Gaussian 09 GINC-KIMIK2034 CBGUSER 000153335 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 406.25889999999976 0 1 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14100.inp" -scrdir="/scratch/" chk=000153335.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153335 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 32 16 16 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 11 11 12 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 28 28 29 29 29 8 9 10 11 21 25 15 17 44 18 45 27 29 24 46 50 28 43 13 14 30 31 15 32 33 19 20 16 17 18 22 23 24 34 26 35 22 23 36 37 27 28 38 39 27 40 41 42 47 48 49 1.631 1.4513 1.4516 1.7155 1.361 1.4268 1.246 1.363 0.9726 1.3629 0.9707 1.3623 1.4263 1.3624 0.9726 0.9859 1.4808 1.0287 1.5304 1.507 1.0977 1.0977 1.5379 1.0963 1.0969 1.3949 1.3949 1.4585 1.3948 1.395 1.3949 1.3948 1.3948 1.0874 1.3949 1.0869 1.3949 1.3949 1.0872 1.0865 1.3948 1.5177 1.0959 1.098 1.3948 1.0845 1.0953 1.0943 1.0951 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 10 21 17 18 27 24 1 1 1 28 13 13 13 14 14 30 12 12 12 15 15 32 12 12 19 3 3 13 15 15 17 4 4 16 5 5 16 14 14 24 14 14 26 2 2 22 17 17 21 18 18 21 7 7 19 2 2 2 28 28 38 20 20 27 6 6 24 11 11 11 25 25 41 6 6 6 47 47 48 1 1 1 1 1 1 2 4 5 6 7 8 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 10 11 10 11 11 25 44 45 29 46 50 28 43 43 14 30 31 30 31 31 15 32 33 32 33 33 19 20 20 13 16 16 17 18 18 16 22 22 16 23 23 24 34 34 26 35 35 22 23 23 21 36 36 21 37 37 19 27 27 28 38 39 38 39 39 27 40 40 24 26 26 25 41 42 41 42 42 47 48 49 48 49 49 107.71 107.4527 104.163 120.0637 108.7858 107.552 117.075 109.1137 110.6029 117.0283 109.0363 115.3277 117.627 116.023 113.1599 111.6975 109.9603 110.2953 109.8903 109.4624 105.3411 113.2694 109.9295 109.7076 107.57 108.4301 107.7642 119.9848 120.0115 120.0037 119.5778 120.5994 119.8228 119.9987 120.0014 119.9999 120.9624 119.0341 120.0035 120.9547 119.0435 120.0018 119.9959 119.8942 120.1098 119.996 120.6049 119.3991 119.9989 119.996 120.0052 119.9933 120.4976 119.5091 119.9963 118.0173 121.9634 119.449 120.5488 120.0021 109.3976 108.9952 111.6455 109.5807 107.8323 109.3651 119.9985 115.9426 124.0589 120.5539 119.4422 120.0039 109.6006 109.4184 109.1511 109.0697 110.4678 109.1157 107.1123 111.6244 111.6245 106.8589 106.8495 112.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 8 9 9 10 10 25 25 21 21 21 44 44 45 45 29 29 27 27 27 46 46 1 1 1 43 43 43 14 14 14 30 30 30 31 31 31 13 13 30 30 31 31 12 12 32 32 33 33 12 12 20 20 12 12 19 19 3 3 13 13 15 15 18 18 15 15 17 17 4 4 16 16 5 5 16 16 14 14 34 34 14 14 35 35 2 2 23 23 2 2 22 22 7 7 19 19 2 2 2 38 38 38 39 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 8 8 8 11 11 11 11 11 11 21 21 25 25 25 17 17 18 18 27 27 29 29 29 24 24 28 28 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 28 28 27 27 27 27 50 50 50 28 43 28 43 28 43 22 23 28 38 39 16 22 16 23 24 26 47 48 49 19 27 25 41 42 25 41 42 15 32 33 15 32 33 15 32 33 19 20 19 20 19 20 3 16 3 16 3 16 24 34 24 34 26 35 26 35 17 18 17 18 4 22 4 22 5 23 5 23 21 36 21 36 21 37 21 37 7 27 7 27 27 40 27 40 17 36 17 36 18 37 18 37 6 26 6 26 11 41 42 11 41 42 11 41 42 6 24 6 24 -62.2812 68.3854 -177.7002 48.8021 -89.7473 -65.8576 155.593 162.6457 24.0963 -150.0031 29.9956 150.273 -89.9271 30.9965 -179.8815 0.0998 0.8424 -179.1513 -179.9997 0.0177 -179.9962 63.3581 -63.3618 0.0582 179.9566 151.5137 31.9584 -87.3818 -68.8024 171.6423 52.3022 -179.6356 60.0028 -58.3307 -57.3543 -177.7159 63.9506 58.3939 -61.9676 179.6988 89.993 -89.9751 -32.3285 147.7035 -147.5585 32.4734 -31.1562 148.8135 90.537 -89.4933 -153.1771 26.7926 -179.9738 -0.1054 -0.0058 179.8627 179.9654 0.0859 -0.0027 -179.8822 -120.0723 59.9726 59.9584 -119.9968 0.0296 -179.9516 179.9847 0.0036 -0.0413 179.9523 -179.9965 -0.0029 -179.984 -0.0191 -0.0025 179.9624 179.9948 -1.7155 0.0011 178.2908 179.9105 0.0116 0.0423 -179.8566 0.0053 -179.9696 179.8863 -0.0886 179.9994 0.0342 0.0007 -179.9645 -179.9987 1.781 0.0 -178.2203 0.1108 -179.9067 -179.9914 -0.0089 -61.5382 58.2308 178.1559 179.0223 -61.2087 58.7164 60.0671 179.8362 -60.2388 179.9831 0.0005 -0.0441 179.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 16700 LenP2D= 50022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.60D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00096 0.00268 0.00348 0.00434 0.00537 0.00782 0.01319 0.01325 0.01397 0.01433 0.01548 0.01772 0.01934 0.02032 0.02148 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02163 0.02165 0.02171 0.02176 0.02186 0.02189 0.02194 0.02290 0.02419 0.03193 0.03870 0.04296 0.04411 0.05193 0.05484 0.05522 0.05604 0.05963 0.09043 0.09176 0.09508 0.09994 0.10712 0.11109 0.11148 0.12546 0.12663 0.12947 0.13107 0.13170 0.13598 0.13718 0.15231 0.15834 0.15931 0.15985 0.15989 0.16001 0.16002 0.16005 0.16010 0.16026 0.16081 0.16181 0.19172 0.21220 0.21375 0.21868 0.21911 0.22053 0.22295 0.22381 0.22725 0.23492 0.23619 0.24019 0.24553 0.24625 0.24887 0.24990 0.25016 0.25049 0.25098 0.25320 0.26294 0.28258 0.28662 0.29122 0.29315 0.30691 0.31597 0.32499 0.33322 0.33832 0.33923 0.33976 0.33986 0.34135 0.34159 0.34204 0.34210 0.34238 0.34271 0.34415 0.34949 0.35105 0.35163 0.35239 0.35269 0.35505 0.36586 0.40694 0.41366 0.41680 0.42325 0.42720 0.42873 0.42949 0.44559 0.45645 0.46206 0.46302 0.46493 0.46548 0.46594 0.46722 0.48285 0.50226 0.52075 0.52623 0.52654 0.52800 0.52855 0.54196 0.56237 0.66659 0.69704 0.82811 0.94476 1.38300 RFO step: Lambda=-4.19402038D-08. 1 2 0.00121285 0.00000078 0.00000064 0.00000037 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 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 3.53862 3.03997 3.03760 3.31625 2.63702 2.77228 2.46189 2.64995 1.87122 2.58335 2.00026 2.64746 2.76503 2.65448 1.87072 1.89148 2.78215 1.94055 2.92567 2.87519 2.08943 2.08702 2.87020 2.09245 2.09154 2.68360 2.66879 2.77508 2.71727 2.74928 2.64786 2.67436 2.66305 2.07859 2.67577 2.07159 2.68300 2.65873 2.06948 2.06260 2.69752 2.89353 2.09634 2.09500 2.66986 2.06776 2.08714 2.09401 2.07837 2.09406 2.09379 1.88253 1.89247 1.70286 2.14013 1.89975 1.89573 2.05987 1.92895 1.85071 2.04027 1.91827 1.89496 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0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00013 0.00009 -0.00001 0.00003 0.00004 -0.00002 -0.00007 0.00003 0.00005 0.00003 -0.00003 0.00005 0.00005 0.00015 0.00011 0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00002 0.00009 0.00002 -0.00001 -0.00002 -0.00012 0.00007 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00009 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00006 0.00001 -0.00002 -0.00002 -0.00007 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00219 0.00219 0.00220 0.00025 -0.00030 0.00039 -0.00016 0.00034 -0.00021 -0.00041 -0.00037 0.00109 0.00106 0.00102 -0.00004 0.00017 0.00057 0.00052 0.00017 0.00020 -0.00018 -0.00019 -0.00016 0.00005 0.00005 0.00030 0.00028 0.00024 0.00090 0.00089 0.00085 -0.00012 -0.00020 -0.00012 -0.00008 -0.00015 -0.00007 -0.00011 -0.00019 -0.00011 0.00107 0.00106 0.00100 0.00098 0.00107 0.00106 0.00019 0.00011 0.00032 0.00024 0.00017 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00036 0.00004 0.00044 0.00081 0.00060 0.00042 0.00021 -0.00072 -0.00067 -0.00036 -0.00031 -0.00023 0.00000 -0.00001 0.00022 0.00026 0.00027 0.00021 0.00022 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00006 -0.00028 -0.00010 -0.00032 -0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 3.53833 3.04002 3.03757 3.31610 2.63693 2.77232 2.46198 2.64994 1.87122 2.58337 2.00003 2.64747 2.76500 2.65452 1.87073 1.89147 2.78219 1.94052 2.92559 2.87519 2.08943 2.08703 2.87015 2.09245 2.09159 2.68357 2.66880 2.77501 2.71729 2.74934 2.64786 2.67432 2.66307 2.07859 2.67575 2.07159 2.68300 2.65877 2.06948 2.06260 2.69750 2.89345 2.09633 2.09501 2.66988 2.06776 2.08715 2.09399 2.07837 2.09407 2.09380 1.88239 1.89255 1.70285 2.14016 1.89979 1.89571 2.05979 1.92899 1.85076 2.04030 1.91824 1.89501 2.08800 1.94521 2.09464 1.94561 1.90131 1.90288 1.93530 1.92678 1.84914 1.97733 1.93008 1.93588 1.90095 1.90268 1.80910 2.10463 2.11977 2.05848 2.05523 2.07184 2.15611 2.19120 2.06498 2.02700 2.05564 2.09405 2.13350 2.10709 2.04770 2.12839 2.12226 2.08479 2.07608 2.11385 2.08731 2.08200 1.99675 2.17037 2.11606 2.08494 2.12865 2.06958 2.07649 2.05009 2.15659 2.14624 2.04280 2.09414 1.87221 1.92076 1.92171 1.90510 1.94608 1.89795 2.10640 2.08057 2.09620 2.02496 2.18699 2.07122 1.93385 1.88386 1.94605 1.90004 1.90962 1.88919 1.83172 1.94565 1.94485 1.91459 1.91475 1.91082 -1.14330 1.20904 -3.10952 1.31970 -1.25178 -0.63241 3.07929 -3.00141 0.71029 -3.10824 0.03787 3.08527 -1.12733 0.96463 -3.14032 -0.00074 0.00096 3.14072 3.12927 -0.00612 -3.13892 1.07286 -1.06774 0.01160 -3.12557 2.47495 0.39605 -1.67672 -1.28553 2.91876 0.84599 3.13202 0.99230 -1.00479 -1.00996 3.13351 1.13642 1.00046 -1.13925 -3.13635 1.42467 -1.68992 -0.69693 2.47167 -2.74080 0.42779 -0.01408 3.13080 2.14171 -0.99660 -2.17867 0.96620 -3.11254 0.04039 0.00298 -3.12728 3.11091 -0.03747 -0.00437 3.13043 3.13937 -0.00376 -0.00553 3.13453 -0.00393 3.13973 3.13917 -0.00036 0.00109 -3.13858 3.14129 0.00163 -3.14004 -0.00335 -0.00056 3.13613 3.14151 -0.00623 -0.00194 3.13351 -3.13548 0.00156 -0.00517 3.13188 0.00122 3.13677 -3.13360 0.00194 -3.13697 0.00937 0.00026 -3.13659 3.13775 0.00270 0.00097 -3.13408 -0.00324 3.13259 -3.14055 -0.00473 -1.25947 0.80966 2.87106 2.94304 -1.27102 0.79038 0.84580 2.91493 -1.30686 3.13861 0.00337 0.00312 -3.13212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.005025 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.274544e-08 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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 11 11 12 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 28 28 29 29 29 8 9 10 11 21 25 15 17 44 18 45 27 29 24 46 50 28 43 13 14 30 31 15 32 33 19 20 16 17 18 22 23 24 34 26 35 22 23 36 37 27 28 38 39 27 40 41 42 47 48 49 1.8726 1.6087 1.6074 1.7549 1.3954 1.467 1.3028 1.4023 0.9902 1.3671 1.0585 1.401 1.4632 1.4047 0.9899 1.0009 1.4723 1.0269 1.5482 1.5215 1.1057 1.1044 1.5188 1.1073 1.1068 1.4201 1.4123 1.4685 1.4379 1.4549 1.4012 1.4152 1.4092 1.0999 1.416 1.0962 1.4198 1.4069 1.0951 1.0915 1.4275 1.5312 1.1093 1.1086 1.4128 1.0942 1.1045 1.1081 1.0998 1.1081 1.108 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 8 9 9 10 21 17 18 27 24 1 1 1 28 13 13 13 14 14 30 12 12 12 15 15 32 12 12 19 3 3 13 15 15 17 4 4 16 5 5 16 14 14 24 14 14 26 2 2 22 17 17 21 18 18 21 7 7 19 2 2 2 28 28 38 20 20 27 6 6 24 11 11 11 25 25 41 6 6 6 47 47 48 1 1 1 1 1 1 2 4 5 6 7 8 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 10 11 10 11 11 25 44 45 29 46 50 28 43 43 14 30 31 30 31 31 15 32 33 32 33 33 19 20 20 13 16 16 17 18 18 16 22 22 16 23 23 24 34 34 26 35 35 22 23 23 21 36 36 21 37 37 19 27 27 28 38 39 38 39 39 27 40 40 24 26 26 25 41 42 41 42 42 47 48 49 48 49 49 107.8608 108.4303 97.5666 122.6206 108.8478 108.6174 118.0217 110.5209 106.0381 116.8989 109.9087 108.5731 119.6307 111.4435 120.0077 111.4734 108.9347 109.0273 110.8845 110.398 105.9509 113.2915 110.5801 110.9167 108.9167 109.0168 103.6607 120.5827 121.4566 117.9433 117.7571 118.7084 123.5342 125.5441 118.3149 116.141 117.7822 119.9789 122.2387 120.7286 117.324 121.9472 121.5964 119.4472 118.9533 121.1138 119.5947 119.2904 114.4022 124.3547 121.2426 119.4581 121.9634 118.5779 118.9723 117.4601 123.5666 122.9716 117.0436 119.9844 107.2712 110.0516 110.1084 109.1544 111.497 108.7451 120.6876 119.207 120.1045 116.0213 125.3041 118.6737 110.798 107.937 111.5014 108.8653 109.4172 108.2404 104.9491 111.4765 111.4301 109.698 109.7075 109.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 8 8 9 9 10 10 25 25 21 21 21 44 44 45 45 29 29 27 27 27 46 46 1 1 1 43 43 43 14 14 14 30 30 30 31 31 31 13 13 30 30 31 31 12 12 32 32 33 33 12 12 20 20 12 12 19 19 3 3 13 13 15 15 18 18 15 15 17 17 4 4 16 16 5 5 16 16 14 14 34 34 14 14 35 35 2 2 23 23 2 2 22 22 7 7 19 19 2 2 2 38 38 38 39 39 39 20 20 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 8 8 8 11 11 11 11 11 11 21 21 25 25 25 17 17 18 18 27 27 29 29 29 24 24 28 28 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 28 28 27 27 27 50 50 50 28 43 28 43 28 43 22 23 28 38 39 16 22 16 23 24 26 47 48 49 19 27 25 41 42 25 41 42 15 32 33 15 32 33 15 32 33 19 20 19 20 19 20 3 16 3 16 3 16 24 34 24 34 26 35 26 35 17 18 17 18 4 22 4 22 5 23 5 23 21 36 21 36 21 37 21 37 7 27 7 27 27 40 27 40 17 36 17 36 18 37 18 37 6 26 6 26 11 41 42 11 41 42 11 41 42 6 24 6 -65.632 69.147 -178.2881 75.599 -71.7049 -36.257 176.4391 -171.9875 40.7086 -178.0654 2.1911 176.7107 -64.6522 55.2108 -179.9247 -0.0521 0.0224 179.9201 179.2844 -0.3616 -179.8368 61.4813 -61.1676 0.6621 -179.0849 141.7869 22.6758 -96.083 -73.7071 167.1819 48.4231 179.4587 56.8664 -57.5633 -57.8618 179.5458 65.1162 57.3288 -65.2636 -179.6932 81.5664 -96.8859 -39.988 141.5598 -157.0979 24.4499 -0.8176 179.3751 122.6926 -57.1147 -124.8385 55.3541 -178.3336 2.3155 0.1718 -179.1791 178.2407 -2.1464 -0.251 179.3619 179.8751 -0.2357 -0.3193 179.5699 -0.2715 179.859 179.8371 -0.0324 0.104 -179.7889 180.0036 0.1107 -179.8977 -0.1924 -0.031 179.6743 179.9803 -0.3723 -0.1234 179.5241 -179.6513 0.0885 -0.2972 179.4426 0.0702 179.7242 -179.5439 0.1101 -179.7319 0.5527 0.0205 -179.6948 179.7823 0.1577 0.0554 -179.5692 -0.1862 179.4846 -179.9411 -0.2704 -72.1594 46.3906 164.5008 168.6253 -72.8247 45.2855 48.4646 167.0146 -74.8752 179.8306 0.1932 0.1797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.25889999999976 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175190 0.000000 10.067753 6.335376 0.000000 7.573383 4.763524 3.743923 0.000000 8.511549 4.763435 2.976929 4.799202 0.000000 13.849351 12.149893 8.440382 8.513899 9.845321 0.000000 12.327354 10.681467 7.626427 7.963667 8.225104 2.779763 0.000000 1.630998 5.114887 11.240509 9.029981 9.384114 15.220071 13.534039 0.000000 1.451323 4.108933 10.046026 7.347916 8.757495 14.269037 12.957504 2.491312 0.000000 1.451567 5.137475 10.511907 7.828744 9.090136 13.341119 11.849648 2.487431 2.514782 0.000000 1.715455 2.856507 8.654205 6.588977 6.882449 12.849448 11.177760 2.640479 2.579270 2.559632 0.000000 10.885842 7.853719 2.854400 4.567029 4.567554 5.658787 4.894435 12.155551 11.105690 10.962281 9.522441 0.000000 9.512936 6.511693 2.410335 3.072041 3.980675 6.384549 5.578534 10.834320 9.655051 9.627460 8.211541 1.530383 0.000000 11.478036 8.848685 4.324000 5.325331 5.903412 4.151814 3.655340 12.798974 11.766205 11.370521 10.208797 1.506978 2.513629 0.000000 9.092190 5.609217 1.246038 2.826787 2.826876 7.898505 6.958870 10.325876 9.136243 9.435755 7.709786 2.562614 1.537946 3.895732 0.000000 7.723709 4.150740 2.351577 2.399841 2.399896 8.860217 7.710799 8.924840 7.752759 8.166896 6.329031 3.853040 2.592965 5.053688 1.458477 0.000000 6.914811 3.658553 3.419432 1.362982 3.667709 9.111282 8.162290 8.250789 6.795619 7.321639 5.723077 4.665271 3.186862 5.641066 2.471184 1.394782 0.000000 7.443757 3.658420 3.016397 3.667851 1.362935 9.763278 8.291784 8.447255 7.589955 8.021717 5.894266 4.665635 3.658265 5.923704 2.471401 1.394996 2.416017 0.000000 11.402064 9.102296 5.281277 6.062049 6.252747 3.663885 2.381166 12.662655 11.853470 11.174526 10.128849 2.513522 3.339696 1.394887 4.704644 5.645670 6.236916 6.331024 0.000000 12.317438 9.752528 5.025841 5.735949 7.038508 3.655214 4.152029 13.715758 12.503720 12.170581 11.151688 2.513843 3.339872 1.394868 4.709558 5.923945 6.327740 6.958312 2.416044 0.000000 5.242174 1.361012 4.999256 3.652723 3.652659 11.007284 9.611546 6.317020 5.221000 5.984370 3.849909 6.521281 5.187142 7.563258 4.248205 2.789728 2.416020 2.415927 7.895542 8.463755 0.000000 5.632567 2.386771 4.628682 2.376772 4.152626 10.214899 9.115166 6.942650 5.454898 6.177564 4.487264 5.967089 4.499781 6.903176 3.750651 2.416007 1.394933 2.789818 7.357499 7.636218 1.394940 0.000000 6.270772 2.386709 4.339342 4.152682 2.376744 10.800433 9.231245 7.175162 6.417549 6.993272 4.703782 5.967282 4.845021 7.135926 3.750708 2.416069 2.789829 1.394815 7.437369 8.166311 1.394909 2.416143 0.000000 12.175590 10.208723 6.606687 7.048402 7.617982 2.394380 1.362363 13.460414 12.667578 11.802033 11.005000 3.796369 4.563437 2.415884 6.007791 6.910923 7.361767 7.642084 1.394793 2.789709 9.050377 8.442180 8.687646 0.000000 3.991609 1.426759 7.090685 5.945678 4.978930 12.707288 10.973319 4.555374 4.302254 5.000597 2.450351 8.478649 7.260469 9.458773 6.386129 4.965393 4.750148 4.152860 9.546187 10.491063 2.378165 3.614436 2.783355 10.648298 0.000000 13.036645 10.792440 6.404407 6.769946 8.275129 2.381016 3.663983 14.455398 13.277910 12.749018 11.952997 3.796656 4.563582 2.415938 6.011671 7.140053 7.438840 8.169312 2.789741 1.394874 9.550081 8.686114 9.319277 2.415936 11.502936 0.000000 12.969806 11.001301 7.085911 7.363477 8.527790 1.362257 2.394410 14.334840 13.355296 12.574538 11.884779 4.296577 5.065646 2.789599 6.564767 7.570553 7.900195 8.469254 2.415892 2.415926 9.815293 9.051345 9.552018 1.394810 11.574894 1.394818 0.000000 2.737063 2.403652 8.498825 6.921087 6.459030 13.575946 11.829923 3.055445 3.220033 3.894591 1.480814 9.727917 8.461325 10.594011 7.714619 6.284176 5.868019 5.596427 10.595205 11.596514 3.610433 4.604939 4.253568 11.598767 1.517735 12.519988 12.520980 0.000000 14.736406 13.015755 9.088742 9.050999 10.800698 1.426281 4.204263 16.167856 15.054725 14.227271 13.806589 6.425468 7.123565 4.958333 8.622521 9.644684 9.806316 10.660712 4.792631 4.091047 11.856023 10.951559 11.722743 3.674843 13.681999 2.696599 2.378215 14.552410 0.000000 10.923714 7.823411 2.977111 5.170609 4.067406 6.121826 4.916657 12.091564 11.241401 11.039116 9.461465 1.097728 2.166574 2.145136 2.793128 3.954279 4.990883 4.447386 2.657339 3.358419 6.516667 6.190741 5.761448 4.024679 8.281515 4.518428 4.782798 9.572529 7.031680 0.000000 11.624779 8.377031 2.646498 4.900001 4.914597 6.111201 5.698174 12.900179 11.745023 11.779895 10.264280 1.097703 2.170808 2.139689 2.806304 4.245136 5.079231 5.086459 3.353450 2.650992 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14.302168 15.747569 15.762428 3.660248 16.460526 17.637700 17.331527 9.739970 11.816153 5.529524 0.000000 16.084878 12.925183 9.242640 8.219647 11.424872 2.134513 4.674998 17.801988 15.328190 16.333131 15.575822 6.634628 7.166991 5.202880 8.638804 9.571349 9.423109 10.953649 5.127013 4.221653 11.814393 10.593232 11.990083 4.103076 14.233249 2.869705 2.767266 15.300129 1.108130 7.368005 6.907042 6.698424 7.171052 6.133700 4.734462 10.695530 12.989105 14.320478 14.476084 2.360395 15.033068 16.242360 16.113963 8.444900 10.646246 5.631975 1.805315 0.000000 17.144821 13.783689 9.325596 9.090769 11.666824 2.133829 4.660988 18.847169 16.494737 17.382923 16.490552 6.637837 7.524049 5.196136 8.953568 10.083366 10.176017 11.395499 5.117310 4.217992 12.574923 11.451630 12.563063 4.093688 15.014540 2.869398 2.764254 16.189875 1.107985 7.209224 6.804543 7.250521 7.631544 6.119021 4.729593 11.699612 13.503472 15.058986 15.160327 2.362876 16.016942 17.092619 16.957396 9.475412 10.782801 5.612102 1.805302 1.809601 0.000000 2.387951 6.226742 12.580373 10.413909 10.792550 18.043193 16.825232 1.000927 3.042004 3.079497 3.618601 14.235522 12.738616 15.144541 11.874735 10.415865 9.615995 9.860491 15.420938 15.871666 7.596542 8.229264 8.501908 16.364931 5.762247 16.795363 17.041832 4.269855 18.857298 14.418592 14.580643 12.641974 12.451976 15.007886 15.827885 7.745303 8.346304 6.393311 6.154051 17.419671 4.146897 4.248272 3.900227 9.940500 11.715082 16.400993 19.605817 18.299687 19.409503 0.000000 0.3070556 0.0367839 0.0341791 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= 302 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 15945 LenP2D= 47993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.17D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1825.35827046643 -1825.51897090162 -0.160700435190 -1823.04274276139 2.476228140224 -1825.89791395764 -2.855171196242 -1825.71026256169 0.187651395947 -1826.07734143867 -0.367078876985 -1826.19096643743 -0.113624998756 -1826.19746634953 -0.006499912102 -1826.19901294411 -0.001546594579 -1826.19919100870 -0.000178064588 -1826.19924071364 -0.000049704940 -1826.19933979820 -0.000099084565 -1826.19938489092 -0.000045092718 -1826.19939868514 -0.000013794219 -1826.19895566705 0.000443018085 -1826.19896690264 -0.000011235590 -1826.19896251982 0.000004382828 -1826.19896763725 -0.000005117437 -1826.19896779789 -0.000000160632 -1826.19896780043 -0.000000002546 -1826.19896780068 -0.000000000244 -1826.19896780076 -0.000000000085 -1826.19896780079 -0.000000000029 -1826.19896780 23 1.821722729871e+03 -9.869965860601e+03 3.431529199269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -1.03734706e+00 -3.72953556e-01 -8.31160185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 8 8 8 8 8 8 7 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 0.039889277 0.053280472 -0.064800224 -0.016514694 -0.012949152 0.022509942 0.010061632 0.034567993 -0.009252240 0.028122648 0.001398421 0.010249502 -0.011448484 0.006120574 -0.023760561 0.007921929 -0.029279456 -0.022598872 0.016193436 -0.028506023 -0.010822583 -0.069164886 0.008142506 -0.059980164 -0.038979301 0.074758392 0.142549314 0.069236315 -0.154201355 -0.002968490 0.004315557 0.020679289 -0.022381694 0.004628459 0.006503759 -0.000705635 -0.012224902 0.003991863 -0.003802715 -0.011834910 0.017212482 -0.000587770 0.024767872 -0.021709801 0.011263309 0.010812432 -0.008556564 0.009322972 -0.025093580 -0.003055557 -0.013469061 -0.012908271 -0.002639680 0.009084239 0.001192529 0.002081977 0.005227163 -0.000112948 0.002839865 0.004508819 0.015897335 0.007573042 -0.006147215 -0.011190851 -0.005729554 0.010970670 0.000097909 0.009714712 -0.017792456 -0.010812102 0.008978709 -0.002839075 -0.009775889 -0.002645174 -0.013125571 -0.007955253 0.016225406 0.008871542 0.009784367 0.006069300 0.019737767 0.001364921 -0.002571185 0.010104630 0.014130295 -0.011999457 0.005006408 -0.002752205 0.000895646 -0.006281828 -0.001162117 0.004189972 0.003560885 -0.000057847 -0.003325056 0.006594451 -0.001902596 -0.006913189 0.001062557 -0.004295861 0.000163911 -0.006469396 -0.001207309 0.005322396 0.003090411 -0.004645133 -0.003497205 0.003826372 -0.001587866 0.001522176 -0.003440104 -0.003967427 0.005597682 -0.006984335 0.008158954 0.001411772 -0.003939115 0.005657494 -0.005266578 0.001202918 -0.003977759 -0.000468228 0.004126567 -0.005417590 0.005242687 -0.007857319 -0.002206083 -0.008080286 0.004633762 -0.004533530 -0.007818359 0.012634355 0.017586161 0.010006703 0.001704107 -0.008825495 -0.000413134 -0.012241770 0.000886129 -0.005043698 -0.004467799 -0.003337984 0.003987670 0.008192109 0.001992844 0.008505287 0.004093899 -0.004805620 -0.002315975 0.002587322 0.154201355 0.024335596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1826.31907862824 -1826.31948014014 -0.000401511901 -1826.31947264061 0.000007499526 -1826.31948545250 -0.000012811887 -1826.31955302450 -0.000067572005 -1826.31954431686 0.000008707642 -1826.31955302878 -0.000008711917 -1826.31956156768 -0.000008538904 -1826.31956254693 -0.000000979245 -1826.31956257778 -0.000000030853 -1826.31956257829 -0.000000000511 -1826.31956257869 -0.000000000397 -1826.31956257861 0.000000000077 -1826.31956258 13 1.818806724129e+03 -9.678896882659e+03 3.338408445383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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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1.01795 1.02213 0.48302 0.37402 0.38883 1.15939 0.83101 0.82868 0.82048 1.16732 0.91368 0.95282 0.49906 0.19122 0.22657 1.17423 0.81415 0.71859 0.70869 0.84545 0.90562 0.93156 0.06875 0.15684 0.23833 1.17425 0.81404 0.72767 0.65119 0.84813 0.91168 0.92546 0.03714 0.15861 0.23132 1.17439 0.81397 0.75276 0.39637 0.85262 0.85493 0.87545 -0.01295 -0.11745 -0.15593 1.17465 0.81370 0.78880 0.36191 0.94126 0.80426 0.70348 -0.01762 0.05431 0.13632 1.17417 0.81395 0.73315 0.49433 0.89136 0.88400 0.88439 -0.03654 -0.03358 0.19965 1.17447 0.81379 0.77227 0.36805 0.87224 0.83648 0.80805 -0.01712 -0.01307 0.13462 1.17449 0.81378 0.77425 0.35561 0.95018 0.79306 0.76796 -0.02269 0.04039 0.14180 1.17430 0.81405 0.73975 0.56453 0.86314 0.88165 0.89751 0.19881 0.18197 0.25380 1.17436 0.81404 0.74558 0.56964 0.85380 0.88316 0.88352 0.17034 0.23148 0.14592 1.17448 0.81396 0.78141 0.28554 0.78246 0.91870 0.82338 -0.08647 -0.05808 0.12469 1.17419 0.81413 0.73237 0.57680 0.89014 0.91032 0.87878 0.12773 0.24631 0.27349 1.17419 0.81409 0.73532 0.56466 0.91243 0.89910 0.86769 0.14392 0.17617 0.26015 1.17440 0.81393 0.76850 0.33008 0.88995 0.79436 0.85796 0.08921 0.08067 0.01748 1.17440 0.81415 0.74776 0.61444 0.77731 0.86780 0.94496 0.01105 0.10456 0.16325 1.17432 0.81410 0.74583 0.52258 0.87283 0.86550 0.89712 0.16541 0.08983 0.18276 1.17439 0.81398 0.76899 0.33714 0.79742 0.85116 0.90147 0.06490 0.08463 0.01589 1.17429 0.81420 0.73095 0.66522 0.91266 0.82197 0.90942 0.11751 0.04688 0.15979 1.17435 0.81431 0.74825 0.68619 0.89445 0.96849 0.77240 0.17110 0.21478 0.09453 0.51112 0.26435 0.51185 0.25776 0.50410 0.23218 0.50508 0.23310 0.51365 0.26163 0.51614 0.25076 0.50723 0.23914 0.51044 0.21685 0.51047 0.26480 0.51194 0.27284 0.51591 0.24466 0.50257 0.22375 0.50986 0.24978 0.48363 0.16480 0.47924 0.14738 0.43127 0.18492 0.48611 0.16248 0.51306 0.24045 0.51177 0.27094 0.51164 0.26945 0.47373 0.14380 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 S O O O O O O O O O N 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 1.170094 -0.245479 -0.343752 -0.445404 -0.400866 -0.238888 -0.413904 -0.569104 -0.492940 -0.490845 -0.590216 -0.562208 -0.479511 0.565835 0.238930 -0.004866 0.250206 0.211177 -0.569511 -0.471850 0.439918 -0.624255 -0.547701 0.183450 -0.219687 -0.330277 0.190026 -0.352897 -0.538846 0.224527 0.230381 0.263720 0.261814 0.224717 0.233100 0.253631 0.272703 0.224732 0.215227 0.239439 0.273681 0.240354 0.351572 0.373379 0.383808 0.351409 0.246494 0.217298 0.218910 0.382475 0.00000 -1.43880870e+00 3.63022153e-01 7.09515059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6571 0.9227 1.8034 4.1807 -152.1843 -196.8053 -168.7431 -14.1257 15.9107 2.5668 20.3933 -24.2277 3.8344 -14.1257 15.9107 2.5668 -157.4823 108.5086 71.6981 60.0817 192.3168 164.6187 154.5351 12.3797 63.5012 30.2686 -29166.1613 -3588.8923 -1086.7888 -63.3058 514.4828 -491.7774 293.0721 -607.1746 315.0075 -6492.6201 -5192.7597 -755.5798 -319.3198 -348.9720 -386.3719 0 -1826.3195626 7.278E-9 1.96E-5 15.1619095,-18.0127271,2.8508175,-10.5021489,11.8292058,1.9083793 C01 [X(C18H21N1O9S1)] -1.4388087 0.3630222 0.7095151 @ -0.000026528 0.000056488 -0.000025831 0.000032831 -0.000006218 0.000003221 -0.000000155 0.000050475 -0.000031386 0.000004282 0.000007303 0.000007597 0.000092730 0.000013587 0.000009045 0.000007518 0.000002857 0.000008158 0.000011524 -0.000021039 -0.000005749 0.000051347 -0.000024410 -0.000011010 0.000003398 -0.000001931 0.000026106 0.000002828 -0.000014552 0.000000358 -0.000063387 -0.000034580 0.000011484 -0.000022404 -0.000017946 0.000004529 0.000019307 0.000046218 -0.000001431 -0.000003406 -0.000004006 -0.000013922 -0.000025035 -0.000074017 0.000016666 0.000045093 0.000008674 0.000017054 -0.000016266 -0.000002759 -0.000005980 -0.000036357 -0.000007829 -0.000010062 -0.000003646 0.000010407 0.000006766 0.000006955 -0.000002774 -0.000000272 -0.000037440 -0.000018374 0.000014482 -0.000000582 -0.000003762 -0.000010501 0.000024298 0.000009911 -0.000010566 -0.000001771 0.000021183 0.000019947 -0.000033807 0.000016116 -0.000007369 -0.000009962 0.000017590 -0.000001552 0.000000212 -0.000006296 -0.000008331 0.000031807 0.000002122 0.000002830 -0.000000227 -0.000004938 -0.000012603 0.000000765 0.000003385 -0.000002828 0.000003785 0.000004154 -0.000003721 -0.000004478 -0.000008325 -0.000007617 -0.000005365 -0.000016947 -0.000001481 0.000000951 -0.000006646 -0.000002145 -0.000001007 0.000003658 -0.000003620 0.000000609 0.000002457 0.000007542 -0.000004700 -0.000007236 -0.000003245 0.000000883 -0.000003859 -0.000001859 0.000005892 -0.000002262 -0.000003038 0.000000588 0.000002455 -0.000002882 0.000003300 -0.000000012 0.000006604 0.000007999 -0.000001145 0.000000290 0.000011856 -0.000005551 0.000010910 0.000001631 -0.000001297 0.000004136 -0.000076788 -0.000006028 -0.000010179 -0.000003392 -0.000000064 -0.000002169 0.000000906 0.000005445 0.000001953 0.000001038 0.000007982 0.000003416 0.000001455 0.000007285 0.000002135 0.000000915 0.000005050 0.000016123 406.25889999999976 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000153335 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H21NO9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.25889999999976 0 1 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15409.inp" -scrdir="/scratch/" chk=000153335-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 000153335 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 32 16 16 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000046 0.104293 0.024122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2695.3620727376 340 792 340 112 112 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 50 50 50 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 0 0 0 0 406.25889999999976 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156773 0.000000 10.390488 6.427906 0.000000 8.121961 4.793378 4.243500 0.000000 8.772350 4.853688 2.459404 4.881102 0.000000 15.736381 12.604860 8.514923 7.824402 10.800511 0.000000 14.458717 11.528349 7.532769 6.934171 9.709750 2.680762 0.000000 1.872559 5.432567 11.735085 9.792802 9.880655 17.501094 16.253344 0.000000 1.608685 4.035442 10.318573 7.635060 8.882306 15.173014 14.132553 2.818185 0.000000 1.607431 5.078409 10.859144 8.490051 9.387161 15.826050 14.347398 2.827287 2.821281 0.000000 1.754882 2.978748 9.061416 7.401715 7.249174 15.147010 13.823518 2.729747 2.737057 2.732131 0.000000 11.937412 8.165428 2.751011 4.283932 5.141739 5.785346 5.027773 13.488735 11.665524 12.262808 10.869688 0.000000 10.441055 6.712353 2.418097 2.767483 4.369951 6.485407 5.616562 12.013359 10.129908 10.795637 9.430730 1.548200 0.000000 12.823244 9.211906 4.264146 4.839415 6.616156 4.264860 3.770382 14.455565 12.452564 13.080725 11.898766 1.521485 2.537013 0.000000 9.627780 5.725617 1.302777 2.945592 2.852353 7.985884 7.006117 11.083477 9.442994 10.071757 8.442829 2.561912 1.518844 3.901564 0.000000 8.186827 4.257728 2.385729 2.431822 2.453153 9.026812 7.997038 9.625700 8.005378 8.698309 7.003195 3.957103 2.632060 5.164011 1.468508 0.000000 7.344773 3.662711 3.732869 1.402292 3.721258 8.992861 8.003112 8.909865 7.000601 7.830589 6.400754 4.670377 3.144948 5.579441 2.584413 1.437919 0.000000 7.747757 3.742547 2.787794 3.735281 1.367052 10.404184 9.319073 8.995791 7.740316 8.362745 6.350066 5.059724 3.933456 6.405300 2.509953 1.454859 2.455115 0.000000 13.058267 9.712426 5.129018 5.225540 7.398820 3.700111 2.472585 14.764038 12.750700 13.145664 12.221315 2.555428 3.309689 1.420100 4.684870 5.833892 6.094672 7.112155 0.000000 13.597446 9.931005 5.142916 5.507574 7.454357 3.774662 4.224509 15.209161 13.086821 13.954359 12.723811 2.559696 3.453277 1.412260 4.788614 5.991709 6.324644 7.233204 2.427088 0.000000 5.453264 1.395448 5.046501 3.721235 3.660783 11.428562 10.354101 6.795825 5.319218 6.194460 4.238197 6.794155 5.368007 7.888263 4.333017 2.866541 2.436352 2.431307 8.433825 8.637565 0.000000 5.982561 2.366457 4.870505 2.427625 4.195355 10.240790 9.230250 7.533902 5.618338 6.568928 5.086676 6.066592 4.545766 6.969097 3.860120 2.486061 1.401185 2.828945 7.437730 7.679183 1.419785 0.000000 6.460970 2.478429 4.202916 4.240936 2.376505 11.515517 10.407430 7.622897 6.508433 7.186964 5.010695 6.386071 5.137998 7.661626 3.824884 2.509654 2.838649 1.415213 8.307524 8.458236 1.406941 2.463207 0.000000 14.008163 10.812586 6.506485 6.156447 8.769858 2.398974 1.404688 15.759026 13.622690 14.047119 13.288754 3.859975 4.561766 2.469745 6.006412 7.088197 7.189267 8.419579 1.409228 2.820620 9.583280 8.487512 9.567642 0.000000 4.015209 1.467030 7.083592 6.128468 5.103854 13.880409 12.750076 4.852512 4.249022 5.076032 2.472438 9.137527 7.768995 10.302457 6.605944 5.181105 4.887819 4.296135 10.849199 11.049718 2.454179 3.719053 2.882102 12.017451 0.000000 14.517466 11.013218 6.520974 6.399625 8.821099 2.499323 3.705813 16.182010 13.941501 14.813421 13.757995 3.864038 4.668938 2.462939 6.090852 7.222132 7.388245 8.526155 2.809720 1.415959 9.766899 8.703120 9.702997 2.443177 12.203127 0.000000 14.723248 11.433848 7.120514 6.701129 9.422713 1.400978 2.415399 16.455001 14.206358 14.869141 14.035588 4.387908 5.138505 2.866784 6.624465 7.717726 7.787137 9.069765 2.456470 2.458247 10.212140 9.083606 10.220094 1.427464 12.665866 1.412830 0.000000 2.793183 2.414653 8.572104 7.184469 6.634101 15.005533 13.875839 3.369144 3.134997 4.098129 1.472254 10.514889 9.093695 11.607721 8.019532 6.567562 6.074908 5.791217 12.095938 12.330921 3.727441 4.766749 4.385261 13.203355 1.531188 13.423299 13.844948 0.000000 16.596245 13.404634 9.351582 8.649046 11.632457 1.463193 4.143806 18.333246 15.925400 16.778581 16.033325 6.647355 7.356070 5.153183 8.840472 9.873209 9.823824 11.242808 4.896789 4.299039 12.245232 11.051317 12.345165 3.731942 14.688825 2.883463 2.441004 15.801989 0.000000 12.104964 8.399943 2.663534 4.825989 5.042028 6.257734 5.113046 13.641091 11.976817 12.341594 10.966213 1.105679 2.174945 2.176433 2.788458 4.194454 5.056162 5.132272 2.754350 3.391830 7.020850 6.415014 6.489748 4.131890 9.281046 4.586247 4.898311 10.687606 7.244519 0.000000 12.340229 8.406119 2.646131 4.845800 5.030440 6.285307 5.878607 13.809283 12.035178 12.785486 11.201064 1.104403 2.175202 2.169320 2.785304 4.197959 5.068142 5.129494 3.436426 2.690725 7.027054 6.426793 6.489401 4.619391 9.291551 4.093377 4.894555 10.710540 6.961779 1.764481 0.000000 10.387738 6.660471 3.147034 2.472498 4.857070 6.334285 5.859676 11.959798 9.909569 10.838774 9.478440 2.197316 1.107279 2.774309 2.150208 2.904190 3.084214 4.260565 3.681526 3.272066 5.381269 4.428016 5.329295 4.723993 7.802555 4.410681 5.039420 9.061125 7.044259 3.099866 2.556815 0.000000 10.105695 6.647369 3.159688 2.429643 4.865057 6.312313 5.107285 11.762485 9.834447 10.313629 9.198120 2.201231 1.106794 2.784745 2.151141 2.894315 3.059491 4.259154 3.069306 3.866279 5.367876 4.405831 5.324567 4.260502 7.784803 4.870416 5.048137 9.028939 7.324958 2.559780 3.102150 1.740669 0.000000 12.627553 9.401462 4.938710 5.141415 7.086270 4.565423 2.714779 14.336868 12.443139 12.618129 11.764325 2.757889 3.333992 2.182292 4.523107 5.605652 5.900582 6.814774 1.099939 3.426654 8.136389 7.201761 7.983294 2.167153 10.494185 3.909565 3.447390 11.735946 5.860653 2.582719 3.774591 3.958216 2.867035 0.000000 13.609109 9.804339 4.970812 5.644244 7.195723 4.666758 5.320410 15.148448 13.053651 14.087244 12.684047 2.769486 3.588278 2.173793 4.718236 5.899947 6.321060 7.043939 3.425454 1.096236 8.513398 7.643831 8.265980 3.916770 10.865623 2.173817 3.443851 12.168639 4.944437 3.702784 2.472277 3.254374 4.256524 4.339384 0.000000 5.502427 2.539060 5.864034 2.696783 5.289374 10.426491 9.463900 7.150061 4.953206 6.054330 4.916268 6.771254 5.224153 7.504175 4.767699 3.486219 2.187973 3.923486 7.874971 8.151265 2.168547 1.095120 3.439821 8.800548 4.003971 9.051500 9.362141 4.736871 11.211589 7.181578 7.198265 4.980722 4.951882 7.666266 8.167769 0.000000 6.480682 2.808395 4.797059 5.331419 2.557905 12.501637 11.366788 7.414001 6.690090 7.275258 4.877376 7.205627 6.061670 8.551530 4.659051 3.475684 3.929259 2.149129 9.226295 9.351721 2.206572 3.471828 1.091482 10.521727 2.620667 10.636371 11.184670 4.140196 13.328247 7.231201 7.225664 6.300875 6.302132 8.873453 9.110267 4.364216 0.000000 4.888528 2.121031 6.986474 6.425861 4.897983 14.064417 13.083092 5.492859 4.961257 6.079683 3.415652 9.161054 7.854692 10.378665 6.622271 5.258932 5.138831 4.248652 11.056798 11.038879 2.787321 4.100827 2.891618 12.251521 1.109333 12.238652 12.816144 2.165601 14.799775 9.349691 9.182667 7.836651 8.023854 10.776307 10.747636 4.508521 2.433009 0.000000 4.384922 2.121208 6.871229 6.350059 4.782346 13.967677 12.665170 5.195043 4.940467 5.180395 2.669856 9.052361 7.755437 10.278980 6.515005 5.157110 5.057319 4.138744 10.763764 11.136334 2.721523 4.040557 2.790886 11.982128 1.108625 12.323516 12.728599 2.194926 14.854853 9.063286 9.240685 7.944948 7.735353 10.314289 11.002965 4.471115 2.336677 1.802804 0.000000 15.184631 11.657095 7.274595 7.104994 9.529941 2.778283 4.590137 16.823860 14.522644 15.549530 14.454315 4.729859 5.495156 3.444461 6.864523 7.958374 8.095580 9.239767 3.903784 2.171244 10.437540 9.372858 10.392022 3.440934 12.849836 1.094210 2.178117 14.051064 2.566541 5.516599 4.776335 5.092505 5.788117 5.003642 2.486216 9.688624 11.316268 12.826389 13.035844 0.000000 2.766872 2.536814 8.861858 7.077581 7.081889 14.877437 13.902078 3.407819 2.519597 4.257008 2.094978 10.634516 9.169760 11.644180 8.203785 6.742355 6.085641 6.127034 12.162013 12.268139 3.899658 4.726769 4.767384 13.204398 2.158248 13.305425 13.758198 1.104467 15.601544 10.915369 10.818262 9.005307 9.114828 11.883099 12.079394 4.515654 4.687985 2.572251 3.085832 13.872520 0.000000 3.356149 3.365864 9.201895 8.157544 7.097583 15.961741 14.844147 3.316075 3.835285 4.679482 2.142738 11.299091 9.924350 12.454722 8.765473 7.343024 6.987207 6.418174 12.995080 13.168101 4.578855 5.730586 5.005359 14.139602 2.168076 14.303074 14.772715 1.108102 16.743317 11.444628 11.426396 9.911502 9.926815 12.633435 12.953514 5.781781 4.542381 2.402701 2.628780 14.916370 1.792733 0.000000 2.334897 3.609409 9.254684 7.909933 7.363920 15.567516 14.104511 2.982430 3.627465 2.831002 1.026894 11.160169 9.774995 12.236373 8.729157 7.335244 6.864092 6.588018 12.510819 13.141884 4.711421 5.636930 5.284925 13.614756 2.919569 14.203527 14.438295 2.175830 16.514802 11.156955 11.511127 9.930725 9.518228 11.978299 13.134263 5.578615 5.032242 3.854378 2.720612 14.947829 3.021135 2.521581 0.000000 7.673045 4.715516 5.221558 0.990206 5.673266 8.149675 7.308784 9.392411 7.072840 8.011996 7.152710 5.181381 3.701849 5.577721 3.928302 3.269956 1.980012 4.434353 5.850063 6.161208 3.878931 2.466235 4.682556 6.633332 6.138906 6.911020 7.136999 7.017940 8.941408 5.743515 5.765739 3.302097 3.259818 5.779970 6.331744 2.304681 5.763863 6.522393 6.461418 7.567739 6.804045 8.043658 7.732115 0.000000 9.629333 5.670198 1.482413 4.768348 1.058492 9.968305 8.916616 10.821339 9.680892 10.182249 8.163322 4.227398 3.673748 5.732830 2.223109 2.414181 3.838017 1.946481 6.556064 6.581498 4.377695 4.624844 3.241262 7.939621 6.068462 7.964747 8.577853 7.593475 10.798655 4.083562 4.068094 4.269387 4.280886 6.280594 6.334432 5.707179 3.584273 5.888447 5.771523 8.685688 7.990256 8.107197 8.292440 5.663781 0.000000 14.023499 11.181078 7.268262 6.759658 9.356155 3.665302 0.989944 15.815613 13.797371 13.838930 13.363469 4.968352 5.481946 3.934408 6.763994 7.712232 7.746937 8.980414 2.521321 4.678357 10.017522 8.944619 10.047123 1.974886 12.363942 4.414831 3.250416 13.486669 5.128141 4.876472 5.911334 5.880173 4.858734 2.336187 5.761300 9.203616 10.980806 12.748652 12.207797 5.382261 13.577325 14.449552 13.584386 7.154087 8.591175 0.000000 17.348520 14.286924 10.366842 9.508945 12.643060 2.044702 4.545477 19.111811 16.668344 17.470660 16.851159 7.647936 8.331612 6.136599 9.831254 10.836560 10.728164 12.224289 5.725178 5.366940 13.155762 11.926984 13.304206 4.443591 15.597220 3.956180 3.318621 16.674168 1.099828 8.193606 8.012913 8.036493 8.219103 6.610012 6.041530 12.031981 14.302168 15.747569 15.762428 3.660248 16.460526 17.637700 17.331527 9.739970 11.816153 5.529524 0.000000 16.084878 12.925184 9.242641 8.219647 11.424872 2.134512 4.674997 17.801989 15.328190 16.333132 15.575822 6.634628 7.166991 5.202880 8.638804 9.571349 9.423109 10.953650 5.127013 4.221654 11.814393 10.593232 11.990083 4.103076 14.233250 2.869705 2.767266 15.300130 1.108129 7.368005 6.907042 6.698425 7.171052 6.133700 4.734462 10.695531 12.989105 14.320479 14.476085 2.360395 15.033069 16.242360 16.113963 8.444901 10.646246 5.631975 1.805315 0.000000 17.144821 13.783689 9.325596 9.090769 11.666823 2.133828 4.660988 18.847170 16.494737 17.382923 16.490552 6.637837 7.524049 5.196136 8.953568 10.083366 10.176017 11.395499 5.117310 4.217993 12.574923 11.451631 12.563064 4.093687 15.014540 2.869398 2.764254 16.189876 1.107985 7.209224 6.804542 7.250521 7.631544 6.119021 4.729593 11.699613 13.503472 15.058986 15.160327 2.362876 16.016942 17.092619 16.957396 9.475413 10.782801 5.612102 1.805303 1.809601 0.000000 2.387951 6.226742 12.580373 10.413909 10.792550 18.043193 16.825232 1.000926 3.042004 3.079498 3.618601 14.235523 12.738615 15.144541 11.874736 10.415865 9.615995 9.860491 15.420938 15.871665 7.596542 8.229264 8.501908 16.364932 5.762247 16.795363 17.041832 4.269855 18.857298 14.418591 14.580644 12.641973 12.451977 15.007886 15.827885 7.745303 8.346303 6.393311 6.154051 17.419671 4.146897 4.248272 3.900227 9.940500 11.715082 16.400993 19.605817 18.299687 19.409503 0.000000 C18H21NO9S 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 0 406.25889999999976 AuxInfo=1/0/N:29,12,20,13,26,28,25,19,22,23,14,21,15,24,17,18,27,16,11,3,7,4,5,8,9,10,6,2,1/E:(9,10)(15,16)(22,23)(25,26)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,25.1,26.1/rA:50SOO1OOOOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s1;;s12;s12;s3s13;s15;s4s16;s5s16;s14;s14;s2;s17s21;s18s21;s7s19;s2;s20;s6s24s26;s11s25;s6;s12;s12;s13;s13;s19;s20;s22;s23;s25;s25;s26;s28;s28;s11;s4;s5;s7;s29;s29;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3070555 0.0367839 0.0341791 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= 24310 NPrTT= 123927 LenC2= 15945 LenP2D= 47993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.17D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1825.46032264557 -1825.64346188451 -0.183139238939 -1823.16469837590 2.478763508614 -1825.88576229463 -2.721063918730 -1825.51580496987 0.369957324754 -1826.24844446516 -0.732639495291 -1826.27738278528 -0.028938320113 -1826.31307053775 -0.035687752472 -1826.31858195648 -0.005511418733 -1826.31909662748 -0.000514670997 -1826.31915691790 -0.000060290427 -1826.31917860432 -0.000021686416 -1826.31922389973 -0.000045295408 -1826.31925284216 -0.000028942429 -1826.31925781272 -0.000004970564 -1826.31949392822 -0.000236115495 -1826.31950389342 -0.000009965206 -1826.31950149879 0.000002394635 -1826.31950410785 -0.000002609066 -1826.31950421946 -0.000000111605 -1826.31950422387 -0.000000004407 -1826.31950422438 -0.000000000509 -1826.31950422437 0.000000000001 -1826.31950422441 -0.000000000039 -1826.31950422436 0.000000000053 -1826.31950422 25 1.818807079801e+03 -9.678897254402e+03 3.338408597639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 540000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.77D+02 1.49D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 3.68D+02 4.78D+00. 150 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.43D+00 2.17D-01. 150 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.49D-03 4.97D-03. 122 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.34D-07 1.00D-04. 23 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 2.46D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.92D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 748 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.772 21.077 260.352 7.346 1.631 194.944 626.379 46.488 568.728 7.571 3.889 424.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6855.800S Fri Sep 1 12:58:07 2017 -88.35496 -18.81846 -18.81735 -18.81610 -18.80627 -18.80566 -18.78654 -18.78558 -18.77537 -18.76740 -14.07176 -10.00053 -9.99905 -9.99393 -9.99002 -9.98928 -9.97779 -9.96276 -9.95827 -9.94575 -9.93127 -9.91840 -9.91410 -9.90725 -9.90418 -9.90279 -9.90241 -9.89628 -9.89478 -7.94383 -5.96330 -5.96247 -5.96161 -1.03391 -0.99925 -0.99688 -0.98009 -0.97199 -0.95542 -0.94320 -0.93309 -0.92684 -0.88059 -0.79322 -0.77381 -0.74128 -0.72170 -0.70389 -0.69121 -0.67498 -0.67059 -0.65084 -0.63352 -0.61304 -0.59226 -0.58520 -0.57241 -0.56412 -0.53504 -0.52654 -0.51812 -0.50948 -0.49383 -0.48643 -0.48528 -0.48088 -0.47432 -0.46400 -0.45566 -0.43946 -0.43769 -0.42925 -0.42233 -0.41272 -0.40966 -0.40803 -0.40274 -0.39469 -0.39132 -0.38769 -0.38466 -0.38091 -0.37602 -0.37130 -0.36906 -0.35650 -0.35090 -0.34694 -0.33924 -0.32962 -0.32566 -0.31724 -0.31345 -0.31200 -0.30734 -0.30257 -0.29923 -0.29418 -0.29230 -0.29213 -0.28785 -0.27782 -0.27162 -0.26501 -0.26436 -0.26055 -0.25464 -0.22144 -0.21864 -0.20649 -0.20468 -0.17391 -0.14280 -0.09548 -0.07374 -0.03804 -0.03563 -0.02823 -0.01720 -0.01090 0.00009 0.01434 0.02744 0.02870 0.03320 0.04818 0.05325 0.06473 0.07419 0.08680 0.09488 0.09777 0.09882 0.10122 0.10755 0.11681 0.11832 0.13241 0.13612 0.13991 0.14039 0.15046 0.15563 0.16169 0.16425 0.16720 0.17039 0.17303 0.17505 0.17813 0.18613 0.19162 0.19751 0.19871 0.20756 0.21574 0.22392 0.22665 0.23326 0.23667 0.24237 0.24720 0.25054 0.26373 0.27031 0.27455 0.27676 0.28193 0.28276 0.29357 0.29546 0.30308 0.30527 0.30979 0.31477 0.31645 0.32201 0.32381 0.33147 0.34058 0.34381 0.35059 0.35797 0.35939 0.36390 0.37501 0.37753 0.38814 0.39173 0.39395 0.39526 0.39839 0.40120 0.40890 0.41368 0.41822 0.42128 0.42367 0.43114 0.43405 0.44054 0.44167 0.44435 0.44837 0.45796 0.46999 0.48132 0.48833 0.49385 0.50037 0.51080 0.51417 0.52343 0.53367 0.54168 0.54789 0.55556 0.56814 0.57250 0.57613 0.57785 0.58115 0.58472 0.59966 0.60761 0.62602 0.62663 0.64046 0.65725 0.65864 0.67211 0.68821 0.69927 0.70159 0.70703 0.71098 0.72229 0.72664 0.73273 0.74260 0.75017 0.75504 0.76422 0.76523 0.78654 0.79124 0.79920 0.80280 0.80643 0.81299 0.82617 0.82971 0.84078 0.84584 0.85919 0.86089 0.87932 0.89834 0.90436 0.91420 0.91627 0.92820 0.94921 0.96514 0.96925 0.98026 0.98568 0.99215 1.00266 1.02588 1.03148 1.04360 1.04842 1.05907 1.06309 1.07618 1.08742 1.09453 1.10315 1.10507 1.11098 1.12386 1.13774 1.15376 1.16439 1.17918 1.19590 1.21967 1.22034 1.23794 1.28036 1.29060 1.31477 1.32476 1.37107 1.38013 1.40141 1.41736 1.43581 1.52496 1.61320 1.65577 1.69399 1.73400 1.76811 1.79693 1.82139 4.97126 4.99321 5.02153 7.13541 22.25449 22.33614 22.46454 22.50110 22.51905 22.54324 22.55533 22.57093 22.58377 22.59367 22.64162 22.67134 22.69207 22.69519 22.70816 22.70928 22.76462 22.79245 31.38595 41.33941 41.39547 41.43651 41.49251 41.52652 41.53447 41.53893 41.56490 41.56716 191.34208 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 S O O O O O O O O O N 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 1.170097 -0.245459 -0.343805 -0.445478 -0.400852 -0.238861 -0.413918 -0.569129 -0.492947 -0.490857 -0.590181 -0.562272 -0.479484 0.565759 0.238932 -0.004621 0.250300 0.211090 -0.569540 -0.471728 0.439732 -0.624449 -0.547586 0.183436 -0.219603 -0.330168 0.190017 -0.352863 -0.538848 0.224544 0.230392 0.263700 0.261789 0.224710 0.233064 0.253682 0.272710 0.224746 0.215210 0.239406 0.273657 0.240326 0.351564 0.373383 0.383817 0.351401 0.246495 0.217299 0.218910 0.382480 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 S O O O O O O O O O N C C C C C C C C C C C C C C C C C C 1.170097 -0.245459 -0.343805 -0.072095 -0.017035 -0.238861 -0.062517 -0.186649 -0.492947 -0.490857 -0.238617 -0.107336 0.046005 0.565759 0.238932 -0.004621 0.250300 0.211090 -0.344830 -0.238664 0.439732 -0.370767 -0.274876 0.183436 0.220353 -0.090762 0.190017 0.161120 0.143856 0.00000 1.40020953e+00 1.90212548e-01 -8.41043723e-01 3.97772080e+02 2.10765843e+01 2.60352286e+02 7.34643135e+00 1.63124643e+00 1.94943848e+02 -5.2092 -0.0013 -0.0008 0.0010 1.6562 2.8033 4.3558 9.5024 15.2636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7695 8.6345 15.2377 19.3197 21.1308 25.4811 37.5274 52.6496 73.7200 90.2129 95.4353 121.5391 126.1948 131.0459 138.2206 150.1677 187.6934 192.7161 211.4080 213.6889 222.5753 237.2889 242.7186 260.7747 273.4557 280.5464 291.4389 294.7971 305.7426 324.6264 340.7262 343.1067 348.6099 354.5552 364.4940 396.2721 409.3000 414.7437 429.4892 435.1782 453.3608 479.6640 486.4642 506.7768 522.5564 541.3796 550.8254 563.2323 580.2297 599.2395 604.3814 629.0749 633.6046 652.1585 701.7415 711.7251 724.6198 726.3668 731.4990 782.3593 789.1597 806.5729 810.0044 840.2109 842.9708 849.1745 866.3403 914.6835 918.3815 945.1739 971.1379 984.9152 986.4361 993.8500 1003.2958 1022.2503 1032.1063 1034.8688 1042.9488 1067.6494 1088.4476 1090.2448 1099.4082 1112.1481 1137.6541 1148.7506 1153.9508 1170.9319 1177.6978 1180.0349 1217.0307 1225.6246 1226.6438 1228.6457 1265.7925 1267.3188 1276.8763 1281.5201 1293.6193 1312.3060 1346.4776 1354.7692 1375.4298 1386.8509 1397.3050 1397.7147 1397.9785 1416.5581 1420.2799 1425.9697 1436.6805 1455.4061 1467.1021 1467.6478 1468.9613 1472.6108 1495.5496 1517.2667 1561.2625 1584.8903 1597.2503 1622.8481 1644.3217 2471.7110 2954.2698 2964.5207 2990.8988 2994.5917 3008.4603 3028.7599 3034.1954 3039.9897 3069.4039 3073.6825 3093.6558 3124.0555 3128.4087 3151.1409 3160.8361 3190.4647 3489.1975 3507.2533 3567.5159 3571.9775 4.6338 9.2929 7.6526 6.6049 6.5750 6.5946 5.4012 5.1218 5.0758 4.5198 5.6091 4.3493 4.8836 3.2182 3.1396 4.8761 3.2723 2.3332 3.9277 5.0883 2.6375 3.2762 1.4064 2.8860 3.4009 3.5682 3.5447 4.7342 4.8305 4.5166 5.9871 2.4038 2.3687 2.7935 2.4750 6.2459 5.1494 1.1464 4.0213 4.4717 3.2101 6.1823 4.5229 4.2803 7.6013 13.0668 2.7428 6.8730 5.3176 3.7072 4.2243 4.1770 3.1259 4.2706 4.1636 3.7759 2.8334 2.7220 5.3975 1.6873 2.2571 1.6096 1.8469 2.6340 2.4689 1.9766 4.6344 2.0831 1.3942 3.2014 5.5263 5.6016 8.0746 4.2153 2.0904 3.5151 1.2167 1.0671 4.0996 3.5130 2.3130 2.7967 2.3267 1.2609 1.3647 1.2385 2.4032 1.1915 1.4566 1.5466 1.1737 1.5511 1.8617 2.5013 1.1991 1.1233 2.6196 2.1717 1.4344 2.4892 1.9459 1.2877 2.0337 2.0458 2.1922 3.3423 1.5340 2.6216 4.2427 1.9561 1.1781 1.0728 1.0504 1.1257 1.0934 1.0626 3.2155 2.9172 3.2165 4.0473 6.7911 6.8663 4.2562 1.0772 1.0332 1.0559 1.0643 1.0626 1.0611 1.1068 1.0960 1.1037 1.1016 1.0986 1.0908 1.0983 1.0893 1.0924 1.0942 1.0917 1.0662 1.0774 1.0658 1.0659 0.0000 0.0004 0.0010 0.0015 0.0017 0.0025 0.0045 0.0084 0.0163 0.0217 0.0301 0.0379 0.0458 0.0326 0.0353 0.0648 0.0679 0.0511 0.1034 0.1369 0.0770 0.1087 0.0488 0.1156 0.1498 0.1655 0.1774 0.2424 0.2660 0.2804 0.4095 0.1667 0.1696 0.2069 0.1937 0.5779 0.5083 0.1162 0.4370 0.4990 0.3887 0.8381 0.6306 0.6477 1.2229 2.2564 0.4903 1.2846 1.0548 0.7843 0.9091 0.9739 0.7394 1.0701 1.2080 1.1269 0.8766 0.8462 1.7016 0.6085 0.8282 0.6169 0.7140 1.0956 1.0337 0.8398 2.0494 1.0268 0.6928 1.6851 3.0708 3.2015 4.6292 2.4531 1.2397 2.1642 0.7636 0.6734 2.6273 2.3593 1.6145 1.9586 1.6569 0.9189 1.0406 0.9630 1.8854 0.9625 1.1903 1.2689 1.0243 1.3728 1.6504 2.2247 1.1320 1.0629 2.5164 2.1014 1.4143 2.5257 2.0786 1.3925 2.2669 2.3183 2.5218 3.8471 1.7664 3.0995 5.0425 2.3434 1.4327 1.3389 1.3321 1.4287 1.3901 1.3576 4.2374 3.9567 4.6194 5.9899 10.2080 10.6544 6.7803 3.8773 5.3131 5.4674 5.6094 5.6142 5.6586 5.9820 5.9449 6.0094 6.1146 6.1152 6.1511 6.3157 6.2812 6.3911 6.4412 6.5474 7.6479 7.8085 7.9920 8.0128 0.1579 1.1815 0.8397 1.5919 2.3611 0.7734 1.1748 0.3595 0.8882 3.9925 3.1517 4.4067 12.1689 2.6061 19.6205 5.8192 7.8744 25.3609 3.1636 2.1150 18.3641 8.2220 0.9017 7.4704 5.2823 11.7790 49.1426 34.8433 8.7236 11.5624 6.2549 28.3373 46.7607 93.7668 34.3012 23.7350 16.4156 103.5063 27.4882 11.5833 14.1600 4.2862 25.8245 7.2409 5.5725 281.1982 1.1687 12.4808 21.8358 0.6353 3.6072 19.6795 9.6877 11.0073 16.3606 45.6309 10.9810 8.0313 15.1016 0.9448 16.9475 9.8825 18.5201 23.1875 52.3375 39.7524 59.1482 17.2705 0.6456 12.8036 78.7072 75.7139 27.3839 30.7646 9.4499 91.5849 111.9786 120.7742 49.0036 14.5948 186.5956 53.1652 3.5152 0.1955 15.0205 3.2967 439.7589 41.9666 93.4136 21.6265 35.5593 122.3364 261.0686 74.6174 15.8782 6.6866 44.5992 123.7168 16.8550 158.7773 121.0809 1.4514 63.0160 36.8849 17.7341 9.8021 7.9189 65.6647 51.3557 69.6224 9.8934 20.4215 13.2682 54.4952 11.7250 49.1110 105.1910 145.9222 67.9207 248.3826 34.3335 8.2579 889.5339 568.0410 76.4419 26.8939 41.6976 19.7683 16.9478 32.3040 0.3279 52.6225 14.9089 6.4749 19.3816 32.0439 7.1867 1.6110 13.7997 4.8316 52.5378 42.5277 47.1841 29.3012 16 8 8 8 8 8 8 8 8 8 7 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 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.20 0.20 0.10 0.00 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