Gaussian 09 GINC-KIMIK2063 CBGUSER 000103559 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2091999999997 0 1 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25686.inp" -scrdir="/scratch/" chk=000103559.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103559 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 25 25 25 26 26 26 27 27 27 28 28 28 13 14 18 23 20 24 23 25 24 26 23 24 10 13 14 29 11 30 31 12 32 33 13 34 35 15 16 36 37 17 38 39 18 19 21 20 40 22 22 41 42 27 43 44 28 45 46 47 48 49 50 51 52 1.2248 1.23 1.3625 1.402 1.3611 1.4026 1.3632 1.4313 1.3631 1.4313 1.2245 1.2246 1.5288 1.5094 1.4933 1.0947 1.5249 1.0948 1.0972 1.5219 1.0969 1.094 1.5057 1.0919 1.0936 1.5186 1.5275 1.0964 1.0962 1.5069 1.0985 1.096 1.395 1.3947 1.3948 1.3949 1.0874 1.395 1.3948 1.0868 1.0866 1.5138 1.0958 1.0956 1.5138 1.0958 1.0957 1.0936 1.095 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 18 20 23 24 10 10 10 13 13 14 9 9 9 11 11 30 10 10 10 12 12 32 11 11 11 13 13 34 1 1 9 2 2 9 14 14 14 16 16 36 15 15 15 17 17 38 16 16 18 3 3 17 17 17 20 4 4 19 18 18 22 20 20 21 3 3 5 4 4 6 5 5 5 27 27 43 6 6 6 28 28 45 25 25 25 47 47 48 26 26 26 50 50 51 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 25 26 13 14 29 14 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 9 12 12 9 15 15 16 36 37 36 37 37 17 38 39 38 39 39 18 19 19 17 21 21 20 40 40 19 22 22 22 41 41 21 42 42 5 7 7 6 8 8 27 43 44 43 44 44 28 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 114.3206 114.3751 115.567 115.5688 102.1509 111.8498 110.8209 112.9878 108.7032 110.0755 105.0664 113.4098 109.6821 111.4395 109.4039 107.7924 104.6907 109.9441 112.232 110.0802 112.0504 107.838 101.726 111.8762 111.5639 111.4089 108.9958 110.9153 123.9673 123.69 112.3425 121.0093 122.8859 116.1047 112.486 107.9044 107.9204 110.1239 110.1243 108.1475 111.7017 109.7118 110.4082 109.1893 110.9658 104.6174 120.7066 119.296 119.9974 120.756 119.2409 120.0031 120.0008 120.3719 119.6272 120.0356 119.9626 120.0018 120.0014 120.4196 119.579 119.9955 120.3736 119.6309 108.9939 125.1462 125.8599 109.048 125.0952 125.8568 109.0105 109.449 109.4634 109.7483 109.7531 109.4023 109.009 109.4671 109.4676 109.7455 109.7471 109.3904 110.9583 110.603 110.6023 108.846 108.8393 106.8781 110.9512 110.6 110.6065 108.8473 108.8437 106.8787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 24 24 20 20 25 25 23 23 23 26 26 24 24 24 13 13 13 14 14 14 29 29 29 10 10 14 14 29 29 10 10 13 13 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 2 2 2 9 9 9 14 14 14 36 36 36 37 37 37 15 15 38 38 39 39 16 16 19 19 16 16 18 18 3 3 17 17 17 17 40 40 4 4 19 19 18 18 41 41 5 5 5 43 43 43 44 44 44 6 6 6 45 45 45 46 46 46 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 18 18 23 23 20 20 24 24 23 23 25 25 25 24 24 26 26 26 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 17 21 5 7 19 22 6 8 3 7 27 43 44 4 8 28 45 46 11 30 31 11 30 31 11 30 31 1 12 1 12 1 12 2 15 2 15 2 15 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 9 1 9 1 9 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 19 18 19 18 19 3 21 3 21 20 40 20 40 22 41 22 41 4 22 4 22 21 42 21 42 20 42 20 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 90.0345 -90.0019 179.9649 0.0037 89.9782 -89.9911 179.9715 -0.0086 -179.97 -0.0092 -179.9939 -59.9498 59.9474 -179.9761 0.0037 179.9965 59.9457 -59.9505 27.2938 149.2335 -90.2024 -93.8199 28.1198 148.6839 142.9399 -95.1204 25.4437 172.9029 -6.9637 -66.7735 113.3599 55.7248 -124.1418 87.3831 -92.7009 -27.2273 152.6887 -148.956 30.96 -38.511 79.6998 -160.2763 -161.7234 -43.5126 76.5113 79.1741 -162.6151 -42.5912 32.5411 151.5581 -83.5298 -85.5771 33.4399 158.352 154.4255 -86.5575 38.3546 164.2152 -15.9178 44.8661 -135.2669 -77.8515 102.0155 -1.8009 119.8701 -123.4835 178.2847 -60.0442 56.6022 -179.6467 59.13 -55.6621 59.9535 -61.2698 -176.0619 -59.2263 179.5504 64.7583 90.0736 -89.9992 -148.4006 31.5267 -33.5969 146.3304 -0.1083 179.9284 179.965 0.0017 -179.9228 0.1552 0.005 -179.917 -179.9656 -0.0158 -0.0017 179.9481 -179.981 -0.0116 -0.0584 179.911 179.9809 -0.045 0.0116 179.9856 -0.0049 -179.9791 -179.9551 0.0707 179.9957 59.0957 -59.1133 60.1365 -60.7635 -178.9725 -60.1246 178.9754 60.7664 -179.9977 59.1074 -59.1031 -60.119 178.9861 60.7757 60.1219 -60.773 -178.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 17457 LenP2D= 51849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.13D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00054594 0.00000019 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.36781 2.37945 2.72286 2.64870 2.70370 2.62776 2.60282 2.83662 2.60433 2.83449 2.35497 2.36229 2.91823 2.95118 2.92793 2.09040 2.94332 2.08303 2.09027 2.92242 2.08663 2.08422 2.89579 2.08574 2.09673 2.87418 2.92501 2.09611 2.09814 2.87008 2.08623 2.08866 2.67470 2.67854 2.65551 2.66921 2.06198 2.66658 2.65981 2.06660 2.06524 2.87873 2.08753 2.08770 2.87894 2.08779 2.08788 2.08845 2.08446 2.08452 2.08847 2.08438 2.08437 2.04784 2.15991 2.00247 2.00266 1.82369 1.98476 2.00280 1.89876 1.87643 1.87232 1.82988 1.94769 1.91598 1.94800 1.92638 1.89556 1.82188 1.90674 1.96038 1.92318 1.96550 1.88553 1.83405 2.01218 1.94460 1.92767 1.87712 1.86486 2.18029 2.20530 1.89757 2.11422 2.15492 2.01403 1.98229 1.89189 1.87012 1.94878 1.92001 1.84399 1.95367 1.90695 1.90032 1.91440 1.93453 1.85098 2.12054 2.10769 2.05477 2.08734 2.05235 2.14075 2.08917 2.09243 2.10158 2.19266 1.96527 2.12523 2.08203 2.08811 2.11305 2.07437 2.08345 2.12537 1.85568 2.20875 2.21876 1.84634 2.23532 2.20153 1.85644 1.88686 1.88804 1.96666 1.96751 1.89496 1.85551 1.88864 1.88838 1.96743 1.96710 1.89353 1.91255 1.93571 1.93712 1.89121 1.89214 1.89396 1.91283 1.93643 1.93628 1.89216 1.89215 1.89286 1.40241 -1.81664 -3.08562 0.05624 -0.02686 3.12206 3.12955 -0.01203 3.13492 -0.00693 -3.13412 -1.01780 1.03110 3.14018 -0.00143 3.12871 1.01102 -1.03732 0.48515 2.59661 -1.58407 -1.58281 0.52865 2.63116 2.53549 -1.63624 0.46627 2.98199 -0.16511 -1.17559 1.96049 0.84669 -2.30042 0.23480 -2.91235 -1.78956 1.34648 2.46870 -0.67844 -0.63057 1.42609 -2.76523 -2.74183 -0.68518 1.40670 1.43159 -2.79493 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0.00017 0.00018 0.00035 -0.00009 -0.00014 -0.00013 -0.00002 -0.00006 -0.00005 -0.00013 -0.00017 -0.00016 -0.00004 -0.00007 -0.00004 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00014 0.00018 -0.00024 0.00008 -0.00023 0.00009 0.00005 0.00015 0.00003 -0.00013 -0.00002 -0.00015 0.00020 0.00016 0.00004 0.00012 0.00007 -0.00005 0.00013 0.00009 -0.00003 -0.00022 -0.00008 0.00002 0.00016 -0.00016 -0.00002 0.00017 0.00018 0.00004 0.00005 0.00006 -0.00014 0.00019 -0.00001 -0.00020 -0.00010 -0.00020 -0.00010 0.00041 -0.00029 0.00061 -0.00009 -0.00048 -0.00035 0.00014 0.00027 0.00010 -0.00002 0.00001 -0.00012 -0.00004 0.00000 -0.00006 -0.00001 0.00003 -0.00003 -0.00012 -0.00008 -0.00014 -0.00005 -0.00006 -0.00003 0.00003 0.00002 0.00006 -0.00002 -0.00003 0.00001 2.36782 2.37946 2.72284 2.64860 2.70360 2.62785 2.60293 2.83650 2.60431 2.83449 2.35493 2.36227 2.91835 2.95098 2.92776 2.09053 2.94322 2.08300 2.09032 2.92227 2.08660 2.08420 2.89605 2.08581 2.09674 2.87404 2.92483 2.09607 2.09831 2.86994 2.08632 2.08862 2.67464 2.67866 2.65554 2.66923 2.06202 2.66667 2.65981 2.06660 2.06524 2.87875 2.08758 2.08773 2.87902 2.08780 2.08788 2.08844 2.08447 2.08454 2.08848 2.08438 2.08437 2.04765 2.16002 2.00227 2.00285 1.82371 1.98468 2.00287 1.89899 1.87618 1.87233 1.82981 1.94761 1.91601 1.94811 1.92632 1.89562 1.82194 1.90670 1.96043 1.92313 1.96547 1.88554 1.83403 2.01232 1.94452 1.92759 1.87717 1.86486 2.18026 2.20538 1.89753 2.11444 2.15485 2.01389 1.98226 1.89193 1.87004 1.94885 1.92008 1.84391 1.95350 1.90725 1.90042 1.91436 1.93443 1.85089 2.12043 2.10780 2.05477 2.08744 2.05223 2.14076 2.08922 2.09238 2.10159 2.19254 1.96551 2.12511 2.08200 2.08805 2.11314 2.07447 2.08336 2.12535 1.85547 2.20894 2.21877 1.84647 2.23525 2.20146 1.85628 1.88688 1.88801 1.96674 1.96763 1.89492 1.85555 1.88869 1.88837 1.96744 1.96704 1.89351 1.91240 1.93576 1.93723 1.89123 1.89215 1.89392 1.91293 1.93641 1.93623 1.89212 1.89215 1.89288 1.40254 -1.81652 -3.08595 0.05619 -0.02713 3.12244 3.12975 -0.01190 3.13532 -0.00683 -3.13411 -1.01777 1.03107 3.14013 -0.00141 3.12887 1.01113 -1.03722 0.48533 2.59684 -1.58379 -1.58289 0.52862 2.63117 2.53541 -1.63626 0.46629 2.98208 -0.16534 -1.17546 1.96031 0.84681 -2.30061 0.23494 -2.91204 -1.78955 1.34665 2.46888 -0.67809 -0.63067 1.42595 -2.76535 -2.74185 -0.68524 1.40665 1.43147 -2.79510 -0.70322 0.52010 2.64651 -1.50764 -1.52521 0.60120 2.73024 2.65147 -1.50531 0.62373 2.91401 -0.22165 0.73335 -2.40231 -1.29565 1.85187 0.19843 2.37523 -1.92553 -2.93764 -0.76084 1.22159 -3.00372 1.15539 -0.85899 1.13363 -0.99044 -3.00482 -0.90789 -3.03195 1.23685 1.21461 -1.90611 -2.94860 0.21387 -0.91071 2.25176 -0.05097 -3.11101 3.07035 0.01032 3.11462 -0.02671 -0.00685 3.13499 -3.06895 0.07084 -0.00736 3.13243 -3.13216 0.00077 0.00918 -3.14108 3.13631 -0.00484 0.00234 -3.13881 0.00084 -3.14120 -3.13892 0.00222 3.14150 1.05435 -1.05247 1.07709 -1.01006 -3.11688 -1.07540 3.12063 1.01381 3.14073 1.05173 -1.05354 -1.07591 3.11827 1.01301 1.07480 -1.01420 -3.11947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.002129 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.451868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 25 25 25 26 26 26 27 27 27 28 28 28 13 14 18 23 20 24 23 25 24 26 23 24 10 13 14 29 11 30 31 12 32 33 13 34 35 15 16 36 37 17 38 39 18 19 21 20 40 22 22 41 42 27 43 44 28 45 46 47 48 49 50 51 52 1.253 1.2591 1.4409 1.4016 1.4307 1.3906 1.3774 1.5011 1.3782 1.4999 1.2462 1.2501 1.5443 1.5617 1.5494 1.1062 1.5575 1.1023 1.1061 1.5465 1.1042 1.1029 1.5324 1.1037 1.1095 1.5209 1.5478 1.1092 1.1103 1.5188 1.104 1.1053 1.4154 1.4174 1.4052 1.4125 1.0912 1.4111 1.4075 1.0936 1.0929 1.5234 1.1047 1.1048 1.5235 1.1048 1.1049 1.1052 1.103 1.1031 1.1052 1.103 1.103 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 18 20 23 24 10 10 10 13 13 14 9 9 9 11 11 30 10 10 10 12 12 32 11 11 11 13 13 34 1 1 9 2 2 9 14 14 14 16 16 36 15 15 15 17 17 38 16 16 18 3 3 17 17 17 20 4 4 19 18 18 22 20 20 21 3 3 5 4 4 6 5 5 5 27 27 43 6 6 6 28 28 45 25 25 25 47 47 48 26 26 26 50 50 51 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 23 24 25 26 13 14 29 14 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 9 12 12 9 15 15 16 36 37 36 37 37 17 38 39 38 39 39 18 19 19 17 21 21 20 40 40 19 22 22 22 41 41 21 42 42 5 7 7 6 8 8 27 43 44 43 44 44 28 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.3327 123.7535 114.7333 114.7441 104.4899 113.7184 114.7519 108.7908 107.5118 107.2762 104.8442 111.5946 109.7774 111.612 110.3736 108.6076 104.386 109.2481 112.3215 110.1903 112.615 108.0329 105.0833 115.2896 111.4175 110.4472 107.5511 106.8484 124.9216 126.3546 108.723 121.136 123.4677 115.3955 113.5769 108.3973 107.15 111.6569 110.0084 105.6531 111.9368 109.2603 108.8802 109.687 110.8404 106.0531 121.4982 120.762 117.7296 119.5956 117.5909 122.6561 119.7009 119.8877 120.4115 125.6303 112.6016 121.7668 119.2915 119.6398 121.0686 118.8528 119.3726 121.7745 106.3228 126.5519 127.1253 105.7875 128.0742 126.1383 106.366 108.1089 108.1769 112.6811 112.7299 108.5731 106.3131 108.2112 108.1965 112.7252 112.7066 108.4911 109.5811 110.9082 110.9889 108.3584 108.4118 108.5159 109.5969 110.9494 110.9409 108.4126 108.4123 108.4531 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 18 18 24 24 20 20 25 25 23 23 23 26 26 24 24 24 13 13 13 14 14 14 29 29 29 10 10 14 14 29 29 10 10 13 13 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 2 2 2 9 9 9 14 14 14 36 36 36 37 37 37 15 15 38 38 39 39 16 16 19 19 16 16 18 18 3 3 17 17 17 17 40 40 4 4 19 19 18 18 41 41 5 5 5 43 43 43 44 44 44 6 6 6 45 45 45 46 46 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 18 18 23 23 20 20 24 24 23 23 25 25 25 24 24 26 26 26 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 17 21 5 7 19 22 6 8 3 7 27 43 44 4 8 28 45 46 11 30 31 11 30 31 11 30 31 1 12 1 12 1 12 2 15 2 15 2 15 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 9 1 9 1 9 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 19 18 19 18 19 3 21 3 21 20 40 20 40 22 41 22 41 4 22 4 22 21 42 21 42 20 42 20 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 80.352 -104.0859 -176.7927 3.2221 -1.539 178.881 179.31 -0.6894 179.6176 -0.3973 -179.5716 -58.3154 59.0774 179.9189 -0.0817 179.2617 57.9275 -59.4341 27.7968 148.7746 -90.7604 -90.6884 30.2894 150.7544 145.2727 -93.7494 26.7155 170.8557 -9.4602 -67.3564 112.3277 48.5116 -131.8043 13.4531 -166.8653 -102.534 77.1477 141.4463 -38.872 -36.1292 81.7087 -158.4358 -157.0956 -39.2577 80.5978 82.0243 -160.1378 -40.2823 29.8014 151.6379 -86.3789 -87.3882 34.4483 156.4315 151.9153 -86.2482 35.735 166.9682 -12.7102 42.0317 -137.6467 -74.2225 106.0991 11.3666 136.0819 -110.3264 -168.3068 -43.5914 70.0003 -172.1123 66.1902 -49.2188 64.9456 -56.7519 -172.1609 -52.0256 -173.7231 70.8679 69.6042 -109.2074 -168.9438 12.2446 -52.1707 129.0177 -2.9304 -178.2582 175.9159 0.5881 178.4515 -1.5223 -0.4038 179.6224 -175.8264 4.0648 -0.4101 179.4811 -179.483 0.061 0.4906 -179.9654 179.7246 -0.2573 0.1261 -179.8557 0.0425 -179.9761 -179.8471 0.1343 179.9971 60.4099 -60.2988 61.7136 -57.8736 -178.5823 -61.6092 178.8035 58.0949 179.9534 60.2629 -60.3618 -61.6472 178.6623 58.0376 61.5825 -58.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1642880 0.0878258 0.0603367 -18.77519 -18.76434 -18.75648 -10.08359 -10.08197 -9.99578 -9.98693 -9.97126 -9.96909 -9.96396 -9.96283 -9.92434 -9.91663 -9.91653 -9.91473 -9.91336 -9.91246 -9.91242 -9.90374 -9.90109 -9.90071 -9.89800 -9.89621 -1.07691 -1.07456 -1.00722 -1.00487 -0.98247 -0.96965 -0.96718 -0.96532 -0.80335 -0.79085 -0.74390 -0.73313 -0.72403 -0.70484 -0.69361 -0.67913 -0.64156 -0.63596 -0.61473 -0.60327 -0.57504 -0.56545 -0.54783 -0.54427 -0.52146 -0.51498 -0.51446 -0.50148 -0.48143 -0.47761 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22.34531 22.35478 22.40991 22.48465 22.49021 22.50636 22.52334 22.54723 22.58221 22.61747 22.61888 22.61924 22.63786 22.66745 22.67512 22.67757 22.70022 22.70218 22.80072 41.49079 41.49432 41.50363 41.50661 41.54189 41.54968 41.56159 41.56317 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 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0.00482 0.06164 -0.06166 -0.00512 0.01566 0.00131 -0.00514 0.00497 0.01837 -0.14156 -0.00064 -0.00244 0.00299 0.00035 0.00110 0.00086 -0.00225 0.00213 -0.00150 -0.00289 0.00005 0.00151 -0.00359 0.00262 -0.00025 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.4913 -1.3316 4.3935 4.6171 -127.4795 -155.7870 -173.2516 20.8977 -5.0785 8.0908 24.6932 -3.6143 -21.0789 20.8977 -5.0785 8.0908 91.5173 -157.8770 -3.8101 10.9426 56.1222 81.8146 3.0887 0.1017 63.2847 -67.8079 -12178.8257 -7197.2907 -746.3971 397.5950 241.7191 496.3620 167.9836 -10.9053 -16.7632 -2999.2979 -2573.4353 -1401.4551 190.5912 -79.2317 -49.7366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1806159 0.0844652 0.0607738 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= 300 300 300 301 302 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 17464 LenP2D= 51799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.67D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1375.88444707765 -1375.68815450056 0.196292577090 -1376.34568012826 -0.657525627705 -1376.30722829428 0.038451833982 -1376.47363758863 -0.166409294352 -1376.57837596665 -0.104738378021 -1376.57945312617 -0.001077159512 -1376.57975574378 -0.000302617612 -1376.57979507018 -0.000039326403 -1376.58006678297 -0.000271712787 -1376.58007021361 -0.000003430639 -1376.58006042130 0.000009792308 -1376.58007556365 -0.000015142354 -1376.58007594482 -0.000000381166 -1376.58007595180 -0.000000006986 -1376.58007595207 -0.000000000262 -1376.58007595220 -0.000000000136 -1376.58007595220 0.000000000004 -1376.58007595 18 1.372138208117e+03 -8.325504455304e+03 3.023851146109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. -1.93300446e-01 -5.23878904e-01 1.72854867e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020478807 0.029396271 -0.027914655 -0.019448765 -0.014573162 -0.037651503 -0.046055842 -0.019324674 0.013976686 0.047118000 0.021482375 -0.013072182 0.006125772 0.023730860 0.026831227 -0.006256697 -0.023509493 -0.026577137 0.015136253 -0.009073437 -0.026763735 -0.015666375 0.009967655 0.027646589 0.001490307 0.008496151 0.017645998 -0.002373429 -0.011949969 0.015765715 -0.015327410 -0.007011352 0.003820420 -0.002747413 -0.013323100 0.000334524 -0.009102537 0.004538222 -0.001389218 0.021714037 0.003290440 0.017395875 -0.006183969 -0.003243747 -0.005546767 0.001931934 -0.002895250 -0.007525499 -0.016414664 0.009800120 -0.009934648 0.043136856 0.012391914 -0.004859113 0.006106247 0.003152765 -0.001620657 -0.037628015 -0.016602523 0.009626070 0.002773363 -0.006310262 0.004924031 0.007715743 -0.006954071 0.004819671 -0.009967962 0.004198494 0.015563320 0.009839069 -0.006256540 -0.017479051 -0.015346785 -0.022193983 -0.016402103 0.015238428 0.021827176 0.016247285 -0.001005003 0.005788198 0.009041429 0.001025313 -0.005799544 -0.008964164 0.007029371 0.001847219 0.002051382 0.002165423 -0.005530323 0.003546220 0.001615075 0.001823269 0.005641944 -0.001304666 -0.003311430 -0.003954863 -0.004524666 -0.003074523 0.004387239 -0.002684228 0.007572822 -0.004703894 -0.003829033 0.007626149 0.003143756 0.005214311 0.004808504 0.004244399 0.001682286 -0.001014011 0.008811519 -0.000115798 0.003751562 -0.002918792 -0.005413941 -0.002031715 0.001510787 -0.000031334 0.004184964 -0.003580414 -0.001892305 -0.004675197 0.002848125 0.005759414 -0.001053086 0.001017464 0.002462982 0.001121532 -0.007411322 0.005836215 -0.003794597 -0.003879664 -0.002528422 -0.001124407 0.007474803 -0.005757524 0.003907267 0.003850568 -0.001841152 -0.004307264 -0.004255944 -0.004815377 0.004166410 -0.000894779 0.000717124 -0.003912542 0.005058887 0.001871604 0.004353718 0.004273688 -0.000616715 0.003855307 -0.005026760 0.004696089 -0.004229164 0.000827242 0.047118000 0.012762406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1376.61957393045 -1376.61952992210 0.000044008353 -1376.61966210673 -0.000132184633 -1376.61966790267 -0.000005795942 -1376.61966423069 0.000003671983 -1376.61966859844 -0.000004367746 -1376.61966873767 -0.000000139235 -1376.61966873805 -0.000000000373 -1376.61966873816 -0.000000000111 -1376.61966873821 -0.000000000056 -1376.61966874 10 1.370262459051e+03 -8.297052595965e+03 3.011195856700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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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105.846701 105.845541 105.844743 105.842400 105.841728 105.841480 1.370262459051D+03 PT43680.300S 2017-07-29T19:22:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13248 0.85917 0.97815 0.83749 1.31026 1.06754 1.01293 0.39290 0.28557 0.27186 1.13249 0.85917 0.97532 0.85627 1.17603 1.15261 1.06061 0.35550 0.37588 0.23255 1.13223 0.85942 0.94139 0.89046 1.12203 1.15245 1.20296 0.26253 0.31424 0.37531 1.13223 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13254 0.85912 0.97940 0.85470 1.06325 1.30988 0.99429 0.24213 0.41777 0.33155 1.13254 0.85914 0.97767 0.86501 1.25299 1.04706 1.06585 0.40197 0.36801 0.22923 1.13232 0.85935 0.94395 0.91062 1.09891 1.17451 1.16551 0.29106 0.35952 0.35373 1.13230 0.85937 0.94766 0.88388 1.11578 1.10689 1.22519 0.30928 0.27328 0.41165 1.13240 0.85927 0.95556 0.88650 1.04993 1.18322 1.18318 0.23396 0.37071 0.38706 1.13241 0.85926 0.95643 0.88639 1.04058 1.13782 1.23657 0.22711 0.33000 0.43001 1.13255 0.85913 0.97760 0.85490 1.20122 1.12624 1.04961 0.38866 0.39608 0.25355 1.13254 0.85917 0.97586 0.85566 1.18884 1.13329 1.05945 0.35101 0.35019 0.35516 1.17429 0.81397 0.72428 0.64939 0.87573 0.86498 0.90654 0.01975 0.07849 0.17975 1.17429 0.81424 0.72232 0.65399 0.85590 0.89812 0.90716 0.11791 0.15828 0.16831 1.17429 0.81430 0.72417 0.62505 0.90491 0.84475 0.90934 0.19756 0.08553 0.16545 1.17426 0.81420 0.72758 0.63414 0.87788 0.90071 0.90278 0.11786 0.14468 0.19678 1.17477 0.81378 0.79855 0.37548 0.83597 0.89374 0.68227 0.07035 0.07495 0.15465 1.17471 0.81376 0.79272 0.38109 0.88771 0.70543 0.83396 0.05234 0.13788 0.02064 1.17423 0.81408 0.72209 0.67490 0.85760 0.93105 0.90336 0.08524 0.20482 0.16799 1.17421 0.81415 0.71781 0.70923 0.87074 0.92852 0.89063 0.11463 0.22608 0.13348 1.17439 0.81383 0.75441 0.40900 0.91707 0.86440 0.80284 -0.13408 -0.13734 0.07852 1.17440 0.81383 0.76506 0.37552 0.77551 0.87965 0.88589 -0.04047 0.05270 0.14136 1.17432 0.81395 0.74675 0.59109 0.88837 0.91856 0.83059 0.07812 0.23943 0.24785 1.17446 0.81398 0.77343 0.32315 0.76891 0.88483 0.87417 -0.02283 -0.03827 0.11417 1.17436 0.81404 0.75173 0.55184 0.90460 0.90094 0.82112 0.01036 0.18394 0.21651 1.17434 0.81408 0.74912 0.57353 0.93962 0.86916 0.82020 0.13356 0.11915 0.20664 1.17453 0.81425 0.80746 0.14235 0.81717 0.79538 0.83336 0.09413 0.13677 0.10917 1.17451 0.81428 0.80752 0.14002 0.83343 0.81199 0.80559 0.07039 0.11724 0.14104 1.17446 0.81420 0.75206 0.60753 0.86067 0.87087 0.83867 0.06919 0.14120 0.10276 1.17446 0.81420 0.75205 0.60808 0.89507 0.75932 0.91605 0.06194 0.09535 0.16071 1.17421 0.81436 0.72636 0.68317 0.87647 0.93024 0.91630 0.14087 0.21695 0.19091 1.17421 0.81436 0.72630 0.68349 0.85784 0.93211 0.93310 0.11441 0.21395 0.21947 0.50795 0.21626 0.51082 0.23756 0.51417 0.26947 0.51226 0.23798 0.51490 0.25675 0.50749 0.23554 0.50446 0.25189 0.50230 0.20045 0.50215 0.21826 0.51300 0.24632 0.50867 0.23262 0.50512 0.18271 0.51101 0.23248 0.51025 0.22132 0.51268 0.24927 0.51310 0.25353 0.51291 0.25311 0.51304 0.25356 0.50667 0.27872 0.50834 0.25796 0.50830 0.25793 0.50672 0.27987 0.50819 0.25665 0.50819 0.25679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.184637 -0.199472 -0.289484 -0.265287 -0.241811 -0.236566 -0.239526 -0.261169 -0.287175 -0.470522 -0.445335 -0.490881 0.125484 0.199764 -0.535368 -0.579479 0.456965 0.176550 -0.529041 0.334005 -0.329438 -0.399405 0.275431 0.284016 -0.231607 -0.237221 -0.669844 -0.669249 0.275789 0.251622 0.216365 0.249754 0.228354 0.256977 0.243652 0.297247 0.279598 0.240674 0.258710 0.312173 0.256508 0.268425 0.238045 0.233370 0.233975 0.233405 0.214606 0.233701 0.233771 0.213410 0.235157 0.235016 0.00000 -7.50375888e-01 9.37853980e-02 3.82138204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9073 0.2384 0.9713 2.1536 -120.3852 -146.7484 -169.9751 11.7504 -7.4979 -6.0544 25.3177 -1.0455 -24.2722 11.7504 -7.4979 -6.0544 59.8485 -43.1375 -81.1729 -47.9992 121.9952 -37.6894 10.2027 7.9368 -38.1353 -40.7526 -12663.1187 -6294.6246 -823.3102 104.1242 -102.0447 -278.0296 -106.7161 345.5476 -33.7572 -2705.8783 -2517.9497 -1326.8965 -13.1280 197.8285 -211.5235 0 -1376.6196687 6.491E-9 2.112E-5 18.8230849,-0.7773196,-18.0457653,8.736155,-5.5744702,-4.5012857 C01 [X(C20H24O8)] -0.7503759 0.0937854 0.3821382 @ -0.000025901 -0.000033727 -0.000010186 0.000006053 0.000004963 -0.000016117 0.000059568 -0.000042922 0.000017911 0.000031868 0.000024009 -0.000052337 0.000011907 0.000000144 0.000038781 -0.000002775 -0.000002260 -0.000024851 0.000010886 -0.000019528 0.000008881 -0.000001158 0.000011671 -0.000003514 0.000026955 0.000027117 -0.000015707 0.000023868 0.000026983 0.000012494 -0.000038165 0.000001310 -0.000016854 0.000055985 -0.000016592 -0.000015577 0.000040503 0.000002796 0.000016160 0.000014823 -0.000001311 0.000005901 -0.000032110 0.000030490 0.000029701 -0.000002867 -0.000009777 -0.000027562 -0.000044883 -0.000009865 -0.000003978 -0.000104051 -0.000002613 -0.000021168 0.000006122 0.000002117 -0.000063853 0.000005908 0.000008122 0.000058466 -0.000002071 -0.000013578 0.000027837 0.000003856 0.000017834 -0.000004417 -0.000019684 0.000038607 -0.000032135 -0.000009356 -0.000044336 0.000040828 -0.000005057 -0.000012831 -0.000032996 -0.000000795 0.000003356 0.000020563 0.000004284 0.000017247 0.000019954 0.000001599 0.000004592 -0.000008894 -0.000021181 -0.000020633 0.000032080 -0.000000556 0.000001445 -0.000014914 -0.000016118 -0.000011369 0.000001213 -0.000000282 0.000002354 0.000001880 0.000000990 -0.000004723 0.000013098 -0.000028182 -0.000001096 -0.000032166 -0.000002574 0.000004400 0.000010229 0.000003882 -0.000010619 -0.000005550 -0.000005727 -0.000015127 0.000023215 0.000014361 0.000014254 -0.000010783 0.000017610 0.000000159 0.000006641 -0.000005472 0.000016480 0.000015634 0.000001679 0.000001832 0.000002199 -0.000002331 -0.000002157 0.000004493 0.000008768 0.000014049 -0.000002579 0.000008934 -0.000004161 0.000004761 -0.000005779 0.000008770 -0.000009155 0.000005600 -0.000005690 -0.000004369 0.000013589 -0.000004199 0.000000370 -0.000008897 -0.000003669 0.000005686 -0.000002781 0.000001929 0.000013399 0.000004640 0.000002458 -0.000001767 0.000005869 0.000001636 -0.000000258 -0.000001350 0.000001662 -0.000000688 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103559 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30591.inp" -scrdir="/scratch/" chk=000103559-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103559 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000058 0.073411 0.023978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2538.9745890147 328 768 328 104 104 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 52 52 52 1.00e+00 60 F C20H24O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:28,27,26,25,11,10,12,16,22,15,21,19,17,20,9,13,14,18,24,23,1,2,8,7,6,5,4,3/CRV:9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:52O1O1OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s11;s1s9s12;s2s9;s14;s15;s16;s3s17;s17;s4s19;s18;s20s21;s3s5s7;s4s6s8;s5;s6;s25;s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1806159 0.0844652 0.0607738 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= 23436 NPrTT= 119976 LenC2= 17464 LenP2D= 51799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.67D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1375.94983459626 -1375.66198456373 0.287850032533 -1376.36433841332 -0.702353849589 -1376.33682098186 0.027517431457 -1376.51907232090 -0.182251339037 -1376.61607406779 -0.097001746894 -1376.61904473917 -0.002970671374 -1376.61941295394 -0.000368214772 -1376.61946726851 -0.000054314574 -1376.61959640641 -0.000129137894 -1376.61958887898 0.000007527426 -1376.61960203994 -0.000013160964 -1376.61960484802 -0.000002808076 -1376.61960518807 -0.000000340054 -1376.61960519747 -0.000000009392 -1376.61960519774 -0.000000000278 -1376.61960519782 -0.000000000075 -1376.61960519787 -0.000000000053 -1376.61960520 18 1.370262850094e+03 -8.297053389898e+03 3.011196345592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652332 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= 600000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 4.19D+02 7.22D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.41D+02 3.80D+00. 156 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 8.45D-01 1.19D-01. 156 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 5.27D-04 1.57D-03. 103 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 7.62D-08 1.93D-05. 12 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 7.25D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.85D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 742 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.921 -19.158 242.417 11.147 15.219 176.517 491.334 -27.497 395.029 34.703 36.141 362.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9080S 2017-07-29T20:01:13.000+02:00 -18.82954 -18.82211 -18.81748 -18.81702 -18.77370 -18.77280 -18.77048 -18.76712 -10.08137 -10.07676 -10.00429 -9.99976 -9.98275 -9.97212 -9.96619 -9.96603 -9.93097 -9.92670 -9.92170 -9.91913 -9.91431 -9.91419 -9.90794 -9.90637 -9.90563 -9.90469 -9.90127 -9.90024 -1.05534 -1.05121 -0.97810 -0.97370 -0.97005 -0.96196 -0.94964 -0.94716 -0.79765 -0.77391 -0.73694 -0.72233 -0.71388 -0.69734 -0.68996 -0.67186 -0.63447 -0.62988 -0.60803 -0.59104 -0.57074 -0.55614 -0.53997 -0.53630 -0.51312 -0.50396 -0.49519 -0.49335 -0.47111 -0.46155 -0.45322 -0.45090 -0.44427 -0.43040 -0.42816 -0.42204 -0.41568 -0.41336 -0.41023 -0.40600 -0.39978 -0.39419 -0.38342 -0.38187 -0.37765 -0.37570 -0.36928 -0.36629 -0.36001 -0.35868 -0.35481 -0.34797 -0.34681 -0.34146 -0.33542 -0.33256 -0.32948 -0.32590 -0.32166 -0.31750 -0.31632 -0.31499 -0.31267 -0.30929 -0.30267 -0.29463 -0.29109 -0.27119 -0.26703 -0.26549 -0.24731 -0.24601 -0.23626 -0.21821 -0.21478 -0.20727 -0.08874 -0.06003 -0.05493 -0.04814 -0.03345 -0.02078 0.02083 0.02345 0.07198 0.07386 0.07731 0.08212 0.08639 0.08953 0.09519 0.09740 0.10053 0.10307 0.10551 0.11290 0.12062 0.12181 0.12636 0.13216 0.14318 0.14643 0.14854 0.15262 0.15601 0.15734 0.15798 0.15932 0.16155 0.16407 0.16652 0.17170 0.17841 0.18277 0.18340 0.18437 0.18674 0.18951 0.19346 0.19625 0.20284 0.20681 0.21264 0.21790 0.22413 0.22499 0.22847 0.23537 0.23981 0.25145 0.25484 0.25709 0.26341 0.26552 0.26628 0.27058 0.27208 0.27402 0.27711 0.28328 0.28610 0.28809 0.29294 0.29613 0.29876 0.30838 0.31453 0.31630 0.32570 0.32989 0.33619 0.34645 0.35146 0.35577 0.35758 0.36149 0.36792 0.37052 0.37685 0.38585 0.39409 0.39847 0.40417 0.41349 0.41469 0.41787 0.42307 0.42850 0.43140 0.43467 0.43936 0.44868 0.45923 0.46054 0.46290 0.46775 0.47942 0.48239 0.49067 0.50199 0.50707 0.51847 0.52055 0.52655 0.53300 0.53964 0.54968 0.55465 0.56679 0.58936 0.61015 0.61570 0.61778 0.63213 0.64368 0.65511 0.66762 0.67395 0.68771 0.69970 0.71035 0.73496 0.75290 0.76483 0.77581 0.79229 0.79743 0.80550 0.81996 0.82413 0.82708 0.83235 0.83688 0.84478 0.85107 0.85697 0.86991 0.87307 0.87866 0.88484 0.88993 0.90781 0.91329 0.92833 0.93275 0.94143 0.95148 0.96301 0.96878 0.97995 0.99379 1.01428 1.02495 1.02930 1.03954 1.05427 1.05978 1.05990 1.07467 1.07513 1.07644 1.07911 1.08351 1.08841 1.10314 1.10819 1.12836 1.15568 1.15929 1.18656 1.19628 1.22501 1.24997 1.25402 1.26144 1.27498 1.30367 1.31688 1.33511 1.35454 1.37458 1.39842 1.44536 1.45988 1.63744 1.64526 1.66094 1.67822 1.70886 1.71862 1.75546 1.78329 22.30147 22.34857 22.35156 22.39713 22.48272 22.48495 22.50215 22.52316 22.54087 22.58053 22.61040 22.61119 22.61461 22.64154 22.64627 22.65170 22.66741 22.69075 22.70938 22.78302 41.47772 41.49740 41.50323 41.51724 41.52159 41.52951 41.54779 41.55040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.184623 -0.199362 -0.289456 -0.265320 -0.241741 -0.236576 -0.239505 -0.261208 -0.287199 -0.470453 -0.445493 -0.490650 0.125457 0.199522 -0.535409 -0.579511 0.457584 0.176337 -0.529329 0.334230 -0.329469 -0.399351 0.275208 0.284038 -0.231686 -0.237305 -0.669830 -0.669291 0.275798 0.251658 0.216389 0.249779 0.228362 0.256939 0.243583 0.297260 0.279599 0.240646 0.258714 0.312113 0.256537 0.268426 0.238081 0.233366 0.233993 0.233436 0.214616 0.233703 0.233771 0.213421 0.235168 0.235033 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.184623 -0.199362 -0.289456 -0.265320 -0.241741 -0.236576 -0.239505 -0.261208 -0.011401 -0.002406 0.032648 0.009873 0.125457 0.199522 0.041449 -0.080151 0.457584 0.176337 -0.217216 0.334230 -0.072932 -0.130925 0.275208 0.284038 0.239761 0.230125 0.012259 0.014332 0.00000 7.42441066e-01 2.27902006e-01 -3.38786895e-01 3.30920557e+02 -1.91578608e+01 2.42416738e+02 1.11473827e+01 1.52186655e+01 1.76517256e+02 -11.2354 -5.8643 -3.8051 -0.0003 0.0008 0.0009 5.0254 11.0575 19.0834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1097 10.6629 19.0731 23.4464 30.2277 30.8381 46.1897 53.5046 57.9441 63.1807 74.4517 75.9105 86.7775 96.0259 124.0100 127.7233 141.7956 147.4768 157.6318 179.9909 183.7076 206.6014 227.8390 248.6338 249.6705 259.3339 284.3229 297.9242 326.4515 335.5040 358.4087 372.1624 383.8485 406.1774 431.3941 461.4681 469.4633 470.9104 542.5679 548.0955 579.7324 581.4619 601.6224 607.9926 658.6542 670.4672 682.5827 684.7204 690.5494 728.6600 737.3021 747.4597 764.1845 802.6331 803.4055 809.8198 816.1539 817.6860 829.8880 834.0371 844.0032 896.8961 901.5465 906.8613 926.0774 952.3894 956.5219 970.0633 980.5678 996.6051 1012.4955 1029.8914 1033.4076 1038.9976 1069.0790 1086.3202 1090.8603 1104.7936 1113.4999 1114.3471 1134.7636 1137.4997 1137.9484 1138.1926 1147.9035 1150.9708 1159.8637 1170.3012 1175.5690 1205.2756 1231.2544 1243.8434 1253.6127 1254.4016 1257.9689 1260.9479 1270.2469 1280.3834 1303.0939 1317.3462 1319.7001 1354.7592 1360.2994 1360.5651 1383.8975 1402.2044 1404.5223 1415.4101 1426.5039 1438.0184 1458.9198 1462.1624 1462.3810 1473.6265 1473.8372 1474.7566 1481.6868 1485.5592 1487.1314 1487.6795 1599.2855 1609.6331 1619.5732 1627.7508 1645.3348 1649.5022 2965.6723 2984.1440 2998.9610 2999.8131 3006.1561 3012.5147 3012.8478 3013.7418 3013.7796 3021.9977 3026.3772 3068.1007 3071.0778 3074.3097 3075.5131 3081.5363 3094.0684 3095.7953 3096.4611 3112.6039 3113.2586 3164.1492 3185.3359 3192.1575 5.1230 5.2260 4.1386 3.9317 4.9039 4.6383 4.4219 6.5984 4.6709 4.7928 2.7694 3.9151 4.2355 3.5774 3.3843 3.1986 3.9969 3.6987 4.3731 3.2140 3.0395 4.4248 5.5591 1.2204 1.2562 5.3086 3.9896 2.8627 8.8978 4.3418 4.8340 3.7805 4.5696 4.5253 4.9785 3.0424 3.2219 3.5048 2.5641 4.6228 4.9735 7.0664 3.1479 4.2238 5.8918 4.7027 10.9134 9.6754 5.7467 5.8799 4.5744 3.0015 2.5518 1.0972 1.0977 2.9059 2.2126 1.9724 4.0685 2.1411 2.5004 2.7044 2.6996 2.0296 1.7804 1.7519 2.8468 2.3759 2.6967 2.0426 2.5368 2.8168 1.8644 2.7787 2.5525 2.0006 2.2682 1.8560 2.3508 2.2860 3.4976 2.1761 1.4542 1.4615 1.7122 1.3494 1.5566 6.6178 3.0204 1.4321 1.2683 2.8464 1.1328 1.1326 1.2914 1.4754 1.4792 1.3777 1.4414 1.3732 1.4125 1.6604 1.3636 1.3693 8.7237 1.2664 1.2650 3.8402 1.0794 1.0898 1.0899 1.0396 1.0393 1.2504 1.1200 1.4292 1.0926 1.3168 1.0710 1.0813 7.0090 8.1564 7.7596 10.8499 11.2146 11.8703 1.0610 1.0658 1.0359 1.0361 1.0667 1.0879 1.0581 1.0691 1.0582 1.0623 1.0817 1.0949 1.1017 1.1073 1.1072 1.1003 1.1049 1.0984 1.0984 1.1030 1.1028 1.0892 1.0975 1.0926 0.0003 0.0004 0.0009 0.0013 0.0026 0.0026 0.0056 0.0111 0.0092 0.0113 0.0090 0.0133 0.0188 0.0194 0.0307 0.0307 0.0473 0.0474 0.0640 0.0613 0.0604 0.1113 0.1700 0.0445 0.0461 0.2104 0.1900 0.1497 0.5587 0.2879 0.3659 0.3085 0.3967 0.4399 0.5459 0.3817 0.4184 0.4579 0.4447 0.8182 0.9848 1.4076 0.6713 0.9199 1.5059 1.2455 2.9959 2.6727 1.6146 1.8394 1.4651 0.9880 0.8780 0.4165 0.4174 1.1228 0.8683 0.7770 1.6509 0.8775 1.0494 1.2818 1.2928 0.9834 0.8996 0.9362 1.5346 1.3173 1.5277 1.1953 1.5322 1.7603 1.1731 1.7673 1.7188 1.3910 1.5903 1.3347 1.7173 1.6725 2.6536 1.6589 1.1095 1.1155 1.3293 1.0532 1.2338 5.3402 2.4593 1.2258 1.1328 2.5946 1.0489 1.0500 1.2041 1.3821 1.4062 1.3308 1.4421 1.4040 1.4494 1.7955 1.4866 1.4935 9.8437 1.4670 1.4703 4.5328 1.2941 1.3278 1.3667 1.3096 1.3096 1.5998 1.4334 1.8314 1.4133 1.7122 1.3955 1.4100 10.5623 12.4509 11.9920 16.9376 17.8872 19.0291 5.4983 5.5918 5.4893 5.4934 5.6797 5.8167 5.6588 5.7210 5.6631 5.7160 5.8370 6.0723 6.1219 6.1661 6.1705 6.1559 6.2322 6.2025 6.2051 6.2963 6.2974 6.4250 6.5608 6.5597 0.2086 0.2349 0.8654 0.4483 0.4190 1.2202 0.8902 0.7206 0.8263 0.4465 1.3241 4.3660 1.0180 2.6480 4.5798 5.3818 3.2511 2.1079 0.3351 6.2328 2.0876 4.8145 6.6072 0.7748 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