Gaussian 09 GINC-KIMIK2125 CBGUSER 000071101 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.7204031999997 0 1 AuxInfo=1/0/N:21,22,15,18,26,27,16,17,19,20,28,29,8,9,14,10,11,25,12,23,30,24,13,7,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1,30.1/rA:58ClFO1O1NNCCCCCC3C3CCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s7;s3s6s7;s5;s14;s12;s12;s15;s16;s17;s6;s6;s1s19s20;s4s18;s24;s25;s25;s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11866.inp" -scrdir="/scratch/" chk=000071101.chk nprocshared=8 mem=31GB #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 000071101 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 35 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 24 25 25 26 26 27 27 28 28 29 29 23 30 13 24 10 11 14 13 21 22 8 9 12 13 10 31 32 11 33 34 35 36 37 38 16 17 15 39 40 18 41 42 19 43 20 44 24 45 46 23 47 23 48 49 50 51 52 53 54 25 26 27 28 55 29 56 30 57 30 58 1.721 1.3394 1.2339 1.2287 1.4659 1.4654 1.4628 1.3953 1.4607 1.4573 1.5503 1.5502 1.538 1.516 1.5331 1.0975 1.0867 1.5337 1.0996 1.0983 1.0973 1.093 1.0978 1.0949 1.3923 1.3923 1.5301 1.0971 1.0979 1.5313 1.0973 1.0939 1.3949 1.0832 1.3949 1.0858 1.5221 1.0958 1.096 1.3948 1.087 1.3949 1.0871 1.0775 1.0973 1.0967 1.0936 1.0937 1.093 1.4909 1.3769 1.3771 1.395 1.0851 1.3949 1.0857 1.3948 1.086 1.3949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 13 13 21 8 8 8 9 9 12 7 7 7 10 10 31 7 7 7 11 11 33 5 5 5 8 8 35 5 5 5 9 9 37 7 7 16 3 3 6 5 5 5 15 15 39 14 14 14 18 18 41 12 12 19 12 12 20 15 15 15 24 24 45 16 16 23 17 17 23 6 6 6 49 49 50 6 6 6 52 52 53 1 1 19 4 4 18 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 11 14 14 21 22 22 9 12 13 12 13 13 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 16 17 17 6 7 7 15 39 40 39 40 40 18 41 42 41 42 42 19 43 43 20 44 44 24 45 46 45 46 46 23 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 19 20 20 18 25 25 26 27 27 28 55 55 29 56 56 30 57 57 30 58 58 28 29 29 110.7403 110.5282 110.5252 122.3283 122.3363 115.3355 107.9796 114.0817 107.5527 110.4057 109.4371 107.2836 113.4036 109.5792 117.9018 104.9737 105.4485 104.4335 113.5081 109.1227 110.9651 108.269 109.0416 105.5986 110.868 111.6832 111.9788 110.5429 103.8741 107.5839 111.5014 109.0341 110.9883 107.1661 111.8669 106.022 119.809 119.8181 120.3729 124.1614 119.1872 116.6514 110.2226 109.6536 111.1651 108.6141 109.7294 107.379 112.2895 110.2126 112.2945 109.7055 104.8716 107.224 119.8099 123.037 117.1367 119.8074 122.6568 117.498 113.3931 109.9697 107.8351 107.8531 109.2769 108.4113 120.0083 119.2283 120.7626 120.0088 119.2158 120.7737 122.5317 106.8382 107.0814 105.4716 107.3639 106.6204 108.9305 108.9305 110.9987 109.832 109.1008 109.0367 120.0053 120.002 119.9927 122.2821 119.0914 118.6194 118.6755 118.6903 122.6342 118.6812 122.7987 118.5088 118.6815 122.1239 119.1938 120.0032 120.0374 119.9589 119.9991 120.0284 119.9724 120.0142 119.985 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 17 17 7 7 16 16 5 5 5 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 12 12 43 43 12 12 44 44 15 15 45 45 46 46 16 16 47 47 17 17 48 48 4 4 18 18 24 24 27 27 24 24 26 26 25 25 55 55 25 25 56 56 26 26 57 57 27 27 58 58 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 35 36 8 35 36 9 37 38 9 37 38 15 39 40 15 39 40 3 7 3 7 49 50 51 49 50 51 52 53 54 52 53 54 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 16 17 16 17 16 17 3 6 3 6 3 6 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 19 43 19 43 20 44 20 44 18 41 42 18 41 42 18 41 42 24 45 46 24 45 46 24 45 46 23 47 23 47 23 48 23 48 4 25 4 25 4 25 1 20 1 20 1 19 1 19 26 27 26 27 28 55 28 55 29 56 29 56 30 57 30 57 30 58 30 58 2 29 2 29 2 28 2 28 -60.1726 63.5875 -175.6781 176.9987 -59.2412 61.4932 59.5459 177.6759 -65.8964 -177.6236 -59.4937 56.934 -57.8397 -177.3621 64.058 179.2064 59.684 -58.8959 -179.9985 0.0077 -0.0032 -179.9969 7.1596 128.7351 -117.3343 -172.8361 -51.2606 62.67 121.2516 -118.9599 1.1062 -58.7527 61.0358 -178.8981 -49.5204 67.4003 -173.411 -172.6513 -55.7306 63.458 68.4875 -174.5918 -55.4031 48.6166 -72.2229 171.8243 173.9573 53.1178 -62.8351 -68.1752 170.9853 55.0325 31.0485 -149.0133 -90.755 89.1832 150.0624 -29.9995 -116.8578 63.1362 0.2032 -179.8027 120.0064 -59.9995 56.624 -67.7868 177.0706 -62.963 172.6262 57.4836 -172.9376 62.6516 -52.4909 -55.0455 -174.2913 69.908 66.2733 -52.9725 -168.7732 -179.3019 61.4523 -54.3484 179.9379 1.4536 0.0001 -178.4842 -179.9271 -2.2229 0.0107 177.7149 -179.8785 -57.2458 62.2258 -59.7273 62.9054 -177.623 57.3778 -179.9895 -60.5178 -176.7762 62.3868 -55.642 60.3051 -60.5319 -178.5608 -54.5634 -175.4004 66.5707 -0.0058 -179.6849 178.5664 -1.1126 -0.0159 179.5202 -177.8368 1.6992 -31.2612 147.757 90.7624 -90.2193 -151.581 27.4372 -179.9441 0.0007 -0.27 179.6747 179.9549 0.0102 0.4262 -179.5185 -150.9475 28.9804 30.0023 -150.0698 179.9362 1.1805 0.0113 -178.7444 -179.9312 0.4002 -0.0064 -179.6749 -0.0097 -179.7464 178.8 -0.9367 -0.0001 -179.9135 179.6783 -0.2351 179.9776 0.0036 -0.2855 179.7405 -179.9727 0.0014 -0.0592 179.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 145704 LenC2= 21200 LenP2D= 63848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.50D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00154 0.00246 0.00374 0.00471 0.00558 0.00583 0.00689 0.00829 0.00927 0.00964 0.01066 0.01280 0.01572 0.01917 0.02006 0.02150 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02162 0.02169 0.02175 0.02179 0.02191 0.02202 0.02243 0.02260 0.02287 0.02345 0.02803 0.03155 0.03615 0.03894 0.03972 0.04017 0.04315 0.04391 0.04833 0.04937 0.05003 0.05169 0.05287 0.05535 0.05807 0.05849 0.05900 0.07043 0.07226 0.07364 0.07495 0.07595 0.07650 0.07903 0.08196 0.08300 0.08564 0.09084 0.09191 0.09412 0.09472 0.09583 0.09626 0.12057 0.12563 0.12792 0.12992 0.13735 0.15478 0.15616 0.15950 0.15960 0.15988 0.15999 0.16000 0.16001 0.16002 0.16006 0.16022 0.16045 0.16068 0.16161 0.16249 0.16804 0.18801 0.20433 0.21697 0.21914 0.22000 0.22036 0.22152 0.23047 0.23771 0.24052 0.24347 0.24886 0.24927 0.24995 0.25000 0.25014 0.25430 0.26028 0.26675 0.26877 0.27408 0.28162 0.28828 0.29253 0.29594 0.29695 0.30151 0.30255 0.30937 0.32812 0.33735 0.33820 0.33869 0.33908 0.33925 0.33940 0.33990 0.33994 0.34022 0.34029 0.34055 0.34158 0.34315 0.34362 0.34429 0.34439 0.34514 0.34675 0.35107 0.35146 0.35162 0.35258 0.35277 0.35307 0.35317 0.35335 0.35414 0.35734 0.35801 0.36096 0.36589 0.36896 0.37202 0.39193 0.42307 0.42571 0.42985 0.43373 0.45761 0.46357 0.46452 0.46489 0.46571 0.47132 0.47543 0.48884 0.49796 0.55040 0.61704 0.87560 0.91046 RFO step: Lambda=-1.33518438D-08. 1 2 3 0.00166008 0.00000149 0.00000000 0.00000087 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 3.45091 2.65738 2.41070 2.39308 2.80067 2.81430 2.80283 2.63445 2.78238 2.79124 2.94680 2.96554 2.92196 2.96592 2.91261 2.09041 2.08558 2.91291 2.09183 2.08551 2.12145 2.08585 2.09207 2.10627 2.67988 2.68680 2.91423 2.09499 2.12394 2.90906 2.08777 2.08791 2.67267 2.06745 2.66506 2.07228 2.89496 2.09805 2.10003 2.65664 2.06739 2.66155 2.06717 2.07395 2.09147 2.09449 2.09053 2.09328 2.07766 2.84457 2.68656 2.68864 2.66461 2.06742 2.65854 2.06854 2.65729 2.06650 2.66042 2.06666 1.92349 1.97526 1.94330 2.22174 2.06416 1.99471 1.85501 1.99255 1.94402 1.86291 1.89928 1.90576 1.95738 1.89483 1.95673 1.86011 1.91103 1.87952 1.99280 1.86811 1.90950 1.90473 1.89613 1.89015 1.92486 1.94674 1.90287 1.92252 1.89398 1.87127 1.95137 1.88435 1.94832 1.89411 1.90145 1.88218 2.14767 2.07416 2.05930 2.09221 2.10166 2.08931 1.97724 1.86767 1.94611 1.89956 1.90953 1.85899 1.94474 1.90415 1.94244 1.92146 1.89463 1.85433 2.11778 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0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00016 0.00017 0.00019 0.00034 0.00036 0.00038 -0.00012 -0.00005 -0.00011 -0.00027 -0.00021 -0.00027 0.00008 0.00012 0.00014 0.00021 0.00025 0.00027 0.00081 0.00107 -0.00008 0.00017 -0.00137 -0.00136 -0.00132 -0.00051 -0.00050 -0.00046 0.00061 0.00062 0.00059 -0.00017 -0.00016 -0.00019 -0.00010 -0.00006 -0.00003 -0.00014 -0.00010 -0.00007 -0.00011 -0.00007 -0.00003 0.00013 0.00013 0.00013 0.00018 0.00018 0.00018 0.00010 0.00011 0.00011 -0.00026 -0.00016 -0.00027 -0.00017 -0.00024 -0.00014 -0.00032 -0.00057 -0.00033 -0.00058 -0.00034 -0.00059 -0.00002 -0.00005 -0.00003 -0.00006 -0.00010 -0.00008 -0.00005 -0.00008 -0.00006 -0.00004 -0.00009 -0.00005 -0.00005 -0.00010 -0.00006 -0.00005 -0.00010 -0.00006 0.00005 0.00003 -0.00004 -0.00006 -0.00004 -0.00004 0.00005 0.00005 -0.00069 -0.00073 -0.00071 -0.00070 -0.00075 -0.00073 -0.00067 -0.00071 -0.00069 -0.00142 -0.00130 -0.00134 -0.00142 -0.00131 -0.00134 -0.00141 -0.00130 -0.00133 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 -0.00066 -0.00054 -0.00077 -0.00066 -0.00071 -0.00059 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00021 -0.00029 -0.00032 -0.00040 -0.00004 -0.00002 0.00004 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00004 3.45089 2.65735 2.41069 2.39306 2.80066 2.81434 2.80287 2.63445 2.78239 2.79123 2.94674 2.96550 2.92199 2.96596 2.91260 2.09040 2.08559 2.91290 2.09184 2.08551 2.12147 2.08587 2.09207 2.10630 2.67990 2.68679 2.91420 2.09500 2.12396 2.90910 2.08778 2.08791 2.67268 2.06746 2.66507 2.07228 2.89497 2.09804 2.10002 2.65665 2.06739 2.66156 2.06718 2.07395 2.09149 2.09449 2.09053 2.09330 2.07766 2.84460 2.68658 2.68864 2.66461 2.06743 2.65855 2.06854 2.65730 2.06651 2.66043 2.06666 1.92349 1.97520 1.94319 2.22171 2.06413 1.99471 1.85498 1.99260 1.94406 1.86293 1.89927 1.90569 1.95738 1.89485 1.95674 1.86013 1.91096 1.87952 1.99277 1.86811 1.90952 1.90474 1.89614 1.89014 1.92490 1.94675 1.90286 1.92250 1.89393 1.87129 1.95141 1.88436 1.94829 1.89414 1.90145 1.88214 2.14767 2.07417 2.05929 2.09218 2.10172 2.08928 1.97731 1.86766 1.94602 1.89949 1.90959 1.85902 1.94467 1.90421 1.94245 1.92143 1.89469 1.85431 2.11779 2.10349 2.06191 2.12136 2.08518 2.07665 1.97797 1.92572 1.92334 1.89699 1.89211 1.84239 2.07489 2.10613 2.10217 2.07205 2.10848 2.10265 1.94904 1.90123 1.94512 1.87508 1.90765 1.88322 1.91729 1.93317 1.89746 1.89578 1.91980 1.90034 2.08153 2.08068 2.12097 2.11300 2.09712 2.07306 2.14070 2.06412 2.07836 2.10836 2.10169 2.07314 2.11201 2.05898 2.11219 2.06094 2.12835 2.09390 2.05883 2.12941 2.09494 2.06708 2.06823 2.14787 -1.06668 1.07550 3.13867 3.02787 -1.11313 0.95004 0.99647 3.07880 -1.13863 -3.08001 -0.99767 1.06809 -1.19116 2.99854 0.97217 2.91403 0.82054 -1.20583 -2.99163 0.15460 0.06720 -3.06977 0.23949 2.30768 -1.89964 -2.82213 -0.75394 1.32192 2.27235 -1.91653 0.17079 -0.94147 1.15284 -3.04303 -0.94446 1.10624 -3.10269 -2.99317 -0.94247 1.13178 1.12167 -3.11082 -1.03656 0.88104 -1.22881 3.01000 3.01424 0.90439 -1.13998 -1.21440 2.95894 0.91457 0.26840 -2.94348 -1.77573 1.29557 2.45714 -0.75475 -2.09791 1.03902 -0.05857 3.07837 1.96869 -1.17756 1.07880 -1.07752 -3.12112 -0.99250 3.13436 1.09076 -3.02074 1.10613 -0.93747 -0.93613 -3.01267 1.22553 1.15325 -0.92330 -2.96827 -3.07242 1.13422 -0.91076 3.07804 -0.06552 0.00617 -3.13738 -3.08345 0.05927 -0.00857 3.13415 -3.04308 -0.91796 1.12264 -0.96784 1.15728 -3.08530 1.05701 -3.10105 -1.06045 -3.07240 1.07902 -0.94871 1.09568 -1.03609 -3.06382 -0.92735 -3.05912 1.19634 -0.00175 -3.14091 -3.14143 0.00260 0.00644 -3.13901 -3.13627 0.00146 0.02417 -3.12114 2.17186 -0.97345 -2.11690 1.02098 3.14079 -0.00054 -0.00324 3.13862 3.14009 -0.00176 0.00234 -3.13951 3.11965 -0.01856 -0.01826 3.12672 -3.13738 0.00234 0.00080 3.14052 3.13861 -0.00287 0.00028 -3.14120 -0.00114 3.14047 -3.14089 0.00073 -0.00096 3.14083 3.14052 -0.00088 -3.14155 0.00044 0.00002 -3.14118 -3.14059 0.00060 0.00081 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.011639 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.721300e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 24 25 25 26 26 27 27 28 28 29 29 23 30 13 24 10 11 14 13 21 22 8 9 12 13 10 31 32 11 33 34 35 36 37 38 16 17 15 39 40 18 41 42 19 43 20 44 24 45 46 23 47 23 48 49 50 51 52 53 54 25 26 27 28 55 29 56 30 57 30 58 1.8261 1.4062 1.2757 1.2664 1.482 1.4893 1.4832 1.3941 1.4724 1.4771 1.5594 1.5693 1.5462 1.5695 1.5413 1.1062 1.1036 1.5414 1.1069 1.1036 1.1226 1.1038 1.1071 1.1146 1.4181 1.4218 1.5421 1.1086 1.1239 1.5394 1.1048 1.1049 1.4143 1.0941 1.4103 1.0966 1.5319 1.1102 1.1113 1.4058 1.094 1.4084 1.0939 1.0975 1.1068 1.1084 1.1063 1.1077 1.0994 1.5053 1.4217 1.4228 1.41 1.094 1.4068 1.0946 1.4062 1.0935 1.4078 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 13 13 21 8 8 8 9 9 12 7 7 7 10 10 31 7 7 7 11 11 33 5 5 5 8 8 35 5 5 5 9 9 37 7 7 16 3 3 6 5 5 5 15 15 39 14 14 14 18 18 41 12 12 19 12 12 20 15 15 15 24 24 45 16 16 23 17 17 23 6 6 6 49 49 50 6 6 6 52 52 53 1 1 19 4 4 18 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 11 14 14 21 22 22 9 12 13 12 13 13 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 16 17 17 6 7 7 15 39 40 39 40 40 18 41 42 41 42 42 19 43 43 20 44 44 24 45 46 45 46 46 23 47 47 23 48 48 49 50 51 50 51 51 52 53 54 53 54 54 19 20 20 18 25 25 26 27 27 28 55 55 29 56 56 30 57 57 30 58 58 28 29 29 110.2079 113.1742 111.3427 127.2961 118.2678 114.2885 106.2841 114.165 111.3842 106.7368 108.8208 109.1922 112.1493 108.5655 112.1122 106.5765 109.4939 107.6883 114.179 107.0345 109.4064 109.1327 108.6401 108.2976 110.2862 111.5401 109.0263 110.1524 108.5172 107.216 111.8055 107.9652 111.6304 108.5245 108.9451 107.8411 123.0522 118.8404 117.9893 119.8747 120.4163 119.7086 113.2877 107.0096 111.5039 108.8365 109.4082 106.5124 111.4257 109.0996 111.2934 110.0918 108.5546 106.2452 121.3396 120.5209 118.1394 121.5448 119.4727 118.9825 113.3313 110.3382 110.1983 108.6921 108.4061 105.5588 118.882 120.6729 120.4449 118.7189 120.8076 120.4732 111.6738 108.93 111.4482 107.4338 109.3011 107.8991 109.854 110.7594 108.7165 108.6208 109.9947 108.884 119.2623 119.2139 121.5238 121.0662 120.1552 118.7783 122.6533 118.2648 119.0816 120.7994 120.4195 118.781 121.0094 117.9692 121.0214 118.0833 121.9459 119.9707 117.9615 122.0067 120.0318 118.4345 118.5007 123.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 9 9 13 13 8 8 9 9 12 12 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 17 17 7 7 16 16 5 5 5 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 12 12 43 43 12 12 44 44 15 15 45 45 46 46 16 16 47 47 17 17 48 48 4 4 18 18 24 24 27 27 24 24 26 26 25 25 55 55 25 25 56 56 26 26 57 57 27 27 58 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 35 36 8 35 36 9 37 38 9 37 38 15 39 40 15 39 40 3 7 3 7 49 50 51 49 50 51 52 53 54 52 53 54 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 16 17 16 17 16 17 3 6 3 6 3 6 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 19 43 19 43 20 44 20 44 18 41 42 18 41 42 18 41 42 24 45 46 24 45 46 24 45 46 23 47 23 47 23 48 23 48 4 25 4 25 4 25 1 20 1 20 1 19 1 19 26 27 26 27 28 55 28 55 29 56 29 56 30 57 30 57 30 58 30 58 2 29 2 29 2 28 2 -61.1255 61.6115 179.8212 173.4648 -63.7983 54.4114 57.0999 176.405 -65.2319 -176.4557 -57.1507 61.2124 -68.2529 171.7964 55.6933 166.9498 46.9991 -69.104 -171.4543 8.7968 3.8546 -175.8944 13.8005 132.2985 -108.7658 -161.6669 -43.1689 75.7668 130.1607 -109.8444 9.7513 -53.9325 66.0624 -174.3419 -54.1075 63.3865 -177.7693 -171.4877 -53.9938 64.8504 64.2733 -178.2328 -59.3886 50.4723 -70.4132 172.4528 172.6931 51.8076 -65.3264 -69.586 169.5285 52.3946 15.3931 -168.6396 -101.7266 74.2407 140.7972 -43.2355 -120.1834 59.5642 -3.3368 176.4108 112.8172 -67.4352 61.8118 -61.7344 -178.8253 -56.8626 179.5912 62.5003 -173.0727 63.381 -53.7099 -53.6341 -172.6084 70.221 66.0789 -52.8955 -170.066 -176.0342 64.9914 -52.1791 176.3556 -3.7555 0.356 -179.7552 -176.6666 3.3984 -0.4941 179.5708 -174.3163 -52.5532 64.3636 -55.4131 66.35 -176.7333 60.6007 -177.6362 -60.7195 -175.9544 61.898 -54.2808 62.8595 -59.2881 -175.4669 -53.0522 -175.1999 68.6214 -0.1008 -179.962 -179.9922 0.1466 0.3707 -179.8489 -179.6939 0.0864 1.4226 -178.7968 124.4824 -55.737 -121.2489 58.5317 179.9546 -0.0319 -0.1839 179.8297 179.913 -0.1005 0.1319 -179.8816 178.7546 -1.047 -1.028 179.1705 -179.7565 0.1352 0.0435 179.9352 179.8262 -0.1677 0.0174 -179.9765 -0.064 179.9368 -179.9575 0.0433 -0.0543 179.9573 179.9394 -0.0489 -179.9977 0.0257 0.0015 -179.9751 -179.9436 0.033 0.0449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.7204031999997 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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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.2936 -2.3810 1.2453 2.7030 -205.3417 -189.7003 -176.3054 2.7178 -13.2865 -8.0242 -14.8926 0.7489 14.1437 2.7178 -13.2865 -8.0242 213.7415 -50.7504 -11.9841 4.4887 -75.8301 -50.4830 129.3418 1.3554 10.5210 9.7745 -33890.4718 -2245.7320 -1545.5905 1076.8411 316.0189 175.5190 -67.5385 309.3585 -44.7967 -5656.9967 -5039.0100 -665.7739 27.8006 -68.1608 42.1083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.7204031999997 AuxInfo=1/0/N:21,22,15,18,26,27,16,17,19,20,28,29,8,9,14,10,11,25,12,23,30,24,13,7,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1,30.1/rA:58ClFO1O1NNCCCCCC3C3CCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s7;s3s6s7;s5;s14;s12;s12;s15;s16;s17;s6;s6;s1s19s20;s4s18;s24;s25;s25;s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3619377 0.0355713 0.0342154 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= 323 326 326 326 327 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 145704 LenC2= 20592 LenP2D= 61962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.27D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 317 319 320 321 321 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1748.82367104426 -1748.31735154453 0.506319499727 -1746.70998797527 1.607363569259 -1749.17762312305 -2.467635147779 -1749.37106216385 -0.193439040796 -1749.38709483962 -0.016032675771 -1749.39729855483 -0.010203715210 -1749.39771336274 -0.000414807906 -1749.39781432293 -0.000100960191 -1749.39783431998 -0.000019997049 -1749.39785099965 -0.000016679672 -1749.39785983447 -0.000008834818 -1749.39786210854 -0.000002274077 -1749.39773196319 0.000130145358 -1749.39773254645 -0.000000583263 -1749.39773241004 0.000000136408 -1749.39773266232 -0.000000252276 -1749.39773267410 -0.000000011785 -1749.39773267499 -0.000000000892 -1749.39773267519 -0.000000000196 -1749.39773267509 0.000000000104 -1749.39773268 21 1.743782395582e+03 -9.896760635248e+03 3.505421321312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2231240295. IVT= 421250 IEndB= 421250 NGot= 4160749568 MDV= 1953822654 LenX= 1953822654 LenY= 1953689717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66430 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15525407e-01 -9.36771860e-01 4.89928644e-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 17 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.043572453 0.013166081 0.011889670 0.041830131 -0.023258829 0.004370767 0.008143051 -0.041121751 -0.038439214 -0.017305090 0.040017650 0.031896465 0.003866289 0.007095250 0.003444224 0.005003346 0.023910804 -0.016182766 -0.002874727 0.006319507 0.011310109 0.011329763 0.015972995 -0.007041804 0.000052614 0.001947221 -0.002837757 -0.015172502 0.007640211 0.004126156 -0.007177389 0.007321401 -0.005721454 0.032097915 -0.000524724 -0.007243133 -0.006737296 0.006214139 0.031102332 0.006738409 0.012599658 0.008953265 0.012252100 0.004849235 -0.000417951 -0.007774260 0.010245184 0.001345599 -0.012136302 -0.000825129 -0.006536841 -0.001622987 -0.002959081 -0.000265770 -0.001472129 0.011282179 0.006244194 -0.008560351 -0.007642255 -0.004452523 -0.006140725 -0.031369795 0.022339574 0.000504331 0.004002452 -0.002037426 0.027230466 -0.008502719 -0.006409900 0.007563684 -0.025955150 -0.020051057 -0.040784866 0.017235554 -0.010382230 0.018027679 -0.015206082 -0.015529189 0.017314661 -0.003630225 0.021141009 0.008967011 -0.007343943 -0.015974528 0.007392462 -0.000633797 0.016754855 -0.037212572 0.020417699 -0.004342559 -0.001468252 0.006977558 -0.002566320 -0.006827163 -0.007413953 0.004791523 0.000141446 0.005359863 0.003940389 -0.002593185 -0.005352691 -0.000600969 0.002757057 -0.015254955 -0.001002118 0.007496783 0.002601641 -0.000068130 0.003354672 0.005186646 -0.004724692 -0.002514368 -0.012371644 -0.000217206 -0.001004410 0.003108366 -0.006623296 0.003797698 -0.015185143 -0.002870490 -0.002676633 0.003744278 0.001053478 -0.004922576 -0.002658638 0.005261624 0.007425792 0.001333356 0.000932042 0.004750399 -0.005029625 -0.002252058 0.002334921 0.002782997 -0.009368059 0.003840735 -0.005389740 -0.004724726 -0.003182467 0.004539196 0.002773994 -0.005766234 -0.001587055 -0.000525713 -0.000237682 0.006416179 -0.012213080 -0.007710619 -0.002291597 0.005479814 0.005023755 -0.000238143 0.009970507 0.004108290 -0.006347092 0.006495835 -0.007053688 -0.006277677 0.003335330 0.001873359 0.001714925 -0.005862821 -0.004474548 0.000728286 -0.003617772 -0.004936041 0.004365507 0.001272171 0.004517917 -0.003105732 -0.004019499 0.004174780 -0.001618853 0.004898124 0.043572453 0.012686666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1749.44775374848 -1749.44779565157 -0.000041903092 -1749.44799513824 -0.000199486672 -1749.44799567386 -0.000000535620 -1749.44799546167 0.000000212189 -1749.44799580149 -0.000000339822 -1749.44799581780 -0.000000016302 -1749.44799581980 -0.000000002005 -1749.44799582013 -0.000000000333 -1749.44799582009 0.000000000040 -1749.44799582 10 1.741699637755e+03 -9.741497792888e+03 3.429120721722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2231240295. IVT= 421250 IEndB= 421250 NGot= 4160749568 MDV= 1953822654 LenX= 1953822654 LenY= 1953689717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66430 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703603 -24.288447 -18.760218 -18.729131 -14.038711 -13.983168 -10.010320 -9.998064 -9.996776 -9.970174 -9.939602 -9.936298 -9.936155 -9.935354 -9.934630 -9.934380 -9.932268 -9.930139 -9.925174 -9.924776 -9.924358 -9.920984 -9.918181 -9.917338 -9.916949 -9.914527 -9.905791 -9.902466 -9.893143 -9.891699 -9.182619 -7.008332 -6.994681 -6.994343 -1.117487 -0.955396 -0.944644 -0.853177 -0.838794 -0.813361 -0.808259 -0.774212 -0.740318 -0.726614 -0.708239 -0.705774 -0.694731 -0.681154 -0.670037 -0.661210 -0.646219 -0.632052 -0.592785 -0.584438 -0.579217 -0.569375 -0.557299 -0.538926 -0.531265 -0.511531 -0.507182 -0.490836 -0.485661 -0.474384 -0.455890 -0.445806 -0.439126 -0.433235 -0.430753 -0.427756 -0.424874 -0.421022 -0.418438 -0.407587 -0.405557 -0.404930 -0.402435 -0.398883 -0.391553 -0.383850 -0.381594 -0.377220 -0.371325 -0.365604 -0.363339 -0.362010 -0.353013 -0.349675 -0.346224 -0.343172 -0.339994 -0.336893 -0.328269 -0.326691 -0.325075 -0.318635 -0.315509 -0.313694 -0.308957 -0.301824 -0.298997 -0.291913 -0.287424 -0.276556 -0.270308 -0.269289 -0.256464 -0.243184 -0.240445 -0.221415 -0.210120 -0.206447 -0.199167 -0.159913 -0.103162 -0.065479 -0.055640 -0.051729 -0.027075 -0.016496 -0.015508 0.035921 0.064406 0.069744 0.073313 0.077950 0.080553 0.088018 0.088348 0.091494 0.096996 0.097482 0.106986 0.108400 0.115164 0.119788 0.125911 0.126976 0.130912 0.132777 0.138646 0.140329 0.141147 0.143909 0.147595 0.151392 0.152322 0.155504 0.159198 0.161816 0.163859 0.170464 0.173544 0.175883 0.180191 0.182354 0.188176 0.189551 0.196597 0.200070 0.201177 0.207065 0.208057 0.214869 0.215161 0.219421 0.225115 0.233373 0.240132 0.243227 0.250500 0.252484 0.253182 0.258158 0.262127 0.269563 0.275036 0.277148 0.285478 0.285941 0.287896 0.290441 0.295793 0.301477 0.307440 0.307916 0.311912 0.314010 0.323324 0.326370 0.326515 0.329107 0.341152 0.342679 0.343125 0.347269 0.349996 0.352515 0.360649 0.362693 0.367869 0.369876 0.372964 0.376571 0.380296 0.385668 0.386360 0.392515 0.399692 0.403578 0.405164 0.408281 0.410109 0.417355 0.426717 0.430983 0.434938 0.441505 0.446457 0.457906 0.462855 0.465465 0.467655 0.474350 0.476290 0.483093 0.495610 0.498362 0.503188 0.511462 0.511979 0.513669 0.518820 0.530134 0.537859 0.555482 0.557803 0.572078 0.591396 0.593076 0.594396 0.604550 0.607554 0.608927 0.619945 0.622351 0.628991 0.642979 0.648416 0.667429 0.685970 0.693274 0.696423 0.705709 0.722208 0.725991 0.754869 0.772439 0.783974 0.792349 0.802164 0.815384 0.818096 0.825670 0.843596 0.853655 0.862129 0.876477 0.881409 0.883171 0.885797 0.896135 0.909913 0.916407 0.922171 0.927273 0.929621 0.937584 0.949794 0.952683 0.960167 0.961120 0.967806 0.979564 0.991641 0.999887 1.001132 1.017908 1.027449 1.031312 1.044292 1.048288 1.060510 1.075102 1.082971 1.094417 1.096359 1.107297 1.114165 1.128347 1.128800 1.138094 1.155025 1.166861 1.184409 1.186464 1.194677 1.207726 1.218707 1.221427 1.245647 1.262837 1.270784 1.276346 1.300342 1.302965 1.334643 1.340426 1.374098 1.410886 1.429204 1.450637 1.481850 1.494672 1.535445 1.562937 1.627357 1.659977 1.797479 1.913416 5.874716 5.906256 5.910310 8.807303 22.281339 22.314512 22.459036 22.491559 22.525463 22.536137 22.541886 22.549172 22.556521 22.565002 22.581430 22.584256 22.609431 22.632067 22.647823 22.667947 22.671172 22.674117 22.688583 22.695639 22.716664 22.744902 22.752657 22.778821 31.526966 31.570697 41.536742 41.599934 52.974505 217.708888 137.016898 37.167834 29.117067 29.116997 22.046671 22.048803 15.957578 15.957022 15.955860 15.956437 15.954470 15.957163 15.954162 15.953509 15.957612 15.954224 15.954573 15.954443 15.954444 15.957177 15.954412 15.954144 15.953970 15.958132 15.957268 15.955565 15.957419 15.955707 15.956900 15.956120 21.398091 20.479137 20.497497 20.497530 3.669761 2.615920 2.397154 2.095547 1.679892 1.827133 1.571574 2.042743 1.729549 1.630125 1.646924 1.679476 1.594806 1.494587 1.754273 1.500899 1.707935 1.632984 1.733657 1.546939 1.394278 1.659433 1.478776 1.537598 1.451002 1.358873 1.313508 2.203218 1.452995 1.213873 1.452218 1.334830 1.434088 1.047833 1.289122 1.355136 1.414425 1.340584 1.405948 1.742153 1.217821 1.588570 1.315406 1.295370 1.210360 1.400520 1.645166 1.185570 1.334524 1.269942 1.508865 1.543053 1.477355 1.554279 1.988918 1.556248 1.479779 1.368821 1.564479 1.437906 1.441541 1.888531 1.637203 1.667946 1.500910 1.451705 1.249177 1.576512 1.239159 1.663644 1.711240 2.131364 1.151764 1.148486 1.715544 1.729872 2.340445 1.937532 2.281060 1.686628 1.856256 1.397250 1.387294 1.588696 2.119560 1.868395 2.639592 2.411135 1.206466 1.277313 1.408513 1.504974 1.332842 1.353963 1.832689 1.399097 1.229580 1.309257 1.269195 1.323413 1.321221 1.490757 1.372888 1.227224 1.249881 1.345001 1.255142 1.215506 1.204995 1.332641 1.161494 1.217937 1.337124 1.345263 1.314806 1.201526 1.284396 1.232374 1.524270 1.386606 1.443884 1.342457 1.188491 1.368105 1.213855 1.385433 1.361459 1.472218 1.393052 1.529768 1.495671 1.309051 1.515424 1.518050 1.703243 1.412618 1.535347 1.590968 1.417797 1.787588 1.494413 1.692201 1.633915 1.546045 1.602939 1.377828 1.706779 1.458312 1.560548 1.622173 1.623810 1.325990 1.576685 1.561815 2.214249 1.490289 1.808030 1.607333 1.684585 1.913800 1.764751 1.694562 1.449649 1.680984 1.859738 1.772469 2.073245 1.727692 1.911908 2.001291 1.772804 1.902959 1.885648 1.957309 1.848292 2.166746 2.273208 2.077680 1.765148 1.731746 2.357308 1.873269 2.115004 2.886528 2.153535 1.923513 2.291671 2.054774 1.899701 1.646240 1.833568 2.290160 2.542166 2.098348 2.193595 2.414193 2.587509 2.461185 2.013067 2.388628 2.127472 2.107035 2.171538 2.097767 3.168507 1.987309 2.378493 2.314735 2.445324 2.763282 2.485753 2.614043 2.477394 2.497005 2.267522 2.382465 2.262779 2.302846 2.802880 2.580544 2.412308 2.353556 2.583092 2.455068 2.601685 2.484082 2.359241 2.561377 2.400888 2.604489 2.583142 2.785280 2.915001 2.772934 2.925849 3.230538 2.784673 2.672335 2.721473 2.949524 2.859144 2.785590 2.947310 2.919412 2.935325 2.894605 2.962039 2.754217 2.908195 2.922898 2.947523 3.013988 2.934901 2.818572 2.782615 3.045680 2.931590 2.960634 2.770692 3.008859 2.821938 2.898864 3.197069 2.659512 2.920231 2.759613 2.649568 2.955324 2.964403 2.775630 2.872844 2.717086 2.699907 2.696648 2.676796 2.707657 2.872996 2.749065 2.750442 2.855669 2.743214 2.821064 2.883721 3.014231 2.877253 2.912804 2.910963 3.162955 3.004932 3.152628 3.817389 3.241439 3.939404 5.149978 5.219153 6.416819 16.519363 16.515272 16.580703 34.860231 57.407741 57.405412 57.410744 57.405673 57.397677 57.404996 57.406764 57.400517 57.401673 57.406381 57.402550 57.404406 57.407306 57.402203 57.403652 57.394747 57.390134 57.385267 57.381836 57.397429 57.391240 57.400635 57.380977 57.384079 80.071450 80.072071 105.844697 105.841025 135.435121 561.920529 1.741699637755D+03 PT18478S Thu Jun 8 22:10:54 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74381 1.22405 0.97429 1.00994 1.08689 0.92184 1.78603 1.80166 1.80140 0.22807 0.22717 0.22751 0.71750 0.91242 0.90556 0.58182 0.92034 0.93488 1.13093 0.86135 1.02505 0.90591 1.18368 1.33004 1.43012 0.35691 0.45260 0.48641 1.13242 0.85925 0.96545 0.84855 1.04030 1.27760 1.09759 0.36750 0.38395 0.26550 1.13247 0.85920 0.97357 0.85717 1.28218 1.03418 1.07622 0.41143 0.25711 0.30490 1.15937 0.83081 0.83301 0.75202 0.91386 1.20582 0.90945 0.04723 0.35438 0.01515 1.15915 0.83110 0.81595 0.69107 1.17459 0.94627 0.96787 0.42261 0.04900 0.06761 1.17426 0.81374 0.71921 0.58937 0.86554 0.86810 0.88796 -0.04502 0.00928 -0.01365 1.17421 0.81402 0.71663 0.69241 0.86139 0.92791 0.90274 0.08237 0.19538 0.18974 1.17426 0.81403 0.72232 0.66813 0.88624 0.92178 0.86504 0.12804 0.18487 0.13254 1.17425 0.81410 0.72747 0.64471 0.90246 0.91553 0.84661 0.10547 0.19038 0.07807 1.17426 0.81413 0.73024 0.63690 0.84725 0.94717 0.86687 0.05957 0.23486 0.12901 1.17435 0.81376 0.75137 0.41409 0.90768 0.89004 0.80876 -0.18118 -0.14273 0.10729 1.17447 0.81382 0.78457 0.26457 0.75021 0.92132 0.83762 0.19116 0.12344 0.02761 1.17429 0.81413 0.73336 0.61088 0.81102 0.93375 0.91063 0.01830 0.20439 0.14207 1.17423 0.81416 0.72303 0.62564 0.84543 0.93891 0.90043 0.05461 0.20644 0.13182 1.17430 0.81396 0.74853 0.53766 0.93717 0.89954 0.81415 0.12079 0.15231 0.20833 1.17431 0.81394 0.75109 0.54420 0.92311 0.90639 0.81852 -0.01237 0.21124 0.23788 1.17420 0.81410 0.72337 0.64802 0.88077 0.92533 0.89949 0.10114 0.20087 0.15798 1.17434 0.81400 0.75021 0.52883 0.91549 0.90090 0.81819 -0.05716 0.16573 0.21775 1.17434 0.81400 0.75045 0.52906 0.94833 0.87850 0.80840 0.12767 0.03943 0.15581 1.17419 0.81426 0.73345 0.70191 0.94336 0.96133 0.81206 0.23311 0.20983 0.11153 1.17421 0.81433 0.73480 0.69209 0.95600 0.77289 0.98205 0.20019 0.07842 0.21774 1.17435 0.81396 0.75047 0.63401 0.81931 0.92289 0.86389 -0.05531 0.08519 0.19038 1.17458 0.81371 0.79138 0.35058 0.89369 0.79061 0.79903 0.07743 0.09266 0.13520 1.17427 0.81382 0.75716 0.40737 0.89210 0.83308 0.93087 -0.01480 0.11196 -0.25518 1.17433 0.81397 0.75356 0.53746 0.89488 0.79841 0.95010 0.07002 0.17642 0.15595 1.17435 0.81396 0.75495 0.53708 0.88245 0.80104 0.95124 0.10790 0.18832 0.14262 1.17431 0.81408 0.74857 0.53954 0.89998 0.82929 0.92107 0.12755 0.22921 0.12831 1.17431 0.81410 0.75016 0.53984 0.89768 0.82068 0.93034 0.11006 0.19528 0.15082 1.17443 0.81398 0.78428 0.26060 0.73698 0.81151 0.97858 0.05817 0.12814 -0.07014 0.51822 0.26123 0.52594 0.22805 0.51589 0.26409 0.51367 0.26015 0.52084 0.27464 0.52389 0.25845 0.52118 0.26979 0.51742 0.22736 0.52044 0.26290 0.52076 0.30250 0.51285 0.23827 0.52171 0.26345 0.52118 0.23114 0.51925 0.20433 0.51239 0.25247 0.51571 0.25656 0.51674 0.23112 0.51656 0.22980 0.51822 0.18856 0.51570 0.24732 0.51691 0.25360 0.51646 0.26006 0.51603 0.25935 0.50756 0.21653 0.52022 0.21802 0.51390 0.20635 0.51475 0.22584 0.51438 0.22463 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 Cl F O O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.005195 -0.162995 -0.238113 -0.188426 -0.021121 -0.125211 0.131201 -0.556795 -0.497248 -0.399053 -0.440264 0.456566 0.111211 -0.352810 -0.414700 -0.406756 -0.368310 -0.525274 -0.228280 -0.225987 -0.695033 -0.622716 -0.199141 0.081136 0.349361 -0.325118 -0.353907 -0.411894 -0.383277 0.323472 0.220549 0.246010 0.220016 0.226182 0.204526 0.217654 0.209028 0.255220 0.216658 0.176743 0.248876 0.214843 0.247683 0.276418 0.235139 0.227736 0.252139 0.253641 0.293224 0.236981 0.229489 0.223486 0.224613 0.275906 0.261759 0.279755 0.259413 0.260988 0.00000 -13.98317 -10.01032 -9.99806 -9.99678 -9.97017 -9.93960 -9.93630 -9.93615 -9.93535 -9.93463 -9.93438 -9.93227 -9.93014 -9.92517 -9.92478 -9.92436 -9.92098 -9.91818 -9.91734 -9.91695 -9.91453 -9.90579 -9.90247 -9.89314 -9.89170 -9.18262 -7.00833 -6.99468 -6.99434 -1.11749 -0.95540 -0.94464 -0.85318 -0.83879 -0.81336 -0.80826 -0.77421 -0.74032 -0.72661 -0.70824 -0.70577 -0.69473 -0.68115 -0.67004 -0.66121 -0.64622 -0.63205 -0.59278 -0.58444 -0.57922 -0.56938 -0.55730 -0.53893 -0.53127 -0.51153 -0.50718 -0.49084 -0.48566 -0.47438 -0.45589 -0.44581 -0.43913 -0.43324 -0.43075 -0.42776 -0.42487 -0.42102 -0.41844 -0.40759 -0.40556 -0.40493 -0.40244 -0.39888 -0.39155 -0.38385 -0.38159 -0.37722 -0.37132 -0.36560 -0.36334 -0.36201 -0.35301 -0.34967 -0.34622 -0.34317 -0.33999 -0.33689 -0.32827 -0.32669 -0.32508 -0.31864 -0.31551 -0.31369 -0.30896 -0.30182 -0.29900 -0.29191 -0.28742 -0.27656 -0.27031 -0.26929 -0.25646 -0.24318 -0.24044 -0.22142 -0.21012 -0.20645 -0.19917 -0.15991 -0.10316 -0.06548 -0.05564 -0.05173 -0.02707 -0.01650 -0.01551 0.03592 0.06441 0.06974 0.07331 0.07795 0.08055 0.08802 0.08835 0.09149 0.09700 0.09748 0.10699 0.10840 0.11516 0.11979 0.12591 0.12698 0.13091 0.13278 0.13865 0.14033 0.14115 0.14391 0.14759 0.15139 0.15232 0.15550 0.15920 0.16182 0.16386 0.17046 0.17354 0.17588 0.18019 0.18235 0.18818 0.18955 0.19660 0.20007 0.20118 0.20707 0.20806 0.21487 0.21516 0.21942 0.22511 0.23337 0.24013 0.24323 0.25050 0.25248 0.25318 0.25816 0.26213 0.26956 0.27504 0.27715 0.28548 0.28594 0.28790 0.29044 0.29579 0.30148 0.30744 0.30792 0.31191 0.31401 0.32332 0.32637 0.32652 0.32911 0.34115 0.34268 0.34312 0.34727 0.35000 0.35252 0.36065 0.36269 0.36787 0.36988 0.37296 0.37657 0.38030 0.38567 0.38636 0.39252 0.39969 0.40358 0.40516 0.40828 0.41011 0.41735 0.42672 0.43098 0.43494 0.44150 0.44646 0.45791 0.46286 0.46547 0.46766 0.47435 0.47629 0.48309 0.49561 0.49836 0.50319 0.51146 0.51198 0.51367 0.51882 0.53013 0.53786 0.55548 0.55780 0.57208 0.59140 0.59308 0.59440 0.60455 0.60755 0.60893 0.61994 0.62235 0.62899 0.64298 0.64842 0.66743 0.68597 0.69327 0.69642 0.70571 0.72221 0.72599 0.75487 0.77244 0.78397 0.79235 0.80216 0.81538 0.81810 0.82567 0.84360 0.85366 0.86213 0.87648 0.88141 0.88317 0.88580 0.89613 0.90991 0.91641 0.92217 0.92727 0.92962 0.93758 0.94979 0.95268 0.96017 0.96112 0.96781 0.97956 0.99164 0.99989 1.00113 1.01791 1.02745 1.03131 1.04429 1.04829 1.06051 1.07510 1.08297 1.09442 1.09636 1.10730 1.11416 1.12835 1.12880 1.13809 1.15503 1.16686 1.18441 1.18646 1.19468 1.20773 1.21871 1.22143 1.24565 1.26284 1.27078 1.27635 1.30034 1.30297 1.33464 1.34043 1.37410 1.41089 1.42920 1.45064 1.48185 1.49467 1.53544 1.56294 1.62736 1.65998 1.79748 1.91342 5.87472 5.90626 5.91031 8.80730 22.28134 22.31451 22.45904 22.49156 22.52546 22.53614 22.54189 22.54917 22.55652 22.56500 22.58143 22.58426 22.60943 22.63207 22.64782 22.66795 22.67117 22.67412 22.68858 22.69564 22.71666 22.74490 22.75266 22.77882 31.52697 31.57070 41.53674 41.59993 52.97451 217.70889 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 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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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08733 0.92781 1.78616 1.79862 1.80279 0.22865 0.22786 0.22763 0.71159 0.86821 0.92030 0.65003 0.89356 0.97667 1.13099 0.86132 1.02664 0.91641 1.10880 1.39627 1.41037 0.34820 0.50257 0.49483 1.13249 0.85919 0.96717 0.87178 1.06348 1.24636 1.07373 0.39572 0.39143 0.28697 1.13254 0.85915 0.97635 0.86907 1.32885 0.97988 1.05522 0.43442 0.32608 0.25512 1.15942 0.83081 0.83182 0.76662 0.89531 1.20747 0.90208 0.05021 0.37959 0.03517 1.15920 0.83106 0.81820 0.70537 1.14528 0.94707 0.97827 0.39006 0.07491 0.09093 1.17435 0.81377 0.71589 0.62269 0.85875 0.83744 0.88711 -0.02522 0.01303 -0.00582 1.17425 0.81406 0.71806 0.69178 0.86159 0.92077 0.88878 0.07409 0.17544 0.17788 1.17430 0.81404 0.72274 0.66830 0.87824 0.91310 0.86457 0.09698 0.19012 0.13388 1.17431 0.81413 0.72615 0.66645 0.88887 0.90246 0.84575 0.09062 0.18086 0.10192 1.17432 0.81415 0.72880 0.65065 0.84670 0.94360 0.84396 0.07281 0.23327 0.12035 1.17441 0.81381 0.74975 0.44915 0.88996 0.85049 0.83444 -0.14613 -0.04724 -0.00339 1.17457 0.81390 0.78324 0.31781 0.74208 0.89877 0.82162 0.17701 0.08655 0.01604 1.17435 0.81416 0.73064 0.62982 0.80143 0.91224 0.91143 0.01408 0.18986 0.14129 1.17426 0.81418 0.72224 0.62962 0.83964 0.92499 0.90450 0.05601 0.20564 0.13700 1.17436 0.81399 0.74802 0.56923 0.91629 0.85802 0.84633 0.12460 0.12717 0.22429 1.17437 0.81399 0.75130 0.56160 0.90146 0.87529 0.84190 0.01329 0.20658 0.22278 1.17424 0.81412 0.72158 0.66305 0.87670 0.91031 0.89746 0.10420 0.18769 0.17567 1.17437 0.81405 0.75060 0.54291 0.89373 0.87985 0.84433 -0.02688 0.19733 0.16197 1.17437 0.81405 0.75093 0.54804 0.93156 0.84799 0.83906 0.13571 0.04910 0.14708 1.17424 0.81436 0.73207 0.71944 0.92577 0.95441 0.81186 0.20613 0.20647 0.11112 1.17425 0.81435 0.73257 0.70305 0.95109 0.75773 0.97953 0.22055 0.07823 0.21410 1.17451 0.81397 0.74916 0.66356 0.78028 0.86381 0.88733 -0.02364 0.08147 0.12921 1.17465 0.81373 0.79010 0.36714 0.92656 0.70163 0.82215 0.03905 0.16005 0.09074 1.17436 0.81386 0.75172 0.48056 0.90366 0.81782 0.88447 -0.08607 0.11775 -0.15545 1.17439 0.81399 0.75346 0.57079 0.92869 0.78710 0.89065 0.05589 0.20470 0.12919 1.17441 0.81400 0.75637 0.55670 0.91406 0.77854 0.90725 0.03889 0.20119 0.17806 1.17433 0.81411 0.74872 0.55170 0.91419 0.81902 0.90100 0.06644 0.22652 0.17258 1.17434 0.81411 0.74977 0.55747 0.93972 0.81046 0.88247 0.10442 0.21274 0.12718 1.17457 0.81394 0.78588 0.32530 0.68863 0.85234 0.93147 0.01044 0.12252 -0.03804 0.51229 0.27695 0.51807 0.26254 0.51257 0.27072 0.51194 0.26152 0.51061 0.29746 0.51823 0.27119 0.51685 0.27901 0.50911 0.25078 0.51629 0.28443 0.51062 0.32362 0.51011 0.25787 0.51365 0.26232 0.51708 0.23542 0.51348 0.22106 0.50779 0.25612 0.50679 0.26094 0.51181 0.23467 0.51172 0.23339 0.51280 0.21321 0.51076 0.25770 0.51093 0.25918 0.51155 0.26840 0.51025 0.26308 0.50346 0.21428 0.51711 0.22919 0.50830 0.20724 0.50904 0.23096 0.50878 0.22898 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 Cl F O O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.060048 -0.196403 -0.288319 -0.216677 -0.058495 -0.140350 0.108008 -0.496705 -0.456278 -0.391520 -0.428595 0.434758 0.168412 -0.319289 -0.408069 -0.402315 -0.362553 -0.525024 -0.232253 -0.237894 -0.655868 -0.625451 -0.119660 0.114200 0.297328 -0.308869 -0.319466 -0.388628 -0.372679 0.332934 0.210755 0.219394 0.216703 0.226543 0.191925 0.210580 0.204145 0.240110 0.199277 0.165766 0.232011 0.224037 0.247497 0.265456 0.236096 0.232263 0.253523 0.254888 0.273992 0.231538 0.229892 0.220050 0.226665 0.282265 0.253700 0.284465 0.259992 0.262238 0.00000 1.95235531e-01 -9.47016371e-01 4.19230454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4962 -2.4071 1.0656 2.6788 -209.7726 -186.0496 -179.7934 8.5383 -15.3847 -5.4582 -17.9007 5.8223 12.0785 8.5383 -15.3847 -5.4582 167.5790 -109.0132 24.7915 61.4312 -135.0280 29.8761 77.7824 -25.9974 43.0565 30.2824 -38590.9065 -2614.8006 -1333.8352 1149.3942 801.9963 200.4431 -88.1388 131.8130 -73.0600 -6167.8103 -5544.2166 -679.2497 163.6086 -67.2967 4.7559 0 -1749.4479958 8.484E-9 9.123E-6 -13.3087687,4.3287133,8.9800555,6.3480215,-11.4381345,-4.0580512 C01[X(C24H28Cl1F1N2O2)] 0.1952355 -0.9470164 0.4192305 @ 0.000013904 -0.000006791 0.000005718 -0.000008738 0.000000240 -0.000005714 -0.000000374 -0.000005376 0.000014983 0.000001180 -0.000005815 -0.000013780 0.000004547 0.000005851 0.000020360 0.000028760 0.000007206 0.000005567 0.000016929 0.000013590 0.000028823 -0.000006190 0.000006279 -0.000010266 0.000002675 -0.000005177 0.000000069 -0.000002326 0.000000002 -0.000011026 -0.000018866 0.000004283 -0.000016171 0.000000909 -0.000018496 -0.000019418 -0.000025138 -0.000004180 -0.000026177 0.000017332 0.000000448 0.000002091 -0.000024557 -0.000002593 0.000009931 -0.000008020 0.000012121 0.000009563 0.000005163 0.000003433 0.000008003 0.000025448 -0.000004126 -0.000034096 0.000012039 -0.000003159 0.000008222 0.000000828 0.000003697 0.000010292 -0.000006426 -0.000010936 0.000006434 0.000006287 0.000003174 -0.000000022 -0.000031588 0.000009149 0.000000477 0.000001074 0.000008377 0.000014248 -0.000008209 0.000001953 0.000009516 0.000013321 -0.000004347 -0.000016389 -0.000010910 -0.000002139 -0.000007736 -0.000006916 -0.000003074 -0.000011382 0.000006365 0.000001075 -0.000005916 0.000015752 0.000002099 -0.000002449 0.000004721 -0.000005371 0.000002173 -0.000003242 -0.000006789 0.000005726 -0.000002078 0.000003839 0.000002153 -0.000004889 0.000000891 0.000004368 -0.000000539 -0.000003561 0.000000539 0.000001906 0.000002303 0.000004824 0.000000723 -0.000000293 0.000000250 0.000000955 -0.000004791 -0.000000146 -0.000002635 0.000006221 -0.000001884 -0.000003017 -0.000006925 -0.000003130 0.000007193 0.000004948 0.000001737 -0.000004775 0.000007163 -0.000007642 0.000002365 -0.000003567 0.000005421 -0.000000336 -0.000003857 0.000002721 -0.000013706 -0.000002338 0.000005739 0.000001930 -0.000003534 0.000004481 0.000001237 0.000001612 0.000004983 -0.000001053 0.000000359 0.000002067 0.000009039 0.000008575 -0.000000212 -0.000004302 0.000002438 0.000000709 0.000001974 -0.000002713 0.000001861 0.000000414 -0.000001851 0.000004437 -0.000002676 -0.000003660 0.000002279 -0.000001108 0.000002026 -0.000000478 -0.000006426 0.000000787 -0.000002157 0.000004265 0.000000520 -0.000003027 -0.000001479 0.000000737 -0.000007149 0.000001287 0.000000062 -0.000004400 402.7204031999997 AuxInfo=1/0/N:21,22,15,18,26,27,16,17,19,20,28,29,8,9,14,10,11,25,12,23,30,24,13,7,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1,30.1/rA:58ClFO1O1NNCCCCCC3C3CCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s7;s3s6s7;s5;s14;s12;s12;s15;s16;s17;s6;s6;s1s19s20;s4s18;s24;s25;s25;s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000071101 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H28ClFN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.7204031999997 0 1 AuxInfo=1/0/N:21,22,15,18,26,27,16,17,19,20,28,29,8,9,14,10,11,25,12,23,30,24,13,7,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1,30.1/rA:58ClFO1O1NNCCCCCC3C3CCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s7;s3s6s7;s5;s14;s12;s12;s15;s16;s17;s6;s6;s1s19s20;s4s18;s24;s25;s25;s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8966.inp" -scrdir="/scratch/" chk=000071101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071101 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 35 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000531 0.000078 0.098472 0.022723 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.335055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2821.2294841826 364 844 364 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C24H28ClFN2O2 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 0 402.7204031999997 AuxInfo=1/0/N:21,22,15,18,26,27,16,17,19,20,28,29,8,9,14,10,11,25,12,23,30,24,13,7,1,2,6,5,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1,30.1/rA:58ClFO1O1NNCCCCCC3C3CCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s5s9;s7;s3s6s7;s5;s14;s12;s12;s15;s16;s17;s6;s6;s1s19s20;s4s18;s24;s25;s25;s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3619377 0.0355713 0.0342154 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= 28920 NPrTT= 145704 LenC2= 20592 LenP2D= 61962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.27D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 318 319 320 320 320 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1748.90766430258 -1748.13469921367 0.772965088912 -1749.00414955524 -0.869450341575 -1749.34839568899 -0.344246133748 -1749.34536424640 0.003031442585 -1749.44033780428 -0.094973557874 -1749.44664163383 -0.006303829552 -1749.44749247565 -0.000850841821 -1749.44765706278 -0.000164587123 -1749.44766413511 -0.000007072336 -1749.44793492283 -0.000270787717 -1749.44793990476 -0.000004981934 -1749.44793634634 0.000003558422 -1749.44794314743 -0.000006801090 -1749.44794360022 -0.000000452786 -1749.44794360662 -0.000000006397 -1749.44794360690 -0.000000000286 -1749.44794360692 -0.000000000018 -1749.44794360691 0.000000000011 -1749.44794361 19 1.741699868579e+03 -9.741497882713e+03 3.429120586345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421126 IEndB= 421126 NGot= 402653184 MDV= 402381559 LenX= 402381559 LenY= 402248622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 6.34D+02 1.39D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 2.56D+02 3.84D+00. 174 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 1.10D+00 1.15D-01. 174 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 9.50D-04 2.89D-03. 113 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 1.42D-07 3.60D-05. 10 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 1.72D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 5.74D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 822 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.600 -28.394 233.537 5.344 -29.363 229.908 625.718 -57.679 426.778 22.160 -114.539 473.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15147.100S Thu Jun 8 23:14:28 2017 -100.70360 -24.28845 -18.76022 -18.72913 -14.03871 -13.98316 -10.01033 -9.99807 -9.99678 -9.97017 -9.93961 -9.93630 -9.93616 -9.93537 -9.93463 -9.93439 -9.93228 -9.93014 -9.92517 -9.92478 -9.92436 -9.92098 -9.91818 -9.91734 -9.91695 -9.91453 -9.90578 -9.90246 -9.89314 -9.89170 -9.18261 -7.00833 -6.99468 -6.99434 -1.11749 -0.95540 -0.94464 -0.85318 -0.83879 -0.81336 -0.80826 -0.77421 -0.74032 -0.72662 -0.70824 -0.70578 -0.69473 -0.68115 -0.67004 -0.66121 -0.64622 -0.63206 -0.59279 -0.58444 -0.57922 -0.56938 -0.55730 -0.53893 -0.53127 -0.51153 -0.50719 -0.49084 -0.48566 -0.47438 -0.45589 -0.44581 -0.43913 -0.43324 -0.43075 -0.42776 -0.42487 -0.42102 -0.41844 -0.40759 -0.40556 -0.40493 -0.40243 -0.39888 -0.39155 -0.38385 -0.38160 -0.37722 -0.37133 -0.36560 -0.36334 -0.36201 -0.35301 -0.34967 -0.34622 -0.34317 -0.33999 -0.33689 -0.32827 -0.32669 -0.32508 -0.31864 -0.31551 -0.31370 -0.30896 -0.30183 -0.29900 -0.29191 -0.28743 -0.27655 -0.27031 -0.26929 -0.25646 -0.24318 -0.24045 -0.22142 -0.21012 -0.20645 -0.19917 -0.15992 -0.10317 -0.06548 -0.05564 -0.05173 -0.02707 -0.01650 -0.01551 0.03591 0.06441 0.06975 0.07331 0.07795 0.08055 0.08802 0.08834 0.09149 0.09699 0.09748 0.10699 0.10840 0.11517 0.11979 0.12591 0.12698 0.13091 0.13277 0.13864 0.14033 0.14115 0.14391 0.14760 0.15140 0.15232 0.15551 0.15920 0.16180 0.16386 0.17046 0.17355 0.17589 0.18019 0.18235 0.18817 0.18956 0.19659 0.20006 0.20117 0.20706 0.20806 0.21486 0.21516 0.21943 0.22512 0.23336 0.24014 0.24322 0.25046 0.25247 0.25314 0.25815 0.26210 0.26956 0.27503 0.27716 0.28546 0.28593 0.28789 0.29044 0.29579 0.30147 0.30744 0.30792 0.31192 0.31400 0.32331 0.32634 0.32652 0.32910 0.34116 0.34266 0.34312 0.34728 0.35000 0.35251 0.36064 0.36269 0.36787 0.36988 0.37297 0.37657 0.38029 0.38565 0.38635 0.39252 0.39967 0.40358 0.40517 0.40828 0.41009 0.41735 0.42671 0.43097 0.43494 0.44151 0.44644 0.45790 0.46286 0.46547 0.46764 0.47435 0.47628 0.48309 0.49561 0.49835 0.50318 0.51146 0.51197 0.51366 0.51882 0.53014 0.53786 0.55548 0.55782 0.57208 0.59139 0.59308 0.59439 0.60456 0.60757 0.60893 0.61994 0.62236 0.62900 0.64300 0.64847 0.66742 0.68597 0.69327 0.69642 0.70570 0.72219 0.72598 0.75488 0.77244 0.78394 0.79236 0.80217 0.81539 0.81808 0.82566 0.84359 0.85366 0.86213 0.87647 0.88140 0.88316 0.88581 0.89612 0.90991 0.91640 0.92218 0.92727 0.92961 0.93755 0.94980 0.95266 0.96017 0.96112 0.96781 0.97957 0.99165 0.99991 1.00115 1.01791 1.02745 1.03132 1.04429 1.04830 1.06052 1.07509 1.08296 1.09442 1.09635 1.10730 1.11415 1.12835 1.12880 1.13809 1.15499 1.16686 1.18440 1.18646 1.19468 1.20772 1.21871 1.22143 1.24564 1.26284 1.27078 1.27633 1.30032 1.30295 1.33463 1.34041 1.37408 1.41089 1.42919 1.45061 1.48185 1.49468 1.53543 1.56293 1.62737 1.65998 1.79746 1.91342 5.87472 5.90629 5.91032 8.80732 22.28133 22.31451 22.45903 22.49156 22.52546 22.53614 22.54188 22.54917 22.55652 22.56500 22.58143 22.58426 22.60943 22.63207 22.64782 22.66794 22.67117 22.67412 22.68859 22.69564 22.71667 22.74490 22.75265 22.77882 31.52696 31.57070 41.53674 41.59994 52.97450 217.70889 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 Cl F O O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.060076 -0.196399 -0.288268 -0.216633 -0.058483 -0.140362 0.107326 -0.496143 -0.456447 -0.391646 -0.428220 0.435183 0.168492 -0.319322 -0.408047 -0.402494 -0.362454 -0.524933 -0.232306 -0.237919 -0.655723 -0.625538 -0.119604 0.114051 0.297224 -0.308843 -0.319435 -0.388636 -0.372660 0.332947 0.210648 0.219312 0.216748 0.226563 0.191905 0.210562 0.204056 0.239994 0.199295 0.165740 0.231993 0.224024 0.247491 0.265430 0.236080 0.232267 0.253522 0.254901 0.273944 0.231511 0.229873 0.220071 0.226688 0.282289 0.253733 0.284476 0.260006 0.262246 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 Cl F O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.060076 -0.196399 -0.288268 -0.216633 -0.058483 -0.140362 0.107326 -0.066183 -0.013136 0.010821 0.015830 0.435183 0.168492 0.045713 0.047970 -0.155003 -0.097024 -0.056587 0.021215 0.016982 0.079605 0.103511 -0.119604 0.114051 0.297224 -0.055111 -0.034958 -0.128629 -0.110413 0.332947 0.00000 -1.92795492e-01 9.02603738e-01 5.08843931e-01 4.12599547e+02 -2.83940766e+01 2.33537008e+02 5.34367567e+00 -2.93633068e+01 2.29907534e+02 -13.3466 -5.2368 -3.5686 0.0008 0.0010 0.0012 9.2758 15.1268 23.5530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7602 14.4755 23.3248 33.3704 44.4268 45.3643 61.2856 64.5547 70.8859 83.3503 93.3820 106.6511 112.5151 125.3528 129.6880 142.4885 155.6234 170.6009 197.2482 207.2477 227.5499 243.3498 260.0427 266.9707 282.4410 284.9034 310.0808 324.3788 334.8993 344.8616 363.5419 373.0837 387.9694 402.6382 408.4428 409.4021 411.5382 432.3495 466.5080 479.5604 491.3959 502.2257 518.6860 553.8283 565.4565 576.9410 584.4462 624.8531 626.7056 642.2539 682.5571 714.9425 719.8857 724.1275 736.3615 750.4918 769.6057 804.8590 811.7118 817.6514 821.8629 836.5018 840.3630 846.2074 873.6187 910.9614 942.6111 945.3434 955.9832 958.9974 976.4063 978.7804 990.1907 992.5474 1000.8205 1005.0393 1022.1919 1048.7401 1050.6317 1067.8955 1069.0505 1075.8155 1079.0355 1093.5415 1095.5139 1106.0233 1106.9073 1116.8701 1138.8951 1139.9983 1146.5429 1149.6870 1156.3536 1184.9370 1190.3942 1196.1974 1201.3097 1205.0346 1211.2780 1232.3325 1253.9470 1266.8418 1275.1582 1282.3581 1292.7646 1294.4599 1300.9223 1302.8929 1328.2169 1337.7918 1346.5439 1349.0172 1359.1260 1372.7490 1374.6294 1380.6550 1393.2633 1393.9047 1407.7583 1410.1017 1434.2116 1434.5644 1441.9171 1458.7254 1459.1546 1468.3730 1471.3861 1474.5033 1476.8255 1484.4776 1487.0056 1490.8401 1491.7127 1498.6012 1558.4368 1573.6246 1580.8324 1595.8250 1601.2918 1613.5390 2814.7477 2832.8781 2916.8450 2954.2719 2961.3859 2970.1327 2995.5001 2997.8919 3001.3172 3004.3919 3011.7422 3020.4434 3033.3113 3045.3473 3046.9700 3069.4542 3074.8637 3075.6998 3126.1075 3129.6279 3134.4301 3148.3699 3157.3754 3157.6627 3166.8482 3170.7735 3177.9741 3181.1511 8.0291 6.7953 5.0898 5.5707 4.4701 4.1577 4.7848 5.8351 3.3232 1.9786 4.9876 5.5804 2.5912 1.7572 2.8671 5.5709 1.8477 5.2639 2.2302 2.6864 4.2324 4.3787 3.7311 4.1158 1.9692 6.2329 2.5458 2.8379 4.3350 4.7384 2.8376 3.7729 3.9375 3.3230 3.8843 2.9306 2.9465 6.6182 3.0465 3.1082 4.5475 3.9478 3.3208 3.2984 2.2140 3.8456 3.6150 7.1898 6.9917 4.5216 6.3331 6.9951 2.6102 3.7737 4.4499 1.3915 4.1798 1.6086 4.6567 1.3807 1.6998 1.3621 1.4031 2.1726 1.5930 4.1032 2.6765 1.9369 1.3658 1.6299 1.5528 3.4163 1.3408 2.8053 3.6038 2.5871 1.6852 2.2047 1.5860 1.9520 2.5272 2.6931 2.7654 1.2259 2.1770 1.3458 1.8150 1.8821 2.9160 1.3986 2.1215 2.2956 1.4132 1.3288 1.4000 1.2242 1.9973 2.8461 2.6744 5.2115 1.3610 1.3271 1.4368 1.2380 1.2710 1.2930 1.4533 1.3500 1.3277 1.3588 1.5178 1.6210 4.7024 1.5760 2.3911 5.5549 2.8823 1.5415 1.1890 4.0807 1.1032 1.1364 1.1515 1.0844 1.0897 1.0802 1.0922 1.0900 2.0960 1.1038 1.0898 2.5421 1.0682 1.1647 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