Gaussian 09 GINC-KIMIK2030 CBGUSER 000146001 EM64L-G09RevD.01 21-Jul-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 387.3001031999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,11,15,17,16,18,14,27,28,29,30,10,7,8,5,6,26,12,13,31,19,9,1,4,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:60FO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s10;s9;s9;s11;s12;s13;s12;s13;s2s14;s15;s16;s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s1s29s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32202.inp" -scrdir="/scratch/" chk=000146001.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146001 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R62 R63 1 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 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 19 5 6 9 7 8 10 7 32 33 8 34 35 36 37 38 39 12 13 40 11 41 42 14 43 44 15 17 16 18 19 45 46 20 47 21 48 22 49 23 50 26 24 51 25 52 24 53 25 54 55 56 27 28 29 57 30 58 31 59 31 60 1.3392 1.2287 1.468 1.4681 1.4614 1.4681 1.468 1.4616 1.5326 1.0942 1.0982 1.5327 1.0996 1.0933 1.0988 1.097 1.0938 1.0984 1.5216 1.5216 1.1026 1.53 1.0973 1.0975 1.5313 1.0987 1.0949 1.3802 1.3801 1.3802 1.38 1.5221 1.0963 1.0953 1.3948 1.0858 1.3949 1.0858 1.395 1.0834 1.3949 1.0858 1.4908 1.3948 1.0861 1.3948 1.0861 1.3949 1.086 1.3949 1.0862 1.0861 1.0861 1.3769 1.3772 1.395 1.085 1.3948 1.0857 1.3949 1.0861 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 5 5 36 4 4 4 6 6 38 3 3 3 12 12 13 4 4 4 11 11 41 10 10 10 14 14 43 9 9 15 9 9 16 11 11 11 19 19 45 12 12 20 13 13 21 12 12 22 13 13 23 2 2 14 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 19 19 27 26 26 29 26 26 30 27 27 31 28 28 31 1 1 29 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 6 9 9 8 10 10 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 12 13 40 13 40 40 11 41 42 41 42 42 14 43 44 43 44 44 15 17 17 16 18 18 19 45 46 45 46 46 20 47 47 21 48 48 22 49 49 23 50 50 14 26 26 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 27 28 28 29 57 57 30 58 58 31 59 59 31 60 60 29 30 30 110.4144 110.8097 110.8024 110.4511 110.8075 110.8034 110.8597 111.8766 111.5019 104.3578 109.1957 108.7765 110.8366 110.444 113.6452 108.918 106.393 106.3691 110.8807 110.8154 109.7235 109.6722 108.3434 107.3059 110.8548 111.7847 111.1302 105.4899 109.7339 107.6462 112.384 112.4163 107.5078 111.8544 106.5932 105.57 110.2287 109.8629 111.4696 108.5938 109.4276 107.1687 112.2897 107.1314 113.2365 108.1733 111.1577 104.3283 118.9304 118.9214 122.1482 118.9267 118.9188 122.1545 113.3893 109.861 109.0367 107.6054 108.2766 108.5548 118.9304 121.9373 119.1261 118.9285 121.6013 119.4702 118.9253 123.6148 117.4421 118.9191 123.0811 117.9752 122.2814 119.0965 118.6149 119.9961 120.0064 119.9973 119.992 120.0033 120.0047 119.9967 120.0408 119.9616 120.0047 120.0188 119.9752 120.0033 119.9986 119.998 120.0012 120.0018 119.9969 118.678 118.6901 122.6318 118.678 122.7946 118.5189 118.6825 122.0754 119.2412 120.0094 120.0325 119.9577 120.0066 120.0255 119.9678 120.0167 119.9916 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 13 13 40 40 3 3 12 12 40 40 4 4 4 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 11 11 45 45 46 46 12 12 47 47 13 13 48 48 12 12 49 49 13 13 50 50 2 2 14 14 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 28 28 19 19 27 27 26 26 57 57 26 26 58 58 27 27 59 59 28 28 60 60 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 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 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 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 7 32 33 7 32 33 8 34 35 8 34 35 12 13 40 12 13 40 5 36 37 5 36 37 6 38 39 6 38 39 11 41 42 11 41 42 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 15 17 15 17 15 17 16 18 16 18 16 18 14 43 44 14 43 44 14 43 44 19 45 46 19 45 46 19 45 46 20 47 20 47 22 49 22 49 21 48 21 48 23 50 23 50 2 26 2 26 2 26 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 27 28 27 28 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 29 57 29 57 30 58 30 58 31 59 31 59 31 60 31 60 1 30 1 30 1 29 1 29 56.7678 172.8057 -65.1225 179.9185 -64.0436 58.0282 -56.8107 63.9929 -176.5652 -179.9656 -59.162 60.2799 49.8208 177.0767 -67.1645 172.7472 -59.997 55.7618 56.6544 -65.384 176.2972 179.8304 57.792 -60.5267 -56.6956 -174.0845 65.6212 -179.874 62.7371 -57.5572 176.2366 56.6041 -62.0385 -60.791 179.5765 60.9338 -56.9336 65.7699 -177.3993 -177.5401 -54.8366 61.9942 66.2964 -171.0001 -54.1693 57.0213 178.1984 -66.1051 -64.6816 56.4955 172.192 -178.9722 -57.7951 57.9014 -90.0107 90.0012 142.4345 -37.5535 27.5191 -152.469 149.978 -29.9979 -82.4845 97.5395 33.057 -146.919 -59.8768 -178.5024 67.0303 60.5219 -58.1036 -172.5709 177.1951 58.5695 -55.8978 -176.7796 -56.341 62.511 -58.7693 61.6693 -179.4788 55.2062 175.6448 -65.5033 -179.9852 -0.8973 0.0024 179.0903 179.9936 -1.582 0.006 178.4304 -179.9797 0.1203 -0.0046 -179.9045 179.981 -1.8609 0.0059 178.164 28.7342 -152.2462 -92.9739 86.0457 149.8721 -31.1084 -0.0034 179.8123 -179.1173 0.6984 0.0032 -179.9442 179.9053 -0.0421 -0.0134 179.6526 -178.535 1.131 -0.0057 179.5823 -178.2583 1.3297 149.0561 -31.0184 -29.9953 149.9302 -0.004 -179.9574 -179.8198 0.2269 -0.0033 -179.8927 179.9441 0.0547 0.0125 179.9659 -179.6537 0.2996 0.0045 179.894 -179.5836 0.3058 179.9336 -1.1409 0.0112 178.9367 -179.9249 -0.2767 -0.0026 179.6457 -0.0113 179.7553 -178.9834 0.7832 -0.0059 179.9285 -179.6643 0.2701 179.9708 0.0032 0.204 -179.7636 -179.9621 0.0055 0.1035 -179.9289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 350 360 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 60 60 60 1.00e+00 60 T 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= 29890 NPrTT= 152263 LenC2= 23017 LenP2D= 68527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 6.18D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 350 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00105 0.00259 0.00398 0.00570 0.00661 0.00717 0.00780 0.00949 0.01172 0.01239 0.01636 0.01713 0.01798 0.01896 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.02191 0.02198 0.02208 0.02237 0.02252 0.02257 0.02260 0.02286 0.02304 0.02314 0.02346 0.02501 0.02740 0.02819 0.03091 0.03672 0.03936 0.04425 0.04560 0.04760 0.04782 0.04894 0.05269 0.05459 0.05507 0.05592 0.05747 0.06163 0.06173 0.06579 0.06643 0.07881 0.08159 0.08854 0.09042 0.09074 0.09103 0.09227 0.09460 0.09558 0.09697 0.12018 0.12625 0.12681 0.12941 0.14122 0.15114 0.15867 0.15958 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16011 0.16022 0.16345 0.16433 0.18446 0.20222 0.21343 0.21792 0.21930 0.21983 0.21999 0.22004 0.22015 0.22053 0.22445 0.23211 0.23507 0.23699 0.24113 0.24692 0.24994 0.24999 0.25097 0.25237 0.26141 0.26445 0.27906 0.28862 0.29290 0.30211 0.30387 0.30664 0.31632 0.33069 0.33414 0.33546 0.33726 0.33775 0.33836 0.33850 0.33873 0.33934 0.34021 0.34036 0.34088 0.34152 0.34300 0.34361 0.34528 0.34569 0.35076 0.35189 0.35259 0.35267 0.35268 0.35269 0.35271 0.35274 0.35281 0.35300 0.35307 0.35311 0.35381 0.35455 0.35520 0.35747 0.36925 0.37461 0.39413 0.42428 0.42452 0.42593 0.42835 0.43279 0.43345 0.46162 0.46392 0.46435 0.46481 0.46488 0.46520 0.48114 0.48375 0.48662 0.48790 0.49293 0.50780 0.54752 0.90787 RFO step: Lambda=-6.96369277D-09. 1 2 3 0.00195251 0.00000106 0.00000000 0.00000045 0.00000001 0.00000001 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 R62 R63 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 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 2.65898 2.39653 2.81080 2.81364 2.82539 2.80445 2.80555 2.80631 2.90424 2.08318 2.11562 2.90261 2.11539 2.08380 2.11577 2.09070 2.08714 2.11634 2.90506 2.90948 2.12037 2.91817 2.09464 2.11577 2.90677 2.09102 2.08763 2.67438 2.68065 2.67520 2.67924 2.88262 2.09685 2.10111 2.67294 2.07373 2.67083 2.07405 2.66602 2.06985 2.66769 2.07089 2.84707 2.67000 2.07102 2.67185 2.07107 2.67567 2.07134 2.67375 2.07152 2.07088 2.07089 2.68651 2.68793 2.66527 2.06767 2.65914 2.06860 2.65703 2.06664 2.66008 2.06672 1.89818 1.97848 1.95181 1.91737 1.96527 1.97565 1.92398 1.90771 1.93894 1.90674 1.89975 1.88611 1.93271 1.93361 1.90648 1.89900 1.90818 1.88305 1.93658 1.94677 1.89664 1.89320 1.90533 1.88426 1.93346 1.90761 1.93731 1.90058 1.90130 1.88253 1.94970 1.93966 1.92245 1.91139 1.86601 1.87156 1.96790 1.87230 1.94626 1.90329 1.90682 1.86365 1.94428 1.90193 1.94006 1.92517 1.90756 1.84226 2.09615 2.11255 2.07403 2.08992 2.11778 2.07442 1.98979 1.92644 1.88403 1.90587 1.91111 1.84054 2.10831 2.08478 2.09009 2.10766 2.08582 2.08969 2.10384 2.08001 2.09930 2.10383 2.07148 2.10766 2.11841 2.09334 2.07137 2.09470 2.09274 2.09574 2.09554 2.09250 2.09514 2.09953 2.09105 2.09259 2.09942 2.09082 2.09295 2.08593 2.09866 2.09859 2.08547 2.09825 2.09946 2.14062 2.06442 2.07813 2.10830 2.10043 2.07444 2.11238 2.05814 2.11266 2.06110 2.12803 2.09405 2.05875 2.12950 2.09494 2.06715 2.06833 2.14770 1.03023 3.12624 -1.07717 -3.07023 -0.97422 1.10555 -1.02858 1.08019 -3.13102 3.05633 -1.11810 0.95388 0.90346 3.04396 -1.16760 3.05703 -1.08566 0.98597 0.99370 -1.11924 3.08871 -3.07022 1.10003 -0.97520 -0.98495 -3.07918 1.12970 3.08479 0.99056 -1.08375 2.83015 0.73449 -1.30031 -1.26513 2.92241 0.88760 -1.02929 1.11491 -3.11913 -3.12589 -0.98168 1.06746 1.10142 -3.03755 -0.98841 1.01760 3.11603 -1.11819 -1.11157 0.98686 3.03583 3.11903 -1.06573 0.98324 -2.25230 0.92193 1.87432 -1.23464 -0.14796 3.02628 2.55594 -0.63580 -1.56478 1.52667 0.45396 -2.73778 -1.01358 3.14159 1.11843 1.06414 -1.06388 -3.08703 3.09513 0.96711 -1.05605 2.95248 -1.17823 0.82504 -1.21621 0.93627 2.93955 0.80180 2.95428 -1.32563 -3.10553 0.03843 0.00414 -3.13508 3.11177 -0.03933 0.00241 3.13450 3.08608 -0.05090 -0.00661 3.13959 -3.09000 0.07370 0.00188 -3.11761 -0.09793 3.05586 -2.26153 0.89226 2.01450 -1.11490 -0.00576 3.13982 3.13345 -0.00415 0.00478 -3.14090 -3.14143 -0.00392 -0.00736 3.13954 -3.13934 0.00756 0.00468 -3.13647 3.12371 -0.01745 -3.08486 0.04975 0.04472 -3.10386 0.00080 -3.14044 3.13839 -0.00285 0.00184 3.13864 -3.13566 0.00114 0.00571 -3.13623 -3.14119 0.00005 -0.00653 3.13985 3.13462 -0.00218 3.13533 0.00011 0.00077 -3.13444 -3.13779 0.00241 -0.00293 3.13727 0.00169 -3.13937 3.13700 -0.00406 0.00249 -3.13962 -3.13766 0.00341 3.13987 -0.00216 -0.00224 3.13891 3.14124 0.00009 0.00016 -3.14099 0.00000 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0.00002 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00006 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00004 0.00003 -0.00004 0.00005 0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00012 -0.00001 -0.00004 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0.00081 0.00067 0.00073 0.00066 0.00052 0.00058 0.00002 -0.00003 0.00005 -0.00011 -0.00016 -0.00008 0.00004 0.00009 0.00011 0.00025 0.00030 0.00032 0.00086 0.00089 0.00091 0.00069 0.00073 0.00075 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00167 -0.00149 -0.00160 -0.00142 -0.00162 -0.00144 -0.00085 -0.00085 -0.00097 -0.00096 -0.00092 -0.00091 0.00028 0.00042 0.00028 0.00023 0.00038 0.00024 0.00024 0.00039 0.00025 -0.00049 -0.00035 -0.00036 -0.00061 -0.00047 -0.00048 -0.00057 -0.00043 -0.00044 0.00023 0.00020 0.00006 0.00003 -0.00025 -0.00032 -0.00007 -0.00014 0.00000 -0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00033 -0.00033 -0.00037 -0.00036 -0.00044 -0.00044 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00005 0.00006 0.00004 0.00000 0.00011 0.00007 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00008 0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00006 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 2.65897 2.39655 2.81084 2.81367 2.82535 2.80450 2.80560 2.80634 2.90417 2.08319 2.11560 2.90257 2.11539 2.08380 2.11577 2.09071 2.08714 2.11633 2.90505 2.90947 2.12037 2.91813 2.09465 2.11578 2.90688 2.09102 2.08761 2.67440 2.68064 2.67521 2.67924 2.88260 2.09680 2.10114 2.67292 2.07372 2.67083 2.07405 2.66602 2.06987 2.66769 2.07088 2.84704 2.67001 2.07102 2.67185 2.07107 2.67566 2.07134 2.67375 2.07152 2.07088 2.07089 2.68652 2.68794 2.66526 2.06767 2.65914 2.06860 2.65704 2.06664 2.66008 2.06672 1.89814 1.97836 1.95180 1.91732 1.96514 1.97566 1.92397 1.90769 1.93890 1.90679 1.89978 1.88609 1.93276 1.93358 1.90644 1.89900 1.90818 1.88306 1.93662 1.94671 1.89662 1.89325 1.90535 1.88423 1.93346 1.90763 1.93730 1.90053 1.90135 1.88251 1.94966 1.93968 1.92248 1.91129 1.86608 1.87160 1.96797 1.87225 1.94624 1.90326 1.90684 1.86367 1.94423 1.90190 1.94017 1.92510 1.90753 1.84234 2.09610 2.11260 2.07403 2.08996 2.11774 2.07442 1.98981 1.92638 1.88398 1.90600 1.91103 1.84058 2.10830 2.08479 2.09009 2.10767 2.08581 2.08971 2.10384 2.07994 2.09937 2.10383 2.07148 2.10766 2.11837 2.09334 2.07141 2.09471 2.09273 2.09573 2.09554 2.09251 2.09513 2.09954 2.09104 2.09259 2.09942 2.09081 2.09296 2.08592 2.09867 2.09860 2.08547 2.09825 2.09946 2.14063 2.06443 2.07811 2.10832 2.10040 2.07445 2.11238 2.05814 2.11266 2.06110 2.12803 2.09405 2.05876 2.12950 2.09493 2.06716 2.06833 2.14770 1.03022 3.12626 -1.07720 -3.07037 -0.97432 1.10540 -1.02856 1.08022 -3.13102 3.05652 -1.11788 0.95407 0.90427 3.04462 -1.16687 3.05768 -1.08514 0.98655 0.99372 -1.11927 3.08877 -3.07033 1.09986 -0.97528 -0.98491 -3.07909 1.12981 3.08504 0.99086 -1.08343 2.83100 0.73539 -1.29940 -1.26444 2.92314 0.88835 -1.02935 1.11484 -3.11920 -3.12594 -0.98175 1.06740 1.10134 -3.03765 -0.98851 1.01759 3.11601 -1.11822 -1.11157 0.98685 3.03580 3.11901 -1.06575 0.98320 -2.25398 0.92044 1.87272 -1.23605 -0.14958 3.02483 2.55509 -0.63665 -1.56574 1.52571 0.45305 -2.73869 -1.01330 -3.14117 1.11871 1.06437 -1.06350 -3.08680 3.09537 0.96749 -1.05581 2.95199 -1.17858 0.82468 -1.21682 0.93580 2.93906 0.80123 2.95385 -1.32607 -3.10530 0.03864 0.00419 -3.13505 3.11152 -0.03965 0.00234 3.13436 3.08608 -0.05096 -0.00661 3.13953 -3.09000 0.07370 0.00188 -3.11760 -0.09826 3.05553 -2.26190 0.89189 2.01406 -1.11533 -0.00577 3.13981 3.13347 -0.00413 0.00478 -3.14090 -3.14137 -0.00387 -0.00732 3.13954 -3.13923 0.00763 0.00469 -3.13650 3.12371 -0.01747 -3.08485 0.04978 0.04473 -3.10383 0.00078 -3.14042 3.13837 -0.00283 0.00185 3.13866 -3.13565 0.00116 0.00572 -3.13627 -3.14115 0.00005 -0.00655 3.13982 3.13464 -0.00217 3.13536 0.00019 0.00079 -3.13439 -3.13783 0.00239 -0.00294 3.13728 0.00169 -3.13940 3.13696 -0.00413 0.00250 -3.13964 -3.13768 0.00337 3.13987 -0.00217 -0.00223 3.13892 3.14124 0.00010 0.00019 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.010014 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.980204e-08 Optimization completed on the basis of negligible forces. -- 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 R62 R63 1 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 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 19 5 6 9 7 8 10 7 32 33 8 34 35 36 37 38 39 12 13 40 11 41 42 14 43 44 15 17 16 18 19 45 46 20 47 21 48 22 49 23 50 26 24 51 25 52 24 53 25 54 55 56 27 28 29 57 30 58 31 59 31 60 1.4071 1.2682 1.4874 1.4889 1.4951 1.4841 1.4846 1.485 1.5369 1.1024 1.1195 1.536 1.1194 1.1027 1.1196 1.1064 1.1045 1.1199 1.5373 1.5396 1.1221 1.5442 1.1084 1.1196 1.5382 1.1065 1.1047 1.4152 1.4185 1.4157 1.4178 1.5254 1.1096 1.1119 1.4145 1.0974 1.4133 1.0975 1.4108 1.0953 1.4117 1.0959 1.5066 1.4129 1.0959 1.4139 1.096 1.4159 1.0961 1.4149 1.0962 1.0959 1.0959 1.4216 1.4224 1.4104 1.0942 1.4072 1.0947 1.406 1.0936 1.4077 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 5 5 36 4 4 4 6 6 38 3 3 3 12 12 13 4 4 4 11 11 41 10 10 10 14 14 43 9 9 15 9 9 16 11 11 11 19 19 45 12 12 20 13 13 21 12 12 22 13 13 23 2 2 14 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 19 19 27 26 26 29 26 26 30 27 27 31 28 28 31 1 1 29 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 6 9 9 8 10 10 7 32 33 32 33 33 8 34 35 34 35 35 5 36 37 36 37 37 6 38 39 38 39 39 12 13 40 13 40 40 11 41 42 41 42 42 14 43 44 43 44 44 15 17 17 16 18 18 19 45 46 45 46 46 20 47 47 21 48 48 22 49 49 23 50 50 14 26 26 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 27 28 28 29 57 57 30 58 58 31 59 59 31 60 60 29 30 30 108.7577 113.3586 111.8304 109.857 112.6019 113.1965 110.2359 109.3035 111.0928 109.2483 108.8474 108.066 110.7363 110.7875 109.233 108.8047 109.3307 107.8909 110.958 111.5415 108.6697 108.4726 109.1674 107.9604 110.7794 109.2983 110.9997 108.895 108.9362 107.861 111.7098 111.1345 110.1485 109.5144 106.9147 107.2327 112.7524 107.2747 111.5125 109.0506 109.2527 106.7794 111.3992 108.9723 111.1573 110.3042 109.2949 105.5537 120.1005 121.0405 118.8333 119.7434 121.3399 118.8557 114.0065 110.3769 107.9469 109.1982 109.4988 105.4553 120.7971 119.4493 119.7535 120.7601 119.5089 119.7305 120.541 119.1758 120.281 120.5407 118.687 120.76 121.3759 119.9394 118.681 120.0175 119.9053 120.0768 120.0656 119.8916 120.0424 120.2944 119.8085 119.8964 120.2878 119.7949 119.9173 119.515 120.2444 120.2406 119.4885 120.2207 120.2903 122.6486 118.2824 119.0678 120.7967 120.3455 118.8568 121.0307 117.9225 121.0468 118.0926 121.927 119.9804 117.9576 122.0114 120.031 118.4392 118.5064 123.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 3 3 13 13 40 40 3 3 12 12 40 40 4 4 4 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 11 11 45 45 46 46 12 12 47 47 13 13 48 48 12 12 49 49 13 13 50 50 2 2 14 14 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 28 28 19 19 27 27 26 26 57 57 26 26 58 58 27 27 59 59 28 28 60 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 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 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 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 7 32 33 7 32 33 8 34 35 8 34 35 12 13 40 12 13 40 5 36 37 5 36 37 6 38 39 6 38 39 11 41 42 11 41 42 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 15 17 15 17 15 17 16 18 16 18 16 18 14 43 44 14 43 44 14 43 44 19 45 46 19 45 46 19 45 46 20 47 20 47 22 49 22 49 21 48 21 48 23 50 23 50 2 26 2 26 2 26 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 27 28 27 28 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 29 57 29 57 30 58 30 58 31 59 31 59 31 60 31 60 1 30 1 30 1 29 1 59.0276 179.1201 -61.7174 -175.9114 -55.8189 63.3436 -58.933 61.8902 -179.3943 175.1146 -64.0622 54.6533 51.7644 174.4059 -66.8986 175.1548 -62.2037 56.4918 56.9347 -64.1279 176.9703 -175.9106 63.0268 -55.8749 -56.4335 -176.4239 64.7273 176.7452 56.7548 -62.094 162.1554 42.0835 -74.5025 -72.4864 167.4417 50.8558 -58.9742 63.8798 -178.713 -179.1001 -56.246 61.1612 63.1069 -174.039 -56.6318 58.3041 178.5353 -64.0675 -63.688 56.5431 173.9403 178.7072 -61.0616 56.3356 -129.0475 52.8227 107.3904 -70.7394 -8.4773 173.3929 146.4447 -36.4286 -89.6552 87.4715 26.0102 -156.8632 -58.0737 -180.0002 64.0814 60.9709 -60.9556 -176.8741 177.3376 55.4111 -60.5073 169.1644 -67.5077 47.2714 -69.6835 53.6444 168.4235 45.94 169.2679 -75.953 -177.9338 2.2021 0.237 -179.627 178.2913 -2.2535 0.1383 179.5935 176.8195 -2.9165 -0.3785 179.8855 -177.044 4.2224 0.1076 -178.626 -5.6111 175.0876 -129.5761 51.1225 115.4223 -63.879 -0.33 179.8985 179.5336 -0.2379 0.274 -179.9602 -179.9906 -0.2247 -0.4217 179.8825 -179.8709 0.4333 0.2684 -179.7067 178.9756 -0.9995 -176.7493 2.8504 2.5623 -177.838 0.0457 -179.9341 179.8168 -0.1631 0.1053 179.8308 -179.6602 0.0653 0.3272 -179.6929 -179.9772 0.0026 -0.3744 179.9002 179.6007 -0.1247 179.641 0.0063 0.0443 -179.5904 -179.782 0.138 -0.1676 179.7524 0.0966 -179.8729 179.7366 -0.2328 0.1428 -179.8871 -179.7747 0.1954 179.9016 -0.1237 -0.1283 179.8464 179.9798 0.005 0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.3001031999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 59 H 1S 2S 60 H 1S 2S 1 -2.3421 -0.4715 -1.2517 2.6972 -201.7262 -175.9708 -177.5121 3.9362 -5.4275 10.4649 -16.6565 9.0989 7.5576 3.9362 -5.4275 10.4649 -158.1913 30.8115 -27.5061 -23.2341 23.6127 -16.1344 -52.0738 4.5693 2.2846 34.3079 -21089.8548 -3897.0993 -2538.5892 602.8996 -21.0806 -179.9554 38.1640 -128.3053 110.9747 -4031.2679 -4004.0073 -1106.4904 481.3601 58.4612 9.9455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.3001031999997 AuxInfo=1/0/N:24,25,20,22,21,23,11,15,17,16,18,14,27,28,29,30,10,7,8,5,6,26,12,13,31,19,9,1,4,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:60FO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s10;s9;s9;s11;s12;s13;s12;s13;s2s14;s15;s16;s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s1s29s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2161575 0.0497748 0.0484507 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= 337 339 340 341 341 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 29890 NPrTT= 152263 LenC2= 22383 LenP2D= 66386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 6.83D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 332 332 334 334 335 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1328.53384025269 -1328.70946675320 -0.175626500513 -1328.90820938271 -0.198742629511 -1325.73262355442 3.175585828296 -1328.67849367589 -2.945870121477 -1329.01352874239 -0.335035066499 -1329.02814971892 -0.014620976533 -1329.02916514819 -0.001015429264 -1329.02955777040 -0.000392622214 -1329.02956447718 -0.000006706779 -1329.02951146425 0.000053012927 -1329.02954321939 -0.000031755131 -1329.02953849383 0.000004725553 -1329.02954400008 -0.000005506245 -1329.02954415222 -0.000000152138 -1329.02954415424 -0.000000002020 -1329.02954415438 -0.000000000142 -1329.02954415450 -0.000000000120 -1329.02954415 18 1.324416438486e+03 -8.777937860419e+03 3.283678742076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 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. -9.21468420e-01 -1.85501624e-01 -4.92462478e-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 59 60 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.017795742 0.032112289 -0.031798561 0.023695257 -0.012315824 0.048409003 -0.006259203 -0.005387480 0.010460488 0.001798346 -0.001501883 -0.004547944 0.004834106 -0.017609107 0.016297429 0.009529300 -0.009481257 0.009260444 0.001816876 0.008796913 -0.009470858 -0.005074220 0.010456049 -0.012812678 -0.004681475 0.010919002 -0.006430693 0.012974575 0.009441134 -0.003026538 0.013400343 -0.016968601 0.004616155 0.028900234 0.022061226 0.018959832 0.013784026 -0.036059987 -0.016474275 -0.002375498 0.011672027 0.004777016 -0.004415194 -0.006278958 -0.020373925 -0.003456483 0.016501228 -0.007475352 -0.021983176 -0.007671860 0.009730481 -0.008194110 0.003875041 0.025971462 -0.016097271 0.003756444 -0.028284528 0.001050101 -0.005661679 -0.012678545 -0.003234889 0.011110052 -0.007238779 -0.010330127 -0.002427492 0.005365063 -0.002065810 0.000808739 0.011422302 -0.011007396 -0.006829787 -0.005263529 -0.003844732 0.011705353 0.007766855 -0.023004790 -0.029550288 0.025019939 -0.001512858 0.006000248 -0.027369150 0.016994657 0.020874952 0.002633199 -0.002913673 -0.002175245 -0.019416933 0.010568677 0.013524006 0.006627020 -0.016132594 -0.028837084 0.027907136 -0.007813427 0.003812938 -0.003029262 0.006133995 0.002582584 -0.010955466 0.007668551 0.003145994 -0.010732367 -0.009071354 0.003997772 0.001463533 -0.008729164 -0.003250140 0.009903189 0.003609540 -0.004596367 -0.003273860 0.007795553 -0.000719609 0.001179340 -0.006949460 -0.002303616 0.011503984 0.006197740 0.004290332 -0.012926084 -0.000184342 -0.005002159 -0.005117819 -0.006216286 -0.004450314 0.012702649 0.004604163 -0.002836421 0.003727163 -0.002826916 0.005214534 0.001517967 -0.001578828 -0.006444763 -0.006177079 -0.004667985 -0.000553013 -0.006954314 0.006620088 0.002114722 -0.001206346 0.001501568 -0.002201673 -0.006889377 0.005013861 0.006251830 0.004898235 0.004312439 -0.007989251 -0.003395516 0.000089892 -0.003060034 -0.006181527 -0.001363924 0.006044543 -0.003038932 -0.006046436 -0.000430527 0.003267103 -0.000626001 0.000073894 0.006915111 -0.005431152 -0.003173853 -0.002882374 -0.001742724 0.005816605 0.003365427 -0.004185127 -0.004125998 0.000644806 -0.000449158 -0.003641790 0.005496517 0.000098346 0.000960573 -0.006619727 0.003677806 0.005615035 0.000233489 0.048409003 0.011660555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.06972300853 -1329.06974250816 -0.000019499639 -1329.06974241209 0.000000096074 -1329.06974259448 -0.000000182389 -1329.06974261382 -0.000000019344 -1329.06974261842 -0.000000004596 -1329.06974261883 -0.000000000413 -1329.06974261892 -0.000000000084 -1329.06974262 8 1.322230905782e+03 -8.643436071103e+03 3.217826819011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.284413 -18.753252 -13.993991 -13.990530 -10.005746 -9.989609 -9.939473 -9.934417 -9.931708 -9.929996 -9.929939 -9.927374 -9.920490 -9.918434 -9.916747 -9.915322 -9.914865 -9.914800 -9.912910 -9.907595 -9.906763 -9.906442 -9.905931 -9.905129 -9.904263 -9.903879 -9.903158 -9.902310 -9.902143 -9.899302 -9.893530 -1.113207 -0.947814 -0.861088 -0.827638 -0.803410 -0.777922 -0.771553 -0.724555 -0.711036 -0.703467 -0.700136 -0.690099 -0.674876 -0.671645 -0.669755 -0.652551 -0.619802 -0.588939 -0.579900 -0.577442 -0.568483 -0.551193 -0.539612 -0.536585 -0.531016 -0.513602 -0.503474 -0.490162 -0.484219 -0.464557 -0.460636 -0.449826 -0.446817 -0.434361 -0.426418 -0.418335 -0.416834 -0.413370 -0.409064 -0.404949 -0.402644 -0.401082 -0.398829 -0.394807 -0.392847 -0.389172 -0.379258 -0.374701 -0.369737 -0.367235 -0.364025 -0.358395 -0.355624 -0.350150 -0.343237 -0.340537 -0.332756 -0.325121 -0.320955 -0.316994 -0.315021 -0.311275 -0.309321 -0.306634 -0.304230 -0.299327 -0.297715 -0.296116 -0.289510 -0.284759 -0.280617 -0.251798 -0.235696 -0.228725 -0.227816 -0.222811 -0.210339 -0.203677 -0.173266 -0.168537 -0.097043 -0.060902 -0.048947 -0.042782 -0.031707 -0.025303 -0.011158 0.039937 0.073664 0.082181 0.084104 0.087719 0.089533 0.092423 0.093509 0.094638 0.098106 0.103219 0.104592 0.112851 0.118794 0.121077 0.126736 0.130592 0.132936 0.133593 0.135004 0.138378 0.139066 0.140456 0.142995 0.146928 0.149564 0.152866 0.156955 0.159102 0.166040 0.171438 0.173168 0.177941 0.181149 0.185771 0.187297 0.191873 0.193272 0.195901 0.201496 0.201977 0.204236 0.208470 0.216628 0.218141 0.220387 0.226518 0.231530 0.233420 0.238167 0.242088 0.248997 0.255210 0.258592 0.260662 0.262896 0.267894 0.278307 0.282189 0.284337 0.290436 0.293365 0.293472 0.293592 0.298896 0.305830 0.311209 0.312869 0.315129 0.322349 0.325455 0.328456 0.334286 0.336110 0.341198 0.345547 0.346014 0.348916 0.351308 0.354673 0.358959 0.364415 0.364884 0.366395 0.368745 0.371685 0.375353 0.376052 0.384901 0.388789 0.390187 0.392502 0.397050 0.398474 0.405378 0.407012 0.408729 0.409126 0.412775 0.419496 0.425770 0.429399 0.431656 0.440082 0.447011 0.450771 0.458403 0.459739 0.469568 0.472948 0.480400 0.481658 0.484423 0.491708 0.499024 0.503472 0.508652 0.510448 0.517339 0.527379 0.533422 0.549647 0.562123 0.568762 0.572769 0.579063 0.591204 0.594655 0.601959 0.613645 0.617146 0.619073 0.623975 0.629027 0.630914 0.645160 0.651726 0.653979 0.666815 0.678574 0.696106 0.706573 0.716844 0.726157 0.730482 0.739333 0.768759 0.782960 0.785026 0.806288 0.811026 0.817236 0.843023 0.851053 0.868319 0.877696 0.881816 0.886615 0.889630 0.897558 0.904092 0.912950 0.915662 0.922078 0.929319 0.932863 0.938578 0.947255 0.949252 0.955242 0.960877 0.974025 0.977694 0.991181 0.999424 1.005374 1.021043 1.032634 1.038818 1.040644 1.057450 1.077469 1.085813 1.089423 1.092536 1.103907 1.105912 1.113630 1.126810 1.143588 1.151369 1.161602 1.171481 1.179978 1.192436 1.198715 1.199864 1.206360 1.222463 1.230079 1.235606 1.258788 1.282436 1.301522 1.308837 1.329136 1.351251 1.369595 1.378287 1.393692 1.435211 1.485963 1.500260 1.521983 1.544644 1.572800 1.659774 1.667390 1.916814 22.278887 22.310472 22.392103 22.464650 22.510716 22.539586 22.546403 22.554755 22.557784 22.563253 22.571758 22.576805 22.596062 22.616659 22.641593 22.645104 22.663106 22.672453 22.679490 22.681347 22.690164 22.693166 22.696133 22.705797 22.757371 22.772145 22.800281 31.542185 31.570040 41.543320 52.978377 37.167862 29.117169 22.048676 22.049219 15.957608 15.955870 15.957299 15.954498 15.954225 15.954320 15.953469 15.954583 15.958362 15.957447 15.957266 15.954407 15.956718 15.956877 15.954549 15.955754 15.955782 15.956060 15.954756 15.955781 15.955513 15.956312 15.954700 15.954172 15.955216 15.954205 15.957130 3.670427 2.612856 1.643351 1.750966 1.572302 1.519721 1.492283 1.511298 1.602890 1.651471 1.648818 1.460877 1.596460 1.614326 1.634531 1.590047 1.622974 1.651337 1.569653 1.462029 1.650120 1.394988 1.483380 1.503928 1.485678 1.406375 1.315970 1.538807 1.993982 0.999544 1.042528 1.480434 1.139862 1.616398 1.149901 1.255108 1.306726 1.322664 1.139664 1.217983 1.907010 1.264405 1.364358 1.325672 1.369794 1.454705 1.459033 1.221446 1.211983 1.436584 1.384474 1.404138 1.716503 1.365019 1.856487 1.410383 1.561913 1.193707 1.436212 1.098214 1.606220 1.786478 1.460742 1.162769 1.429402 1.433136 1.361316 1.367095 1.346660 1.515343 1.457921 1.151179 1.712370 1.198143 1.119760 1.147262 1.250773 2.331107 1.668179 1.659095 1.850884 1.396725 1.412967 1.333527 1.411989 1.477334 1.872031 2.434630 1.261842 1.317958 1.524027 1.119028 1.296892 1.735672 1.130851 1.516439 1.356107 1.490408 1.373281 1.325950 1.373613 1.382779 1.159096 1.161286 1.225162 1.199160 1.324474 1.221342 1.182085 1.231941 1.244560 1.227337 1.330625 1.350028 1.410416 1.337170 1.320823 1.309264 1.513423 1.641185 1.545869 1.440725 1.262919 1.297669 1.270868 1.201199 1.431661 1.313678 1.588287 1.352968 1.309554 1.373543 1.196880 1.470446 1.438758 1.124128 1.479815 1.373720 1.573200 1.362747 1.455218 1.504790 1.707230 1.349512 1.299126 1.374614 1.575516 1.266277 1.397995 1.585675 1.422925 1.456786 1.432157 1.413216 1.578199 1.577965 1.693090 2.001943 1.556533 1.735042 1.669875 1.639676 1.795037 1.787378 1.869201 1.625840 1.666395 1.765584 1.603633 1.684176 1.700319 2.050521 1.804871 1.937455 1.945353 1.815114 1.642782 1.983813 1.841587 1.714016 1.812167 1.975226 1.828641 2.024861 2.002856 1.880873 1.965105 1.879410 1.832955 2.195054 2.258823 1.952989 2.247708 1.987449 2.266902 1.967280 2.175301 1.762676 2.026651 1.822149 1.991389 1.845707 2.231722 1.996652 2.157358 2.618233 2.209642 2.064126 1.988410 1.926193 1.849027 1.948752 1.977427 2.393631 2.489645 3.111715 2.414422 2.295372 3.010278 2.181976 2.263562 3.038776 2.205676 2.050592 2.250615 2.006628 2.015473 2.214563 2.215282 2.518402 2.497827 2.600480 2.342231 2.290869 2.499480 2.374433 2.484897 2.378643 2.514353 2.515462 2.684834 2.553681 2.907077 2.958106 2.763816 3.041339 2.823959 2.765077 2.812171 2.910167 2.953687 2.895451 2.866342 2.920965 2.854015 2.860200 2.950188 2.940886 2.869449 2.944800 2.907400 2.897698 2.931688 2.986474 3.029937 3.024694 2.980135 3.005323 2.699787 2.844681 2.775897 2.981377 2.885492 2.861243 2.713270 2.702643 2.697134 2.918315 2.736339 2.667968 2.680286 2.657473 2.641416 2.702820 2.698110 2.667633 2.842690 2.811011 2.986549 2.736317 2.767872 2.836675 2.753186 2.860113 2.807524 2.841078 2.903641 2.903580 2.971554 2.977221 2.977714 3.140457 3.789814 4.151810 4.987457 6.417422 57.408119 57.408715 57.405129 57.410562 57.404483 57.411830 57.407412 57.407079 57.405359 57.407092 57.407124 57.407712 57.413357 57.388360 57.398528 57.389125 57.394874 57.395367 57.386533 57.391903 57.389522 57.394383 57.393376 57.395304 57.380915 57.382748 57.386378 80.073213 80.071469 105.844749 135.435125 1.322230905782D+03 PT15876.900S 2017-07-21T09:26:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S|60 H 1S|2S 1.13093 0.86136 1.02490 0.90581 1.36259 1.28257 1.29909 0.46840 0.41441 0.41396 1.13247 0.85920 0.97315 0.85693 1.19627 1.11595 1.08121 0.34825 0.37934 0.24957 1.15936 0.83080 0.82881 0.78263 0.97689 0.93436 1.11884 0.12840 0.06175 0.25869 1.15938 0.83085 0.83273 0.75062 0.98209 0.92784 1.11708 0.13021 0.05362 0.27055 1.17425 0.81409 0.73124 0.62647 0.93670 0.83963 0.88881 0.15266 0.06857 0.14248 1.17425 0.81410 0.72957 0.64466 0.83030 0.90627 0.93006 0.05831 0.14322 0.17377 1.17428 0.81410 0.73053 0.63157 0.83641 0.89363 0.92566 0.09058 0.14884 0.16361 1.17426 0.81411 0.73036 0.62618 0.93000 0.84282 0.88908 0.15417 0.07373 0.17160 1.17426 0.81382 0.72403 0.69235 0.87991 0.86834 0.89354 0.08139 0.04614 0.14759 1.17430 0.81413 0.73302 0.61485 0.86714 0.88133 0.90388 0.09195 0.12392 0.18291 1.17423 0.81416 0.72088 0.64189 0.87889 0.92050 0.88328 0.09528 0.21799 0.13294 1.17432 0.81377 0.75508 0.37135 0.90438 0.81138 0.90836 -0.17260 0.12502 -0.17647 1.17432 0.81378 0.75492 0.39173 0.78558 0.90825 0.93063 0.18063 -0.12457 -0.26116 1.17420 0.81412 0.72503 0.64361 0.87687 0.92279 0.90647 0.09428 0.19726 0.13665 1.17432 0.81395 0.75168 0.52452 0.92560 0.81526 0.90884 0.19238 0.19801 0.13707 1.17431 0.81399 0.75035 0.53858 0.78507 0.91983 0.94569 0.22656 0.06644 0.23588 1.17432 0.81392 0.75373 0.53442 0.91149 0.81194 0.92408 0.04122 0.18334 0.23685 1.17430 0.81394 0.74924 0.53542 0.77930 0.93954 0.93486 0.22192 0.17585 0.10849 1.17458 0.81370 0.79125 0.35394 0.86990 0.78743 0.82566 0.07123 0.13851 0.08473 1.17437 0.81409 0.75396 0.51783 0.90664 0.80894 0.91241 -0.01886 0.21293 0.17652 1.17438 0.81409 0.75501 0.51627 0.76919 0.92920 0.92710 0.22726 0.14001 -0.01230 1.17438 0.81406 0.75455 0.52197 0.92591 0.80050 0.89971 0.14945 0.17523 0.04188 1.17437 0.81407 0.75357 0.52312 0.76694 0.91565 0.94410 0.22665 -0.03766 0.17480 1.17438 0.81412 0.75507 0.52211 0.91859 0.81037 0.89724 0.10648 0.20981 0.03922 1.17438 0.81412 0.75462 0.52315 0.77690 0.92612 0.92444 0.23709 0.10637 0.01559 1.17427 0.81382 0.75730 0.40778 0.84648 0.88211 0.92765 0.09750 -0.02209 -0.23306 1.17433 0.81398 0.75366 0.53766 0.82717 0.88391 0.93225 0.19657 0.18660 0.02001 1.17435 0.81396 0.75504 0.53562 0.80269 0.86890 0.96328 0.14974 0.09911 0.19011 1.17431 0.81408 0.74874 0.53720 0.82942 0.86677 0.95401 0.17741 0.10864 0.19894 1.17431 0.81410 0.75014 0.53858 0.84272 0.90069 0.90553 0.22958 0.20002 0.02768 1.17443 0.81398 0.78416 0.25987 0.84921 0.81316 0.86522 0.10767 0.05309 -0.04331 0.51889 0.24103 0.51982 0.29677 0.51806 0.28535 0.51948 0.23737 0.51842 0.28991 0.51993 0.27012 0.52258 0.26640 0.51847 0.27655 0.52109 0.28128 0.52034 0.26626 0.52159 0.27378 0.51448 0.24530 0.51956 0.24291 0.51197 0.25847 0.51298 0.22706 0.52173 0.22554 0.52073 0.23047 0.52087 0.21274 0.51758 0.18265 0.52139 0.24779 0.52116 0.24911 0.52128 0.24877 0.52173 0.24677 0.52070 0.24708 0.52072 0.24765 0.51993 0.21814 0.51405 0.20708 0.51483 0.22710 0.51452 0.22516 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 59 60 F O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.164007 -0.192359 -0.080531 -0.054971 -0.374900 -0.404496 -0.409207 -0.406316 -0.321371 -0.387436 -0.480037 0.485411 0.445898 -0.491283 -0.441625 -0.456696 -0.385319 -0.432875 0.089064 -0.258830 -0.240209 -0.257638 -0.255608 -0.247385 -0.252769 0.348241 -0.326135 -0.352796 -0.409519 -0.383348 0.322537 0.240082 0.183412 0.196585 0.243149 0.191672 0.209952 0.211022 0.204983 0.197628 0.213405 0.204630 0.240217 0.237530 0.229560 0.259961 0.252722 0.248802 0.266389 0.299768 0.230828 0.229733 0.229944 0.231504 0.232216 0.231631 0.261933 0.278870 0.258068 0.260318 0.00000 -9.98961 -9.93947 -9.93442 -9.93171 -9.93000 -9.92994 -9.92737 -9.92049 -9.91843 -9.91675 -9.91532 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0.10322 0.10459 0.11285 0.11879 0.12108 0.12674 0.13059 0.13294 0.13359 0.13500 0.13838 0.13907 0.14046 0.14299 0.14693 0.14956 0.15287 0.15695 0.15910 0.16604 0.17144 0.17317 0.17794 0.18115 0.18577 0.18730 0.19187 0.19327 0.19590 0.20150 0.20198 0.20424 0.20847 0.21663 0.21814 0.22039 0.22652 0.23153 0.23342 0.23817 0.24209 0.24900 0.25521 0.25859 0.26066 0.26290 0.26789 0.27831 0.28219 0.28434 0.29044 0.29337 0.29347 0.29359 0.29890 0.30583 0.31121 0.31287 0.31513 0.32235 0.32546 0.32846 0.33429 0.33611 0.34120 0.34555 0.34601 0.34892 0.35131 0.35467 0.35896 0.36441 0.36488 0.36640 0.36874 0.37169 0.37535 0.37605 0.38490 0.38879 0.39019 0.39250 0.39705 0.39847 0.40538 0.40701 0.40873 0.40913 0.41277 0.41950 0.42577 0.42940 0.43166 0.44008 0.44701 0.45077 0.45840 0.45974 0.46957 0.47295 0.48040 0.48166 0.48442 0.49171 0.49902 0.50347 0.50865 0.51045 0.51734 0.52738 0.53342 0.54965 0.56212 0.56876 0.57277 0.57906 0.59120 0.59466 0.60196 0.61365 0.61715 0.61907 0.62398 0.62903 0.63091 0.64516 0.65173 0.65398 0.66682 0.67857 0.69611 0.70657 0.71684 0.72616 0.73048 0.73933 0.76876 0.78296 0.78503 0.80629 0.81103 0.81724 0.84302 0.85105 0.86832 0.87770 0.88182 0.88662 0.88963 0.89756 0.90409 0.91295 0.91566 0.92208 0.92932 0.93286 0.93858 0.94726 0.94925 0.95524 0.96088 0.97402 0.97769 0.99118 0.99942 1.00537 1.02104 1.03263 1.03882 1.04064 1.05745 1.07747 1.08581 1.08942 1.09254 1.10391 1.10591 1.11363 1.12681 1.14359 1.15137 1.16160 1.17148 1.17998 1.19244 1.19871 1.19986 1.20636 1.22246 1.23008 1.23561 1.25879 1.28244 1.30152 1.30884 1.32914 1.35125 1.36960 1.37829 1.39369 1.43521 1.48596 1.50026 1.52198 1.54464 1.57280 1.65977 1.66739 1.91681 22.27889 22.31047 22.39210 22.46465 22.51072 22.53959 22.54640 22.55475 22.55778 22.56325 22.57176 22.57680 22.59606 22.61666 22.64159 22.64510 22.66311 22.67245 22.67949 22.68135 22.69016 22.69317 22.69613 22.70580 22.75737 22.77215 22.80028 31.54218 31.57004 41.54332 52.97838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 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229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S|60 H 1S|2S 1.13099 0.86132 1.02643 0.91645 1.30495 1.38145 1.22924 0.44802 0.49374 0.40592 1.13254 0.85916 0.97559 0.86872 1.20078 1.06297 1.10092 0.41050 0.35865 0.25672 1.15945 0.83078 0.82903 0.80897 0.97512 0.94947 1.07198 0.16174 0.10712 0.24651 1.15941 0.83087 0.83070 0.75872 0.98659 0.94619 1.07446 0.16148 0.09900 0.24226 1.17430 0.81412 0.72982 0.65011 0.91844 0.84775 0.87444 0.12964 0.08922 0.13851 1.17430 0.81412 0.72975 0.64904 0.84837 0.88705 0.90567 0.07583 0.13378 0.16277 1.17433 0.81414 0.73152 0.62944 0.85333 0.87885 0.89948 0.11941 0.13995 0.14455 1.17432 0.81414 0.73040 0.63671 0.91383 0.84671 0.87635 0.14857 0.09549 0.14765 1.17434 0.81389 0.72241 0.71160 0.85731 0.86415 0.88268 0.08405 0.08246 0.11942 1.17435 0.81418 0.73090 0.63105 0.85468 0.87047 0.89843 0.07936 0.12211 0.16427 1.17427 0.81418 0.72114 0.64483 0.86522 0.92167 0.87920 0.10412 0.19571 0.12423 1.17441 0.81386 0.75331 0.42140 0.84208 0.82692 0.90889 -0.03016 0.02180 -0.19891 1.17441 0.81388 0.75379 0.42236 0.79422 0.88836 0.89456 0.13040 -0.11958 -0.19944 1.17423 0.81413 0.72217 0.65480 0.88962 0.89641 0.90590 0.11263 0.17564 0.15792 1.17439 0.81403 0.75135 0.55572 0.85931 0.84242 0.91160 0.19858 0.22578 0.12173 1.17438 0.81404 0.75084 0.55733 0.80064 0.89801 0.91618 0.22234 0.08847 0.21257 1.17437 0.81399 0.75144 0.55303 0.84510 0.83267 0.93842 0.09436 0.13885 0.20688 1.17437 0.81400 0.75054 0.55445 0.79437 0.92240 0.90075 0.17547 0.19307 0.09152 1.17465 0.81372 0.79004 0.36883 0.84218 0.74863 0.86026 0.10541 0.13945 0.03889 1.17442 0.81414 0.75489 0.52393 0.84456 0.82888 0.93016 0.08816 0.11231 0.15355 1.17442 0.81413 0.75502 0.52468 0.78961 0.91425 0.89937 0.19316 0.15651 0.00455 1.17441 0.81412 0.75424 0.53132 0.85205 0.84087 0.91165 0.15813 0.20117 0.00349 1.17441 0.81411 0.75378 0.53354 0.78966 0.89512 0.91988 0.20279 -0.00863 0.17181 1.17442 0.81417 0.75478 0.54027 0.85750 0.83563 0.90886 0.17764 0.16264 0.01893 1.17442 0.81416 0.75479 0.53880 0.79634 0.90399 0.90206 0.22457 0.08140 0.05397 1.17437 0.81386 0.75211 0.48127 0.87382 0.82757 0.90337 -0.02761 0.09955 -0.19184 1.17440 0.81399 0.75353 0.57127 0.88670 0.80802 0.91113 0.17542 0.21588 0.00008 1.17441 0.81401 0.75636 0.55582 0.85666 0.78744 0.95598 0.08840 0.16575 0.16558 1.17434 0.81411 0.74879 0.54947 0.86358 0.82181 0.94881 0.10019 0.19005 0.17621 1.17434 0.81412 0.74968 0.55593 0.90325 0.83391 0.89559 0.19319 0.22454 0.02772 1.17457 0.81395 0.78571 0.32494 0.82792 0.85024 0.79454 0.02894 0.10708 -0.03956 0.51476 0.25231 0.51030 0.30452 0.51004 0.30016 0.51488 0.24941 0.50958 0.30293 0.51588 0.27971 0.51662 0.26900 0.50946 0.30018 0.51264 0.29240 0.51601 0.29192 0.51245 0.29094 0.51215 0.26795 0.51208 0.25262 0.50885 0.26718 0.49930 0.22839 0.51650 0.25509 0.51630 0.25737 0.51475 0.24121 0.51334 0.22644 0.51625 0.25974 0.51627 0.26066 0.51624 0.25955 0.51645 0.25980 0.51591 0.25668 0.51600 0.25663 0.51662 0.22807 0.50831 0.20757 0.50926 0.23243 0.50898 0.23016 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 59 60 F O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.198517 -0.226545 -0.140156 -0.089691 -0.366352 -0.380687 -0.384993 -0.384163 -0.312311 -0.339787 -0.444584 0.466396 0.447036 -0.503441 -0.454919 -0.434779 -0.349100 -0.370930 0.117935 -0.224986 -0.225692 -0.241444 -0.246468 -0.244815 -0.244529 0.293545 -0.310437 -0.320407 -0.387361 -0.372273 0.331668 0.232926 0.185175 0.189801 0.235706 0.187496 0.204417 0.214381 0.190351 0.194954 0.192070 0.196615 0.219897 0.235298 0.223970 0.272310 0.228407 0.226325 0.244042 0.260220 0.224013 0.223073 0.224204 0.223748 0.227408 0.227372 0.255317 0.284120 0.258309 0.260862 0.00000 -8.28150235e-01 -6.43938760e-01 -5.27910558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1049 -1.6367 -1.3418 2.9850 -199.9454 -172.4629 -181.4461 -2.6442 -1.2071 0.4418 -15.3273 12.1552 3.1720 -2.6442 -1.2071 0.4418 -92.1357 52.1764 -14.4366 -22.4637 -7.2399 34.0599 -109.6842 4.5454 8.1522 8.0011 -24132.9812 -3022.2051 -3361.9573 969.4069 1022.2550 339.0500 -207.8473 454.7289 -136.5465 -4068.7021 -4731.4212 -1088.3054 203.8400 126.9453 39.8343 0 -1329.0697426 8.302E-9 6.483E-6 -11.3954444,9.0371175,2.3583269,-1.9658911,-0.8974483,0.3284966 C01 [X(C27H29F1N2O1)] -0.8281502 -0.6439388 -0.5279106 @ 0.000003276 0.000004613 -0.000000983 0.000003278 0.000005758 0.000019876 -0.000011239 -0.000008002 0.000003442 0.000010857 0.000000747 -0.000009412 0.000012353 -0.000007551 -0.000004881 0.000012563 0.000000769 0.000003588 -0.000020397 0.000003994 -0.000004617 -0.000009417 0.000010996 0.000006016 -0.000000172 0.000005838 -0.000014179 0.000006087 -0.000000396 0.000002211 -0.000018676 0.000000181 0.000036769 0.000002718 -0.000008720 0.000019835 -0.000000350 -0.000003531 -0.000004587 0.000017958 0.000004389 -0.000019979 0.000000315 0.000000018 -0.000011828 -0.000004289 0.000003695 -0.000001228 0.000003229 -0.000001084 -0.000006430 -0.000002764 -0.000006029 0.000002377 -0.000009038 0.000000969 -0.000026715 0.000007037 0.000001912 0.000000067 -0.000000868 -0.000002524 -0.000004765 -0.000002647 -0.000002723 -0.000007128 -0.000001704 0.000000765 -0.000002460 -0.000001933 -0.000006983 0.000002862 -0.000002391 -0.000003195 0.000000069 -0.000004305 0.000001578 0.000012640 0.000004067 0.000000724 -0.000004313 0.000002620 0.000006687 0.000003390 -0.000002141 0.000001891 0.000001851 -0.000000712 0.000001424 0.000002838 -0.000000526 0.000003384 0.000006337 -0.000001644 0.000000285 -0.000003467 -0.000003383 -0.000001944 0.000003603 -0.000002995 -0.000001044 -0.000000617 -0.000003864 -0.000000615 0.000000777 0.000004625 -0.000000415 0.000001190 0.000002493 -0.000001751 0.000002275 -0.000002172 0.000002284 -0.000000425 0.000005120 0.000000667 -0.000002044 0.000001351 -0.000004423 0.000000692 0.000005680 0.000004027 -0.000001306 -0.000002765 -0.000000719 0.000000187 -0.000000645 -0.000002058 -0.000005818 0.000004576 -0.000000162 -0.000003246 0.000001121 0.000003900 0.000009737 -0.000002357 0.000002312 0.000003398 0.000000395 -0.000003158 -0.000000444 0.000000168 -0.000002692 -0.000001405 0.000003519 -0.000001248 0.000001513 0.000000189 -0.000000033 -0.000003832 0.000001043 -0.000003127 -0.000001567 -0.000002632 -0.000002459 -0.000001346 0.000001988 -0.000003012 -0.000001488 -0.000002899 -0.000002193 -0.000001961 0.000003175 -0.000003715 -0.000002173 -0.000003483 -0.000002811 -0.000002692 0.000000591 0.000003842 0.000003201 -0.000001479 0.000002974 0.000001656 0.000002642 0.000002655 0.000002795 -0.000001147 0.000005038 0.000002138 387.3001031999997 AuxInfo=1/0/N:24,25,20,22,21,23,11,15,17,16,18,14,27,28,29,30,10,7,8,5,6,26,12,13,31,19,9,1,4,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:60FO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s10;s9;s9;s11;s12;s13;s12;s13;s2s14;s15;s16;s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s1s29s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000146001 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C27H29FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.3001031999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,11,15,17,16,18,14,27,28,29,30,10,7,8,5,6,26,12,13,31,19,9,1,4,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:60FO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s10;s9;s9;s11;s12;s13;s12;s13;s2s14;s15;s16;s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s1s29s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16658.inp" -scrdir="/scratch/" chk=000146001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146001 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000076 0.060393 0.022385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.394236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2774.3086224923 368 860 368 111 111 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 60 60 60 1.00e+00 60 T C27H29FN2O 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 0 0 387.3001031999997 AuxInfo=1/0/N:24,25,20,22,21,23,11,15,17,16,18,14,27,28,29,30,10,7,8,5,6,26,12,13,31,19,9,1,4,3,2/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,22.3,23.3,24.3,25.3,26.3,31.1/rA:60FO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s10;s9;s9;s11;s12;s13;s12;s13;s2s14;s15;s16;s17;s18;s20s22;s21s23;s19;s26;s26;s27;s28;s1s29s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2161575 0.0497748 0.0484507 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= 29890 NPrTT= 152263 LenC2= 22383 LenP2D= 66386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 6.83D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 334 335 336 336 336 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1328.61336252609 -1328.77190858506 -0.158546058970 -1328.91771614753 -0.145807562469 -1325.59141922325 3.326296924279 -1328.68704420918 -3.095624985928 -1329.04805435809 -0.361010148916 -1329.06668031704 -0.018625958950 -1329.06919232633 -0.002512009287 -1329.06989228368 -0.000699957352 -1329.06991007117 -0.000017787484 -1329.06964163828 0.000268432882 -1329.06967010476 -0.000028466474 -1329.06965150986 0.000018594900 -1329.06967521610 -0.000023706247 -1329.06967601241 -0.000000796301 -1329.06967602845 -0.000000016045 -1329.06967602882 -0.000000000372 -1329.06967602889 -0.000000000069 -1329.06967602898 -0.000000000086 -1329.06967603 19 1.322231278312e+03 -8.643436494934e+03 3.217826918100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429970 IEndB= 429970 NGot= 939524096 MDV= 939246559 LenX= 939246559 LenY= 939110694 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523124 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 6.03D+02 8.89D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 1.88D+02 3.30D+00. 180 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 7.58D-01 8.88D-02. 180 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 2.15D-04 1.80D-03. 121 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 6.21D-08 1.96D-05. 14 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 7.23D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 3.09D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 861 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.682 -1.473 315.520 31.619 13.193 270.195 487.730 8.155 628.071 95.038 70.121 519.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11189.200S 2017-07-21T10:13:06.000+02:00 -24.28441 -18.75324 -13.99401 -13.99055 -10.00573 -9.98960 -9.93947 -9.93441 -9.93169 -9.92998 -9.92994 -9.92736 -9.92051 -9.91843 -9.91675 -9.91532 -9.91487 -9.91480 -9.91291 -9.90758 -9.90675 -9.90643 -9.90592 -9.90512 -9.90426 -9.90387 -9.90316 -9.90231 -9.90215 -9.89930 -9.89354 -1.11320 -0.94781 -0.86108 -0.82764 -0.80340 -0.77791 -0.77155 -0.72456 -0.71103 -0.70346 -0.70014 -0.69010 -0.67488 -0.67164 -0.66976 -0.65255 -0.61980 -0.58894 -0.57989 -0.57744 -0.56848 -0.55119 -0.53961 -0.53659 -0.53102 -0.51360 -0.50347 -0.49016 -0.48422 -0.46453 -0.46063 -0.44982 -0.44681 -0.43436 -0.42642 -0.41833 -0.41683 -0.41337 -0.40907 -0.40495 -0.40264 -0.40108 -0.39883 -0.39481 -0.39285 -0.38917 -0.37926 -0.37471 -0.36974 -0.36724 -0.36403 -0.35840 -0.35562 -0.35015 -0.34324 -0.34054 -0.33276 -0.32512 -0.32095 -0.31699 -0.31502 -0.31127 -0.30932 -0.30664 -0.30423 -0.29933 -0.29771 -0.29611 -0.28951 -0.28476 -0.28062 -0.25179 -0.23570 -0.22873 -0.22782 -0.22281 -0.21034 -0.20367 -0.17329 -0.16856 -0.09704 -0.06090 -0.04895 -0.04278 -0.03170 -0.02530 -0.01115 0.03995 0.07365 0.08218 0.08410 0.08773 0.08953 0.09242 0.09351 0.09464 0.09811 0.10321 0.10459 0.11285 0.11879 0.12107 0.12673 0.13060 0.13294 0.13359 0.13501 0.13838 0.13907 0.14046 0.14300 0.14693 0.14957 0.15287 0.15696 0.15910 0.16604 0.17144 0.17316 0.17794 0.18114 0.18577 0.18731 0.19187 0.19328 0.19588 0.20150 0.20199 0.20422 0.20847 0.21662 0.21813 0.22039 0.22651 0.23153 0.23343 0.23817 0.24210 0.24897 0.25523 0.25861 0.26067 0.26289 0.26789 0.27833 0.28219 0.28435 0.29045 0.29337 0.29347 0.29358 0.29891 0.30584 0.31123 0.31288 0.31511 0.32233 0.32544 0.32844 0.33429 0.33609 0.34121 0.34555 0.34601 0.34892 0.35132 0.35468 0.35895 0.36439 0.36488 0.36637 0.36874 0.37169 0.37540 0.37606 0.38494 0.38880 0.39020 0.39251 0.39703 0.39848 0.40540 0.40701 0.40871 0.40913 0.41286 0.41948 0.42576 0.42937 0.43164 0.44009 0.44701 0.45076 0.45840 0.45973 0.46956 0.47294 0.48038 0.48164 0.48443 0.49168 0.49902 0.50343 0.50864 0.51043 0.51733 0.52737 0.53343 0.54962 0.56211 0.56881 0.57277 0.57905 0.59120 0.59465 0.60195 0.61363 0.61715 0.61907 0.62398 0.62902 0.63090 0.64514 0.65178 0.65402 0.66677 0.67857 0.69605 0.70657 0.71684 0.72618 0.73048 0.73932 0.76872 0.78296 0.78502 0.80628 0.81102 0.81730 0.84302 0.85108 0.86831 0.87771 0.88182 0.88661 0.88962 0.89756 0.90410 0.91296 0.91567 0.92208 0.92931 0.93286 0.93858 0.94726 0.94926 0.95524 0.96087 0.97403 0.97770 0.99119 0.99942 1.00539 1.02103 1.03264 1.03884 1.04065 1.05743 1.07747 1.08583 1.08941 1.09254 1.10391 1.10592 1.11366 1.12682 1.14358 1.15136 1.16162 1.17148 1.17996 1.19247 1.19873 1.19988 1.20637 1.22247 1.23009 1.23561 1.25879 1.28243 1.30152 1.30884 1.32913 1.35122 1.36959 1.37830 1.39368 1.43519 1.48596 1.50024 1.52198 1.54463 1.57278 1.65973 1.66736 1.91682 22.27890 22.31048 22.39211 22.46466 22.51071 22.53959 22.54641 22.55476 22.55779 22.56326 22.57176 22.57680 22.59606 22.61665 22.64160 22.64510 22.66311 22.67246 22.67949 22.68134 22.69016 22.69317 22.69614 22.70580 22.75738 22.77215 22.80028 31.54217 31.57002 41.54333 52.97838 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 59 60 F O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.198539 -0.226566 -0.140037 -0.089486 -0.366347 -0.380953 -0.385375 -0.384077 -0.312078 -0.339838 -0.444709 0.466262 0.447054 -0.503577 -0.454934 -0.434631 -0.349182 -0.370981 0.118148 -0.224990 -0.225696 -0.241475 -0.246464 -0.244808 -0.244592 0.293544 -0.310254 -0.320711 -0.387399 -0.372287 0.331711 0.232947 0.185127 0.189855 0.235735 0.187512 0.204482 0.214391 0.190363 0.194909 0.192106 0.196667 0.219953 0.235330 0.224000 0.272345 0.228405 0.226312 0.244191 0.260169 0.224004 0.223068 0.224204 0.223747 0.227421 0.227402 0.255272 0.284174 0.258325 0.260848 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 28 29 30 31 F O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.198539 -0.226566 -0.140037 -0.089486 0.051728 0.044638 0.006619 0.020678 -0.117169 0.048934 0.010573 0.466262 0.447054 -0.007232 -0.226529 -0.208320 -0.104991 -0.110812 0.118148 -0.000986 -0.002628 -0.017271 -0.022717 -0.017387 -0.017190 0.293544 -0.054981 -0.036537 -0.129073 -0.111439 0.331711 0.00000 -7.70535972e-01 8.11274650e-01 -3.55873207e-01 3.29682382e+02 -1.47300002e+00 3.15520437e+02 3.16194148e+01 1.31934837e+01 2.70194695e+02 -14.2980 -6.3893 -5.6474 -0.0004 0.0005 0.0008 3.0894 7.9579 15.8984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9846 6.7120 15.7647 24.1593 32.9333 41.9432 48.1639 52.6144 70.6208 76.8099 92.6062 96.4349 121.0882 147.3831 177.0705 203.8882 214.2755 224.6883 245.8684 258.3762 262.9320 269.7906 279.7832 286.4189 320.3638 339.5130 352.2552 374.5123 403.0426 408.0618 410.0905 410.6059 446.4820 463.3552 468.8651 479.3254 484.6660 507.6996 539.3450 569.6359 582.0841 604.6278 610.5759 617.6823 622.4223 624.8550 646.6287 700.8388 711.3324 718.8999 733.0747 754.4681 755.5420 761.1060 796.7951 812.1907 815.1035 822.8472 832.0502 846.5589 848.3722 849.5055 852.5667 861.4294 882.3221 920.5426 935.9304 947.3882 950.0241 961.6717 976.0320 984.7537 988.1632 989.7487 991.3077 994.5399 996.6525 999.4636 1003.7111 1007.5868 1024.7618 1025.9271 1035.9402 1053.3751 1070.7570 1073.7167 1080.5756 1089.4447 1104.1174 1105.2025 1120.1492 1128.3899 1135.1512 1148.9491 1155.4464 1169.6323 1171.3146 1178.0515 1185.4809 1186.5009 1188.7604 1195.3998 1200.3116 1204.3702 1214.4805 1240.3602 1262.9502 1270.4913 1274.9786 1283.7749 1291.1740 1296.6196 1308.4077 1313.7887 1328.5267 1334.9184 1338.0220 1347.9963 1357.4338 1368.3532 1379.5926 1380.4506 1383.2759 1389.4102 1393.4017 1408.6858 1438.8703 1439.4035 1440.5027 1452.4832 1459.3801 1461.3553 1470.5231 1474.6555 1476.2081 1476.7853 1480.5839 1490.1265 1570.5160 1592.4693 1594.1622 1600.8155 1608.2610 1612.0704 1612.8364 2824.3378 2853.0716 2856.5211 2864.4570 2868.3498 2878.7317 2949.6897 2999.5608 3001.6414 3010.9930 3026.3040 3045.4606 3063.7394 3066.5315 3070.3985 3111.8743 3114.1776 3121.4587 3124.0890 3134.5171 3137.2579 3144.7957 3149.9793 3155.4455 3157.1091 3161.0967 3162.9365 3177.2272 3180.3269 5.7957 6.6703 5.9855 3.7616 4.6357 5.3914 4.5919 4.3533 3.8978 3.5699 5.6394 4.8414 4.3858 3.1352 3.2793 3.7655 4.0348 4.8838 3.2787 3.6546 2.9827 3.1077 3.5720 6.0914 3.6802 2.6085 3.0094 6.3208 2.8022 2.7716 2.2964 2.9430 3.5099 4.0001 3.6160 3.1874 3.0920 3.4147 3.1997 2.2105 6.4248 5.3884 3.8781 6.1164 3.5490 7.1776 3.8054 1.8446 1.7036 2.6374 2.7237 1.7963 4.9544 2.3991 2.0154 4.8092 2.8922 1.4289 2.7424 3.0834 1.5312 1.6036 1.3219 1.2581 2.0587 1.4428 1.5130 1.7651 2.1942 1.6335 1.3956 1.4049 1.3613 5.9701 5.1307 1.3386 3.5646 1.7459 1.8571 2.3875 2.1193 2.2470 2.2351 1.8715 1.9133 1.6365 1.7719 2.0716 1.3243 2.3411 2.6002 1.8541 3.0588 2.7518 1.4202 1.0860 1.0609 1.1942 1.4188 1.3419 1.7727 1.7125 2.1682 1.7443 1.7958 1.5315 1.7474 1.1826 1.3394 1.5616 1.2819 1.3640 1.2713 1.4972 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