Gaussian 09 GINC-KIMIK2067 CBGUSER 000283342 EM64L-G09RevD.01 30-Mar-2018 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 380.2677999999997 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4956.inp" -scrdir="/scratch/" chk=000283342.chk nprocshared=4 mem=3GB #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 000283342 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 15 16 17 18 7 15 16 8 17 18 9 31 32 10 33 34 19 21 20 22 12 15 23 16 24 14 17 25 18 26 20 35 36 22 37 38 27 39 28 40 29 41 30 42 28 43 44 30 45 46 1.2027 1.2027 1.2027 1.2027 1.4811 1.4409 1.4409 1.4811 1.4409 1.4409 1.5103 1.1167 1.1167 1.5103 1.1167 1.1167 1.402 1.402 1.402 1.402 1.4236 1.5035 1.3776 1.5035 1.3776 1.4237 1.5035 1.3776 1.5035 1.3776 1.3961 1.0916 1.0916 1.3961 1.0916 1.0916 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.3897 1.0911 1.0911 1.3897 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 8 8 17 5 5 5 9 9 31 6 6 6 10 10 33 7 7 19 8 8 20 12 12 15 11 11 16 14 14 17 13 13 18 1 1 5 2 2 5 3 3 6 4 4 6 9 9 20 10 10 19 9 9 22 10 10 21 11 11 27 12 12 28 13 13 29 14 14 30 23 23 28 24 24 27 25 25 30 26 26 29 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 17 18 18 9 31 32 31 32 32 10 33 34 33 34 34 19 21 21 20 22 22 15 23 23 16 24 24 17 25 25 18 26 26 5 11 11 5 12 12 6 13 13 6 14 14 20 35 35 19 36 36 22 37 37 21 38 38 27 39 39 28 40 40 29 41 41 30 42 42 28 43 43 27 44 44 30 45 45 29 46 46 123.3979 123.3979 112.764 123.3983 123.3982 112.7643 110.6913 108.4171 108.4172 111.0351 111.0358 107.1162 110.6909 108.417 108.417 111.0355 111.0358 107.1165 120.0082 120.0076 119.9819 120.008 120.0082 119.9815 108.9444 121.2261 129.8295 108.9445 121.226 129.8295 108.9444 121.2261 129.8296 108.9444 121.226 129.8296 124.4461 130.8942 104.6498 124.4459 130.8945 104.6497 124.4462 130.8942 104.6498 124.4458 130.8946 104.6498 120.0013 119.9884 120.0066 120.0017 119.9881 120.0065 120.0014 119.9881 120.0069 120.0017 119.9883 120.0064 117.6833 121.4481 120.8686 117.6834 121.4481 120.8686 117.6833 121.448 120.8687 117.6833 121.448 120.8687 121.0906 118.8757 120.0337 121.0906 118.8757 120.0336 121.0906 118.8759 120.0335 121.0906 118.8758 120.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 7 7 16 16 7 7 15 15 17 17 17 18 18 18 8 8 18 18 8 8 17 17 5 5 31 31 32 32 6 6 33 33 34 34 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 15 15 23 23 12 12 23 23 12 12 15 15 11 11 24 24 11 11 16 16 17 17 25 25 14 14 25 25 14 14 17 17 13 13 26 26 13 13 18 18 9 9 35 35 9 9 37 37 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 23 23 43 43 25 25 45 45 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 7 7 7 7 7 7 15 15 15 15 16 16 16 16 8 8 8 8 8 8 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 12 12 12 12 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 14 14 14 14 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 30 9 31 32 9 31 32 1 11 1 11 2 12 2 12 10 33 34 10 33 34 3 13 3 13 4 14 4 14 19 21 19 21 19 21 20 22 20 22 20 22 20 35 20 35 22 37 22 37 19 36 19 36 21 38 21 38 16 24 16 24 1 5 1 5 27 39 27 39 2 5 2 5 28 40 28 40 18 26 18 26 3 6 3 6 29 41 29 41 4 6 4 6 30 42 30 42 10 36 10 36 10 38 10 38 28 43 28 43 27 44 27 44 30 45 30 45 29 46 29 46 24 44 24 44 26 46 26 46 85.91 -36.107 -152.0722 -85.9208 152.0622 36.097 6.2363 -174.7998 178.8445 -2.1916 -6.2366 174.7997 -178.8448 2.1915 85.9157 -36.1014 -152.0668 -85.9246 152.0583 36.0929 6.2294 -174.8033 178.8462 -2.1865 -6.2285 174.803 -178.8453 2.1862 89.7328 -89.7156 -149.7978 30.7538 -30.7371 149.8145 -89.7197 89.7285 30.7495 -149.8023 149.8109 -30.7409 179.1332 -1.5596 -1.4182 177.889 -179.1334 1.56 1.4181 -177.8886 -179.1349 1.5586 1.4167 -177.8897 179.1348 -1.5582 -1.4169 177.8902 -0.0002 -179.9744 179.9742 0.0 -179.8476 1.2828 0.181 -178.6887 0.0522 -179.9836 -179.9794 -0.0152 179.848 -1.2825 -0.1807 178.6888 -0.0521 179.9835 179.9797 0.0153 -0.0005 -179.9755 179.975 0.0 -179.8467 1.28 0.1807 -178.6927 0.0519 -179.9838 -179.9784 -0.014 179.8461 -1.2792 -0.1817 178.6929 -0.0518 179.9835 179.979 0.0143 0.0008 179.3072 -179.3063 0.0001 -0.0005 -179.3075 179.306 -0.001 -0.0521 179.9433 179.9835 -0.0211 0.052 -179.9433 -179.9834 0.0213 -0.0518 179.9434 179.9836 -0.0212 0.0517 -179.9435 -179.9834 0.0215 0.0001 179.9953 -179.9953 0.0 0.0001 179.9952 -179.9951 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 276 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= 22578 NPrTT= 118048 LenC2= 18005 LenP2D= 55019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.39D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00619 0.00620 0.00630 0.00630 0.00787 0.00855 0.00914 0.00919 0.00919 0.01022 0.01068 0.01450 0.01496 0.01496 0.01534 0.01599 0.01601 0.01724 0.01724 0.01986 0.01986 0.02050 0.02058 0.02058 0.02064 0.02064 0.02080 0.02088 0.02101 0.02110 0.02111 0.02114 0.02130 0.02148 0.02198 0.02198 0.02226 0.02226 0.04282 0.04975 0.04975 0.06382 0.06444 0.09964 0.10130 0.13246 0.13246 0.14672 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.21974 0.22000 0.22000 0.22000 0.22082 0.22613 0.22764 0.22970 0.23976 0.24380 0.24526 0.24526 0.24981 0.24981 0.24996 0.24998 0.24998 0.24998 0.25000 0.25000 0.25000 0.25000 0.25816 0.30786 0.30786 0.31323 0.31417 0.31769 0.31815 0.31899 0.31899 0.31899 0.32291 0.33745 0.34449 0.34528 0.34632 0.34632 0.34632 0.34674 0.34681 0.34681 0.34681 0.34724 0.34724 0.34724 0.34727 0.35307 0.36039 0.38644 0.38770 0.38770 0.39622 0.40773 0.40773 0.41659 0.41691 0.42395 0.42627 0.45285 0.45518 0.45663 0.45767 0.46149 0.46878 0.47888 0.47888 0.48769 0.49126 0.75952 1.03470 1.03471 1.03471 RFO step: Lambda=-9.69044549D-08. 1 2 0.00051887 0.00000008 0.00000054 0.00000054 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 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 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 2.37427 2.37427 2.37427 2.37427 2.79324 2.69362 2.69363 2.79323 2.69362 2.69362 2.88458 2.08617 2.08617 2.88458 2.08617 2.08617 2.67855 2.67855 2.67856 2.67856 2.67744 2.83339 2.65008 2.83339 2.65008 2.67744 2.83339 2.65008 2.83339 2.65008 2.66678 2.07181 2.07181 2.66678 2.07181 2.07181 2.68303 2.06818 2.68303 2.06818 2.68303 2.06818 2.68303 2.06818 2.67926 2.06973 2.06973 2.67926 2.06973 2.06973 2.16275 2.16274 1.95722 2.16275 2.16275 1.95722 1.96992 1.86099 1.86099 1.93160 1.93159 1.90560 1.96993 1.86098 1.86098 1.93160 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-0.00012 -0.00002 -0.00009 0.00007 -0.00001 -0.00031 -0.00033 -0.00040 -0.00043 -0.00014 0.00002 -0.00003 0.00012 0.00026 0.00036 0.00034 0.00045 0.00015 -0.00002 0.00005 -0.00011 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00014 0.00012 -0.00002 -0.00004 -0.00014 -0.00013 0.00002 0.00004 0.00014 0.00012 -0.00001 -0.00003 -0.00014 -0.00013 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 2.37435 2.37435 2.37435 2.37435 2.79322 2.69349 2.69350 2.79321 2.69349 2.69349 2.88462 2.08610 2.08610 2.88462 2.08610 2.08610 2.67858 2.67858 2.67858 2.67858 2.67749 2.83330 2.65012 2.83330 2.65012 2.67750 2.83330 2.65012 2.83330 2.65012 2.66684 2.07182 2.07183 2.66684 2.07182 2.07183 2.68296 2.06822 2.68296 2.06822 2.68296 2.06822 2.68296 2.06822 2.67939 2.06974 2.06974 2.67939 2.06974 2.06974 2.16274 2.16273 1.95726 2.16273 2.16274 1.95727 1.97001 1.86081 1.86081 1.93164 1.93164 1.90577 1.97002 1.86080 1.86080 1.93165 1.93165 1.90576 2.10177 2.10178 2.07962 2.10178 2.10178 2.07961 1.89261 2.11975 2.27083 1.89261 2.11975 2.27083 1.89261 2.11975 2.27083 1.89261 2.11975 2.27083 2.18086 2.26114 1.84115 2.18086 2.26114 1.84115 2.18085 2.26115 1.84115 2.18085 2.26115 1.84114 2.10178 2.08369 2.09767 2.10178 2.08372 2.09765 2.10178 2.08370 2.09768 2.10178 2.08372 2.09765 2.05157 2.10834 2.12327 2.05157 2.10834 2.12327 2.05157 2.10834 2.12327 2.05157 2.10834 2.12327 2.11187 2.08809 2.08323 2.11187 2.08809 2.08323 2.11187 2.08809 2.08323 2.11187 2.08809 2.08323 1.55334 -0.57111 -2.60540 -1.55337 2.60536 0.57107 0.03953 -3.11049 -3.13332 -0.00015 -0.03952 3.11049 3.13333 0.00015 1.55353 -0.57093 -2.60520 -1.55351 2.60522 0.57094 0.03933 -3.11077 -3.13322 -0.00013 -0.03929 3.11076 3.13326 0.00012 1.56808 -1.56803 -2.63114 0.51594 -0.51588 2.63120 -1.56795 1.56813 0.51601 -2.63110 2.63128 -0.51584 -3.13856 -0.00575 -0.00239 3.13043 3.13856 0.00575 0.00239 -3.13043 3.13852 0.00570 0.00237 -3.13044 -3.13852 -0.00571 -0.00237 3.13044 0.00000 -3.14008 3.14008 0.00000 3.13273 0.00009 -0.00718 -3.13982 0.00118 -3.14144 3.14089 -0.00172 -3.13273 -0.00008 0.00717 3.13982 -0.00117 3.14144 -3.14089 0.00172 -0.00001 -3.14006 3.14005 0.00000 3.13264 0.00008 -0.00724 -3.13980 0.00118 -3.14143 3.14087 -0.00173 -3.13267 -0.00006 0.00720 3.13981 -0.00117 3.14142 -3.14085 0.00174 0.00001 3.13275 -3.13274 0.00001 -0.00001 -3.13275 3.13274 -0.00001 -0.00117 3.14005 3.14145 -0.00051 0.00117 -3.14005 -3.14145 0.00052 -0.00117 3.14006 3.14144 -0.00051 0.00117 -3.14006 -3.14144 0.00052 0.00000 3.14122 -3.14122 0.00000 0.00000 3.14123 -3.14123 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.001865 0.000519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 15 16 17 18 7 15 16 8 17 18 9 31 32 10 33 34 19 21 20 22 12 15 23 16 24 14 17 25 18 26 20 35 36 22 37 38 27 39 28 40 29 41 30 42 28 43 44 30 45 46 1.2564 1.2564 1.2564 1.2564 1.4781 1.4254 1.4254 1.4781 1.4254 1.4254 1.5265 1.104 1.104 1.5265 1.104 1.104 1.4174 1.4174 1.4174 1.4174 1.4168 1.4994 1.4024 1.4994 1.4024 1.4168 1.4994 1.4024 1.4994 1.4024 1.4112 1.0964 1.0964 1.4112 1.0964 1.0964 1.4198 1.0944 1.4198 1.0944 1.4198 1.0944 1.4198 1.0944 1.4178 1.0953 1.0953 1.4178 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 15 8 8 17 5 5 5 9 9 31 6 6 6 10 10 33 7 7 19 8 8 20 12 12 15 11 11 16 14 14 17 13 13 18 1 1 5 2 2 5 3 3 6 4 4 6 9 9 20 10 10 19 9 9 22 10 10 21 11 11 27 12 12 28 13 13 29 14 14 30 23 23 28 24 24 27 25 25 30 26 26 29 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 17 18 18 9 31 32 31 32 32 10 33 34 33 34 34 19 21 21 20 22 22 15 23 23 16 24 24 17 25 25 18 26 26 5 11 11 5 12 12 6 13 13 6 14 14 20 35 35 19 36 36 22 37 37 21 38 38 27 39 39 28 40 40 29 41 41 30 42 42 28 43 43 27 44 44 30 45 45 29 46 46 123.9166 123.9162 112.1402 123.9163 123.9167 112.1405 112.8679 106.6271 106.6267 110.6724 110.6722 109.183 112.8685 106.6262 106.6265 110.6727 110.6728 109.1826 120.4241 120.4242 119.1509 120.4243 120.4245 119.1505 108.4401 121.4525 130.1073 108.4401 121.4525 130.1073 108.4401 121.4525 130.1073 108.4401 121.4524 130.1074 124.952 129.5561 105.4898 124.9519 129.5562 105.4898 124.9515 129.5567 105.4897 124.9515 129.5567 105.4896 120.4246 119.3867 120.1867 120.4246 119.388 120.1855 120.4245 119.3868 120.1868 120.4247 119.3881 120.1853 117.5471 120.8074 121.6455 117.5471 120.8074 121.6455 117.5472 120.8073 121.6455 117.5472 120.8074 121.6454 121.0004 119.63 119.3696 121.0004 119.63 119.3696 121.0003 119.63 119.3697 121.0003 119.63 119.3697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 7 7 16 16 7 7 15 15 17 17 17 18 18 18 8 8 18 18 8 8 17 17 5 5 31 31 32 32 6 6 33 33 34 34 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 15 15 23 23 12 12 23 23 12 12 15 15 11 11 24 24 11 11 16 16 17 17 25 25 14 14 25 25 14 14 17 17 13 13 26 26 13 13 18 18 9 9 35 35 9 9 37 37 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 23 23 43 43 25 25 45 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 7 7 7 7 7 7 15 15 15 15 16 16 16 16 8 8 8 8 8 8 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 12 12 12 12 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 14 14 14 14 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 9 31 32 9 31 32 1 11 1 11 2 12 2 12 10 33 34 10 33 34 3 13 3 13 4 14 4 14 19 21 19 21 19 21 20 22 20 22 20 22 20 35 20 35 22 37 22 37 19 36 19 36 21 38 21 38 16 24 16 24 1 5 1 5 27 39 27 39 2 5 2 5 28 40 28 40 18 26 18 26 3 6 3 6 29 41 29 41 4 6 4 6 30 42 30 42 10 36 10 36 10 38 10 38 28 43 28 43 27 44 27 44 30 45 30 45 29 46 29 46 24 44 24 44 26 46 26 88.979 -32.7435 -149.299 -88.9815 149.296 32.7405 2.2714 -178.2164 -179.5558 -0.0436 -2.2717 178.2165 179.5555 0.0436 88.9894 -32.7332 -149.2878 -88.9894 149.2881 32.7335 2.2583 -178.23 -179.5525 -0.0409 -2.2597 178.2302 179.5511 0.0411 89.8483 -89.8441 -150.7416 29.5661 -29.5612 150.7464 -89.8403 89.8503 29.5693 -150.7401 150.7497 -29.5597 -179.8241 -0.3311 -0.1278 179.3651 179.824 0.3312 0.1277 -179.3651 179.8213 0.3284 0.1268 -179.3661 -179.8214 -0.3286 -0.1269 179.3659 0.0001 -179.9087 179.9088 0.0 179.507 0.0256 -0.3912 -179.8726 0.0755 -179.9921 179.9623 -0.1053 -179.5068 -0.0257 0.3915 179.8726 -0.0755 179.9921 -179.9624 0.1052 0.0003 -179.9071 179.9075 0.0001 179.5047 0.0239 -0.3918 -179.8726 0.0754 -179.9914 179.9603 -0.1065 -179.5035 -0.0244 0.3932 179.8724 -0.0756 179.9914 -179.9607 0.1063 0.0006 179.4895 -179.4883 0.0006 -0.0004 -179.4892 179.4884 -0.0004 -0.0751 179.9044 179.993 -0.0274 0.0751 -179.9044 -179.9931 0.0274 -0.0751 179.9051 179.9923 -0.0276 0.0751 -179.905 -179.9924 0.0275 0.0 179.9796 -179.9796 0.0 0.0 179.9801 -179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.2677999999997 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630927 0.000000 8.431892 7.046553 0.000000 7.046435 8.432099 4.630925 0.000000 2.341650 2.341650 7.356157 7.356255 0.000000 7.356050 7.356260 2.341648 2.341647 6.901314 0.000000 2.949112 2.949110 7.049531 7.049791 1.481058 6.507607 0.000000 7.049449 7.049809 2.949115 2.949108 6.507621 1.481062 5.818530 0.000000 3.572658 3.572831 5.699224 5.699465 2.460717 5.036526 1.510273 4.308432 0.000000 5.699154 5.699482 3.572703 3.572830 5.036541 2.460716 4.308431 1.510274 2.798242 0.000000 2.464677 3.559136 8.384080 7.981107 2.330796 7.865699 3.765367 7.858735 4.459027 6.539567 0.000000 3.559136 2.464678 7.981274 8.384010 2.330796 7.865756 3.765367 7.858832 4.459069 6.539652 1.423649 0.000000 8.384083 7.981230 2.464679 3.559138 7.865818 2.330794 7.858822 3.765375 6.539640 4.459079 8.300860 8.177863 0.000000 7.981246 8.384099 3.559137 2.464680 7.865845 2.330794 7.858893 3.765374 6.539705 4.459111 8.177828 8.300819 1.423650 0.000000 1.202715 3.544029 8.009490 7.282757 1.440934 7.252910 2.572793 7.015659 3.329403 5.618914 1.503492 2.382658 8.096510 7.882699 0.000000 3.544032 1.202713 7.282831 8.009588 1.440938 7.253019 2.572796 7.015847 3.329501 5.619087 2.382659 1.503491 7.882694 8.096512 2.399872 0.000000 8.009483 7.282869 1.202715 3.544027 7.253016 1.440930 7.015738 2.572798 5.618984 3.329454 8.096500 7.882721 1.503493 2.382659 7.704997 7.321790 0.000000 7.282776 8.009645 3.544030 1.202715 7.253077 1.440934 7.015883 2.572799 5.619120 3.329533 7.882632 8.096482 2.382659 1.503492 7.321739 7.705080 2.399869 0.000000 4.824869 3.469370 4.676718 5.754880 3.294993 4.526739 2.522814 3.806326 1.402031 2.423316 5.219657 4.877347 5.933304 6.217850 4.367161 3.639474 4.844190 5.412461 0.000000 5.754705 4.677078 3.469037 4.824960 4.526837 3.294872 3.806321 2.522814 2.423309 1.402033 6.217879 5.933472 4.877164 5.219579 5.412389 4.844407 3.639249 4.367172 1.396144 0.000000 3.468919 4.824928 5.754738 4.677031 3.294833 4.526799 2.522808 3.806326 1.402033 2.423314 4.877029 5.219467 6.217895 5.933469 3.639124 4.367092 5.412416 4.844402 2.428170 2.800931 0.000000 4.676609 5.754862 4.824885 3.469326 4.526720 3.294954 3.806317 2.522817 2.423311 1.402033 5.933178 6.217748 5.219659 4.877335 4.844077 5.412392 4.367173 3.639463 2.800933 2.428167 1.396143 0.000000 3.176718 4.826897 9.269790 8.527480 3.684526 8.655226 5.079617 8.804293 5.703971 7.576619 1.377607 2.440910 8.868118 8.636093 2.609894 3.695398 8.873111 8.478555 6.488122 7.382701 5.930199 6.897520 0.000000 4.826896 3.176722 8.527785 9.269670 3.684527 8.655330 5.079617 8.804467 5.704037 7.576768 2.440910 1.377607 8.636154 8.868045 3.695398 2.609893 8.478726 8.873073 5.930575 6.897899 6.487951 7.382599 2.851995 0.000000 9.269803 8.527616 3.176722 4.826902 8.655355 3.684527 8.804388 5.079626 7.576695 5.704022 8.868131 8.636142 1.377609 2.440913 8.873133 8.478630 2.609898 3.695401 6.897654 5.930340 7.382711 6.488120 9.334476 8.888049 0.000000 8.527742 9.269745 4.826901 3.176728 8.655405 3.684529 8.804515 5.079626 7.576807 5.704072 8.636103 8.868030 2.440913 1.377610 8.478689 8.873090 3.695401 2.609897 7.382695 6.488059 6.897876 5.930550 8.887981 9.334289 2.851999 0.000000 4.559839 5.218027 9.746504 9.410268 4.661911 9.386182 6.127246 9.669399 6.732823 8.499436 2.390569 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4.596804 2.702293 4.090447 5.274503 5.744867 9.828983 9.561712 6.461888 6.656375 10.668287 10.548047 0.000000 3.933105 2.644683 7.469951 8.017232 2.082636 7.168350 1.103955 6.374896 2.176823 4.874447 4.365001 4.062451 8.619046 8.765724 3.372629 2.667946 7.616586 7.891096 2.702268 4.090428 3.420719 4.596812 5.744867 5.274477 9.561558 9.828902 6.656366 6.461869 10.547897 10.668170 1.799539 0.000000 8.017126 7.470014 2.644645 3.933053 7.168419 2.082626 6.374913 1.103956 4.874464 2.176829 8.765525 8.618888 4.062380 4.364929 7.891012 7.616576 2.667901 3.372583 4.090471 2.702314 4.596816 3.420711 9.828584 9.561316 5.274396 5.744784 10.667785 10.547545 6.461778 6.656274 6.919904 6.681833 0.000000 7.469866 8.017178 3.933050 2.644660 7.168380 2.082629 6.374915 1.103956 4.874466 2.176830 8.618780 8.765471 4.364935 4.062391 7.616471 7.891005 3.372582 2.667915 4.596837 3.420740 4.090450 2.702280 9.561169 9.828537 5.744788 5.274411 10.547412 10.667697 6.656282 6.461790 6.681841 6.919934 1.799536 0.000000 5.386057 2.927843 5.189693 6.882643 3.416661 5.419652 2.752188 4.733374 2.176282 3.448521 5.423583 4.823547 6.708610 7.152220 4.706721 3.447927 5.570875 6.426496 1.096354 2.179307 3.436636 3.918910 6.774599 5.778882 7.571246 8.356064 7.484448 7.061453 8.718493 9.064498 3.745531 2.493880 4.797526 5.552099 0.000000 6.882608 5.189723 2.927759 5.386058 5.419722 3.416590 4.733357 2.752218 3.448509 2.176300 7.152109 6.708509 4.823540 5.423592 6.426467 5.570870 3.447876 4.706709 2.179294 1.096354 3.918913 3.436649 8.355884 7.571080 5.778896 6.774635 9.064265 8.718265 7.061493 7.484496 5.552045 4.797453 2.493974 3.745597 2.513716 0.000000 2.927715 5.386035 6.882717 5.189850 3.416600 5.419751 2.752191 4.733377 2.176283 3.448523 4.823439 5.423501 7.152405 6.708818 3.447821 4.706670 6.426621 5.571029 3.436636 3.918913 1.096354 2.179307 5.778759 6.774517 8.356270 7.571497 7.061336 7.484348 9.064743 8.718758 2.493925 3.745557 5.552068 4.797492 4.339750 5.015211 0.000000 5.189605 6.882618 5.386167 2.928005 5.419680 3.416745 4.733356 2.752223 3.448507 2.176301 6.708417 7.152051 5.423836 4.823822 5.570781 6.426442 4.706879 3.448118 3.918911 3.436650 2.179292 1.096354 7.570963 8.355828 6.774892 5.779212 8.718158 9.064184 7.484792 7.061812 4.797478 5.552059 3.745554 2.493908 5.015209 4.339782 2.513714 0.000000 3.064300 5.767331 10.135290 8.879604 4.242337 9.217049 5.498746 9.291761 6.173545 8.073613 2.176351 3.452323 9.703513 9.326023 2.936093 4.539918 9.645937 9.002852 7.147547 8.031614 6.220568 7.219060 1.094435 3.974705 10.311218 9.576944 2.200941 3.468582 10.533267 10.186333 5.483810 6.260511 10.135723 9.675178 7.406697 8.874839 5.732318 7.534111 0.000000 5.767331 3.064301 8.879819 10.135024 4.242338 9.217025 5.498741 9.291815 6.173564 8.073659 3.452323 2.176351 9.325954 9.703299 4.539918 2.936092 9.002923 9.645740 6.220655 7.219154 7.147523 8.031607 3.974705 1.094435 9.576887 10.310886 3.468582 2.200941 10.186145 10.532951 6.260503 5.483777 9.675358 10.135711 5.732452 7.534249 7.406629 8.874803 5.069052 0.000000 10.135629 8.880044 3.064311 5.767333 9.217568 4.242333 9.292182 5.498736 8.073957 6.173721 9.703709 9.326244 2.176350 3.452323 9.646290 9.003267 2.936091 4.539918 7.219343 6.220767 8.031949 7.147812 10.311239 9.576999 1.094435 3.974703 10.533138 10.186215 2.200940 3.468580 10.136120 9.675573 5.483701 6.260432 7.534409 5.732457 8.875209 7.406970 10.776666 9.509852 0.000000 8.880156 10.135368 5.767333 3.064316 9.217499 4.242336 9.292206 5.498744 8.073978 6.173734 9.326101 9.703458 3.452323 2.176350 9.003251 9.646080 4.539918 2.936094 8.031840 7.147685 7.219504 6.220946 9.576849 10.310882 3.974703 1.094435 10.185951 10.532778 3.468581 2.200940 9.675749 10.136065 6.260432 5.483719 8.875023 7.406740 7.534669 5.732782 9.509792 10.776245 5.069049 0.000000 5.358761 6.360244 11.021613 10.475339 5.723107 10.528726 7.172619 10.811306 7.858455 9.660824 3.410448 3.893853 10.539845 10.370886 4.790602 5.370723 10.645801 10.365065 8.527077 9.400212 8.161988 9.070334 2.180146 3.454149 10.840624 10.504130 1.095256 2.175529 10.959619 10.797121 7.419071 7.715380 11.560351 11.364610 8.551587 10.050461 7.893835 9.497082 2.535581 4.365990 11.160416 10.578972 0.000000 6.360245 5.358761 10.475648 11.021284 5.723107 10.528716 7.172617 10.811329 7.858463 9.660843 3.893854 3.410448 10.370924 10.539681 5.370724 4.790601 10.365214 10.645598 8.162062 9.070409 8.527028 9.400172 3.454149 2.180146 10.504241 10.840337 2.175529 1.095256 10.797099 10.959406 7.715386 7.419050 11.364764 11.560269 7.893959 9.497202 8.551489 10.050383 4.365990 2.535581 10.579237 11.159991 2.492123 0.000000 11.022168 10.475975 5.358770 6.360253 10.529453 5.723103 10.811893 7.172614 9.661292 7.858680 10.540295 10.371362 3.410448 3.893854 10.646383 10.365699 4.790601 5.370725 9.070705 8.162240 9.400671 8.527430 10.840903 10.504454 2.180145 3.454148 10.959753 10.797273 1.095256 2.175528 11.560921 11.365164 7.418953 7.715290 9.497464 7.894007 10.050983 8.551946 11.160666 10.579298 2.535580 4.365989 11.369517 11.092889 0.000000 10.476210 11.021871 6.360251 5.358773 10.529423 5.723104 10.811903 7.172616 9.661301 7.858685 10.371357 10.540125 3.893853 3.410449 10.365790 10.646195 5.370724 4.790603 9.400521 8.527264 9.070876 8.162426 10.504502 10.840625 3.454148 2.180145 10.797207 10.959529 2.175528 1.095256 11.365333 11.560805 7.715282 7.418967 10.050730 8.551648 9.497748 7.894339 10.579474 11.160275 4.365989 2.535580 11.092859 11.369219 2.492123 0.000000 0.2245366 0.0786801 0.0693967 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= 302 303 303 304 304 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 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= 22578 NPrTT= 118048 LenC2= 17703 LenP2D= 53791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.77D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1332.37546650706 -1332.06065309502 0.314813412047 -1332.78233533180 -0.721682236779 -1332.88494349102 -0.102608159223 -1332.89976473625 -0.014821245231 -1332.90451132497 -0.004746588718 -1332.90475613255 -0.000244807582 -1332.90476660863 -0.000010476085 -1332.90491759407 -0.000150985432 -1332.90492506438 -0.000007470312 -1332.90492096817 0.000004096210 -1332.90492598544 -0.000005017277 -1332.90492618148 -0.000000196040 -1332.90492618420 -0.000000002713 -1332.90492618433 -0.000000000136 -1332.90492618443 -0.000000000095 -1332.90492618 16 1.327755532940e+03 -8.332871296341e+03 3.059779492223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73326741e-03 -2.00114099e+00 2.16773470e-04 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 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 -0.008461858 0.024506902 -0.074509945 -0.008459785 0.024511973 0.074509444 0.008524946 0.024501696 0.074502205 0.008525708 0.024472653 -0.074511646 0.002272035 -0.002080703 0.000001272 -0.002283811 -0.002071248 -0.000001121 0.011971145 0.005202181 -0.000000895 -0.011959486 0.005228888 -0.000000784 0.009508388 0.003607902 0.000001326 -0.009502032 0.003636707 -0.000001683 -0.005396620 0.015365526 0.011798926 -0.005396529 0.015363858 -0.011799324 0.005436793 0.015347773 -0.011802917 0.005434653 0.015351113 0.011796251 0.009178772 -0.019563295 0.078165953 0.009175117 -0.019567483 -0.078166429 -0.009222064 -0.019558892 -0.078159062 -0.009219725 -0.019528032 0.078167134 0.002799354 -0.000300284 0.008167568 -0.002804475 -0.000293668 0.008171353 0.002801653 -0.000302718 -0.008168531 -0.002802538 -0.000295511 -0.008170003 0.003323348 -0.010507791 -0.011102566 0.003323794 -0.010506634 0.011104040 -0.003351946 -0.010494484 0.011103928 -0.003352156 -0.010498280 -0.011099312 0.001508664 -0.004634527 -0.016747236 0.001509127 -0.004634208 0.016747119 -0.001521119 -0.004627222 0.016746131 -0.001520364 -0.004633937 -0.016744153 -0.001889748 -0.006787244 0.004629320 -0.001889480 -0.006787795 -0.004629220 0.001871654 -0.006793517 -0.004628907 0.001871034 -0.006791888 0.004632356 0.002430175 0.000662890 0.002065198 -0.002425346 0.000670108 0.002063435 0.002429420 0.000663097 -0.002064182 -0.002425575 0.000669176 -0.002065071 -0.000255006 0.000696505 -0.002649586 -0.000254985 0.000696681 0.002649030 0.000256995 0.000696142 0.002648792 0.000257156 0.000695142 -0.002649383 0.000864286 -0.002823565 -0.000658082 0.000864287 -0.002823352 0.000658234 -0.000871929 -0.002820087 0.000658564 -0.000871928 -0.002820550 -0.000657540 0.078167134 0.020193644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.92577559924 -1332.92721481728 -0.001439218036 -1332.92707796518 0.000136852097 -1332.92722348003 -0.000145514853 -1332.92723254982 -0.000009069789 -1332.92728717503 -0.000054625209 -1332.92729344318 -0.000006268143 -1332.92729283453 0.000000608645 -1332.92729352907 -0.000000694535 -1332.92729354039 -0.000000011328 -1332.92729354083 -0.000000000439 -1332.92729354094 -0.000000000107 -1332.92729354097 -0.000000000033 -1332.92729354 13 1.326516639661e+03 -8.243370232789e+03 3.015704177165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 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 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 1.13254 0.85912 0.97818 0.85870 1.03811 1.25083 1.07845 0.37067 0.39977 0.24069 1.13254 0.85912 0.97818 0.85870 1.03811 1.25081 1.07847 0.37067 0.39976 0.24071 1.13254 0.85912 0.97818 0.85870 1.03869 1.25022 1.07849 0.37076 0.39965 0.24073 1.13254 0.85912 0.97818 0.85870 1.03868 1.25028 1.07844 0.37075 0.39970 0.24068 1.15927 0.83091 0.82930 0.70733 1.10520 0.99260 0.97095 0.40999 0.16175 0.03751 1.15927 0.83091 0.82930 0.70732 1.10488 0.99292 0.97095 0.40935 0.16239 0.03752 1.17426 0.81418 0.72848 0.73591 0.89045 0.77389 0.99501 0.09675 0.09488 0.26753 1.17426 0.81418 0.72848 0.73591 0.89010 0.77425 0.99501 0.09648 0.09515 0.26752 1.17440 0.81401 0.75565 0.38829 0.88361 0.77497 0.92307 -0.17355 0.22444 -0.26152 1.17440 0.81401 0.75565 0.38829 0.88362 0.77497 0.92307 -0.17351 0.22439 -0.26152 1.17431 0.81377 0.75077 0.49918 0.80533 0.89503 0.92181 0.19318 -0.00528 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C C H H H H H H H H H H H H H H H H -0.207072 -0.207069 -0.207072 -0.207070 -0.204819 -0.204824 -0.571344 -0.571348 0.496625 0.496643 0.182266 0.182266 0.182269 0.182265 0.105989 0.105988 0.105991 0.105992 -0.388531 -0.388527 -0.388523 -0.388541 -0.352758 -0.352759 -0.352759 -0.352759 -0.210960 -0.210960 -0.210962 -0.210962 0.245807 0.245804 0.245806 0.245803 0.256877 0.256881 0.256881 0.256872 0.269460 0.269460 0.269459 0.269459 0.238689 0.238689 0.238690 0.238690 0.00000 -2.97012873e-03 -2.02655630e+00 2.43148162e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0075 -5.1510 0.0006 5.1510 -150.1259 -144.0886 -185.3075 0.0094 -0.0014 -0.0049 9.7147 15.7521 -25.4668 0.0094 -0.0014 -0.0049 -0.6760 -84.5702 0.0190 0.3467 -167.1668 0.0198 -0.0494 -46.9460 -0.0021 0.0130 -14639.6551 -4060.3299 -1990.7688 9.9895 0.0928 4.1120 0.1430 0.1080 0.0921 -2409.6226 -2937.2266 -931.4463 -0.0635 0.0491 2.6423 0 -1332.9272935 5.969E-9 2.72E-5 7.2226764,11.7112865,-18.9339629,0.0070068,-0.0010385,-0.0036752 C01 [X(C24H16N2O4)] -0.0029701 -2.0265563 0.0002431 @ -0.000001765 0.000003909 -0.000036105 -0.000002066 0.000003768 0.000036251 0.000001034 0.000003968 0.000035882 0.000002339 0.000003457 -0.000036039 0.000009661 -0.000056480 0.000000353 -0.000009793 -0.000056460 -0.000000120 0.000002833 0.000034752 0.000000003 -0.000003022 0.000034176 0.000000027 -0.000015185 0.000020260 -0.000000174 0.000015077 0.000020397 -0.000000204 -0.000012328 0.000038802 -0.000031823 -0.000012581 0.000038659 0.000031829 0.000011917 0.000039200 0.000031762 0.000012983 0.000038733 -0.000031768 0.000018271 0.000018238 0.000062701 0.000018980 0.000018665 -0.000063107 -0.000016437 0.000017568 -0.000062576 -0.000019883 0.000019042 0.000062900 0.000028481 -0.000007201 0.000010465 -0.000028484 -0.000007088 0.000010281 0.000028780 -0.000007026 -0.000010183 -0.000028756 -0.000007038 -0.000010177 0.000005552 -0.000058893 0.000021067 0.000005422 -0.000058912 -0.000021063 -0.000005860 -0.000058929 -0.000021050 -0.000005438 -0.000059084 0.000021063 -0.000007356 0.000029466 -0.000079090 -0.000007335 0.000029498 0.000079090 0.000007555 0.000029364 0.000079139 0.000007456 0.000029363 -0.000079134 -0.000001563 -0.000032279 0.000011360 -0.000001490 -0.000031986 -0.000011457 0.000001464 -0.000032211 -0.000011353 0.000001394 -0.000032157 0.000011342 0.000004013 0.000000661 0.000004295 -0.000004065 0.000000587 0.000004327 0.000003976 0.000000669 -0.000004340 -0.000004058 0.000000589 -0.000004354 -0.000004732 0.000019763 -0.000014295 -0.000004720 0.000019767 0.000014282 0.000004822 0.000019654 0.000014282 0.000004803 0.000019663 -0.000014296 0.000005387 -0.000011695 0.000015835 0.000005406 -0.000011687 -0.000015835 -0.000005308 -0.000011771 -0.000015848 -0.000005379 -0.000011742 0.000015853 380.2677999999997 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283342 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2677999999997 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17947.inp" -scrdir="/scratch/" chk=000283342-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 000283342 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000027 0.002926 0.000931 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.382040e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2568.2220944424 332 784 332 103 103 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 0 380.2677999999997 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709395 0.000000 8.690943 7.304343 0.000000 7.304291 8.690818 4.709386 0.000000 2.379558 2.379560 7.556136 7.556062 0.000000 7.555992 7.555966 2.379553 2.379552 7.041239 0.000000 2.976806 2.976797 7.207974 7.208005 1.478120 6.612551 0.000000 7.207864 7.207930 2.976781 2.976790 6.612562 1.478114 5.899682 0.000000 3.653609 3.653640 5.843222 5.843250 2.503701 5.129652 1.526454 4.373235 0.000000 5.843132 5.843193 3.653663 3.653681 5.129671 2.503703 4.373237 1.526452 2.846786 0.000000 2.495197 3.591443 8.721519 8.330009 2.328395 8.143095 3.763114 8.073285 4.551175 6.732805 0.000000 3.591444 2.495196 8.330200 8.721312 2.328396 8.143088 3.763112 8.073302 4.551183 6.732821 1.416840 0.000000 8.721712 8.330264 2.495202 3.591446 8.143457 2.328391 8.073581 3.763107 6.733054 4.551325 8.763174 8.647834 0.000000 8.330385 8.721540 3.591445 2.495203 8.143434 2.328391 8.073588 3.763109 6.733060 4.551328 8.647816 8.763070 1.416840 0.000000 1.256408 3.566238 8.267690 7.563947 1.425404 7.460739 2.562788 7.176599 3.396449 5.763583 1.499365 2.366317 8.454057 8.253430 0.000000 3.566239 1.256407 7.564049 8.267550 1.425406 7.460724 2.562783 7.176631 3.396466 5.763613 2.366316 1.499364 8.253389 8.453943 2.365377 0.000000 8.267710 7.564020 1.256408 3.566235 7.460914 1.425402 7.176740 2.562776 5.763702 3.396534 8.453870 8.253255 1.499365 2.366316 7.975711 7.616847 0.000000 7.564036 8.267587 3.566236 1.256407 7.460865 1.425403 7.176746 2.562782 5.763708 3.396540 8.253160 8.453737 2.366318 1.499365 7.616812 7.975601 2.365377 0.000000 4.930410 3.577320 4.806757 5.883642 3.359276 4.606611 2.555483 3.854368 1.417430 2.454895 5.348691 5.014494 6.111482 6.388562 4.455803 3.751294 4.982094 5.532039 0.000000 5.883585 4.806774 3.577288 4.930439 4.606668 3.359216 3.854364 2.555487 2.454891 1.417434 6.388414 6.111346 5.014575 5.348781 5.531984 4.982066 3.751298 4.455831 1.411200 0.000000 3.577232 4.930417 5.883682 4.806864 3.359241 4.606677 2.555484 3.854370 1.417430 2.454896 5.014429 5.348650 6.388678 6.111613 3.751225 4.455783 5.532119 4.982194 2.444491 2.822593 0.000000 4.806682 5.883610 4.930496 3.577417 4.606642 3.359305 3.854365 2.555490 2.454890 1.417434 6.111286 6.388384 5.348919 5.014731 4.982002 5.531977 4.455930 3.751428 2.822591 2.444493 1.411200 0.000000 3.204610 4.882017 9.662281 8.932553 3.705626 8.986076 5.099691 9.064169 5.822093 7.809756 1.402361 2.459181 9.400111 9.180396 2.631321 3.706332 9.286352 8.911831 6.648506 7.591732 6.095982 7.112857 0.000000 4.882017 3.204609 8.932787 9.662018 3.705627 8.986062 5.099687 9.064200 5.822104 7.809783 2.459180 1.402360 9.180391 9.399951 3.706331 2.631320 8.911934 9.286176 6.096058 7.112933 6.648468 7.591706 2.880321 0.000000 9.662620 8.932973 3.204620 4.882021 8.986593 3.705623 9.064589 5.099684 7.810101 5.822276 9.400292 9.180601 1.402361 2.459180 9.286701 8.912233 2.631322 3.706333 7.113134 6.096180 7.592078 6.648785 9.944918 9.518556 0.000000 8.933126 9.662383 4.882020 3.204622 8.986553 3.705623 9.064603 5.099688 7.810113 5.822283 9.180545 9.400120 2.459180 1.402361 8.912270 9.286534 3.706332 2.631323 7.591953 6.648642 7.113289 6.096354 9.518522 9.944660 2.880319 0.000000 4.593312 5.270247 10.185647 9.852134 4.685265 9.756179 6.150078 9.959018 6.860731 8.756563 2.413316 2.798731 9.888315 9.786120 3.864846 4.276759 9.874807 9.703349 7.497889 8.419946 7.263033 8.211502 1.419800 2.469729 10.252056 10.050735 0.000000 5.270247 4.593311 9.852421 10.185347 4.685265 9.756173 6.150076 9.959032 6.860736 8.756575 2.798730 2.413315 9.786174 9.888184 4.276759 3.864844 9.703496 9.874627 7.263101 8.211568 7.497837 8.419901 2.469728 1.419800 10.050862 10.251824 1.417803 0.000000 10.186117 9.852673 4.593321 5.270256 9.756820 4.685262 9.959538 6.150074 8.756984 6.860943 9.888650 9.786477 2.413317 2.798732 9.875295 9.703882 3.864846 4.276761 8.211833 7.263262 8.420366 7.498221 10.252212 10.050928 1.419799 2.469728 10.497482 10.401227 0.000000 9.852894 10.185857 5.270255 4.593324 9.756801 4.685262 9.959544 6.150076 8.756989 6.860946 9.786498 9.888523 2.798732 2.413318 9.703979 9.875139 4.276760 3.864848 8.420219 7.498056 8.211993 7.263440 10.051004 10.251997 2.469728 1.419800 10.401209 10.497327 1.417803 0.000000 2.644731 3.933081 8.017217 7.470084 2.082642 7.168400 1.103955 6.374901 2.176825 4.874452 4.062472 4.365006 8.765805 8.619163 2.667976 3.372623 7.891137 7.616684 3.420706 4.596804 2.702293 4.090447 5.274503 5.744867 9.828984 9.561712 6.461888 6.656375 10.668287 10.548047 0.000000 3.933105 2.644683 7.469952 8.017232 2.082637 7.168350 1.103956 6.374896 2.176823 4.874448 4.365001 4.062452 8.619046 8.765724 3.372630 2.667947 7.616586 7.891096 2.702268 4.090429 3.420720 4.596812 5.744867 5.274477 9.561559 9.828902 6.656367 6.461869 10.547897 10.668170 1.799540 0.000000 8.017126 7.470015 2.644646 3.933054 7.168419 2.082626 6.374913 1.103956 4.874465 2.176829 8.765526 8.618889 4.062381 4.364930 7.891013 7.616577 2.667901 3.372584 4.090471 2.702314 4.596816 3.420711 9.828585 9.561316 5.274397 5.744784 10.667785 10.547545 6.461778 6.656275 6.919904 6.681833 0.000000 7.469865 8.017178 3.933050 2.644659 7.168379 2.082629 6.374915 1.103956 4.874466 2.176829 8.618780 8.765471 4.364935 4.062391 7.616471 7.891005 3.372582 2.667915 4.596837 3.420739 4.090449 2.702280 9.561169 9.828536 5.744789 5.274410 10.547412 10.667696 6.656282 6.461790 6.681841 6.919934 1.799536 0.000000 5.386057 2.927844 5.189693 6.882643 3.416660 5.419652 2.752188 4.733374 2.176282 3.448522 5.423584 4.823547 6.708610 7.152220 4.706721 3.447928 5.570875 6.426496 1.096353 2.179307 3.436636 3.918911 6.774600 5.778882 7.571247 8.356064 7.484448 7.061453 8.718493 9.064498 3.745531 2.493880 4.797526 5.552098 0.000000 6.882607 5.189723 2.927759 5.386058 5.419722 3.416590 4.733357 2.752217 3.448508 2.176301 7.152109 6.708509 4.823540 5.423592 6.426467 5.570870 3.447876 4.706708 2.179293 1.096354 3.918913 3.436649 8.355884 7.571079 5.778896 6.774635 9.064265 8.718265 7.061493 7.484496 5.552045 4.797453 2.493974 3.745597 2.513716 0.000000 2.927716 5.386035 6.882717 5.189850 3.416600 5.419751 2.752191 4.733377 2.176283 3.448523 4.823439 5.423502 7.152406 6.708818 3.447822 4.706671 6.426621 5.571029 3.436637 3.918913 1.096354 2.179308 5.778760 6.774518 8.356271 7.571497 7.061337 7.484348 9.064743 8.718758 2.493925 3.745558 5.552068 4.797492 4.339750 5.015211 0.000000 5.189604 6.882618 5.386166 2.928006 5.419679 3.416745 4.733356 2.752223 3.448507 2.176301 6.708416 7.152051 5.423836 4.823822 5.570781 6.426442 4.706879 3.448118 3.918911 3.436649 2.179291 1.096354 7.570963 8.355827 6.774892 5.779212 8.718157 9.064183 7.484791 7.061812 4.797477 5.552059 3.745554 2.493908 5.015209 4.339782 2.513714 0.000000 3.064301 5.767331 10.135290 8.879605 4.242338 9.217049 5.498747 9.291761 6.173545 8.073613 2.176351 3.452324 9.703514 9.326023 2.936092 4.539918 9.645937 9.002852 7.147547 8.031614 6.220568 7.219060 1.094435 3.974705 10.311219 9.576945 2.200941 3.468581 10.533267 10.186332 5.483811 6.260512 10.135723 9.675178 7.406697 8.874839 5.732319 7.534111 0.000000 5.767331 3.064301 8.879819 10.135024 4.242339 9.217025 5.498742 9.291815 6.173565 8.073660 3.452324 2.176351 9.325953 9.703298 4.539918 2.936092 9.002923 9.645740 6.220655 7.219154 7.147523 8.031607 3.974706 1.094435 9.576887 10.310886 3.468582 2.200941 10.186145 10.532950 6.260504 5.483777 9.675359 10.135710 5.732452 7.534249 7.406630 8.874803 5.069052 0.000000 10.135629 8.880044 3.064311 5.767332 9.217568 4.242333 9.292182 5.498736 8.073957 6.173720 9.703709 9.326244 2.176349 3.452322 9.646290 9.003267 2.936091 4.539917 7.219343 6.220766 8.031948 7.147811 10.311239 9.577000 1.094434 3.974703 10.533138 10.186215 2.200940 3.468581 10.136120 9.675573 5.483701 6.260432 7.534409 5.732457 8.875209 7.406969 10.776666 9.509852 0.000000 8.880156 10.135368 5.767333 3.064316 9.217499 4.242335 9.292206 5.498744 8.073977 6.173733 9.326101 9.703458 3.452323 2.176351 9.003251 9.646080 4.539918 2.936094 8.031839 7.147684 7.219504 6.220945 9.576849 10.310882 3.974703 1.094434 10.185951 10.532777 3.468580 2.200940 9.675749 10.136065 6.260432 5.483718 8.875023 7.406740 7.534669 5.732781 9.509792 10.776245 5.069049 0.000000 5.358760 6.360244 11.021612 10.475338 5.723107 10.528726 7.172619 10.811306 7.858455 9.660824 3.410448 3.893853 10.539845 10.370886 4.790601 5.370723 10.645801 10.365064 8.527077 9.400212 8.161988 9.070333 2.180145 3.454150 10.840624 10.504130 1.095256 2.175529 10.959619 10.797120 7.419072 7.715380 11.560351 11.364609 8.551587 10.050461 7.893835 9.497081 2.535580 4.365990 11.160416 10.578971 0.000000 6.360244 5.358760 10.475647 11.021284 5.723108 10.528716 7.172618 10.811329 7.858463 9.660843 3.893853 3.410447 10.370924 10.539681 5.370723 4.790600 10.365213 10.645597 8.162062 9.070409 8.527028 9.400172 3.454149 2.180146 10.504240 10.840337 2.175529 1.095257 10.797099 10.959406 7.715386 7.419050 11.364764 11.560268 7.893959 9.497202 8.551489 10.050382 4.365990 2.535581 10.579237 11.159990 2.492123 0.000000 11.022168 10.475975 5.358770 6.360253 10.529453 5.723104 10.811893 7.172614 9.661292 7.858680 10.540296 10.371362 3.410448 3.893854 10.646384 10.365700 4.790601 5.370725 9.070704 8.162240 9.400671 8.527430 10.840904 10.504454 2.180145 3.454149 10.959753 10.797273 1.095256 2.175529 11.560921 11.365165 7.418954 7.715290 9.497464 7.894007 10.050984 8.551946 11.160666 10.579297 2.535580 4.365989 11.369517 11.092888 0.000000 10.476211 11.021871 6.360251 5.358773 10.529423 5.723104 10.811903 7.172617 9.661301 7.858685 10.371357 10.540126 3.893853 3.410449 10.365791 10.646196 5.370724 4.790603 9.400520 8.527264 9.070875 8.162425 10.504503 10.840625 3.454148 2.180145 10.797206 10.959529 2.175528 1.095255 11.365333 11.560805 7.715283 7.418967 10.050730 8.551648 9.497749 7.894339 10.579474 11.160275 4.365989 2.535580 11.092859 11.369219 2.492123 0.000000 C24H16N2O4 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 0 380.2677999999997 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,21,20,22,7,8,9,10,11,12,13,14,15,16,17,18,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s11;;s13;s1s5s11;s2s5s12;s3s6s13;s4s6s14;s9;s10s19;s9;s10s21;s11;s12;s13;s14;s23;s24s27;s25;s26s29;s7;s7;s8;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2245366 0.0786801 0.0693967 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= 22578 NPrTT= 118048 LenC2= 17703 LenP2D= 53791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.77D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1332.39493652993 -1331.90908335536 0.485853174567 -1332.62648844700 -0.717405091642 -1332.91824815293 -0.291759705925 -1332.92160436714 -0.003356214211 -1332.92696665069 -0.005362283557 -1332.92723298147 -0.000266330777 -1332.92726254259 -0.000029561116 -1332.92727009030 -0.000007547714 -1332.92728534537 -0.000015255065 -1332.92729302140 -0.000007676039 -1332.92729161057 0.000001410834 -1332.92729346295 -0.000001852385 -1332.92729354896 -0.000000086008 -1332.92729355078 -0.000000001821 -1332.92729355093 -0.000000000148 -1332.92729355098 -0.000000000048 -1332.92729355100 -0.000000000016 -1332.92729355 18 1.326516640528e+03 -8.243370165009e+03 3.015704136487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 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= 939523300 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= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.00D+03 1.61D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 5.13D+02 3.56D+00. 138 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.79D+00 1.40D-01. 138 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.87D-03 5.35D-03. 117 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 4.02D-07 8.88D-05. 24 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 3.84D-11 6.01D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 6.32D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 696 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.854 -0.011 288.912 0.006 -0.001 287.747 366.415 -0.028 534.716 0.017 0.030 816.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8039.600S 2018-03-30T08:58:17.000+02:00 -18.77277 -18.77277 -18.77277 -18.77277 -14.05944 -14.05944 -10.02976 -10.02975 -10.02973 -10.02972 -9.94931 -9.94931 -9.94376 -9.94376 -9.94347 -9.94346 -9.93946 -9.93946 -9.93944 -9.93944 -9.93842 -9.93842 -9.93813 -9.93813 -9.91949 -9.91947 -9.90632 -9.90628 -9.90599 -9.90599 -0.98918 -0.98918 -0.97140 -0.97139 -0.88951 -0.88944 -0.81295 -0.81217 -0.78450 -0.74834 -0.73536 -0.71131 -0.71131 -0.70222 -0.67645 -0.66774 -0.63374 -0.62157 -0.62142 -0.58887 -0.57387 -0.56749 -0.56459 -0.54895 -0.53579 -0.52068 -0.51310 -0.47713 -0.47437 -0.46892 -0.45720 -0.45445 -0.44108 -0.43684 -0.43680 -0.42602 -0.41971 -0.41484 -0.41369 -0.40826 -0.40509 -0.40439 -0.38828 -0.38799 -0.38529 -0.38203 -0.37331 -0.37214 -0.36601 -0.35857 -0.35748 -0.35097 -0.34733 -0.34689 -0.34010 -0.33804 -0.33564 -0.33557 -0.32365 -0.31711 -0.29674 -0.26037 -0.25968 -0.25788 -0.25787 -0.25309 -0.24852 -0.24259 -0.23877 -0.22893 -0.22712 -0.22660 -0.22205 -0.12462 -0.12460 -0.08034 -0.07965 -0.04745 -0.04070 -0.02391 -0.02376 0.01231 0.01257 0.07196 0.08449 0.08453 0.08844 0.09438 0.09609 0.09629 0.09893 0.10742 0.10786 0.11468 0.12165 0.12242 0.12329 0.12587 0.12693 0.12779 0.12832 0.14091 0.14695 0.14814 0.15624 0.17035 0.17163 0.17331 0.17618 0.18521 0.18560 0.18773 0.19783 0.19836 0.21125 0.21235 0.21522 0.22568 0.22666 0.23663 0.24142 0.24535 0.24685 0.25208 0.25689 0.25893 0.26265 0.26318 0.26731 0.26837 0.28553 0.28786 0.28915 0.29479 0.29618 0.31119 0.31208 0.31260 0.31402 0.31985 0.32270 0.32930 0.33030 0.33383 0.33792 0.34016 0.34046 0.34461 0.34821 0.34909 0.34917 0.35356 0.36037 0.36168 0.36670 0.37518 0.38152 0.38294 0.38523 0.39055 0.39089 0.39526 0.40075 0.41173 0.41438 0.41528 0.41987 0.42314 0.42900 0.43083 0.43723 0.43730 0.43936 0.44220 0.46087 0.46275 0.46472 0.46606 0.47370 0.48122 0.49271 0.51113 0.52227 0.52236 0.52815 0.52877 0.53601 0.55245 0.57184 0.57767 0.59461 0.59507 0.59842 0.60311 0.60340 0.62077 0.62927 0.63686 0.63765 0.63861 0.64534 0.66178 0.66497 0.68728 0.68820 0.69530 0.69608 0.71124 0.73228 0.73889 0.74004 0.76276 0.76733 0.77457 0.77764 0.78436 0.79011 0.79657 0.80146 0.80793 0.83972 0.84291 0.87851 0.89294 0.89390 0.89805 0.89827 0.90443 0.91059 0.91706 0.93649 0.96231 0.96489 0.96816 0.97689 0.99515 0.99883 1.00001 1.01843 1.02807 1.03523 1.03587 1.04853 1.05439 1.09220 1.10916 1.12300 1.12940 1.14663 1.15033 1.15599 1.15721 1.16048 1.16524 1.18821 1.19545 1.19602 1.23097 1.24793 1.24975 1.29717 1.32006 1.38006 1.43580 1.43820 1.43941 1.48570 1.54567 1.66938 1.68141 1.73036 1.73664 22.23019 22.24774 22.34375 22.46521 22.46552 22.53080 22.53174 22.54677 22.55658 22.55709 22.56274 22.56689 22.58548 22.58576 22.63102 22.65963 22.66189 22.66195 22.66791 22.66816 22.72315 22.76660 22.76916 22.78928 31.48875 31.49233 41.52934 41.53379 41.55325 41.55717 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 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 -0.207072 -0.207070 -0.207072 -0.207069 -0.204821 -0.204822 -0.571347 -0.571346 0.496625 0.496642 0.182267 0.182267 0.182268 0.182264 0.105991 0.105990 0.105989 0.105989 -0.388532 -0.388526 -0.388523 -0.388540 -0.352759 -0.352759 -0.352759 -0.352759 -0.210961 -0.210960 -0.210961 -0.210961 0.245808 0.245804 0.245805 0.245802 0.256877 0.256881 0.256881 0.256872 0.269460 0.269460 0.269460 0.269460 0.238689 0.238689 0.238689 0.238690 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 O O 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 -0.207072 -0.207070 -0.207072 -0.207069 -0.204821 -0.204822 -0.079735 -0.079739 0.496625 0.496642 0.182267 0.182267 0.182268 0.182264 0.105991 0.105990 0.105989 0.105989 -0.131655 -0.131646 -0.131642 -0.131667 -0.083299 -0.083299 -0.083299 -0.083299 0.027728 0.027728 0.027728 0.027728 0.00000 -3.18259787e-04 2.02656092e+00 -2.35434690e-04 2.49854193e+02 -1.10815964e-02 2.88911731e+02 6.36075882e-03 -8.63843127e-04 2.87746505e+02 -5.3888 -3.6060 -0.0007 -0.0004 0.0005 2.9474 3.5472 11.8907 17.5530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.2881 11.8907 17.5325 27.2039 30.9463 38.7451 74.2720 118.2098 127.0401 138.1745 138.3684 152.5182 174.1488 180.1640 204.2731 238.7038 243.4201 264.2074 273.5183 318.2119 318.5163 333.8664 364.9369 374.3571 404.2392 409.1697 411.7814 451.7281 455.9733 456.0038 493.9891 522.9672 523.0237 536.1642 578.8174 598.9928 630.6350 635.6382 658.8512 658.8555 677.6008 678.0400 689.5492 695.7960 709.3103 721.1177 723.1547 784.6213 784.6976 787.9494 795.3959 808.9684 819.0526 823.9273 827.3210 862.4504 874.0591 906.3964 906.5896 926.0553 938.1599 942.8336 946.7757 974.2481 974.3301 975.9406 987.1738 1005.9398 1005.9534 1014.5492 1014.7726 1017.9403 1059.4240 1070.8187 1072.9660 1080.9491 1131.2128 1166.3261 1166.4288 1170.8262 1170.9879 1195.3124 1197.6907 1197.7672 1213.8114 1216.2152 1282.5697 1282.6832 1295.8707 1302.3012 1311.0329 1318.6636 1342.1456 1369.4048 1372.0050 1387.8188 1416.1676 1416.2758 1419.7707 1449.3773 1450.0947 1453.3322 1453.3513 1455.2624 1456.1366 1507.5411 1587.6019 1614.8548 1614.8743 1616.9911 1617.5343 1622.4035 1625.4299 1626.5909 1673.7526 1674.3350 3024.9215 3025.2199 3086.8306 3086.8927 3127.2742 3128.5759 3139.2522 3139.2582 3146.1193 3151.5370 3152.9449 3152.9560 3164.6524 3164.6666 3174.4622 3174.5056 6.6643 6.6293 7.6715 6.6547 6.8044 3.8508 8.4072 7.8796 8.3027 5.0473 5.0860 7.6556 7.9501 7.6179 3.8932 6.8307 7.4333 7.2273 8.4599 10.4359 1.8691 10.9580 6.6523 1.9916 2.8532 3.1099 3.1755 4.3666 4.8821 4.8787 5.3387 7.1983 7.2077 7.2512 8.6102 9.4950 3.7011 6.4332 4.8250 4.8219 6.2525 6.4381 5.5846 5.2646 3.2532 2.8302 4.0770 5.3875 5.3920 1.7956 1.6917 3.3418 3.4636 3.8741 4.2515 1.2442 2.1431 1.3900 1.3892 2.8687 2.8405 6.0952 6.3240 1.4130 1.4133 1.4175 1.3784 1.3461 1.3461 2.1157 2.0396 2.9219 2.5975 2.5057 2.7410 2.5426 1.3503 1.2699 1.2566 2.0144 2.0135 1.6207 1.5647 2.5408 5.0064 2.1613 1.4742 1.4848 1.4486 1.7044 3.5986 3.8285 1.2360 1.6508 1.6275 5.2514 6.1447 6.1021 2.3120 1.4036 1.5155 2.4638 2.4638 1.8595 1.6492 2.5071 6.5936 7.6786 7.6731 8.7294 8.4242 6.2693 10.2676 10.7652 11.9413 11.9508 1.0588 1.0588 1.1050 1.1050 1.0881 1.0885 1.0864 1.0864 1.0966 1.0979 1.0906 1.0906 1.0956 1.0956 1.1004 1.1004 0.0000 0.0006 0.0014 0.0029 0.0038 0.0034 0.0273 0.0649 0.0789 0.0568 0.0574 0.1049 0.1421 0.1457 0.0957 0.2293 0.2595 0.2972 0.3729 0.6226 0.1117 0.7197 0.5220 0.1644 0.2747 0.3068 0.3172 0.5250 0.5980 0.5977 0.7676 1.1599 1.1617 1.2282 1.6996 2.0072 0.8672 1.5314 1.2340 1.2332 1.6914 1.7439 1.5645 1.5017 0.9643 0.8671 1.2562 1.9542 1.9562 0.6568 0.6306 1.2885 1.3690 1.5495 1.7145 0.5453 0.9647 0.6728 0.6727 1.4495 1.4730 3.1923 3.3399 0.7902 0.7905 0.7954 0.7914 0.8026 0.8026 1.2831 1.2375 1.7839 1.7177 1.6928 1.8592 1.7504 1.0181 1.0178 1.0073 1.6270 1.6267 1.3644 1.3225 2.1477 4.3459 1.8835 1.4287 1.4393 1.4333 1.7032 3.6442 3.9223 1.3118 1.8240 1.8050 5.9592 7.2607 7.2115 2.7458 1.7373 1.8775 3.0661 3.0661 2.3202 2.0603 3.3571 9.7917 11.7977 11.7896 13.4478 12.9863 9.7227 15.9829 16.7815 19.7100 19.7393 5.7080 5.7094 6.2038 6.2035 6.2695 6.2772 6.3080 6.3080 6.3951 6.4247 6.3879 6.3879 6.4647 6.4648 6.5332 6.5334 0.0000 0.0977 0.1169 0.0000 2.1793 0.0041 0.6233 14.7843 0.3458 0.0000 0.0001 2.4454 2.9514 0.6073 0.0000 0.4595 0.0000 0.0293 5.3015 12.7332 4.6522 19.5307 0.9265 0.0000 0.0000 0.7855 1.3166 0.6017 0.0019 0.0000 18.8516 0.0004 16.3544 3.2534 0.0039 9.1305 61.2806 0.0000 0.0000 0.0248 1.4863 0.0000 0.9361 0.0556 114.5177 55.8185 20.4349 0.0000 0.0608 90.0710 4.3190 0.1523 11.2368 3.4391 0.0000 4.8563 17.0130 0.0000 0.0033 71.5890 0.0000 2.5773 16.9569 4.5786 0.6120 3.0074 0.0000 0.0000 0.0055 1.6443 1.7153 6.4528 123.3616 0.0000 4.2359 0.0000 0.7003 9.8266 3.5323 0.0000 7.1902 9.0954 0.1131 2.7128 17.6335 3.5374 0.0000 0.1170 0.0000 30.9085 288.4533 321.0334 0.0000 21.0703 138.2159 5.7979 7.8112 14.5111 5.6138 3.5753 41.6966 0.0030 22.2956 0.0584 32.9530 16.1428 0.0000 1.6244 2.2859 0.0001 268.6013 2.0941 0.0000 516.4001 4.4067 91.7352 7.2602 38.2208 0.0079 1.0795 0.0000 10.6471 1.2109 2.3500 7.7658 0.7161 2.0919 8.8704 0.2755 11.0260 9.0750 32.7891 8 8 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 -0.12 0.15 0.04 0.12 -0.15 0.04 0.12 0.15 -0.04 -0.12 -0.15 -0.04 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.06 -0.04 0.05 -0.04 0.04 -0.05 -0.04 0.04 0.05 0.04 -0.04 -0.05 0.04 -0.06 0.08 0.02 0.06 -0.08 0.02 0.06 0.08 -0.02 -0.06 -0.08 -0.02 0.05 0.00 0.03 0.05 0.00 -0.03 -0.05 0.00 0.03 -0.05 0.00 -0.03 -0.08 0.10 -0.09 0.08 -0.10 -0.09 0.08 0.10 0.09 -0.08 -0.10 0.09 -0.04 0.05 -0.14 0.04 -0.05 -0.14 0.04 0.05 0.14 -0.04 -0.05 0.14 -0.04 0.05 0.16 0.04 -0.05 0.16 0.04 0.05 -0.16 -0.04 -0.05 -0.16 0.09 0.00 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