Gaussian 09 GINC-KIMIK2021 CBGUSER 000066506 EM64L-G09RevD.01 30-May-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 388.3113999999997 0 1 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10735.inp" -scrdir="/scratch/" chk=000066506.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 000066506 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 29 2 3 4 11 41 28 47 10 19 34 12 18 36 9 10 11 12 13 14 16 15 17 30 15 31 32 17 33 35 20 21 22 23 24 37 25 38 26 39 27 40 28 42 28 43 29 44 29 45 46 1.6311 1.451 1.4503 1.7613 0.9861 1.3609 0.9728 1.4149 1.4054 1.0155 1.4165 1.4043 1.0155 1.4152 1.4044 1.4044 1.4043 1.4044 1.3952 1.3951 1.3953 1.3951 1.0867 1.3918 1.0865 1.0867 1.3917 1.0851 1.0863 1.3979 1.3979 1.3975 1.3976 1.3949 1.0872 1.395 1.0868 1.3949 1.0872 1.3949 1.0866 1.395 1.0866 1.3949 1.0866 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 28 10 10 19 12 12 18 9 9 10 8 8 12 6 6 8 1 1 8 7 7 9 9 9 17 10 10 15 12 12 14 11 11 17 13 13 16 7 7 20 6 6 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 5 5 24 26 26 27 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 4 11 4 11 11 41 47 19 34 34 18 36 36 10 11 11 12 13 13 8 14 14 8 16 16 9 15 15 17 30 30 15 31 31 14 32 32 17 33 33 16 35 35 20 21 21 22 23 23 24 37 37 25 38 38 26 39 39 27 40 40 28 42 42 28 43 43 29 44 44 29 45 45 24 25 25 27 46 46 107.3805 108.5074 104.7079 121.2828 107.4261 106.3727 115.4678 108.899 132.499 111.4712 111.9677 132.4514 113.6768 113.458 119.2737 119.2811 121.4452 119.276 119.2608 121.4632 124.4133 114.9029 120.6838 126.1825 113.1325 120.685 121.5769 117.7341 120.6891 120.6912 122.158 117.1484 120.0451 122.4266 117.4725 120.0324 121.8463 118.0843 120.0348 123.4904 116.4742 120.0471 119.9134 120.0395 120.2256 120.2008 119.5736 120.1908 120.169 119.6402 120.2121 120.5594 119.2284 120.2189 121.4997 118.2633 120.1822 120.6632 119.1547 120.1707 121.6026 118.2022 120.0057 119.2886 120.7056 119.993 119.6735 120.3328 119.9989 120.0053 119.9957 120.0036 120.0131 119.982 120.0155 119.9878 119.9967 120.0044 120.0034 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 3 3 4 4 47 47 19 19 34 34 10 10 34 34 18 18 36 36 12 12 36 36 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 6 6 8 8 1 1 8 8 7 7 9 9 9 9 30 30 10 10 31 31 11 11 33 33 7 7 21 21 7 7 20 20 6 6 23 23 6 6 22 22 18 18 37 37 18 18 38 38 19 19 39 39 19 19 40 40 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 11 11 11 11 11 11 28 28 10 10 10 10 19 19 19 19 12 12 12 12 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 41 41 41 8 16 8 16 8 16 24 25 8 14 8 14 22 23 22 23 9 15 9 15 20 21 20 21 12 13 12 13 6 14 6 14 1 16 1 16 7 15 7 15 17 30 17 30 15 31 15 31 17 33 17 33 14 32 14 32 16 35 16 35 12 32 12 32 13 35 13 35 24 37 24 37 25 38 25 38 26 39 26 39 27 40 27 40 28 42 28 42 28 43 28 43 29 44 29 44 29 45 29 45 5 25 5 25 5 24 5 24 27 46 27 46 26 46 26 46 -52.3499 174.9193 61.6413 69.9965 -109.9974 -176.0444 3.9616 -44.7857 135.2204 -0.0456 -179.9752 150.0533 -29.947 -55.0397 124.96 149.9475 -30.0336 -4.8667 175.1522 -149.9439 30.0512 38.0799 -141.9249 -150.0522 29.9869 21.9374 -158.0235 -0.0182 179.992 179.9801 -0.0097 -179.9838 0.0165 0.0179 -179.9818 -179.9987 -0.0051 -0.0004 179.9931 179.9968 0.0018 -0.0137 179.9913 0.015 -179.3993 -179.9746 0.6111 -179.9978 -2.7841 0.0019 177.2156 -179.9907 0.286 0.015 -179.7083 -179.9784 2.2768 0.0168 -177.728 -0.0053 -179.931 179.4374 -0.4883 -0.0187 177.81 -177.368 0.4607 -0.0098 179.9158 179.7324 -0.342 -179.95 0.0962 0.0111 -179.9426 179.9559 1.5317 -0.0052 -178.4294 -179.971 0.0405 0.0102 -179.9783 179.978 -1.8512 -0.0032 178.1676 -0.0144 -179.9707 179.94 -0.0163 0.0026 -179.6839 178.4772 -1.2094 -0.01 -179.9787 179.9787 0.0099 -0.004 179.5839 -178.2362 1.3517 -179.918 0.0117 0.0377 179.9674 179.9239 -0.0058 -0.3917 179.6786 0.0028 -179.8979 179.9715 0.0708 0.0042 179.9049 -179.5838 0.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 18339 LenP2D= 56058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.96D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00789 0.01223 0.01437 0.01524 0.01612 0.01725 0.01758 0.01763 0.01930 0.01937 0.01993 0.02007 0.02028 0.02064 0.02092 0.02109 0.02122 0.02128 0.02136 0.02140 0.02146 0.02148 0.02153 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02165 0.02171 0.02175 0.02178 0.02186 0.02208 0.02347 0.02431 0.03544 0.05200 0.09919 0.12274 0.13209 0.15697 0.15899 0.15951 0.15975 0.15982 0.15993 0.15997 0.15998 0.15999 0.16000 0.16002 0.16009 0.16015 0.16030 0.16103 0.16170 0.16612 0.17119 0.17458 0.18991 0.21918 0.21998 0.22008 0.22159 0.22417 0.22919 0.22957 0.23480 0.23780 0.23839 0.24118 0.24365 0.24626 0.24962 0.25126 0.25659 0.26001 0.27488 0.29312 0.30823 0.33213 0.35143 0.35155 0.35194 0.35208 0.35213 0.35219 0.35238 0.35254 0.35271 0.35277 0.35313 0.35365 0.35397 0.35570 0.38232 0.40087 0.42117 0.42120 0.42400 0.42464 0.42765 0.43204 0.43652 0.43988 0.44733 0.45067 0.45180 0.45521 0.45610 0.45853 0.45993 0.46040 0.46205 0.46273 0.46377 0.46438 0.46452 0.46485 0.46574 0.46855 0.47414 0.47541 0.50355 0.51253 0.52801 0.56114 0.61666 0.93165 1.16916 RFO step: Lambda=-2.33721252D-07. 1 2 0.00138641 0.00000081 0.00000036 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.61837 3.06143 3.04536 3.61820 1.88812 2.66229 1.86900 2.65395 2.67362 1.95229 2.67534 2.68159 1.92884 2.77924 2.74044 2.72018 2.73392 2.70587 2.67157 2.63494 2.65827 2.63404 2.06829 2.66112 2.06614 2.06644 2.68541 2.06820 2.06672 2.68424 2.69121 2.69037 2.68865 2.66618 2.07286 2.65708 2.06721 2.66372 2.07255 2.66422 2.06803 2.67305 2.07430 2.67293 2.06730 2.67317 2.07134 2.67413 2.07144 2.06919 1.84612 1.90264 1.70154 2.06230 1.90605 2.00350 1.86968 1.93512 2.21778 2.05804 2.00623 2.21817 2.03734 2.01622 2.07298 1.99134 2.21887 2.09598 2.09217 2.09487 2.11739 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0.00000 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00056 -0.00031 -0.00039 -0.00003 0.00034 -0.00019 0.00006 -0.00004 -0.00018 0.00019 -0.00002 -0.00024 0.00016 0.00007 -0.00001 -0.00006 0.00007 0.00005 0.00008 -0.00013 0.00019 -0.00015 -0.00003 -0.00013 0.00005 0.00006 0.00004 -0.00004 0.00001 -0.00001 -0.00010 0.00012 0.00003 -0.00008 0.00005 -0.00002 -0.00004 0.00008 -0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00006 0.00006 -0.00008 0.00004 0.00010 -0.00021 0.00011 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00004 0.00002 -0.00004 -0.00006 0.00011 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00007 -0.00001 -0.00006 0.00126 0.00113 0.00163 0.00012 -0.00003 0.00065 0.00051 0.00077 0.00062 0.00011 0.00016 0.00062 0.00074 0.00019 0.00031 -0.00173 -0.00177 -0.00131 -0.00136 0.00070 0.00029 0.00084 0.00043 -0.00074 -0.00104 -0.00087 -0.00118 -0.00039 -0.00037 -0.00035 -0.00033 0.00050 0.00039 0.00046 0.00035 0.00004 0.00021 0.00008 0.00025 -0.00031 0.00009 -0.00034 0.00006 0.00024 0.00001 0.00026 0.00003 -0.00021 -0.00021 -0.00008 -0.00008 0.00019 0.00039 0.00003 0.00023 0.00064 0.00041 0.00023 0.00000 0.00001 -0.00001 0.00024 0.00022 -0.00024 -0.00001 -0.00023 -0.00001 -0.00015 -0.00013 -0.00035 -0.00033 -0.00013 -0.00012 0.00016 0.00017 0.00017 -0.00010 -0.00014 -0.00040 -0.00024 -0.00045 -0.00019 -0.00041 0.00014 0.00039 0.00010 0.00035 -0.00006 -0.00003 -0.00007 -0.00004 0.00001 -0.00005 0.00027 0.00022 0.00009 0.00001 0.00030 0.00022 0.00009 0.00003 -0.00014 -0.00021 -0.00001 -0.00007 -0.00004 -0.00010 0.00004 0.00009 0.00010 0.00015 0.00011 0.00001 0.00019 0.00009 -0.00020 -0.00010 -0.00014 -0.00004 3.61933 3.06138 3.04549 3.61806 1.88813 2.66233 1.86900 2.65387 2.67371 1.95235 2.67535 2.68156 1.92887 2.77921 2.74047 2.72008 2.73385 2.70582 2.67165 2.63501 2.65826 2.63408 2.06830 2.66110 2.06616 2.06646 2.68542 2.06819 2.06671 2.68424 2.69119 2.69030 2.68863 2.66618 2.07286 2.65706 2.06722 2.66377 2.07255 2.66419 2.06804 2.67304 2.07429 2.67294 2.06730 2.67314 2.07133 2.67415 2.07143 2.06919 1.84667 1.90233 1.70115 2.06227 1.90639 2.00330 1.86974 1.93507 2.21760 2.05823 2.00621 2.21793 2.03749 2.01629 2.07297 1.99128 2.21894 2.09603 2.09225 2.09474 2.11758 2.10027 2.06315 2.18716 1.90036 2.19032 2.08684 2.12218 2.07362 2.13603 2.07351 2.07264 2.14074 2.06715 2.07112 2.11129 2.08963 2.07839 2.07065 2.09752 2.11390 2.08315 2.11126 2.08749 2.07916 2.13358 2.06925 2.06196 2.14580 2.07433 2.10993 2.08981 2.08343 2.10555 2.09350 2.08390 2.10333 2.08297 2.09684 2.09637 2.09389 2.09220 2.09172 2.08744 2.10395 2.09856 2.11003 2.07449 2.10438 2.08412 2.09465 2.11135 2.07928 2.09240 2.15271 2.03930 2.09118 2.07651 2.10349 2.10317 0.96071 -1.27396 2.92380 1.23713 -2.01063 -3.13188 -0.09645 -0.76942 2.26600 0.00586 -3.13965 2.63612 -0.57770 -0.55997 2.50939 2.71596 -0.47645 -0.37252 2.71826 -2.65327 0.52445 0.65875 -2.44673 -2.66292 0.53196 0.31003 -2.77827 0.05320 -3.10763 -3.08923 0.03313 2.94418 -0.12667 -0.19646 3.01587 2.94473 -0.07340 -0.19777 3.06728 -3.05137 0.05511 0.10948 -3.06722 0.02706 -3.06573 -3.13375 0.05664 -2.97440 0.06774 0.09718 3.13933 -2.98441 0.10685 0.05077 -3.14115 3.01606 -0.03011 -0.08968 -3.13585 -0.05318 -3.14019 3.03964 -0.04737 0.01322 3.06000 -3.02871 0.01807 0.01570 3.10346 -3.07507 0.01268 -3.08553 0.06111 0.00475 -3.13180 3.09979 -0.01820 0.01120 -3.10680 3.09462 -0.05678 0.00171 3.13350 -3.10150 -0.00113 -0.01106 3.08931 -0.01849 3.13650 3.11807 -0.01012 -0.01334 -3.13849 3.10479 -0.02037 0.01041 -3.14019 -3.12130 0.01129 0.00850 3.13153 -3.09191 0.03112 -3.12928 0.01634 -0.00122 -3.13878 -3.13838 -0.00055 -0.01289 3.12494 -0.01299 3.13498 3.13766 0.00245 0.00356 3.13876 -3.11933 0.01588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000022 0.005338 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.571653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 29 2 3 4 11 41 28 47 10 19 34 12 18 36 9 10 11 12 13 14 16 15 17 30 15 31 32 17 33 35 20 21 22 23 24 37 25 38 26 39 27 40 28 42 28 43 29 44 29 45 46 1.9148 1.62 1.6115 1.9147 0.9992 1.4088 0.989 1.4044 1.4148 1.0331 1.4157 1.419 1.0207 1.4707 1.4502 1.4395 1.4467 1.4319 1.4137 1.3943 1.4067 1.3939 1.0945 1.4082 1.0934 1.0935 1.4211 1.0944 1.0937 1.4204 1.4241 1.4237 1.4228 1.4109 1.0969 1.4061 1.0939 1.4096 1.0967 1.4098 1.0944 1.4145 1.0977 1.4145 1.094 1.4146 1.0961 1.4151 1.0962 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 28 10 10 19 12 12 18 9 9 10 8 8 12 6 6 8 1 1 8 7 7 9 9 9 17 10 10 15 12 12 14 11 11 17 13 13 16 7 7 20 6 6 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 5 5 24 26 26 27 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 4 11 4 11 11 41 47 19 34 34 18 36 36 10 11 11 12 13 13 8 14 14 8 16 16 9 15 15 17 30 30 15 31 31 14 32 32 17 33 33 16 35 35 20 21 21 22 23 23 24 37 37 25 38 38 26 39 39 27 40 40 28 42 42 28 43 43 29 44 44 29 45 45 24 25 25 27 46 46 105.7746 109.0133 97.4911 118.1611 109.2084 114.7919 107.1248 110.874 127.0694 117.917 114.9485 127.0921 116.7308 115.5212 118.7728 114.0955 127.1317 120.0909 119.8724 120.0274 121.3178 120.3452 118.2116 125.3225 108.8793 125.4926 119.5644 121.5943 118.809 122.3864 118.8089 118.7466 122.6539 118.4432 118.6637 120.9688 119.7293 119.0785 118.6404 120.1768 121.1179 119.3583 120.9672 119.6011 119.1239 122.2499 118.557 118.1363 122.9571 118.8442 120.8908 119.7372 119.3714 120.6404 119.9489 119.3967 120.5152 119.3436 120.1389 120.1154 119.9745 119.8676 119.8477 119.6019 120.5459 120.2385 120.8953 118.8596 120.5741 119.4099 120.014 120.9737 119.1315 119.8864 123.3409 116.8446 119.8141 118.9714 120.5217 120.5058 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 3 4 11 2 2 3 3 4 4 47 47 19 19 34 34 10 10 34 34 18 18 36 36 12 12 36 36 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 6 6 8 8 1 1 8 8 7 7 9 9 9 9 30 30 10 10 31 31 11 11 33 33 7 7 21 21 7 7 20 20 6 6 23 23 6 6 22 22 18 18 37 37 18 18 38 38 19 19 39 39 19 19 40 40 20 20 42 42 21 21 43 43 22 22 44 44 23 23 45 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 2 2 2 11 11 11 11 11 11 28 28 10 10 10 10 19 19 19 19 12 12 12 12 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 41 41 41 8 16 8 16 8 16 24 25 8 14 8 14 22 23 22 23 9 15 9 15 20 21 20 21 12 13 12 13 6 14 6 14 1 16 1 16 7 15 7 15 17 30 17 30 15 31 15 31 17 33 17 33 14 32 14 32 16 35 16 35 12 32 12 32 13 35 13 35 24 37 24 37 25 38 25 38 26 39 26 39 27 40 27 40 28 42 28 42 28 43 28 43 29 44 29 44 29 45 29 45 5 25 5 25 5 24 5 24 27 46 27 46 26 46 26 54.9721 -73.0573 167.4278 70.8755 -115.199 -179.4807 -5.5552 -44.1288 129.7967 0.3296 -179.898 151.0032 -33.1422 -32.095 143.7596 155.7122 -27.197 -21.2686 155.8223 -152.0612 30.032 37.695 -140.2118 -152.5318 30.539 17.8134 -159.1157 3.0702 -178.0329 -176.9793 1.9176 168.6602 -7.2801 -11.283 172.7766 168.7184 -4.2175 -11.336 175.728 -174.8127 3.1525 6.2921 -175.7427 1.5367 -175.654 -179.5657 3.2436 -170.4086 3.8932 5.5728 179.8746 -171.0052 6.0999 2.9074 -179.9875 172.771 -1.7487 -5.1512 -179.6709 -3.048 -179.9191 174.1444 -2.7267 0.771 175.3257 -173.5189 1.0359 0.9079 177.8224 -176.1689 0.7456 -176.7806 3.5081 0.2627 -179.4486 177.5953 -1.0375 0.6494 -177.9833 177.3227 -3.2272 0.1093 179.5595 -177.7111 -0.0867 -0.6399 176.9845 -1.0562 179.71 178.6561 -0.5777 -0.7648 -179.8198 177.8755 -1.1795 0.5912 -179.9203 -178.8545 0.6339 0.482 179.4216 -177.145 1.7946 -179.2939 0.9402 -0.0674 -179.8334 -179.8179 -0.037 -0.7438 179.0371 -0.7506 179.6209 179.764 0.1355 0.2152 179.8438 -178.7164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.3113999999997 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631084 0.000000 1.451037 2.485946 0.000000 1.450273 2.503095 2.528690 0.000000 11.696623 12.183050 12.722789 11.530840 0.000000 2.808987 2.857399 4.256033 2.270566 10.120116 0.000000 6.544004 6.964724 7.471827 6.790386 5.561116 5.613603 0.000000 2.827554 3.402567 3.934852 3.158693 8.933073 2.494027 3.743542 0.000000 4.109876 4.671250 5.013023 4.511986 7.850900 3.762346 2.462037 1.415205 0.000000 3.184694 3.446765 4.555551 3.020331 8.908021 1.414873 4.204365 1.404393 2.432864 0.000000 1.761290 2.687256 2.595840 2.577885 10.186459 2.936837 4.894758 1.404402 2.432964 2.450006 0.000000 5.260338 5.662373 6.305721 5.438543 6.600380 4.199748 1.416477 2.432802 1.404288 2.788647 3.712062 0.000000 4.541972 5.234868 5.074004 5.205592 8.244737 4.925452 2.879035 2.432674 1.404358 3.711936 2.788520 2.450092 0.000000 4.578303 4.710480 5.948160 4.292424 7.830394 2.368720 3.689617 2.432817 2.808576 1.395182 3.723876 2.414062 4.212860 0.000000 5.450712 5.679929 6.698442 5.351170 6.591966 3.662628 2.406809 2.808683 2.432879 2.414128 4.213015 1.395286 3.724034 1.391778 0.000000 2.641834 3.596779 2.747355 3.674933 10.478246 4.331717 5.107750 2.432810 2.808753 3.723852 1.395148 4.212969 2.414002 4.865571 5.060875 0.000000 3.965634 4.796780 4.127181 4.869464 9.588077 5.154213 4.274121 2.808399 2.432836 4.212722 2.413862 3.723898 1.395137 5.060602 4.865657 1.391651 0.000000 7.792466 8.240314 8.761920 7.887107 4.156784 6.601610 1.404333 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11.410685 10.295332 1.360903 8.908157 4.200214 7.614900 6.505441 7.651663 8.861094 5.261202 6.902975 6.628042 5.340926 9.142863 8.257443 2.795882 9.424239 2.416147 2.416058 10.667043 8.898189 1.394974 1.394940 11.359315 9.717467 0.000000 6.332897 6.297362 7.549567 5.116204 11.837197 4.200213 8.864730 6.527867 7.606839 5.260380 6.974225 7.597722 8.870775 5.274525 6.543717 8.334333 9.190041 9.396131 2.794843 10.645386 8.880199 2.415917 2.416117 11.350520 9.714276 1.394762 1.394937 10.925028 0.000000 5.624532 6.286874 6.096659 6.271046 7.674369 5.902155 2.583139 3.434434 2.185822 4.613147 3.874223 2.729942 1.086731 4.885433 4.119068 3.378273 2.123913 3.744817 7.148125 4.445032 4.640554 8.326380 7.416080 5.737887 5.890837 9.556793 8.775102 6.355826 9.755426 0.000000 5.209599 5.179030 6.636510 4.729891 8.056179 2.600034 4.530462 3.431130 3.893716 2.180089 4.625125 3.380832 5.298007 1.086528 2.124340 5.850173 6.128274 5.088622 2.749154 6.237691 4.913750 3.788802 2.726942 7.079053 5.945521 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2.739165 4.823196 3.964756 4.807882 6.025625 2.848227 4.695446 3.865835 2.764829 6.542530 5.956410 2.186381 6.600795 3.440529 1.093920 7.963804 6.121678 3.919322 2.164179 8.767006 7.139967 3.432224 8.413671 4.510098 4.365174 2.494718 7.571965 6.902402 6.668700 3.709762 4.353262 0.000000 4.518707 3.260572 5.814434 4.320951 12.559026 2.645167 8.114269 5.001222 6.323170 3.988496 5.221606 6.758055 7.431530 4.707203 6.058342 6.501566 7.517677 9.074221 2.181757 10.204435 9.189921 1.096749 3.443749 11.294430 10.373246 2.177664 3.913844 11.368793 3.445876 8.414067 4.423728 6.714006 6.879430 2.366698 8.527168 8.519158 10.348550 8.514122 0.000000 4.891066 5.275843 6.447745 3.954948 9.413173 2.749627 6.078920 3.970247 4.839467 2.841615 4.803100 4.797459 6.117351 2.744274 3.846569 6.091735 6.666267 6.599790 2.185797 7.951874 6.118947 3.445448 1.094352 8.753186 7.117330 3.919520 2.173007 8.383837 3.445531 6.857482 2.448873 4.319138 6.806844 3.715654 7.715631 6.880052 8.512424 5.173031 4.352363 0.000000 2.406506 0.999152 2.941536 3.140047 13.459517 3.520456 8.199653 4.499349 5.860703 4.473338 3.754777 6.923207 6.396293 5.803090 6.882606 4.548808 5.863662 9.459503 4.146552 10.581254 9.817957 3.983520 5.378656 11.861030 11.176578 5.109483 6.255223 12.131823 6.157213 7.480023 6.147185 7.860062 4.440619 2.564105 6.635290 8.323402 10.551456 9.155900 3.340617 5.845737 0.000000 11.349019 11.734029 12.347455 11.726693 2.756450 9.980434 4.620144 8.409974 7.092602 8.650507 9.530877 5.901643 7.211492 7.681216 6.290713 9.619856 8.519021 3.452312 10.720789 2.173816 3.923503 11.898805 10.563243 1.097672 3.446612 12.817277 11.588266 2.187230 12.681387 6.407511 8.140644 5.684078 10.639651 10.582124 8.821568 4.683588 2.491118 5.016926 12.187858 9.804429 12.730754 0.000000 9.968912 10.689259 11.182647 9.749134 2.595966 8.392392 4.665121 7.316807 6.406753 7.189285 8.529065 5.185620 7.000776 6.073867 4.979052 8.992522 8.287794 3.455208 8.716610 3.913852 2.180234 10.025665 8.036189 3.431570 1.093969 10.645759 8.802521 2.165913 10.096698 6.590968 6.300835 4.295495 10.011349 9.269601 8.877134 5.480206 5.010646 2.504858 10.661383 7.096465 11.604224 4.341613 0.000000 6.506359 5.545762 7.762241 5.799153 13.723857 4.602589 9.970668 7.088530 8.380369 5.886153 7.399660 8.615682 9.591556 6.277035 7.660713 8.728686 9.756515 10.724484 3.448339 11.892645 10.578899 2.169280 3.922069 12.819824 11.596480 1.096105 3.434672 12.679712 2.180292 10.540945 5.650148 8.106080 9.082533 4.657413 10.788841 10.526228 12.182958 9.819280 2.498535 5.015522 5.405736 13.746952 11.685481 0.000000 6.785086 6.929612 8.266923 5.557067 10.886577 4.654590 8.373998 6.395764 7.313544 5.164498 7.113172 7.159990 8.605496 4.951243 6.036412 8.432308 9.115768 8.703445 3.442334 9.995746 8.030108 3.913211 2.166540 10.616204 8.777009 3.433704 1.096159 10.058781 2.179418 9.334946 4.249049 6.232801 9.037440 5.462539 10.160316 9.226559 10.635802 7.098033 5.009931 2.488651 7.236590 11.651375 8.532220 4.345055 0.000000 7.454537 7.057842 8.835040 6.333357 12.991459 5.360156 10.090141 7.649546 8.792814 6.344848 8.175025 8.790596 10.091212 6.382081 7.662513 9.544865 10.439516 10.579115 3.947015 11.811597 10.103688 3.446085 3.450077 12.532060 10.922401 2.184782 2.185068 12.117467 1.094966 10.941247 5.589952 7.917726 10.011402 5.836592 11.499150 10.834115 12.314861 9.248349 4.351659 4.348258 7.085580 13.517048 10.779154 2.518969 2.517171 0.000000 12.585734 13.104492 13.690145 12.684014 0.989030 11.025425 6.123795 9.692179 8.492165 9.738709 10.890596 7.204942 8.778612 8.609983 7.295700 11.117341 10.112271 4.727858 11.532620 3.950601 4.429124 12.755038 11.086913 2.551718 3.246385 13.483088 11.919257 1.988949 13.100656 8.047516 8.887261 6.510710 12.150788 11.778766 10.483857 6.488296 4.671616 5.377893 13.222404 10.250637 14.080982 2.402269 3.567747 14.454165 11.762810 13.810290 0.000000 0.2293676 0.0809347 0.0631784 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= 315 315 315 315 315 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 18094 LenP2D= 54900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 313 313 313 313 313 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1654.84828753777 -1655.06595666395 -0.217669126174 -1655.15913231819 -0.093175654247 -1653.52500410274 1.634128215453 -1655.37257222597 -1.847568123226 -1654.39582574411 0.976746481854 -1655.56879708262 -1.172971338511 -1655.61489856185 -0.046101479222 -1655.62208409178 -0.007185529935 -1655.62328469731 -0.001200605533 -1655.62337469760 -0.000090000287 -1655.62340438838 -0.000029690782 -1655.62340469327 -0.000000304890 -1655.62350684355 -0.000102150279 -1655.62353602768 -0.000029184127 -1655.62353284594 0.000003181744 -1655.62353621956 -0.000003373626 -1655.62353632634 -0.000000106778 -1655.62353632768 -0.000000001336 -1655.62353632791 -0.000000000232 -1655.62353632776 0.000000000146 -1655.62353632788 -0.000000000119 -1655.62353633 22 1.651627147895e+03 -9.505363558845e+03 3.384653108173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36254667e+00 -1.31460775e+00 1.88364907e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.083173962 -0.008475237 0.009158594 0.025071472 0.022404281 0.090300892 0.076490171 -0.149558477 -0.051566601 0.057529405 0.120725407 -0.094259792 -0.016678727 0.026018843 -0.015770945 -0.005184021 0.002215325 0.039713567 0.006230484 -0.028540099 0.007237698 0.023712502 0.009383811 0.001456358 -0.012087134 -0.009860273 0.000001868 0.015653144 0.056401999 0.002558305 -0.035027642 -0.040211919 0.003787573 -0.039465561 0.027620205 0.001924795 0.001445295 -0.021956011 -0.005265318 -0.013560092 0.002496043 -0.001019411 -0.000737527 0.007600152 -0.000031018 0.011153757 -0.004297878 -0.000744063 -0.023705202 -0.000707681 0.001286802 0.022601824 0.001667467 0.001547785 -0.027857779 -0.017460830 -0.000973739 -0.006103549 -0.007085221 0.007151604 -0.000706530 0.011663755 -0.010027989 0.012328743 -0.003462222 0.010383721 -0.009868372 0.009667234 -0.013576407 0.001094539 -0.009868336 0.005019387 0.005673370 0.007739932 -0.007964644 0.005800706 -0.001133635 0.003002797 -0.004377976 0.001468395 -0.004379195 0.009803941 -0.009105694 0.005128575 0.007559238 0.016834255 -0.002535514 -0.006154307 0.002311026 -0.000462991 0.007165271 0.002303399 -0.000169429 -0.006711472 -0.000254385 0.000879347 0.010112149 0.001364913 -0.001131608 0.008979498 0.000079209 0.004991656 -0.001199530 -0.004862224 -0.001650845 -0.002578582 -0.006436755 0.001615624 0.001087668 -0.004465837 0.004633323 0.005287806 -0.001015456 -0.000651212 0.001578927 -0.005469163 0.003884550 -0.004509608 -0.004600881 -0.000890069 0.002316768 -0.004079107 0.003770434 -0.007141495 -0.001373972 0.003426194 -0.002223494 0.004207034 -0.003107687 0.005522451 0.001084553 0.003242637 -0.003119344 0.003581257 -0.004576984 0.002739502 0.006089419 -0.001020408 -0.014766724 -0.000646622 0.005671781 0.149558477 0.025730807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1655.75141580962 -1655.75144713610 -0.000031326481 -1655.75142306049 0.000024075609 -1655.75144796715 -0.000024906662 -1655.75144918799 -0.000001220843 -1655.75144926331 -0.000000075319 -1655.75144928114 -0.000000017832 -1655.75144928261 -0.000000001462 -1655.75144928262 -0.000000000016 -1655.75144928269 -0.000000000068 -1655.75144928263 0.000000000055 -1655.75144928 11 1.648543520523e+03 -9.330069279269e+03 3.299255280403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 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. (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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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 0.74109 1.22728 0.97882 1.00422 1.15736 0.59221 1.79805 1.79618 1.79502 0.20949 0.20808 0.21019 0.70678 0.70020 0.66085 0.53409 0.26788 0.46358 1.13260 0.85928 0.95780 0.95503 1.03974 1.30002 1.00917 0.33308 0.57782 0.43497 1.13288 0.85884 0.98429 1.01232 1.16625 0.89019 1.20152 0.47068 0.31128 0.47968 1.13291 0.85882 0.98756 1.01591 1.22213 1.00488 1.02050 0.48335 0.36214 0.37429 1.13231 0.85944 0.94849 0.89986 0.99427 1.22753 1.23129 0.22379 0.46529 0.45118 1.15903 0.83115 0.80735 0.78377 0.98103 1.00480 1.15548 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-0.000005270 0.000009461 -0.000021613 0.000011469 0.000019462 0.000003207 0.000001524 0.000003428 0.000000224 0.000000851 0.000002753 -0.000001212 -0.000001007 -0.000002263 0.000003419 0.000000171 0.000001140 -0.000000280 -0.000001379 -0.000005888 0.000003841 0.000003190 0.000002710 388.3113999999997 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000066506 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3113999999997 0 1 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12141.inp" -scrdir="/scratch/" chk=000066506-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 000066506 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000044 0.029300 0.010326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.295000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2726.5190240533 334 780 334 106 106 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 47 47 47 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 0 388.3113999999997 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.914760 0.000000 1.620041 2.824433 0.000000 1.611537 2.876443 2.772343 0.000000 11.921144 12.495965 13.060370 11.930207 0.000000 3.112315 2.790016 4.705976 3.028373 10.340180 0.000000 6.733653 7.204389 7.754591 7.216782 5.669617 5.691966 0.000000 2.987477 3.535788 4.251018 3.573221 9.072603 2.488494 3.816577 0.000000 4.273127 4.881164 5.299385 4.904929 7.933927 3.804637 2.473552 1.470710 0.000000 3.456093 3.576770 4.984096 3.578808 9.069295 1.404408 4.305702 1.450177 2.513798 0.000000 1.914668 2.878919 2.886437 2.975011 10.285421 3.058254 4.914391 1.439460 2.442053 2.587519 0.000000 5.498252 5.936741 6.663585 5.900212 6.639369 4.288343 1.415732 2.527759 1.446726 2.894939 3.785215 0.000000 4.657647 5.461273 5.278675 5.527017 8.302604 4.990816 2.865010 2.512180 1.431886 3.823296 2.772838 2.493306 0.000000 4.848866 4.924813 6.369077 4.805726 7.926879 2.444823 3.749049 2.457643 2.831306 1.413737 3.824966 2.449588 4.262870 0.000000 5.700462 5.939931 7.084655 5.818512 6.651172 3.744404 2.463694 2.863082 2.456257 2.475894 4.293331 1.406696 3.765086 1.408205 0.000000 2.708850 3.783930 2.909738 3.950101 10.576022 4.443402 5.132091 2.519305 2.858421 3.873663 1.394349 4.304540 2.429919 4.973188 5.153072 0.000000 4.069899 5.030276 4.298740 5.169604 9.639816 5.259399 4.256944 2.912840 2.476138 4.360856 2.421377 3.785120 1.393874 5.146905 4.931252 1.421056 0.000000 7.965774 8.470840 9.042038 8.277402 4.251466 6.688783 1.419037 5.040367 3.780721 5.315294 6.206975 2.537948 4.180024 4.471459 3.069160 6.464744 5.564019 0.000000 4.055204 3.686209 5.629118 3.456761 10.793347 1.414818 6.680493 3.784432 5.024764 2.523788 4.357530 5.288127 6.278845 3.047302 4.452616 5.750422 6.594302 7.497712 0.000000 9.180051 9.583799 10.186173 9.602709 3.757801 7.914718 2.448132 6.245030 4.920807 6.560114 7.359597 3.753400 5.108799 5.706072 4.303787 7.489401 6.453703 1.420440 8.750422 0.000000 8.219409 8.862099 9.387673 8.256149 3.704074 6.794220 2.489686 5.406998 4.350128 5.472917 6.621910 3.095290 4.929762 4.483126 3.192761 7.025524 6.269897 1.424125 7.389466 2.445362 0.000000 4.660296 3.809910 6.086509 4.126296 12.040558 2.434811 7.909323 4.921660 6.219786 3.741312 5.299852 6.531379 7.422583 4.292116 5.692850 6.655619 7.620036 8.757281 1.423682 9.950767 8.710260 0.000000 4.879659 4.925448 6.450178 3.934738 10.276997 2.493220 6.786001 4.354689 5.408429 3.084586 5.074188 5.451603 6.706503 3.169512 4.458593 6.436389 7.158393 7.386475 1.422774 8.695763 7.009672 2.450624 0.000000 10.423128 10.868293 11.465407 10.727117 2.485198 9.033282 3.746901 7.488141 6.202822 7.695180 8.640637 4.969819 6.420069 6.711289 5.317362 8.800081 7.761823 2.462930 9.746182 1.410880 2.825860 10.960571 9.540727 0.000000 9.581970 10.228756 10.758448 9.534124 2.405239 8.057970 3.768687 6.797636 5.755076 6.781313 8.016482 4.485290 6.277189 5.694467 4.452810 8.406548 7.609358 2.458903 8.532232 2.820032 1.406065 9.834202 8.020877 2.447665 0.000000 5.841129 5.089688 7.212521 5.049935 12.732859 3.732968 9.024851 6.201315 7.465488 4.955783 6.604009 7.663815 8.707919 5.303010 6.690947 7.965844 8.938161 9.749613 2.460033 10.953600 9.554460 1.409582 2.825991 11.865334 10.572756 0.000000 6.019869 5.967647 7.524784 4.900117 11.082740 3.768134 8.059271 5.762515 6.805577 4.479757 6.426054 6.767797 8.108277 4.442014 5.677470 7.785999 8.550510 8.540935 2.454554 9.827804 8.037806 2.817149 1.409847 10.568608 8.914565 2.437765 0.000000 10.604567 11.159276 11.727127 10.697752 1.408822 9.095357 4.262119 7.726585 6.554552 7.789995 8.930777 5.265594 6.923409 6.704365 5.376763 9.209162 8.273940 2.844239 9.646701 2.444988 2.445577 10.905143 9.237476 1.414518 1.414456 11.687767 10.151811 0.000000 6.448743 6.052351 7.877812 5.400990 12.295886 4.265310 9.101685 6.567779 7.730081 5.266597 7.101716 7.777161 9.022363 5.375262 6.694452 8.478153 9.364411 9.662473 2.852051 10.906579 9.263564 2.452842 2.458379 11.693656 10.163922 1.414581 1.415087 11.350084 0.000000 5.740170 6.540402 6.299779 6.561221 7.640771 5.946613 2.493219 3.497307 2.181429 4.692577 3.864644 2.699991 1.094492 4.883628 4.095577 3.415835 2.146676 3.659286 7.192785 4.401815 4.540145 8.374450 7.524229 5.682939 5.791704 9.636068 8.909423 6.281043 9.886377 0.000000 5.483601 5.362153 7.068236 5.235694 8.183452 2.656871 4.611817 3.446582 3.923160 2.160205 4.730754 3.425160 5.354967 1.093355 2.157667 5.960194 6.219566 5.133106 2.749271 6.308438 4.985010 3.871385 2.681222 7.183080 6.038297 4.682366 3.754719 7.062469 4.643512 5.955036 0.000000 6.764507 6.934115 8.170914 6.795077 5.864515 4.598479 2.703052 3.955913 3.452273 3.449771 5.386806 2.167995 4.655338 2.162317 1.093514 6.220078 5.904312 2.801114 5.099384 3.906432 2.735462 6.284054 4.935799 4.719294 3.790452 7.146461 5.994325 4.668156 7.028964 4.802962 2.464173 0.000000 2.709767 3.867265 2.273841 4.051769 11.612200 5.093642 6.201543 3.495161 3.952215 4.748535 2.162452 5.398207 3.428460 5.945039 6.218525 1.094442 2.196526 7.528099 6.336804 8.528675 8.077297 7.109731 7.076874 9.837562 9.447409 8.391873 8.366808 10.253274 8.968526 4.326817 6.885174 7.293559 0.000000 2.625496 1.818159 4.102241 2.916239 11.133398 1.033109 6.192606 2.726078 4.116988 2.097208 2.874628 4.827279 5.118227 3.300094 4.490433 4.178717 5.156775 7.312306 2.074149 8.480218 7.561145 2.573331 3.351333 9.674952 8.869438 3.964016 4.503855 9.847457 4.762566 6.138694 3.587753 5.396945 4.678643 0.000000 4.872766 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7.376762 4.568438 6.082589 2.739165 4.823196 3.964756 4.807882 6.025624 2.848227 4.695446 3.865834 2.764829 6.542530 5.956410 2.186381 6.600794 3.440529 1.093920 7.963804 6.121677 3.919322 2.164179 8.767005 7.139966 3.432224 8.413671 4.510098 4.365174 2.494719 7.571964 6.902402 6.668701 3.709762 4.353263 0.000000 4.518707 3.260572 5.814435 4.320952 12.559026 2.645167 8.114270 5.001222 6.323170 3.988496 5.221607 6.758055 7.431531 4.707204 6.058342 6.501566 7.517678 9.074221 2.181757 10.204435 9.189921 1.096748 3.443749 11.294430 10.373246 2.177664 3.913844 11.368794 3.445876 8.414067 4.423728 6.714006 6.879431 2.366698 8.527168 8.519158 10.348550 8.514122 0.000000 4.891066 5.275842 6.447745 3.954948 9.413173 2.749626 6.078919 3.970247 4.839466 2.841615 4.803100 4.797459 6.117350 2.744274 3.846568 6.091734 6.666267 6.599790 2.185797 7.951873 6.118947 3.445449 1.094352 8.753187 7.117329 3.919520 2.173007 8.383837 3.445532 6.857481 2.448872 4.319138 6.806843 3.715653 7.715630 6.880051 8.512424 5.173031 4.352363 0.000000 2.406506 0.999152 2.941537 3.140048 13.459517 3.520456 8.199653 4.499349 5.860702 4.473337 3.754777 6.923207 6.396293 5.803090 6.882605 4.548808 5.863662 9.459504 4.146553 10.581254 9.817958 3.983520 5.378656 11.861030 11.176577 5.109483 6.255223 12.131823 6.157213 7.480022 6.147184 7.860062 4.440619 2.564106 6.635290 8.323401 10.551456 9.155900 3.340617 5.845737 0.000000 11.349019 11.734028 12.347455 11.726692 2.756450 9.980434 4.620143 8.409974 7.092602 8.650507 9.530877 5.901643 7.211491 7.681215 6.290713 9.619856 8.519022 3.452311 10.720789 2.173816 3.923502 11.898805 10.563242 1.097672 3.446611 12.817276 11.588265 2.187229 12.681387 6.407511 8.140643 5.684078 10.639651 10.582124 8.821568 4.683588 2.491118 5.016926 12.187858 9.804429 12.730754 0.000000 9.968912 10.689259 11.182647 9.749134 2.595966 8.392392 4.665120 7.316807 6.406753 7.189285 8.529064 5.185620 7.000775 6.073867 4.979053 8.992522 8.287794 3.455207 8.716609 3.913852 2.180234 10.025666 8.036188 3.431570 1.093969 10.645759 8.802521 2.165912 10.096698 6.590968 6.300835 4.295495 10.011348 9.269601 8.877134 5.480206 5.010646 2.504858 10.661383 7.096465 11.604224 4.341613 0.000000 6.506359 5.545762 7.762241 5.799154 13.723857 4.602589 9.970668 7.088530 8.380369 5.886153 7.399661 8.615682 9.591556 6.277036 7.660713 8.728686 9.756515 10.724485 3.448340 11.892644 10.578899 2.169280 3.922070 12.819824 11.596480 1.096106 3.434672 12.679713 2.180293 10.540945 5.650149 8.106080 9.082533 4.657413 10.788841 10.526228 12.182958 9.819280 2.498534 5.015522 5.405736 13.746951 11.685482 0.000000 6.785086 6.929613 8.266924 5.557068 10.886577 4.654591 8.373998 6.395765 7.313544 5.164499 7.113173 7.159990 8.605496 4.951243 6.036411 8.432308 9.115768 8.703445 3.442334 9.995746 8.030109 3.913212 2.166541 10.616204 8.777008 3.433704 1.096160 10.058781 2.179419 9.334946 4.249048 6.232801 9.037440 5.462539 10.160316 9.226559 10.635802 7.098032 5.009931 2.488651 7.236591 11.651374 8.532220 4.345056 0.000000 7.454536 7.057842 8.835040 6.333357 12.991458 5.360155 10.090141 7.649546 8.792814 6.344847 8.175024 8.790596 10.091212 6.382081 7.662512 9.544865 10.439516 10.579115 3.947014 11.811596 10.103688 3.446085 3.450078 12.532061 10.922400 2.184782 2.185068 12.117467 1.094965 10.941246 5.589951 7.917726 10.011402 5.836591 11.499149 10.834114 12.314861 9.248348 4.351659 4.348257 7.085580 13.517047 10.779154 2.518969 2.517171 0.000000 12.585735 13.104492 13.690145 12.684014 0.989031 11.025425 6.123795 9.692179 8.492166 9.738709 10.890596 7.204942 8.778612 8.609983 7.295701 11.117341 10.112272 4.727857 11.532620 3.950602 4.429124 12.755038 11.086913 2.551718 3.246385 13.483088 11.919257 1.988949 13.100655 8.047516 8.887261 6.510710 12.150787 11.778766 10.483857 6.488296 4.671616 5.377893 13.222404 10.250637 14.080982 2.402269 3.567748 14.454165 11.762810 13.810289 0.000000 C22H18N2O4S 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 0 388.3113999999997 AuxInfo=1/0/N:29,26,27,17,22,23,13,16,20,21,24,25,15,14,19,18,28,9,12,10,11,8,7,6,5,2,3,4,1/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:47SOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s8;s6s8;s1s8;s7s9;s9;s10;s12s14;s11;s13s16;s7;s6;s18;s18;s19;s19;s20;s21;s22;s23;s5s24s25;s26s27;s13;s14;s15;s16;s6;s17;s7;s20;s21;s22;s23;s2;s24;s25;s26;s27;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2293676 0.0809347 0.0631784 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= 23005 NPrTT= 118032 LenC2= 18094 LenP2D= 54900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 313 313 313 313 313 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1654.94818241979 -1655.17509708046 -0.226914660665 -1654.86973237562 0.305364704842 -1654.47451802545 0.395214350161 -1654.47475998994 -0.000241964488 -1654.69875814929 -0.223998159347 -1649.71514001227 4.983618137019 -1654.39676438615 -4.681624373885 -1655.54034500095 -1.143580614793 -1654.99567464231 0.544670358633 -1655.55027570254 -0.554601060221 -1655.37436380846 0.175911894079 -1655.71660444556 -0.342240637105 -1655.74287490464 -0.026270459083 -1655.75083205615 -0.007957151509 -1655.75121619085 -0.000384134692 -1655.75131911890 -0.000102928056 -1655.75134801510 -0.000028896196 -1655.75137534544 -0.000027330343 -1655.75138973004 -0.000014384598 -1655.75139378164 -0.000004051598 -1655.75139434704 -0.000000565407 -1655.75139439990 -0.000000052858 -1655.75139440778 -0.000000007877 -1655.75139440976 -0.000000001981 -1655.75139440987 -0.000000000112 -1655.75139440991 -0.000000000035 -1655.75139441 27 1.648543799060e+03 -9.330069746979e+03 3.299255529456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 939524096 MDV= 939294759 LenX= 939294759 LenY= 939182762 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523288 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= 670000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 4.60D+03 4.84D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 6.68D+02 4.66D+00. 141 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 2.50D+00 2.73D-01. 141 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 1.81D-03 3.36D-03. 120 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 4.80D-07 3.75D-05. 24 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 4.21D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 1.09D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 587.348 -16.868 364.261 -1.132 18.771 177.181 1195.573 -19.987 817.480 -3.622 69.671 400.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9849.100S 2017-05-30T22:09:54.000+02:00 -88.32199 -18.80818 -18.79676 -18.79263 -18.79059 -14.03809 -14.01731 -9.98157 -9.97164 -9.96303 -9.96266 -9.95835 -9.95744 -9.94690 -9.94504 -9.94229 -9.93735 -9.93507 -9.92091 -9.91989 -9.91776 -9.91616 -9.91504 -9.91315 -9.90138 -9.90075 -9.89872 -9.89683 -9.89444 -7.91248 -5.93220 -5.93101 -5.92960 -1.00634 -0.97347 -0.92315 -0.90596 -0.88380 -0.87017 -0.81922 -0.78375 -0.77068 -0.75705 -0.73382 -0.70267 -0.69685 -0.68999 -0.67225 -0.66898 -0.65298 -0.64136 -0.59529 -0.59309 -0.57791 -0.56372 -0.55609 -0.54762 -0.52986 -0.51267 -0.50319 -0.49731 -0.48988 -0.48227 -0.47093 -0.46680 -0.46304 -0.44224 -0.43579 -0.42666 -0.42481 -0.41683 -0.40777 -0.40394 -0.39350 -0.39037 -0.38757 -0.38487 -0.37800 -0.37535 -0.36944 -0.36757 -0.36616 -0.36364 -0.35090 -0.33995 -0.33555 -0.33044 -0.32555 -0.31486 -0.31121 -0.30492 -0.30183 -0.29577 -0.28668 -0.28313 -0.27249 -0.26358 -0.26158 -0.25719 -0.25060 -0.24700 -0.23857 -0.22016 -0.21952 -0.18550 -0.15588 -0.13555 -0.10658 -0.07214 -0.06488 -0.05017 -0.03631 -0.03157 -0.02446 -0.01150 -0.00090 0.00692 0.02516 0.02701 0.03938 0.04919 0.07732 0.09261 0.09444 0.09723 0.10478 0.10801 0.11500 0.12185 0.13215 0.13770 0.13818 0.14086 0.14384 0.14742 0.15172 0.15641 0.15752 0.16173 0.16471 0.17038 0.17703 0.18779 0.19552 0.19608 0.20430 0.21662 0.22148 0.22586 0.23217 0.23829 0.24211 0.24435 0.24975 0.25249 0.26177 0.27001 0.27399 0.28240 0.28821 0.29123 0.29593 0.29624 0.30534 0.30909 0.31189 0.31802 0.32518 0.32601 0.33122 0.33726 0.33896 0.34175 0.34791 0.34861 0.35710 0.35961 0.36111 0.36250 0.36598 0.37197 0.37351 0.37620 0.38060 0.38383 0.38805 0.39038 0.39206 0.39339 0.40025 0.40390 0.40452 0.41290 0.41551 0.42009 0.42128 0.42529 0.43021 0.43891 0.44247 0.44698 0.45242 0.45340 0.45949 0.46639 0.48546 0.48568 0.49193 0.49786 0.50247 0.51809 0.52063 0.53352 0.54065 0.55126 0.56189 0.57252 0.57890 0.58130 0.59092 0.59478 0.59850 0.60443 0.61263 0.61343 0.62776 0.62917 0.63422 0.63688 0.64563 0.64822 0.65556 0.66435 0.66881 0.67998 0.68525 0.69514 0.69987 0.71351 0.72194 0.73691 0.75420 0.76070 0.77568 0.78410 0.79011 0.80389 0.82615 0.83377 0.84576 0.85889 0.86429 0.88351 0.89542 0.90687 0.91236 0.91903 0.92243 0.92620 0.94850 0.94916 0.95517 0.95980 0.97015 0.97842 0.98679 0.99016 1.00167 1.00347 1.02145 1.03145 1.03956 1.05090 1.06192 1.06912 1.07718 1.12434 1.13183 1.14756 1.15922 1.17053 1.18701 1.20110 1.21777 1.22384 1.24498 1.25175 1.26765 1.27513 1.32613 1.35344 1.36092 1.40260 1.44656 1.45523 1.46229 1.49872 1.51885 1.58814 1.66578 1.72237 5.03512 5.06103 5.11388 7.34871 22.24512 22.29667 22.32689 22.47653 22.51427 22.54692 22.56073 22.56331 22.56455 22.58595 22.61177 22.61310 22.64010 22.64659 22.67013 22.67496 22.70818 22.71119 22.75492 22.76161 22.77845 22.78447 31.53972 31.58784 41.36534 41.40938 41.45757 41.51464 191.58145 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 S O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.948659 -0.599504 -0.507918 -0.462500 -0.433472 -0.550162 -0.519586 0.312841 0.242611 0.275279 -0.259012 0.249731 -0.407103 -0.418069 -0.431228 -0.287887 -0.258566 0.478228 0.489357 -0.427044 -0.361896 -0.459143 -0.377295 -0.355071 -0.342071 -0.195617 -0.215974 0.272837 -0.265849 0.240503 0.274567 0.273112 0.305624 0.360759 0.247802 0.296687 0.226972 0.267578 0.232170 0.260241 0.383739 0.220280 0.252733 0.221496 0.221987 0.226730 0.352444 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 N N C C C C C C C C C C C C C C C C C C C C C C 0.948659 -0.215765 -0.507918 -0.462500 -0.081028 -0.189404 -0.222899 0.312841 0.242611 0.275279 -0.259012 0.249731 -0.166600 -0.143502 -0.158116 0.017738 -0.010764 0.478228 0.489357 -0.200072 -0.094318 -0.226973 -0.117055 -0.134790 -0.089337 0.025879 0.006012 0.272837 -0.039119 0.00000 1.96626666e+00 -6.00076301e-01 -1.41173335e+00 5.87348384e+02 -1.68678912e+01 3.64260833e+02 -1.13158963e+00 1.87706219e+01 1.77181222e+02 -6.3451 -2.7906 -0.0013 0.0008 0.0016 1.6437 18.1004 27.3529 28.7533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0214 27.2915 28.7439 39.1057 45.0058 48.8714 86.6191 93.7824 121.9071 129.0074 150.2030 152.5033 167.0287 182.8723 199.8414 213.7183 231.5677 250.0052 259.7561 273.0525 299.6647 314.7558 316.9759 319.1812 323.6566 349.9198 390.3537 401.5175 407.5190 410.0929 412.2265 422.8039 453.9997 467.3046 485.8886 488.6117 503.1379 507.4204 515.2583 520.1664 541.1834 598.1271 612.8555 617.5655 628.0677 634.2630 667.8161 691.6651 701.9262 737.5680 746.3552 761.1190 763.7085 767.7221 775.0869 793.7441 801.9300 815.7533 822.9399 830.3584 833.2610 837.3534 850.9441 853.9559 896.7481 906.4896 931.6035 950.9555 963.0516 965.7091 973.0494 982.4366 982.8230 983.9039 995.3652 1001.1412 1019.8238 1024.6396 1037.0816 1084.5566 1103.4405 1105.7692 1142.0455 1160.5131 1169.5962 1177.8426 1183.8368 1193.5843 1199.5385 1234.2344 1253.2578 1257.6819 1287.6872 1307.7286 1316.0397 1326.9465 1351.4219 1358.9495 1371.5667 1384.7943 1388.1411 1422.2773 1433.2985 1437.9337 1446.4998 1487.1993 1489.4189 1504.5675 1515.6284 1552.1818 1577.9581 1597.1561 1599.5120 1601.0587 1614.2432 1617.9858 1633.0239 3112.8709 3118.8771 3127.3784 3136.0823 3140.6569 3143.1274 3151.6016 3153.4133 3153.6284 3155.9873 3167.2297 3173.0541 3173.5192 3175.5072 3305.6169 3503.6216 3540.6417 3586.4617 7.6981 4.9966 5.8324 7.3805 4.1363 4.0487 5.9057 7.1248 6.8879 8.3658 4.9691 5.3693 5.5426 5.8017 4.9485 3.8515 3.4007 5.7553 5.6267 6.3684 5.7435 4.1972 1.1282 2.8842 7.0152 3.3315 5.0442 7.4053 2.9044 2.8236 2.4616 2.5612 6.1981 3.8729 5.1590 4.5561 3.2389 2.7081 5.9451 6.2931 6.8368 4.5488 6.1646 5.4697 4.8806 6.2653 6.0117 2.0591 3.9525 1.7915 2.4430 3.9907 3.2945 3.2652 1.8203 1.5087 2.1049 2.4575 2.1243 2.3639 2.2099 2.8492 3.9553 1.6822 1.4578 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