0.50904 0.29502 0.51708 0.28844 0.51295 0.29819 0.51548 0.27621 0.51383 0.28564 0.51245 0.24594 0.51718 0.28318 0.50961 0.22603 0.51084 0.28612 0.51457 0.26771 0.51085 0.25156 0.51460 0.26784 0.51072 0.27447 0.51481 0.27464 0.51441 0.28025 0.51772 0.29011 0.51986 0.24030 0.51704 0.23538 0.51755 0.25809 0.51691 0.24922 0.51696 0.25932 0.51622 0.25883 0.51649 0.25739 0.51619 0.25796 0.49044 0.16447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457650 -0.094715 -0.091931 -0.284547 -0.356381 -0.366680 -0.380068 -0.372409 -0.335303 -0.425491 -0.426659 -0.315531 0.164602 0.225303 0.350938 0.385061 -0.524528 -0.599941 -0.334814 -0.325639 -0.330151 -0.374568 -0.433195 -0.273741 -0.251574 -0.273493 -0.253649 0.197332 0.187269 0.213324 0.184409 0.206326 0.184234 0.195938 0.194475 0.188861 0.208309 0.200531 0.241606 0.199635 0.264358 0.203044 0.217713 0.237590 0.217557 0.214804 0.210549 0.205336 0.192174 0.239847 0.247582 0.224363 0.233866 0.223716 0.224948 0.226119 0.225848 0.345087 0.00000 3.25052116e-01 2.23836327e-01 -6.30824019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8262 0.5689 -1.6034 1.8913 -166.7368 -156.8758 -152.7369 -1.2627 -7.9361 8.1068 -7.9536 1.9074 6.0463 -1.2627 -7.9361 8.1068 -15.9552 -26.1509 12.6307 -2.3829 19.3188 -135.0797 -5.2253 -13.6306 12.5689 -6.0554 -12714.9345 -3204.5202 -1215.5143 -386.1000 -982.9627 -294.4196 -81.9782 -78.7707 -110.7111 -2808.0001 -2309.7447 -715.6869 142.1059 -21.7535 -89.3205 0 -1132.9482912 9.774E-9 1.591E-5 -5.9133211,1.4180693,4.4952519,-0.9387573,-5.9002892,6.0272214 C01 [X(C23H31N3O1)] 0.3250521 0.2238363 -0.630824 @ -0.000036396 -0.000041480 -0.000012210 0.000004831 0.000003267 0.000035321 -0.000005359 -0.000034965 -0.000004037 0.000033267 -0.000066609 0.000007857 0.000028621 -0.000014450 0.000019517 0.000008910 -0.000011210 0.000017237 -0.000013063 -0.000007771 -0.000022966 -0.000005258 0.000041234 -0.000029080 -0.000017112 0.000025677 -0.000011063 -0.000033563 0.000020619 0.000008467 -0.000003168 0.000038844 -0.000022846 0.000008538 0.000026607 0.000004129 -0.000021760 0.000021984 0.000012248 -0.000020018 0.000041563 0.000004466 -0.000028032 0.000000328 -0.000023844 -0.000000428 -0.000023635 -0.000018361 -0.000009106 0.000006832 -0.000005610 0.000000915 -0.000000817 -0.000007756 0.000022700 -0.000011620 0.000021021 0.000042005 -0.000027040 0.000003889 0.000005184 0.000009670 -0.000010891 0.000022230 0.000008100 0.000012253 -0.000013910 0.000029552 0.000005932 -0.000009516 -0.000014897 -0.000016759 -0.000006248 -0.000024040 -0.000026947 -0.000010798 0.000026774 0.000026922 0.000012161 -0.000009976 0.000009037 0.000005412 -0.000003126 0.000008450 -0.000004273 0.000010461 -0.000004314 -0.000001122 0.000000445 -0.000003866 -0.000001444 0.000001363 -0.000012923 -0.000002296 0.000001737 0.000004082 0.000004224 -0.000007808 0.000012807 0.000005780 -0.000012305 0.000006225 -0.000008267 0.000000448 -0.000005444 0.000005038 -0.000008201 0.000001618 -0.000008211 -0.000004749 -0.000006540 0.000013111 -0.000008500 0.000001034 0.000008729 -0.000013854 0.000017693 -0.000001478 -0.000008798 0.000014927 0.000001935 0.000005801 0.000012589 0.000005744 -0.000009841 -0.000010837 0.000003946 0.000005264 -0.000016193 -0.000000548 -0.000001188 0.000003486 -0.000007053 0.000001769 0.000009893 0.000002916 0.000012941 0.000009373 -0.000001780 0.000008136 0.000003209 -0.000006650 -0.000003925 -0.000017338 -0.000004701 -0.000000089 -0.000008475 0.000005719 0.000003657 0.000008461 -0.000002257 -0.000018922 -0.000000279 0.000001891 0.000002778 0.000001278 -0.000001919 0.000004079 -0.000011764 0.000008129 0.000000708 0.000017500 0.000002595 -0.000000366 -0.000003184 0.000005545 0.000000330 0.000011797 -0.000005920 0.000002970 -0.000010193 0.000021581 0.000026246 -0.000008996 334.2655999999998 AuxInfo=1/0/N:26,27,24,25,10,22,23,20,21,17,18,9,11,5,6,7,8,12,19,15,16,13,14,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3,23.3/rA:58ONNNCCCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s4s10;s3;s4;s4;s13;s14;s15;s16s17;s1s12;s13;s14;s15;s16;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000077271 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:26,27,24,25,10,22,23,20,21,17,18,9,11,5,6,7,8,12,19,15,16,13,14,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3,23.3/rA:58ONNNCCCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s4s10;s3;s4;s4;s13;s14;s15;s16s17;s1s12;s13;s14;s15;s16;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12152.inp" -scrdir="/scratch/" chk=000077271-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 000077271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000088 0.066046 0.022717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970381e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2470.5615051616 332 772 332 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C23H31N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:26,27,24,25,10,22,23,20,21,17,18,9,11,5,6,7,8,12,19,15,16,13,14,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3,23.3/rA:58ONNNCCCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s4s10;s3;s4;s4;s13;s14;s15;s16s17;s1s12;s13;s14;s15;s16;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3347425 0.0921561 0.0806355 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= 25200 NPrTT= 126913 LenC2= 20999 LenP2D= 63671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.66D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 313 313 314 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1132.51613554833 -1132.63669508251 -0.120559534181 -1132.89089281001 -0.254197727495 -1132.87335977317 0.017533036840 -1132.94405423942 -0.070694466253 -1132.94800559906 -0.003951359642 -1132.94815750299 -0.000151903927 -1132.94818357858 -0.000026075594 -1132.94830133848 -0.000117759901 -1132.94831022595 -0.000008887464 -1132.94830572416 0.000004501791 -1132.94831197709 -0.000006252936 -1132.94831208816 -0.000000111071 -1132.94831208958 -0.000000001420 -1132.94831208964 -0.000000000061 -1132.94831208969 -0.000000000044 -1132.94831209 16 1.127054270528e+03 -7.575667589670e+03 2.845103501891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 402653184 MDV= 402426503 LenX= 402426503 LenY= 402315838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652268 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= 710000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.14D+02 8.33D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 7.48D+01 1.86D+00. 174 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 2.52D-01 4.19D-02. 174 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 6.98D-05 4.23D-04. 87 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.35D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.75D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.82D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 790 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.346 -49.815 277.368 -27.921 -15.949 222.014 461.397 -89.234 506.965 -70.772 -52.724 441.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15525.400S Fri Jun 9 22:41:12 2017 -18.75523 -14.01536 -13.98502 -13.98391 -9.94069 -9.93722 -9.93686 -9.91988 -9.91434 -9.91382 -9.91374 -9.91241 -9.91200 -9.91181 -9.90654 -9.90538 -9.90078 -9.89964 -9.89871 -9.89848 -9.89777 -9.89748 -9.89506 -9.89265 -9.89181 -9.89155 -9.88985 -0.91983 -0.86235 -0.85280 -0.81638 -0.77227 -0.76195 -0.72076 -0.70343 -0.68582 -0.67887 -0.67822 -0.67281 -0.64985 -0.63567 -0.61402 -0.58739 -0.58005 -0.57260 -0.54633 -0.53954 -0.53052 -0.52374 -0.51588 -0.50122 -0.48621 -0.46177 -0.46083 -0.45023 -0.43383 -0.42627 -0.42267 -0.41869 -0.41421 -0.40972 -0.40587 -0.40207 -0.40061 -0.39310 -0.38380 -0.38002 -0.37824 -0.36920 -0.36548 -0.36125 -0.35326 -0.34770 -0.34125 -0.33955 -0.33334 -0.33031 -0.32064 -0.31894 -0.31147 -0.30654 -0.30397 -0.30225 -0.29949 -0.29580 -0.29310 -0.28885 -0.28431 -0.28269 -0.28017 -0.27056 -0.25038 -0.21791 -0.21404 -0.21277 -0.20720 -0.16207 -0.16054 -0.15936 -0.03534 -0.02950 -0.02616 -0.01503 0.03522 0.06571 0.07931 0.08425 0.09059 0.09197 0.09466 0.09900 0.10277 0.10513 0.10834 0.11089 0.11234 0.11748 0.11846 0.12655 0.12854 0.13136 0.13670 0.14062 0.14442 0.14661 0.14713 0.14822 0.15215 0.15509 0.15702 0.16239 0.16347 0.16621 0.17126 0.17667 0.18421 0.18672 0.18727 0.19225 0.19478 0.19707 0.20090 0.20299 0.20683 0.20856 0.21599 0.21861 0.22110 0.22489 0.22780 0.23373 0.24146 0.24384 0.24480 0.25227 0.25436 0.25669 0.26411 0.27414 0.27867 0.28212 0.28863 0.29521 0.29721 0.30326 0.31328 0.31429 0.32106 0.32509 0.32793 0.33199 0.33922 0.34190 0.34389 0.35138 0.35676 0.35813 0.36159 0.36248 0.36498 0.37000 0.37343 0.37769 0.37958 0.38019 0.38487 0.38996 0.39090 0.39534 0.40066 0.40274 0.40873 0.41694 0.41993 0.42318 0.42834 0.43288 0.43699 0.44172 0.44954 0.45465 0.45561 0.46394 0.47394 0.48571 0.48823 0.49186 0.49978 0.50419 0.50894 0.51694 0.51754 0.53265 0.53747 0.54107 0.54874 0.56344 0.57157 0.57837 0.59027 0.60826 0.61796 0.62596 0.63121 0.63526 0.63831 0.64619 0.65774 0.65859 0.67197 0.69369 0.69797 0.71788 0.72395 0.72760 0.75548 0.76475 0.78511 0.80226 0.80408 0.81940 0.82550 0.84377 0.85087 0.86726 0.87088 0.88180 0.90706 0.90988 0.92516 0.92899 0.93396 0.93799 0.94494 0.95059 0.95637 0.96921 0.97423 0.97991 0.99539 1.00685 1.01194 1.02860 1.03110 1.03714 1.04192 1.05073 1.06546 1.07348 1.07474 1.09160 1.10546 1.11419 1.12061 1.12980 1.13970 1.14899 1.16164 1.16354 1.17600 1.18816 1.20195 1.22162 1.22348 1.23186 1.24471 1.25130 1.26153 1.27261 1.29260 1.30253 1.33033 1.33351 1.35375 1.38111 1.41612 1.43029 1.47199 1.49673 1.51820 1.52565 1.54278 1.60289 1.62944 1.65439 22.30944 22.36930 22.48254 22.52449 22.55394 22.55605 22.57791 22.58418 22.59275 22.59872 22.60631 22.62849 22.64082 22.65574 22.67377 22.68337 22.68702 22.69645 22.70659 22.71082 22.72455 22.79702 22.80087 31.54218 31.55086 31.60497 41.47952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.457635 -0.094778 -0.091971 -0.284692 -0.356650 -0.366485 -0.379921 -0.372488 -0.335129 -0.425467 -0.426828 -0.315471 0.164632 0.225569 0.350878 0.385079 -0.524601 -0.599821 -0.334799 -0.325614 -0.330200 -0.374565 -0.433291 -0.273691 -0.251653 -0.273516 -0.253602 0.197404 0.187291 0.213276 0.184368 0.206331 0.184163 0.195989 0.194482 0.188855 0.208270 0.200547 0.241607 0.199622 0.264416 0.203009 0.217711 0.237604 0.217579 0.214781 0.210535 0.205324 0.192149 0.239848 0.247605 0.224345 0.233886 0.223697 0.224972 0.226131 0.225827 0.345088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.112547 -0.094778 -0.091971 -0.284692 0.028045 0.031158 0.010572 0.017983 0.061997 0.016687 0.037211 0.105249 0.164632 0.225569 0.350878 0.385079 -0.069419 -0.174505 0.062674 -0.085765 -0.082595 -0.150220 -0.199405 -0.049994 -0.026681 -0.047386 -0.027774 0.00000 -3.26619190e-01 -1.28109597e-01 -6.56134840e-01 3.10345541e+02 -4.98145933e+01 2.77367564e+02 -2.79212160e+01 -1.59486358e+01 2.22014049e+02 -15.7970 -3.4052 -0.0006 -0.0003 0.0008 4.8109 9.9251 12.1387 30.1793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.9438 8.9429 30.0927 30.8014 48.3832 56.5545 60.5674 70.1283 94.9070 110.7045 125.9254 152.3135 159.9389 185.9488 226.3476 251.6466 262.0789 262.8727 277.3137 289.8692 298.7466 309.8500 321.1186 331.3186 351.6879 370.4064 375.5761 406.4827 420.0132 436.5452 455.7535 462.0728 481.0203 483.8045 500.6409 521.8400 542.4752 560.2820 579.0899 589.6334 608.4571 618.3130 668.1050 714.6406 732.3346 743.0564 752.7166 763.2790 767.5165 775.7425 783.3820 816.7857 833.1756 845.2100 851.9190 864.3628 869.7040 874.5416 920.6404 927.6726 935.4492 941.0998 967.2898 969.8579 973.2009 975.7000 978.7407 996.4686 997.8042 1030.6337 1037.2373 1044.3470 1044.6605 1051.8184 1058.3610 1068.8915 1082.0318 1091.7936 1103.0220 1112.3219 1125.3049 1138.2075 1139.9788 1145.3321 1155.7222 1161.6499 1172.8064 1175.3679 1191.9912 1193.1092 1194.0376 1208.6670 1212.5988 1216.0695 1221.5400 1228.1396 1255.0951 1266.8659 1272.9820 1275.7365 1287.7937 1296.1820 1298.1900 1306.1823 1317.7490 1324.8344 1330.6567 1334.9036 1348.1745 1351.9740 1355.3294 1364.6557 1366.3142 1376.2309 1379.2479 1383.0886 1387.2325 1417.0623 1432.4778 1441.9409 1450.6439 1452.3940 1454.2681 1456.1861 1462.4282 1464.4543 1466.1075 1473.5918 1475.3775 1483.5666 1484.6694 1492.7736 1498.4891 1579.0490 1590.7293 1603.1698 1612.9392 2850.5922 2857.8713 2864.6212 2868.8748 2879.2268 2899.4789 2949.6459 2950.0152 2963.5935 2982.2140 2991.4046 3007.0818 3018.2156 3024.7991 3028.7663 3030.6126 3036.1845 3040.7997 3047.6183 3048.9237 3051.0955 3069.5137 3109.1196 3116.2310 3127.9477 3128.9163 3146.0489 3155.2627 3162.4291 3172.5031 3575.6964 4.0543 5.6568 4.6198 2.7687 4.2381 2.8625 4.9537 3.8894 3.3457 3.7515 4.0310 3.6036 3.4537 2.9558 2.5498 1.9061 1.0923 3.6086 3.9824 2.7972 2.9847 4.4977 2.6133 2.8730 3.4360 2.6283 2.7102 2.1949 2.8661 2.7235 3.7968 3.2107 2.9003 2.7127 3.2463 3.3243 4.0420 4.2722 3.5305 3.0573 2.3157 4.8261 5.1508 3.1070 2.7143 2.5470 1.6428 1.4512 3.0070 3.0211 3.5773 1.1789 1.8713 1.5239 1.3665 1.9761 1.7866 2.7894 2.2162 2.2268 1.4944 1.3899 2.0306 1.5985 2.8025 2.6471 1.3299 2.5762 2.5030 2.2935 2.6017 2.3642 2.2059 1.7316 2.0912 2.1383 1.9183 2.6037 2.1342 1.9932 2.0456 2.3576 2.3250 2.8444 1.6665 1.2129 1.0660 1.1975 1.1381 1.4723 1.3338 2.0288 1.4185 1.2640 1.9773 1.4080 1.7183 1.4337 1.3812 1.3426 1.2375 1.3929 1.3712 1.2702 1.7713 1.6239 1.3178 1.3953 1.4082 1.3809 1.9407 1.4744 1.4257 3.0694 1.4285 3.7394 1.5907 1.4805 2.2096 2.2999 1.0824 1.0801 1.1513 1.0923 1.0975 1.1323 1.1234 1.0817 1.1039 2.0893 1.0841 2.5101 1.1664 6.6134 7.2229 6.2216 6.1640 1.0709 1.0700 1.0700 1.0703 1.0691 1.0693 1.0684 1.0569 1.0618 1.0624 1.0640 1.1020 1.0978 1.0887 1.0901 1.0889 1.0881 1.0884 1.1003 1.0943 1.0973 1.0929 1.0876 1.0869 1.0880 1.0877 1.0934 1.0956 1.1005 1.0953 1.0666 0.0000 0.0003 0.0025 0.0015 0.0058 0.0054 0.0107 0.0113 0.0178 0.0271 0.0377 0.0493 0.0521 0.0602 0.0770 0.0711 0.0442 0.1469 0.1804 0.1385 0.1569 0.2544 0.1588 0.1858 0.2504 0.2125 0.2252 0.2137 0.2979 0.3058 0.4646 0.4039 0.3954 0.3741 0.4794 0.5334 0.7008 0.7902 0.6976 0.6263 0.5051 1.0871 1.3546 0.9349 0.8577 0.8286 0.5484 0.4981 1.0437 1.0712 1.2935 0.4634 0.7654 0.6414 0.5843 0.8699 0.7962 1.2570 1.1067 1.1290 0.7705 0.7253 1.1194 0.8859 1.5638 1.4848 0.7506 1.5072 1.4683 1.4354 1.6492 1.5192 1.4184 1.1287 1.3801 1.4394 1.3232 1.8286 1.5298 1.4530 1.5262 1.7995 1.7802 2.1984 1.3115 0.9644 0.8639 0.9747 0.9528 1.2348 1.1204 1.7463 1.2289 1.1013 1.7383 1.2513 1.5948 1.3557 1.3187 1.2874 1.2092 1.3788 1.3615 1.2769 1.8122 1.6793 1.3748 1.4649 1.5080 1.4872 2.1004 1.6178 1.5681 3.4252 1.6010 4.2146 1.8036 1.7516 2.6714 2.8174 1.3420 1.3423 1.4346 1.3647 1.3829 1.4308 1.4228 1.3839 1.4158 2.7093 1.4079 3.2955 1.5432 9.7155 10.7685 9.4214 9.4482 5.1273 5.1490 5.1734 5.1903 5.2217 5.2963 5.4769 5.4192 5.4947 5.5667 5.6095 5.8712 5.8924 5.8688 5.8918 5.8927 5.9099 5.9293 6.0212 5.9935 6.0183 6.0669 6.1946 6.2189 6.2719 6.2742 6.3761 6.4264 6.4847 6.4948 8.0348 0.3635 0.0120 0.2181 1.9803 0.4939 6.3914 1.2497 2.4083 0.3315 1.1367 0.5730 0.1269 2.3552 9.8503 3.3035 8.0479 142.5822 2.7594 2.7816 3.3470 2.2387 0.1311 8.5330 7.1657 0.3486 12.5366 4.2463 2.7749 5.6089 6.1318 3.4851 8.9806 3.2273 0.7995 0.8157 0.3065 1.0251 0.4377 7.6781 10.6163 0.1203 5.7345 3.7842 1.6106 19.5315 27.8264 28.9272 110.1667 7.1454 2.3714 17.2763 0.6126 5.8907 0.3797 1.5646 0.4362 2.1501 2.9795 12.3717 4.3147 4.8699 4.8226 1.7553 2.4259 43.6459 105.7213 2.0230 29.9825 13.7740 10.6842 8.0797 2.8846 6.5908 1.1309 2.1951 5.4590 13.4288 3.6274 1.4083 23.9481 18.7906 42.0674 32.9776 54.6456 7.1961 7.4549 0.1002 1.1639 13.7369 19.8176 14.6063 12.5450 16.4746 47.8073 53.0746 3.7501 3.6208 16.1098 5.4859 6.3549 4.8025 3.4056 46.0463 1.8801 104.8922 35.5515 5.5493 9.3620 3.5968 1.2516 4.2351 17.5011 5.5931 4.1516 3.5964 0.6731 0.3389 0.4148 24.4747 45.6007 0.1773 0.2761 20.9977 6.4480 11.3899 3.7528 14.6188 11.2212 11.3555 220.6135 6.7122 23.1680 16.7263 23.5654 10.2199 45.1220 17.7862 80.6679 7.4141 17.1358 32.5731 263.3865 106.3530 37.5099 76.8785 29.6433 27.2745 38.1401 42.3583 41.4342 2.4944 15.1876 79.8534 68.4888 12.2436 34.6881 69.1541 44.1693 12.5100 13.9233 8.6037 12.3909 8.9144 27.4519 39.1732 26.7365 17.7542 3.3431 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.03 0.16 -0.03 0.01 -0.05 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.14 -0.04 0.09 0.04 -0.02 -0.10 -0.08 -0.04 0.02 0.10 -0.02 0.07 -0.08 -0.01 0.03 -0.10 -0.02 0.01 -0.06 -0.04 -0.08 0.06 0.02 0.00 0.02 0.01 0.01 -0.05 0.07 0.00 0.06 0.05 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