Gaussian 09 GINC-KIMIK2034 CBGUSER 000209524 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10933.inp" -scrdir="/scratch/" chk=000209524.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209524 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 5 16 16 4 9 31 5 6 24 7 25 10 11 26 8 27 28 9 29 30 32 33 12 14 13 15 17 34 18 35 19 36 20 37 23 21 38 22 39 21 40 22 41 42 43 44 45 46 1.4735 1.3751 1.2082 1.4906 1.491 1.0278 1.5561 1.5557 1.1233 1.5298 1.1127 1.5183 1.5163 1.1267 1.5318 1.1079 1.1105 1.5385 1.1078 1.105 1.1112 1.1119 1.4032 1.4029 1.4064 1.4013 1.3975 1.0882 1.3961 1.0881 1.3971 1.0895 1.3987 1.0894 1.4899 1.3983 1.0889 1.399 1.0883 1.3986 1.0888 1.3972 1.0884 1.0878 1.0872 1.1013 1.1011 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 10 10 11 5 5 5 8 8 27 7 7 7 9 9 29 3 3 3 8 8 32 6 6 12 6 6 13 10 10 17 11 11 18 10 10 19 11 11 20 1 1 2 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 16 44 44 45 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 9 31 31 5 6 24 6 24 24 4 7 25 7 25 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 8 32 33 32 33 33 12 14 14 13 15 15 17 34 34 18 35 35 19 36 36 20 37 37 2 23 23 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 44 45 46 45 46 46 118.3188 111.6938 109.4129 109.7625 112.4876 110.1434 107.5239 110.215 107.0612 109.2842 104.0317 109.3243 107.1543 112.3168 112.1298 111.456 109.3815 115.1052 106.3862 109.3315 109.0549 107.398 111.9351 109.1977 109.3413 110.3498 110.2394 105.5728 110.7107 109.4352 110.2432 109.8877 110.3039 106.1559 113.46 107.6988 108.2189 110.5646 110.2824 106.3221 119.6252 120.8727 119.5011 117.8226 122.9371 119.2251 120.155 120.1053 119.7394 120.3652 120.0151 119.6179 120.1474 119.927 119.9196 120.2097 120.3316 119.437 122.2299 108.8772 128.8925 120.2054 119.8251 119.9695 120.1833 119.8605 119.9563 120.2333 119.813 119.9535 120.3797 119.6533 119.9667 119.7576 120.1186 120.1237 119.6365 120.1441 120.2193 110.7283 112.6146 110.6235 107.9709 106.9446 107.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 5 5 9 9 9 31 31 31 4 4 4 31 31 31 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 1 1 1 4 4 4 25 25 25 4 4 11 11 26 26 4 4 10 10 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 1 1 1 2 2 2 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 16 16 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 7 25 2 23 5 6 24 5 6 24 8 32 33 8 32 33 1 7 25 1 7 25 1 7 25 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 12 14 12 14 12 14 13 15 13 15 13 15 9 29 30 9 29 30 9 29 30 3 32 33 3 32 33 3 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 44 45 46 44 45 46 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43 164.728 -75.1122 45.8128 0.1455 -179.6599 53.2492 176.6293 -64.3771 -68.4882 54.8919 173.8855 -55.6484 -178.3614 67.0811 65.8871 -56.8259 -171.3834 66.6277 -51.4905 -177.9157 -56.7124 -174.8306 58.7442 -175.4723 66.4094 -60.0158 172.2589 48.7298 -70.0836 -63.0457 173.4252 54.6118 54.3462 -69.1829 172.0037 -64.2628 173.245 58.1898 50.6779 -71.8144 173.1304 177.4657 54.9735 -60.0817 105.1605 -74.4686 -127.9656 52.4053 -10.8098 169.5611 -156.7613 24.6678 79.6831 -98.8878 -38.5131 142.916 -51.6087 69.6604 -173.9409 70.2248 -168.5061 -52.1073 -173.5481 -52.2789 64.1198 54.5789 175.6954 -67.0042 -66.4226 54.694 171.9943 176.8756 -62.0078 55.2925 -179.4795 0.3181 0.1547 179.9523 179.5249 -1.367 -0.1047 179.0034 -178.7163 0.7957 -0.0906 179.4214 178.7771 -2.926 0.2253 178.5222 -0.0514 179.8303 -179.8498 0.0319 -0.0077 179.9337 -179.5217 0.4197 -0.0489 179.7898 -179.157 0.6816 -0.2635 179.5496 -178.5757 1.2375 122.0921 1.0944 -119.524 -57.6964 -178.6941 60.6875 -0.1025 179.9867 -179.9841 0.1052 -0.0278 -179.934 -179.9691 0.1247 0.1527 -179.9366 -179.6857 0.225 0.1632 -179.9307 -179.6494 0.2567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15279 LenP2D= 48330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00420 0.00500 0.00521 0.00581 0.00669 0.00856 0.00925 0.01465 0.01493 0.01778 0.02033 0.02072 0.02078 0.02082 0.02091 0.02104 0.02106 0.02108 0.02113 0.02114 0.02116 0.02118 0.02119 0.02121 0.02125 0.02136 0.02234 0.02310 0.03093 0.03643 0.04090 0.04143 0.04230 0.04346 0.04793 0.04882 0.05119 0.05463 0.05773 0.05893 0.06691 0.06722 0.07043 0.07321 0.07646 0.07867 0.08006 0.08283 0.09174 0.09396 0.10087 0.12304 0.13332 0.15464 0.15573 0.15969 0.15978 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16064 0.16522 0.18046 0.18575 0.19963 0.21086 0.21902 0.21994 0.22003 0.22014 0.22688 0.23376 0.23543 0.23964 0.24904 0.25051 0.25876 0.27167 0.27768 0.28313 0.28859 0.29185 0.29434 0.30642 0.30919 0.31283 0.31559 0.32097 0.32424 0.32494 0.32566 0.32728 0.32835 0.32842 0.33154 0.33421 0.33514 0.33549 0.33639 0.33790 0.34843 0.34947 0.34961 0.34982 0.35003 0.35032 0.35049 0.35104 0.35119 0.35428 0.36100 0.41490 0.41633 0.41721 0.41919 0.42849 0.44999 0.45302 0.45575 0.45796 0.45865 0.45928 0.46117 0.48368 0.48789 0.90886 RFO step: Lambda=-7.07952266D-08. 1 2 3 0.00265604 0.00000285 0.00000000 0.00000174 0.00000007 0.00000007 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 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 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 2.84972 2.64110 2.36650 2.79762 2.80241 1.94591 2.93588 2.94678 2.10230 2.91422 2.08713 2.90747 2.90729 2.09572 2.92200 2.09697 2.08669 2.93240 2.09275 2.09254 2.08852 2.09754 2.67727 2.68231 2.68176 2.67730 2.67159 2.07379 2.66757 2.07436 2.66732 2.07265 2.67138 2.06612 2.86403 2.67024 2.07088 2.67270 2.07140 2.67443 2.07138 2.67110 2.07170 2.07068 2.07113 2.08591 2.07797 2.08647 2.04190 1.98175 1.93498 1.95645 1.95864 1.93490 1.87124 1.96469 1.83335 1.89471 1.84189 1.91374 1.87536 1.94484 1.95626 1.92821 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0.00011 0.00017 -0.00016 -0.00010 -0.00011 -0.00017 0.00015 0.00009 -0.00032 -0.00031 0.00005 0.00006 0.00026 0.00023 -0.00012 -0.00015 0.00008 0.00009 0.00002 0.00003 0.00004 0.00005 0.00004 0.00004 -0.00007 -0.00004 -0.00001 0.00002 0.00010 0.00010 0.00012 0.00013 0.00281 0.00265 0.00280 0.00254 0.00238 0.00253 0.00000 -0.00010 -0.00001 -0.00011 -0.00007 -0.00013 -0.00007 -0.00013 -0.00001 0.00010 -0.00004 0.00007 0.00000 0.00006 -0.00001 0.00005 2.84951 2.64139 2.36648 2.79799 2.80270 1.94600 2.93578 2.94660 2.10230 2.91436 2.08713 2.90736 2.90739 2.09583 2.92199 2.09698 2.08668 2.93235 2.09274 2.09251 2.08854 2.09751 2.67725 2.68231 2.68181 2.67726 2.67158 2.07376 2.66750 2.07433 2.66731 2.07262 2.67138 2.06607 2.86395 2.67019 2.07087 2.67269 2.07138 2.67440 2.07136 2.67104 2.07168 2.07065 2.07111 2.08585 2.07792 2.08648 2.04203 1.98154 1.93447 1.95589 1.95843 1.93453 1.87115 1.96503 1.83362 1.89480 1.84183 1.91393 1.87532 1.94465 1.95662 1.92797 1.93005 1.99750 1.85838 1.92345 1.87064 1.87764 1.95541 1.87109 1.90894 1.91283 1.94899 1.86266 1.92099 1.91400 1.92075 1.90922 1.92458 1.87369 1.98047 1.89117 1.87985 1.93592 1.90363 1.86875 2.10925 2.10541 2.06850 2.06083 2.15709 2.06425 2.11060 2.08255 2.09004 2.11615 2.08012 2.08685 2.10765 2.08548 2.08977 2.10702 2.09024 2.08492 2.15575 1.93718 2.19025 2.09590 2.09199 2.09529 2.09390 2.09274 2.09655 2.09865 2.09139 2.09312 2.10269 2.08805 2.09239 2.08504 2.09910 2.09904 2.08231 2.10046 2.10040 1.90842 1.94779 1.90778 1.91707 1.86893 1.91215 2.78920 -1.39753 0.69855 0.00174 -3.13926 0.93182 -3.13789 -1.07268 -1.28770 0.92579 2.99099 -0.94625 -3.10449 1.16271 1.26203 -0.89621 -2.91220 1.16125 -0.91489 -3.08578 -1.03573 -3.11187 1.00044 -3.09468 1.11236 -1.05852 3.12950 0.94483 -1.12718 -0.94386 -3.12852 1.08266 1.07870 -1.10597 3.10521 -1.11590 3.06812 1.05484 0.91669 -1.18248 3.08743 3.10360 1.00444 -1.00885 1.86818 -1.26564 -2.18901 0.96035 -0.15070 2.99867 -2.85403 0.33676 1.24103 -1.85137 -0.79293 2.39786 -0.90680 1.19437 -3.03142 1.16790 -3.01412 -0.95672 -3.05508 -0.95391 1.10349 0.91754 3.05114 -1.17798 -1.18651 0.94709 3.00116 3.03988 -1.10971 0.94436 -3.12912 0.01287 0.00486 -3.13634 3.12505 -0.04273 -0.00895 3.10646 -3.09083 0.03844 0.00423 3.13350 3.08247 -0.10747 -0.00984 3.08341 0.00231 3.13909 -3.13968 -0.00290 0.00444 -3.13999 -3.12479 0.01397 0.00589 3.13896 -3.10945 0.02362 0.00687 3.13675 -3.08653 0.04336 2.16415 0.03962 -2.07827 -0.97684 -3.10137 1.06393 -0.00547 3.14015 3.14094 0.00337 -0.00753 3.14063 3.13691 0.00188 0.00141 3.13898 -3.13164 0.00592 0.00196 3.13698 -3.12790 0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009934 0.002656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.241011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 5 16 16 4 9 31 5 6 24 7 25 10 11 26 8 27 28 9 29 30 32 33 12 14 13 15 17 34 18 35 19 36 20 37 23 21 38 22 39 21 40 22 41 42 43 44 45 46 1.508 1.3976 1.2523 1.4804 1.483 1.0297 1.5536 1.5594 1.1125 1.5421 1.1045 1.5386 1.5385 1.109 1.5463 1.1097 1.1042 1.5518 1.1074 1.1073 1.1052 1.11 1.4168 1.4194 1.4191 1.4168 1.4137 1.0974 1.4116 1.0977 1.4115 1.0968 1.4136 1.0933 1.5156 1.413 1.0959 1.4143 1.0961 1.4152 1.0961 1.4135 1.0963 1.0958 1.096 1.1038 1.0996 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 10 10 11 5 5 5 8 8 27 7 7 7 9 9 29 3 3 3 8 8 32 6 6 12 6 6 13 10 10 17 11 11 18 10 10 19 11 11 20 1 1 2 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 16 44 44 45 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 9 31 31 5 6 24 6 24 24 4 7 25 7 25 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 8 32 33 32 33 33 12 14 14 13 15 15 17 34 34 18 35 35 19 36 36 20 37 37 2 23 23 21 38 38 22 39 39 21 40 40 22 41 41 19 42 42 20 43 43 44 45 46 45 46 46 116.9925 113.5458 110.8661 112.0963 112.2217 110.8615 107.2139 112.5682 105.0432 108.5589 105.5328 109.6492 107.45 111.4311 112.0856 110.478 110.5733 114.4452 106.4873 110.2073 107.1815 107.5827 112.0347 107.2112 109.3708 109.5992 111.6725 106.7162 110.0604 109.6677 110.0504 109.3949 110.2677 107.3539 113.4763 108.3615 107.711 110.9244 109.0556 107.0688 120.8511 120.6309 118.5167 118.0816 123.5811 118.2785 120.9279 119.3225 119.7496 121.2435 119.1843 119.5686 120.7599 119.4905 119.7327 120.7209 119.7618 119.46 123.5216 110.9952 125.4831 120.0862 119.8611 120.0521 119.9707 119.9047 120.1243 120.2431 119.8275 119.9275 120.474 119.6371 119.8855 119.464 120.27 120.2656 119.3095 120.3469 120.3425 109.3467 111.6036 109.3076 109.8294 107.0812 109.5629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 5 5 9 9 9 31 31 31 4 4 4 31 31 31 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 1 1 1 4 4 4 25 25 25 4 4 11 11 26 26 4 4 10 10 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 1 1 1 2 2 2 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 16 16 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 7 25 2 23 5 6 24 5 6 24 8 32 33 8 32 33 1 7 25 1 7 25 1 7 25 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 12 14 12 14 12 14 13 15 13 15 13 15 9 29 30 9 29 30 9 29 30 3 32 33 3 32 33 3 32 33 17 34 17 34 19 36 19 36 18 35 18 35 20 37 20 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 44 45 46 44 45 46 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 159.7953 -80.0775 40.0308 0.0597 -179.8914 53.3504 -179.8264 -61.4898 -73.8952 52.928 171.2645 -54.2043 -177.8742 66.617 72.3971 -51.2728 -166.7816 66.5687 -52.3801 -176.7732 -59.3312 -178.2801 57.3269 -177.2748 63.7763 -60.6167 179.1775 54.015 -64.7094 -54.1906 -179.3532 61.9224 61.6599 -63.5027 177.7729 -63.9589 175.7624 60.4159 52.504 -67.7747 176.8789 177.7966 57.5179 -57.8286 107.0718 -72.4985 -125.3996 55.0301 -8.6085 171.8211 -163.3609 19.4795 71.284 -105.8756 -45.2569 137.5835 -51.9597 68.4342 -173.6849 66.9188 -172.6873 -54.8064 -175.044 -54.65 63.2308 52.5795 174.8387 -67.4814 -67.979 54.2803 171.9602 174.1753 -63.5654 54.1145 -179.2916 0.7276 0.2876 -179.6931 179.0587 -2.438 -0.5215 177.9818 -177.0736 2.2203 0.2395 179.5334 176.5972 -6.171 -0.5572 176.6747 0.1274 179.8517 -179.8919 -0.1677 0.2519 -179.9109 -179.0393 0.7979 0.3418 179.8515 -178.1579 1.3519 0.3878 179.7168 -176.8522 2.4767 123.8355 2.1183 -119.2367 -56.1144 -177.8316 60.8134 -0.3136 179.9233 179.9626 0.1995 -0.4274 179.9522 179.7357 0.1154 0.0815 179.8446 -179.4277 0.3354 0.1123 179.7327 -179.2149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263366 0.000000 2.923396 4.992599 0.000000 2.388443 4.199486 1.490606 0.000000 1.473509 2.732354 2.533345 1.556127 0.000000 2.809121 4.628607 2.497840 1.555688 2.552395 0.000000 2.450148 3.109844 2.966664 2.563119 1.529759 3.924591 0.000000 2.990365 4.158275 2.533077 2.958110 2.537140 4.377854 1.531755 0.000000 3.502032 5.200577 1.490992 2.467393 2.925125 3.838706 2.525882 1.538500 0.000000 3.472193 4.643550 3.821178 2.508583 3.005556 1.518275 4.439173 5.298346 4.974513 0.000000 4.166199 6.120532 2.943723 2.592454 3.935836 1.516259 5.143623 5.310830 4.378389 2.475549 0.000000 3.497412 4.116160 4.779038 3.467077 3.397238 2.525932 4.865180 5.887333 5.868913 1.403187 3.612073 0.000000 4.923155 6.828889 4.103022 3.843982 5.011216 2.503543 6.321282 6.463788 5.583308 3.180972 1.406430 3.966594 0.000000 4.663644 5.678340 4.497538 3.200594 3.859212 2.541457 5.075345 5.982780 5.516683 1.402851 2.983756 2.423968 3.770928 0.000000 5.049985 7.028058 3.032211 2.998265 4.532978 2.563808 5.457089 5.449648 4.235778 3.418905 1.401282 4.734847 2.422002 3.447952 0.000000 1.375106 1.208213 4.274820 3.679159 2.446332 3.971419 3.094998 3.812786 4.669758 4.298130 5.381367 3.885807 5.992314 5.505475 6.358747 0.000000 4.692296 4.791758 6.046918 4.648560 4.453406 3.814063 5.794914 6.986781 7.047314 2.427400 4.760695 1.397547 5.038396 2.796082 5.766277 4.847333 0.000000 6.250073 8.212291 5.041994 4.997024 6.291959 3.798728 7.518692 7.524514 6.464340 4.424356 2.431478 5.259896 1.396051 4.737670 2.796373 7.353937 6.209075 0.000000 5.613919 6.183454 5.827197 4.453574 4.814520 3.823815 5.972402 7.067389 6.757352 2.426641 4.303635 2.795535 4.885167 1.397114 4.767970 6.219197 2.419179 5.773185 0.000000 6.350781 8.379595 4.217736 4.381610 5.919825 3.838970 6.810535 6.675388 5.345639 4.599476 2.427385 5.861494 2.791789 4.487261 1.398667 7.655716 6.813969 2.417127 5.676897 0.000000 5.628888 5.798092 6.493373 5.054384 5.067082 4.324080 6.293266 7.516168 7.437376 2.805892 5.043700 2.423736 5.430482 2.423998 5.783616 5.941706 1.398253 6.436629 1.398596 6.739057 0.000000 6.868703 8.906332 5.093423 5.218313 6.679781 4.325408 7.733939 7.620584 6.366999 5.014091 2.810373 6.085724 2.422789 5.044315 2.425933 8.093966 7.009763 1.398967 6.128338 1.397225 7.031948 0.000000 2.331582 2.437177 4.992063 4.669386 3.723035 4.683393 4.375846 4.738978 5.498149 5.167431 5.907230 4.636989 6.231849 6.501054 7.004382 1.489857 5.637940 7.530290 7.246133 8.180298 6.878179 8.415935 0.000000 3.359825 4.848912 2.119453 1.123313 2.170041 2.199148 2.832601 3.348623 2.729015 2.704180 2.929075 3.845120 4.301123 2.871311 2.921557 4.545954 4.806929 5.314847 4.071673 4.279003 4.902360 5.310260 5.674605 0.000000 2.092042 2.521862 3.503715 2.228077 1.112746 2.818978 2.196286 3.510912 3.945660 2.665507 4.279908 2.794906 5.286142 3.410849 4.958299 2.612262 3.606446 6.604507 4.101639 6.347156 4.186739 7.061142 4.001813 2.534122 0.000000 2.325574 4.234567 2.791676 2.163033 2.699412 1.126742 4.104324 4.463189 4.127969 2.166035 2.142488 2.593298 2.628374 3.449261 3.375676 3.373033 3.987148 3.992770 4.588527 4.518906 4.805425 4.769362 3.793389 3.098490 3.053026 0.000000 3.404424 3.853350 3.434924 2.898624 2.163846 4.319825 1.107905 2.180371 2.862789 4.631480 5.446726 5.184324 6.729419 4.965054 5.559139 4.039112 5.950439 7.866482 5.761213 6.895240 6.211880 7.942308 5.401607 2.719441 2.493685 4.743076 0.000000 2.680370 2.508800 3.958514 3.515376 2.167631 4.709909 1.110496 2.180913 3.491142 5.073690 6.040999 5.224019 7.129142 5.786223 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0.08954 0.20033 1.17433 0.81424 0.73005 0.63383 0.84279 0.91406 0.87103 0.10519 0.19880 0.18650 1.17437 0.81381 0.75504 0.39054 0.82392 0.90395 0.86865 0.05499 -0.15232 -0.14167 1.17437 0.81382 0.75383 0.40893 0.88184 0.79880 0.91604 -0.10812 0.09689 -0.23308 1.17435 0.81398 0.75230 0.53647 0.82714 0.93061 0.87714 0.22440 0.08637 0.23233 1.17435 0.81399 0.75109 0.54076 0.90959 0.80510 0.91948 0.10573 0.22709 0.18977 1.17433 0.81396 0.75108 0.54184 0.82789 0.93503 0.87435 0.20141 0.06336 0.21123 1.17435 0.81395 0.75333 0.53764 0.91234 0.79517 0.92520 0.01152 0.19598 0.24491 1.17456 0.81400 0.81229 0.18304 0.78083 0.79588 0.90243 0.09649 0.10335 0.03717 1.17438 0.81410 0.75529 0.51460 0.81843 0.93256 0.87165 0.18389 0.04486 0.12151 1.17438 0.81410 0.75426 0.51472 0.90644 0.79332 0.92415 0.05676 0.18738 0.11325 1.17438 0.81408 0.75474 0.52208 0.82014 0.92756 0.87487 0.19694 0.00383 0.15774 1.17437 0.81408 0.75302 0.52508 0.90624 0.79753 0.92167 0.06135 0.23409 0.08441 1.17438 0.81414 0.75456 0.52746 0.81666 0.94346 0.86298 0.14988 0.14078 0.06606 1.17438 0.81413 0.75436 0.52403 0.91774 0.79915 0.90681 0.15799 0.21319 -0.00963 1.17414 0.81432 0.72645 0.71205 0.94843 0.93416 0.87805 0.22831 0.21609 0.15886 0.51190 0.25650 0.51005 0.20335 0.50502 0.25625 0.51148 0.27361 0.51000 0.23122 0.51296 0.27930 0.51384 0.28318 0.50615 0.23715 0.51462 0.26137 0.51416 0.27900 0.52108 0.24201 0.52115 0.24311 0.51951 0.22614 0.52025 0.22384 0.51980 0.25114 0.52051 0.25562 0.51973 0.25281 0.52067 0.25430 0.51966 0.24871 0.52044 0.25102 0.50413 0.24933 0.50631 0.24039 0.50392 0.24837 -0.7176 -1.0927 0.4141 1.3713 -140.7462 -134.1217 -121.7658 9.0218 -4.9046 0.3235 -8.5349 -1.9105 10.4454 9.0218 -4.9046 0.3235 79.3748 69.3230 15.2002 3.6723 -48.5202 11.8673 -5.6521 7.0512 -5.0527 -5.2944 -5212.0857 -3010.9049 -1352.3562 45.4908 -5.2184 85.0021 -180.9836 -36.3393 -170.2618 -1409.0820 -961.8738 -754.9952 -90.4032 -46.8006 7.5709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335530 0.000000 2.956773 5.083922 0.000000 2.437732 4.246044 1.480437 0.000000 1.508008 2.789787 2.518939 1.553600 0.000000 2.929630 4.695125 2.503501 1.559368 2.589369 0.000000 2.493246 3.251407 2.950122 2.557868 1.542141 3.954816 0.000000 3.032723 4.341845 2.537841 2.976226 2.560920 4.428457 1.546255 0.000000 3.542842 5.351069 1.482974 2.478909 2.942831 3.852365 2.538683 1.551759 0.000000 3.478786 4.514437 3.856930 2.546564 2.997457 1.538565 4.442847 5.335423 5.025019 0.000000 4.349634 6.230680 3.002398 2.604628 3.979298 1.538473 5.162303 5.375341 4.398881 2.523751 0.000000 3.519022 4.031162 4.812480 3.544938 3.483209 2.570988 4.976083 5.982162 5.947313 1.416753 3.663162 0.000000 5.199160 7.019410 4.220269 3.888652 5.112379 2.536987 6.413398 6.617959 5.670323 3.160472 1.419129 3.943730 0.000000 4.622392 5.399499 4.574438 3.231910 3.767632 2.570469 4.975834 5.972639 5.579827 1.419418 3.058879 2.437634 3.750489 0.000000 5.196826 7.106431 3.087322 3.009085 4.543040 2.604866 5.412475 5.451468 4.214923 3.543026 1.416764 4.854515 2.434378 3.636519 0.000000 1.397611 1.252300 4.340910 3.719636 2.478019 4.064911 3.180774 3.927900 4.767448 4.217949 5.549209 3.812110 6.264531 5.336055 6.492905 0.000000 4.666394 4.564462 6.104252 4.741648 4.514628 3.875244 5.885753 7.073799 7.147759 2.462661 4.833975 1.413743 5.012510 2.821226 5.927679 4.672537 0.000000 6.552221 8.420970 5.201848 5.060250 6.401788 3.852225 7.613412 7.700111 6.578170 4.432516 2.466714 5.253445 1.411616 4.746981 2.822803 7.657777 6.193637 0.000000 5.543462 5.806245 5.914097 4.507563 4.732899 3.871924 5.880077 7.060686 6.839870 2.460967 4.391239 2.817891 4.861591 1.411482 4.975527 5.979400 2.442717 5.770164 0.000000 6.550877 8.493816 4.331703 4.417216 5.955225 3.894705 6.789661 6.722833 5.372379 4.709573 2.460052 5.966168 2.811489 4.651293 1.413635 7.846728 6.953108 2.440400 5.860665 0.000000 5.567308 5.439161 6.575411 5.138824 5.054861 4.388759 6.291383 7.557966 7.540546 2.850261 5.134631 2.449119 5.407397 2.451014 5.983278 5.699063 1.413028 6.426007 1.415247 6.913749 0.000000 7.141304 9.083021 5.254385 5.279554 6.763584 4.390354 7.781392 7.752007 6.457782 5.080500 2.854255 6.141043 2.446983 5.134355 2.454186 8.363934 7.075550 1.414332 6.220442 1.413487 7.116231 0.000000 2.401698 2.463459 5.152068 4.796149 3.808071 4.892715 4.486459 4.887310 5.656840 5.176126 6.243097 4.578495 6.713580 6.446795 7.306416 1.515580 5.452279 8.070389 7.093708 8.572443 6.667453 8.917026 0.000000 3.380677 4.840729 2.098602 1.112488 2.132717 2.184845 2.764040 3.314388 2.714474 2.787024 2.873821 3.983680 4.258778 2.948656 2.862507 4.546051 4.981023 5.277803 4.192936 4.226598 5.070154 5.269898 5.761252 0.000000 2.119628 2.499334 3.481511 2.218969 1.104461 2.849720 2.188556 3.518805 3.952283 2.646705 4.294756 2.937147 5.342255 3.246687 4.942095 2.601935 3.708777 6.656662 3.953458 6.337649 4.156828 7.086766 4.047366 2.493889 0.000000 2.529253 4.440212 2.748441 2.154789 2.802774 1.109008 4.208444 4.550372 4.123642 2.145961 2.151188 2.603008 2.698342 3.446869 3.378391 3.588792 4.013739 4.074723 4.604666 4.553716 4.835715 4.839458 4.119134 3.073962 3.173524 0.000000 3.434510 3.983451 3.354197 2.828406 2.149946 4.263917 1.109668 2.184806 2.833531 4.593557 5.331885 5.295253 6.667542 4.804111 5.369371 4.114323 6.069159 7.785480 5.639097 6.703688 6.224014 7.806319 5.504012 2.574916 2.471766 4.764879 0.000000 2.734200 2.689336 3.956380 3.509415 2.174198 4.755567 1.104227 2.207108 3.512802 5.051559 6.083657 5.324474 7.262728 5.620932 6.448844 2.910973 6.091473 8.524558 6.347231 7.841326 6.564972 8.784048 4.208169 3.767777 2.504787 4.877476 1.776390 0.000000 2.758290 4.141963 2.859613 3.419331 2.876243 4.660293 2.184024 1.107433 2.185336 5.635599 5.665624 6.092993 6.766567 6.484626 5.930446 3.523324 7.243313 7.891648 7.571624 7.187902 7.913695 8.083346 4.192196 4.033287 3.875420 4.512689 3.097171 2.513185 0.000000 4.055377 5.039398 3.481636 3.962811 3.514787 5.467404 2.188861 1.107324 2.196493 6.319645 6.349746 6.987088 7.633065 6.832368 6.273567 4.785864 8.008627 8.659881 7.868485 7.487605 8.410266 8.602087 5.733111 4.103692 4.352540 5.647772 2.490537 2.572863 1.784408 0.000000 2.736936 5.035945 1.029732 2.082791 2.855633 2.670358 3.423590 2.882253 2.099623 4.111978 3.192162 4.854084 4.157485 5.070012 3.560819 4.090482 6.224534 5.176083 6.391201 4.710517 6.889293 5.415937 4.617142 2.968705 3.853201 2.486540 4.066246 4.276910 2.798800 3.881686 0.000000 4.284207 6.188415 2.110275 3.414094 3.942731 4.613416 3.506654 2.203268 1.105196 5.922954 4.950988 6.832126 6.112819 6.533170 4.671109 5.490162 8.094000 6.890199 7.838548 5.649257 8.542344 6.695165 6.170271 3.711793 4.994368 4.753300 3.855403 4.371511 2.500663 2.572755 2.383269 0.000000 4.302765 5.910541 2.105414 2.763855 3.358719 4.176038 2.831756 2.182815 1.109973 5.199355 4.567150 6.273392 5.928810 5.470981 4.097447 5.500491 7.370513 6.731256 6.694687 5.186999 7.557240 6.422026 6.545686 2.530052 4.192539 4.696867 2.675508 3.854467 3.093424 2.486300 2.977880 1.781471 0.000000 3.090425 3.708507 4.783739 3.723729 3.528289 2.767259 5.026000 5.885339 5.937856 2.175840 3.930681 1.097402 4.088563 3.432806 5.236921 3.251787 2.177762 5.449189 3.915290 6.356558 3.441428 6.453715 3.719358 4.418522 3.195107 2.338241 5.558608 5.293358 5.795167 6.932113 4.599495 6.727979 6.446878 0.000000 5.018795 6.684694 4.669028 4.211511 5.179882 2.708509 6.599226 6.902320 6.149690 3.082909 2.176715 3.464257 1.097703 3.918927 3.429323 5.906464 4.505757 2.174142 4.865064 3.909136 5.119331 3.438980 6.193507 4.749342 5.321021 2.520693 6.971930 7.327960 6.921023 7.970323 4.443657 6.625755 6.537280 3.429653 0.000000 5.068200 6.078001 4.359705 3.190986 4.034518 2.768401 5.049095 5.888872 5.281497 2.179562 2.857317 3.432734 3.733671 1.096798 2.994761 5.964066 3.917693 4.525950 2.175047 3.929826 3.442262 4.610888 7.117794 2.617428 3.710691 3.815980 4.723744 5.837586 6.526560 6.674400 5.005568 6.191215 4.996933 4.340483 4.195392 0.000000 5.012823 6.859691 2.627299 2.638475 4.138427 2.832549 4.744751 4.735104 3.464275 3.785154 2.177259 5.155224 3.428933 3.774377 1.093342 6.334147 6.213836 3.915156 5.121237 2.171186 6.204732 3.438834 7.286479 2.226737 4.605161 3.701480 4.572455 5.822594 5.363045 5.448513 3.363046 3.984705 3.148199 5.571208 4.337828 3.016465 0.000000 5.115971 4.675099 6.916835 5.604653 5.199911 4.747710 6.536895 7.736294 7.941853 3.451516 5.750234 2.177692 5.802986 3.917073 6.921485 4.847064 1.095863 6.983032 3.438078 7.935944 2.179103 7.970318 5.418098 5.944327 4.389891 4.690197 6.814648 6.595212 7.792982 8.668826 6.930663 8.865563 8.248706 2.503917 5.145324 5.013518 7.234285 0.000000 7.301192 9.110524 6.173376 6.022953 7.286879 4.712992 8.562146 8.659782 7.577599 5.161865 3.455335 5.777820 2.176477 5.514881 3.918906 8.319195 6.620384 1.096139 6.393241 3.436803 6.904028 2.181280 8.592879 6.304768 7.499883 4.779698 8.785576 9.430325 8.775108 9.646164 6.041784 7.853762 7.787577 5.897110 2.499824 5.407413 5.011161 7.300183 0.000000 6.493596 6.696616 6.620723 5.254334 5.540304 4.744982 6.534881 7.721556 7.449486 3.450833 5.079468 3.913992 5.567923 2.175515 5.426354 6.951908 3.437113 6.301581 1.096127 6.169710 2.179979 6.577628 8.127645 4.745676 4.760778 5.574771 6.129840 7.018605 8.335882 8.444585 7.199226 8.452608 7.156433 5.011391 5.695436 2.500748 5.507091 4.345933 6.926479 0.000000 7.300571 9.233226 4.830548 5.044381 6.580851 4.777265 7.226029 7.063784 5.634961 5.586293 3.448516 6.905318 3.907740 5.374079 2.175538 8.629078 7.854637 3.435454 6.545342 1.096298 7.704171 2.178085 9.419997 4.689488 6.994418 5.497205 7.022713 8.310284 7.622308 7.703537 5.318957 5.826211 5.279586 7.341611 5.005408 4.508355 2.493823 8.871367 4.345726 6.719655 0.000000 6.525603 6.119544 7.646003 6.195896 6.020286 5.484505 7.178567 8.512427 8.563469 3.946016 6.194725 3.443549 6.400432 3.444505 7.004137 6.515562 2.181349 7.344345 2.183300 7.872111 1.095755 8.031710 7.454778 6.076512 5.054921 5.910069 7.059708 7.360716 8.877860 9.321602 7.970728 9.584345 8.543719 4.347796 6.079059 4.347306 7.218830 2.514170 7.750611 2.514388 8.631035 0.000000 8.224516 10.178630 6.250187 6.347748 7.845671 5.486145 8.825106 8.739728 7.388829 6.132936 3.950248 7.168197 3.442302 6.101338 3.447908 9.451098 8.041263 2.183546 7.105479 2.182738 8.019301 1.095996 9.970592 6.291601 8.170147 5.913446 8.816726 9.843367 9.078304 9.551470 6.403237 7.545198 7.305851 7.486913 4.346187 5.533475 4.343278 8.920475 2.518196 7.369594 2.513414 8.882239 0.000000 3.158254 2.782598 5.956105 5.427412 4.470235 5.270388 5.315492 5.880413 6.595399 5.299300 6.607986 4.429089 6.911782 6.565096 7.788936 2.150306 5.104020 8.270444 7.038717 9.019088 6.407625 9.239513 1.103815 6.362364 4.483281 4.469597 6.259288 5.008332 5.254246 6.745961 5.434553 7.159887 7.436989 3.501381 6.247498 7.361880 7.874252 4.864093 8.691304 8.093669 9.930692 7.097561 10.282119 0.000000 2.437983 3.343226 4.734462 4.615528 3.945789 4.601317 4.705833 4.830571 5.361163 5.152535 5.787129 4.701439 6.164386 6.505587 6.853495 2.175621 5.762679 7.458074 7.309241 8.040200 6.995157 8.313433 1.099614 5.674650 4.393122 3.687673 5.753857 4.649411 4.051917 5.745061 4.027802 5.735545 6.332965 3.770039 5.655802 7.094358 6.912870 5.820981 7.945818 8.361135 8.899634 7.865504 9.334042 1.803062 0.000000 3.128506 2.808676 5.779428 5.557211 4.447563 5.851309 4.796497 5.072910 6.046114 6.178561 7.205207 5.615847 7.739118 7.400028 8.188211 2.150026 6.424077 9.082549 8.030019 9.470926 7.601867 9.878678 1.104113 6.485133 4.734495 5.117024 5.842855 4.327137 4.266087 5.760649 5.247151 6.476613 6.959287 4.797305 7.256756 8.035481 8.079542 6.343916 9.623831 9.034705 10.269647 8.346112 10.929644 1.775788 1.800355 0.000000 0.3180560 0.2112016 0.1572942 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= 267 268 268 268 269 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15230 LenP2D= 48029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 270 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.399447000763 -979.468858196712 -0.069411195950 -979.690043133272 -0.221184936559 -978.716764998588 0.973278134683 -979.715148058210 -0.998383059622 -979.817041006929 -0.101892948718 -979.819156228810 -0.002115221881 -979.819544644339 -0.000388415529 -979.819589793956 -0.000045149617 -979.819597462248 -0.000007668293 -979.819509422815 0.000088039434 -979.819509952569 -0.000000529754 -979.819509817391 0.000000135178 -979.819510185227 -0.000000367836 -979.819510212055 -0.000000026828 -979.819510213690 -0.000000001635 -979.819510213947 -0.000000000256 -979.819510213967 -0.000000000020 -979.819510213934 0.000000000034 -979.819510214 19 9.757067668447e+02 -6.190487412913e+03 2.280408951217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82341649e-01 -4.29899635e-01 1.62925216e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013099625 -0.015385021 0.003969437 -0.041596912 0.048444521 -0.025076543 -0.006137476 0.005158456 -0.007696430 0.003778619 -0.002006345 -0.002908537 0.005980417 0.007758557 -0.007895766 -0.006400070 -0.005196802 0.005000626 -0.011053736 0.005264725 -0.004537911 -0.003913916 -0.004877797 -0.000554429 0.006293822 -0.009649526 -0.000054441 -0.004372054 -0.006732649 0.007114836 -0.008415664 -0.001447950 0.002272644 -0.001662079 0.000549658 0.002222204 -0.001688014 0.000815855 0.000940871 0.002745443 -0.002646837 -0.004996085 -0.001612862 -0.000199710 -0.007332430 0.028793028 -0.034566148 0.021773806 -0.005128072 0.006929875 0.006969030 0.005740681 0.000947990 0.008888995 0.005138390 0.002504981 -0.008174528 0.003074536 -0.002732468 -0.008670609 0.000183984 0.010399955 -0.000431040 0.009179710 -0.003460564 0.001118954 -0.004194679 -0.006035679 0.019083439 -0.003249656 -0.002472265 0.006662254 0.000583850 -0.004690227 -0.002713699 0.004626776 0.003939112 -0.010134656 0.002906507 0.000062667 -0.000053800 0.003739201 0.000349720 -0.000887059 0.001516115 -0.000569865 0.000747426 -0.000608977 -0.000063672 -0.001900007 0.001247399 -0.001248729 0.004070087 -0.000147690 0.002856995 -0.000395421 -0.000803176 0.001408272 0.002023431 -0.002465901 -0.003117841 0.004121157 -0.003552473 0.002559933 0.004406750 0.002617659 -0.002653523 -0.002069229 -0.002231628 -0.001133980 -0.001581019 -0.002334268 0.003181777 0.003010236 0.002943270 0.000208163 0.004697176 0.002682037 0.002105950 -0.003628652 0.002413924 -0.002313491 -0.004185301 0.000366354 0.005472138 -0.000449854 0.005558311 -0.002398173 0.000403854 -0.001440638 0.002707569 0.000302669 0.000608088 0.001041551 -0.002925761 -0.002807805 0.000930841 -0.000546676 0.048444521 0.008649213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.830836800752 -979.830883311046 -0.000046510294 -979.830883185775 0.000000125271 -979.830883515843 -0.000000330068 -979.830883567592 -0.000000051749 -979.830883578014 -0.000000010422 -979.830883579091 -0.000000001077 -979.830883579106 -0.000000000015 -979.830883579140 -0.000000000033 -979.830883579 9 9.747850659474e+02 -6.147498748016e+03 2.259513674446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804016 -18.757778 -13.978279 -10.030247 -9.954017 -9.935995 -9.919257 -9.913510 -9.913269 -9.910779 -9.907051 -9.904275 -9.904175 -9.903373 -9.902267 -9.900716 -9.898796 -9.897197 -9.896586 -9.896187 -9.894198 -9.893197 -9.892660 -1.003758 -0.928067 -0.833454 -0.780684 -0.765186 -0.725017 -0.718621 -0.689617 -0.672026 -0.670669 -0.665024 -0.663239 -0.614068 -0.581383 -0.563579 -0.546197 -0.541684 -0.532411 -0.531685 -0.506148 -0.479715 -0.459562 -0.453066 -0.447289 -0.429563 -0.425565 -0.418968 -0.412939 -0.405235 -0.400843 -0.390432 -0.388848 -0.386431 -0.383079 -0.373519 -0.369413 -0.362812 -0.361908 -0.356664 -0.346305 -0.342401 -0.333582 -0.325471 -0.318148 -0.313083 -0.312027 -0.306200 -0.301315 -0.294886 -0.291768 -0.286030 -0.280246 -0.277697 -0.254266 -0.226240 -0.224027 -0.222788 -0.216335 -0.205776 -0.166335 -0.045437 -0.039641 -0.037261 -0.028576 -0.021008 0.046928 0.075190 0.078630 0.087620 0.094293 0.094645 0.102830 0.106222 0.108359 0.112492 0.121034 0.125739 0.128992 0.132538 0.136456 0.138286 0.141151 0.141712 0.145029 0.150079 0.152707 0.158064 0.159313 0.169356 0.176779 0.178465 0.185197 0.188716 0.193151 0.197718 0.201678 0.208233 0.214896 0.217356 0.220797 0.224483 0.230852 0.237129 0.243575 0.247467 0.252553 0.255329 0.260294 0.266600 0.272226 0.279449 0.281201 0.284790 0.290647 0.298781 0.302977 0.308384 0.318181 0.327715 0.333334 0.335944 0.344864 0.350401 0.353122 0.358763 0.361663 0.365498 0.369829 0.372964 0.375591 0.378389 0.388505 0.394790 0.398632 0.407991 0.411038 0.412463 0.415036 0.423048 0.429142 0.435061 0.440891 0.441618 0.442214 0.449918 0.462565 0.469328 0.481131 0.485913 0.488942 0.493562 0.502895 0.513523 0.530280 0.533652 0.551438 0.555707 0.571256 0.577034 0.586539 0.603753 0.605839 0.617982 0.623032 0.629393 0.635077 0.641748 0.648782 0.656935 0.670479 0.683295 0.694902 0.706384 0.732929 0.737863 0.745707 0.767446 0.781906 0.813204 0.821639 0.843694 0.849102 0.869326 0.883147 0.891641 0.912156 0.916267 0.924370 0.926103 0.931826 0.946949 0.954252 0.964525 0.982489 0.996090 1.008414 1.028069 1.044497 1.051958 1.061466 1.065252 1.085858 1.093993 1.098314 1.110488 1.111680 1.115843 1.131831 1.137794 1.157234 1.170495 1.183929 1.189739 1.205295 1.218730 1.224744 1.272492 1.281744 1.303836 1.334337 1.359666 1.369294 1.417736 1.448006 1.507912 1.517448 1.544595 1.641768 1.687098 1.796519 22.313487 22.377187 22.396514 22.496614 22.557618 22.562950 22.568852 22.581229 22.592666 22.603032 22.626688 22.656422 22.666029 22.675042 22.686984 22.697950 22.705787 22.753317 22.785785 22.801184 31.545193 41.533471 41.539485 29.115643 29.117018 22.048029 15.957987 15.958197 15.957689 15.958863 15.954821 15.955603 15.954990 15.954903 15.955799 15.955470 15.956271 15.954448 15.954231 15.956660 15.955679 15.955845 15.955973 15.954491 15.957839 15.954211 2.480077 2.789446 1.689328 1.471235 1.491163 1.543060 1.494556 1.513801 1.597405 1.544051 1.641535 1.606583 1.589695 1.567028 1.478323 1.408158 1.498995 1.480218 1.501658 1.397538 1.492058 1.009023 1.059215 1.323110 1.234576 1.322880 1.664683 1.293266 1.339107 1.141075 1.346361 1.436511 1.296057 1.423549 1.278759 1.217613 1.241765 1.256069 1.421918 1.318485 1.362273 1.432804 1.314772 1.204636 1.245859 1.516831 1.313515 1.288746 1.386568 1.351050 1.475963 1.569261 1.539198 2.201094 2.189784 1.370225 1.185511 1.143961 1.232833 1.767056 2.251670 1.421928 1.362906 1.391802 1.454951 1.971085 1.197729 1.144881 1.486648 1.213134 1.536537 1.379695 1.328936 1.214048 1.280204 1.359021 1.237189 1.408201 1.210241 1.188830 1.172292 1.233915 1.180030 1.191167 1.282835 1.147979 1.362631 1.293260 1.405296 1.428257 1.488635 1.383408 1.488120 1.570052 1.287892 1.363821 1.591569 1.124682 1.840772 1.313791 1.446512 1.343513 1.303594 1.273595 1.336711 1.295155 1.292716 1.422560 1.260335 1.459405 1.360599 1.553813 1.412570 1.307563 1.569406 1.405512 1.795209 1.591196 1.501418 1.578749 1.887121 1.761079 1.758904 1.525941 1.756021 1.813044 1.858788 1.608568 1.877597 1.947964 2.055756 1.690946 1.742268 2.190092 2.137172 1.773349 1.691828 1.979184 1.794037 1.835971 1.923138 2.140303 1.975863 2.175313 1.950290 2.057884 2.088741 2.136041 1.821090 2.471071 2.208186 2.313163 2.118998 2.095824 2.193519 2.115843 1.844886 2.018316 2.071333 2.092269 2.127188 2.107376 2.355596 2.842278 2.866735 2.195604 2.438543 2.371977 2.136542 1.937534 2.061127 2.256105 2.601370 2.598733 2.523999 2.501194 2.371876 2.406298 2.676247 2.416143 2.715166 2.883805 2.456381 2.851325 2.840066 2.794228 2.896313 2.857981 2.896162 2.889344 2.919054 2.826872 2.820287 2.946897 2.968524 2.826287 2.949694 3.036369 2.788367 2.985919 2.746568 2.909412 2.823385 2.848048 2.771474 2.700349 2.678897 2.826226 2.808692 2.771086 2.678271 2.782089 2.709849 2.765272 2.700518 2.872554 2.806860 2.860537 2.807300 2.825723 2.879275 2.890272 2.863410 2.951433 3.136720 2.940147 3.620827 3.641706 5.012672 5.120476 57.409360 57.405093 57.405647 57.417107 57.412094 57.406068 57.406678 57.405411 57.408588 57.388671 57.397795 57.397957 57.383789 57.387075 57.396690 57.397971 57.400364 57.386283 57.384034 57.385899 80.072140 105.842711 105.847435 9.747850659474D+02 PT6350.200S 2017-11-12T04:44:36.000+01:00 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 O O N C C C C C C C C C C C C C C C C C C C C 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13241 0.85926 0.94842 0.91282 1.12973 1.20222 1.07977 0.32673 0.40782 0.30165 1.13253 0.85916 0.97510 0.86278 1.12633 1.04300 1.20721 0.37885 0.29420 0.36518 1.15935 0.83095 0.83297 0.76457 1.17849 0.92239 0.94647 0.40941 0.11894 0.08785 1.17436 0.81395 0.72298 0.63645 0.87303 0.79702 0.91865 0.10172 -0.00117 0.21842 1.17448 0.81386 0.73987 0.62516 0.88042 0.96405 0.68487 0.01644 0.16302 -0.02851 1.17426 0.81385 0.71348 0.72008 0.87147 0.86209 0.91129 0.04934 0.06639 0.21545 1.17427 0.81416 0.72121 0.65144 0.91259 0.87061 0.88643 0.21736 0.06315 0.15953 1.17429 0.81426 0.72370 0.61064 0.87666 0.85988 0.92238 0.09762 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AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209524 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11698.inp" -scrdir="/scratch/" chk=000209524-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209524 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000060 0.122741 0.025476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.3691529506 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 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2.203267 1.105196 5.922954 4.950988 6.832126 6.112819 6.533171 4.671109 5.490162 8.094000 6.890199 7.838548 5.649257 8.542344 6.695165 6.170271 3.711794 4.994368 4.753301 3.855403 4.371511 2.500663 2.572755 2.383269 0.000000 4.302765 5.910541 2.105414 2.763855 3.358719 4.176037 2.831756 2.182814 1.109972 5.199354 4.567150 6.273392 5.928810 5.470981 4.097447 5.500491 7.370514 6.731256 6.694687 5.186999 7.557240 6.422026 6.545686 2.530052 4.192539 4.696867 2.675508 3.854467 3.093424 2.486300 2.977881 1.781471 0.000000 3.090425 3.708507 4.783739 3.723729 3.528289 2.767259 5.026000 5.885339 5.937857 2.175840 3.930681 1.097403 4.088564 3.432806 5.236921 3.251787 2.177763 5.449190 3.915290 6.356558 3.441428 6.453714 3.719358 4.418522 3.195107 2.338241 5.558609 5.293358 5.795167 6.932113 4.599495 6.727979 6.446878 0.000000 5.018795 6.684694 4.669029 4.211511 5.179882 2.708510 6.599226 6.902320 6.149691 3.082909 2.176715 3.464257 1.097703 3.918927 3.429324 5.906464 4.505757 2.174143 4.865065 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5.418097 5.944327 4.389891 4.690197 6.814649 6.595212 7.792982 8.668826 6.930662 8.865563 8.248706 2.503917 5.145323 5.013519 7.234285 0.000000 7.301192 9.110524 6.173377 6.022953 7.286879 4.712993 8.562146 8.659781 7.577599 5.161865 3.455335 5.777820 2.176477 5.514882 3.918907 8.319195 6.620384 1.096139 6.393242 3.436804 6.904028 2.181280 8.592879 6.304768 7.499883 4.779699 8.785576 9.430325 8.775108 9.646164 6.041784 7.853763 7.787577 5.897110 2.499824 5.407413 5.011161 7.300183 0.000000 6.493596 6.696616 6.620723 5.254334 5.540304 4.744983 6.534880 7.721557 7.449486 3.450833 5.079468 3.913992 5.567923 2.175515 5.426355 6.951909 3.437114 6.301581 1.096126 6.169709 2.179980 6.577628 8.127645 4.745676 4.760778 5.574772 6.129841 7.018606 8.335883 8.444585 7.199227 8.452609 7.156433 5.011391 5.695436 2.500748 5.507091 4.345933 6.926479 0.000000 7.300571 9.233226 4.830549 5.044382 6.580851 4.777266 7.226029 7.063784 5.634961 5.586293 3.448516 6.905319 3.907740 5.374079 2.175538 8.629078 7.854637 3.435453 6.545342 1.096298 7.704171 2.178085 9.419997 4.689488 6.994418 5.497206 7.022714 8.310284 7.622308 7.703537 5.318958 5.826212 5.279586 7.341611 5.005408 4.508356 2.493824 8.871366 4.345726 6.719655 0.000000 6.525603 6.119543 7.646002 6.195896 6.020286 5.484506 7.178566 8.512427 8.563469 3.946017 6.194725 3.443549 6.400433 3.444504 7.004137 6.515562 2.181349 7.344345 2.183300 7.872111 1.095755 8.031709 7.454778 6.076512 5.054921 5.910069 7.059708 7.360716 8.877860 9.321602 7.970728 9.584345 8.543719 4.347796 6.079059 4.347306 7.218829 2.514171 7.750612 2.514388 8.631035 0.000000 8.224516 10.178629 6.250187 6.347747 7.845670 5.486145 8.825105 8.739727 7.388828 6.132935 3.950247 7.168197 3.442302 6.101338 3.447907 9.451097 8.041262 2.183545 7.105478 2.182738 8.019301 1.095996 9.970591 6.291600 8.170146 5.913446 8.816725 9.843367 9.078303 9.551469 6.403237 7.545197 7.305850 7.486912 4.346187 5.533475 4.343277 8.920474 2.518196 7.369593 2.513413 8.882239 0.000000 3.158254 2.782598 5.956104 5.427412 4.470235 5.270388 5.315492 5.880414 6.595400 5.299300 6.607986 4.429089 6.911782 6.565095 7.788936 2.150306 5.104020 8.270444 7.038717 9.019088 6.407625 9.239513 1.103816 6.362365 4.483282 4.469597 6.259289 5.008332 5.254247 6.745961 5.434553 7.159887 7.436989 3.501380 6.247498 7.361880 7.874252 4.864092 8.691304 8.093669 9.930692 7.097561 10.282119 0.000000 2.437983 3.343225 4.734461 4.615528 3.945789 4.601317 4.705833 4.830570 5.361164 5.152535 5.787129 4.701439 6.164386 6.505587 6.853495 2.175620 5.762679 7.458075 7.309242 8.040200 6.995156 8.313433 1.099613 5.674650 4.393122 3.687673 5.753857 4.649410 4.051917 5.745061 4.027802 5.735545 6.332965 3.770039 5.655802 7.094359 6.912870 5.820980 7.945819 8.361135 8.899635 7.865504 9.334042 1.803061 0.000000 3.128506 2.808676 5.779427 5.557211 4.447563 5.851309 4.796496 5.072910 6.046115 6.178561 7.205206 5.615847 7.739118 7.400027 8.188211 2.150026 6.424077 9.082549 8.030019 9.470926 7.601867 9.878677 1.104113 6.485133 4.734495 5.117023 5.842855 4.327137 4.266087 5.760648 5.247150 6.476613 6.959287 4.797305 7.256756 8.035482 8.079541 6.343915 9.623831 9.034705 10.269647 8.346112 10.929643 1.775789 1.800354 0.000000 C20H23NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,21,22,17,19,18,20,8,12,14,13,15,7,9,16,10,11,5,6,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,22.1/rA:46OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s1s2;s12;s13;s14;s15;s17s19;s18s20;s16;s4;s5;s6;s7;s7;s8;s8;s3;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180560 0.2112016 0.1572942 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= 17020 NPrTT= 86457 LenC2= 15230 LenP2D= 48029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 268 268 268 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.422646161117 -979.442503153653 -0.019856992536 -979.652240926518 -0.209737772864 -978.985588955691 0.666651970826 -979.772688555161 -0.787099599470 -979.827880981630 -0.055192426469 -979.830698848629 -0.002817866999 -979.830799395088 -0.000100546459 -979.830813454716 -0.000014059628 -979.830883379643 -0.000069924928 -979.830882340725 0.000001038919 -979.830884006927 -0.000001666202 -979.830884023947 -0.000000017020 -979.830884128054 -0.000000104107 -979.830884130505 -0.000000002451 -979.830884130651 -0.000000000146 -979.830884130661 -0.000000000010 -979.830884131 17 9.747851091783e+02 -6.147498713585e+03 2.259513567325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272950. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.31D+02 6.81D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 9.03D+01 2.59D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.24D-01 4.80D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.03D-05 6.45D-04. 83 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.96D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.51D-12 9.47D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.03D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.181 -23.142 227.595 -5.968 9.446 190.296 386.946 -64.006 393.797 -23.784 26.262 384.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5944S 2017-11-12T05:09:38.000+01:00 -18.80402 -18.75778 -13.97828 -10.03024 -9.95402 -9.93599 -9.91925 -9.91350 -9.91328 -9.91077 -9.90706 -9.90427 -9.90417 -9.90337 -9.90226 -9.90071 -9.89880 -9.89721 -9.89659 -9.89619 -9.89421 -9.89320 -9.89267 -1.00376 -0.92807 -0.83345 -0.78068 -0.76519 -0.72502 -0.71863 -0.68962 -0.67202 -0.67067 -0.66502 -0.66324 -0.61407 -0.58138 -0.56358 -0.54620 -0.54168 -0.53241 -0.53169 -0.50615 -0.47972 -0.45956 -0.45307 -0.44729 -0.42956 -0.42556 -0.41897 -0.41294 -0.40524 -0.40085 -0.39043 -0.38885 -0.38643 -0.38308 -0.37352 -0.36941 -0.36281 -0.36191 -0.35666 -0.34631 -0.34240 -0.33359 -0.32548 -0.31815 -0.31308 -0.31203 -0.30620 -0.30132 -0.29489 -0.29177 -0.28603 -0.28025 -0.27770 -0.25427 -0.22624 -0.22402 -0.22278 -0.21634 -0.20577 -0.16634 -0.04543 -0.03964 -0.03725 -0.02858 -0.02101 0.04693 0.07519 0.07863 0.08762 0.09429 0.09465 0.10283 0.10622 0.10836 0.11249 0.12104 0.12574 0.12899 0.13254 0.13646 0.13829 0.14115 0.14172 0.14503 0.15008 0.15274 0.15806 0.15932 0.16935 0.17678 0.17847 0.18520 0.18871 0.19315 0.19772 0.20168 0.20823 0.21489 0.21736 0.22079 0.22448 0.23087 0.23714 0.24357 0.24747 0.25261 0.25535 0.26031 0.26660 0.27224 0.27944 0.28121 0.28478 0.29065 0.29879 0.30297 0.30838 0.31818 0.32772 0.33334 0.33594 0.34487 0.35041 0.35310 0.35877 0.36165 0.36548 0.36984 0.37296 0.37558 0.37839 0.38852 0.39479 0.39863 0.40797 0.41106 0.41247 0.41503 0.42306 0.42913 0.43505 0.44090 0.44163 0.44222 0.44994 0.46259 0.46933 0.48112 0.48593 0.48894 0.49356 0.50290 0.51352 0.53026 0.53368 0.55143 0.55573 0.57126 0.57704 0.58654 0.60374 0.60582 0.61800 0.62303 0.62939 0.63506 0.64174 0.64879 0.65691 0.67047 0.68324 0.69491 0.70639 0.73293 0.73787 0.74571 0.76744 0.78191 0.81320 0.82163 0.84369 0.84911 0.86933 0.88316 0.89165 0.91215 0.91626 0.92437 0.92611 0.93181 0.94695 0.95423 0.96451 0.98249 0.99609 1.00841 1.02806 1.04448 1.05195 1.06145 1.06525 1.08584 1.09399 1.09830 1.11048 1.11168 1.11584 1.13181 1.13779 1.15723 1.17049 1.18393 1.18975 1.20529 1.21872 1.22478 1.27248 1.28174 1.30384 1.33434 1.35967 1.36930 1.41775 1.44802 1.50790 1.51744 1.54458 1.64176 1.68712 1.79650 22.31349 22.37719 22.39651 22.49661 22.55762 22.56295 22.56885 22.58123 22.59267 22.60304 22.62669 22.65642 22.66603 22.67504 22.68698 22.69795 22.70578 22.75331 22.78578 22.80118 31.54519 41.53347 41.53949 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.300851 -0.244295 -0.251472 -0.254918 -0.033900 -0.398025 -0.470768 -0.362309 -0.467976 0.497477 0.480981 -0.448518 -0.414281 -0.388997 -0.374191 0.309000 -0.222414 -0.235908 -0.235438 -0.259084 -0.247042 -0.246870 -0.770639 0.221322 0.285289 0.231845 0.205720 0.256871 0.209720 0.197772 0.260061 0.225883 0.204406 0.228465 0.230101 0.244238 0.256786 0.225292 0.220619 0.223357 0.220109 0.227393 0.224478 0.246761 0.246184 0.247768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.300851 -0.244295 0.008589 -0.033596 0.251388 -0.166180 -0.008178 0.045182 -0.037687 0.497477 0.480981 -0.220053 -0.184180 -0.144760 -0.117406 0.309000 0.002878 -0.015289 -0.012081 -0.038974 -0.019649 -0.022392 -0.029926 0.00000 -1.99194159e-01 -4.44508729e-01 3.02196558e-01 2.37180705e+02 -2.31418805e+01 2.27594737e+02 -5.96754356e+00 9.44609711e+00 1.90296107e+02 -35.5894 -1.7946 -0.0006 -0.0003 0.0003 3.4602 8.3522 20.5958 32.5889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.5609 20.5906 32.5351 42.6255 49.0662 58.1684 59.3913 75.6168 96.1640 111.6021 158.7112 183.0333 207.9906 212.2038 239.9515 244.9357 281.7343 288.1750 314.1745 361.1531 400.7310 404.4505 407.3944 466.1392 473.0293 488.7463 526.7180 553.7391 576.1704 594.4008 607.0187 616.2966 620.0501 634.2505 642.8286 685.5733 698.9265 708.3162 749.8793 764.7769 805.9379 821.2929 839.6418 843.6347 854.1189 854.9620 862.3980 900.7640 910.9820 920.7232 925.4616 935.1025 960.2330 968.8478 976.7743 989.7661 991.2112 991.8752 994.0606 996.1746 1026.5376 1028.9431 1044.2049 1058.4256 1064.7056 1069.6201 1079.3202 1087.8200 1108.4000 1128.0412 1170.8719 1171.4584 1179.7999 1187.7702 1191.5923 1194.0303 1196.6674 1203.4051 1212.4185 1227.8275 1264.2805 1272.6339 1296.0738 1313.3449 1322.7092 1328.3042 1337.6005 1341.2764 1347.9309 1353.1463 1359.9670 1380.6573 1382.0712 1384.1426 1437.2827 1441.6245 1447.6222 1454.0026 1456.1663 1457.8690 1461.4746 1467.2280 1480.2243 1484.5776 1590.6484 1592.6407 1608.9344 1613.4590 1640.1203 2946.7828 2963.0716 2979.9135 2983.9256 2990.5602 3006.4380 3040.2188 3045.4132 3050.2577 3060.2253 3094.6935 3111.0078 3114.5273 3119.4654 3122.4932 3133.2030 3135.2310 3136.3710 3143.5835 3154.3801 3162.1745 3168.8957 3438.6362 1.0454 4.7405 3.8403 7.4707 4.0154 3.6714 5.0196 4.4800 3.4816 3.2440 3.8369 6.6391 3.9283 4.3047 4.1317 3.9792 4.3247 2.6965 3.0393 2.5454 2.7755 2.8227 2.8525 3.2239 3.1973 2.9557 3.3563 2.9402 3.4149 4.8604 3.4486 6.1733 5.8529 3.7488 2.2952 2.8482 1.6670 1.6447 2.2688 2.0439 3.2319 2.8624 3.4351 1.3013 1.7332 1.6546 1.7271 5.2829 1.6282 1.8201 1.7821 2.4352 2.8205 1.4220 1.4024 1.3370 4.5720 5.3783 1.3998 1.8164 2.3033 2.2401 1.6283 1.9777 2.0259 1.7759 1.6190 1.6508 2.3429 2.9037 1.0545 1.0595 1.4608 1.1637 1.7892 1.6096 2.3502 2.1909 1.7158 1.3270 1.5481 1.4511 1.4960 1.3330 1.3567 1.3542 1.2708 1.3664 1.3541 1.2578 1.3761 6.6247 1.2461 6.2868 2.1945 2.0190 1.1589 1.0940 1.0660 1.0538 1.1305 1.0873 2.2524 2.2483 6.0792 5.9859 6.0629 6.0698 10.4636 1.0816 1.0660 1.0645 1.0616 1.0827 1.0363 1.0961 1.0881 1.0996 1.0991 1.0972 1.0866 1.0868 1.0861 1.0867 1.0908 1.1013 1.0930 1.0958 1.0974 1.1013 1.0969 1.0742 0.0008 0.0012 0.0024 0.0080 0.0057 0.0073 0.0104 0.0151 0.0190 0.0238 0.0569 0.1310 0.1001 0.1142 0.1402 0.1407 0.2023 0.1319 0.1768 0.1956 0.2626 0.2720 0.2789 0.4127 0.4215 0.4160 0.5486 0.5312 0.6679 1.0118 0.7487 1.3815 1.3258 0.8885 0.5588 0.7887 0.4798 0.4862 0.7517 0.7043 1.2368 1.1376 1.4268 0.5457 0.7450 0.7126 0.7568 2.5255 0.7961 0.9091 0.8993 1.2546 1.5323 0.7864 0.7883 0.7717 2.6466 3.1175 0.8150 1.0620 1.4300 1.3973 1.0461 1.3053 1.3531 1.1971 1.1112 1.1510 1.6959 2.1770 0.8517 0.8567 1.1980 0.9673 1.4968 1.3521 1.9829 1.8694 1.4860 1.1787 1.4579 1.3847 1.4806 1.3547 1.3985 1.4078 1.3396 1.4483 1.4496 1.3569 1.4996 7.4403 1.4024 7.0964 2.6710 2.4722 1.4309 1.3627 1.3318 1.3196 1.4227 1.3791 2.9077 2.9195 9.0624 8.9457 9.2471 9.3099 16.5837 5.5334 5.5141 5.5695 5.5693 5.7049 5.5187 5.9693 5.9457 6.0275 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