Gaussian 09 GINC-KIMIK2064 CBGUSER 000218769 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 383.76519999999977 0 1 AuxInfo=1/0/N:10,24,25,11,12,22,23,13,15,14,16,20,18,21,19,17,1,8,9,5,6,7,4,2,3/E:(21,22)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1/rA:46ClSSOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s2s15;s4s9;;s9s18;s17;s1s18s20;s18;s19;s22;s23s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s20;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9477.inp" -scrdir="/scratch/" chk=000218769.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218769 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 35 32 32 16 16 16 16 14 14 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 34.9688527 31.9720718 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 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 3 0 0 0 0 0 0 2 2 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 (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 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 20 22 22 23 23 24 24 25 21 3 16 5 6 7 14 17 46 13 15 36 17 19 11 12 26 27 13 28 29 14 30 31 32 33 34 35 16 37 38 39 40 20 19 21 22 23 21 41 24 42 25 43 25 44 45 1.7219 2.0568 1.8217 1.6792 1.4219 1.4241 1.4785 1.3557 0.9718 1.4964 1.4967 1.0272 1.3412 1.3917 1.5334 1.5326 1.1084 1.1081 1.5373 1.11 1.1071 1.5243 1.1094 1.1096 1.1134 1.1116 1.1027 1.1027 1.5272 1.1164 1.1145 1.113 1.1102 1.4401 1.4301 1.432 1.4255 1.4311 1.3674 1.0882 1.3744 1.0913 1.3724 1.0907 1.4246 1.0888 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 5 5 6 14 3 13 13 15 17 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 8 8 8 11 11 32 4 4 4 12 12 34 8 8 8 16 16 37 2 2 2 15 15 39 4 4 9 19 19 21 9 9 18 17 17 21 1 1 18 18 18 24 19 19 25 22 22 25 23 23 24 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 5 6 7 6 7 7 17 46 15 36 36 19 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 16 37 38 37 38 38 15 39 40 39 40 40 9 20 20 21 22 22 18 23 23 21 41 41 18 20 20 24 42 42 25 43 43 25 44 44 24 45 45 102.551 97.4824 109.7876 109.8921 106.6322 105.5294 124.0378 117.4023 117.2375 111.7832 109.715 109.4391 117.4786 111.0088 109.8509 109.9916 109.9113 109.9613 105.9954 110.9619 110.2336 110.1123 109.4154 110.3628 105.62 110.6899 110.746 110.6795 109.7157 109.7517 105.1149 108.982 107.7521 113.1134 109.8737 110.2523 106.7925 102.1461 108.0677 108.0752 113.9063 113.897 110.1467 107.063 113.2333 108.8899 111.1185 110.2671 106.2689 109.6353 106.8567 110.9519 110.8958 112.3511 105.9638 120.7136 114.3608 124.9256 117.0066 118.8232 124.1701 122.0792 118.2202 119.7006 116.5132 119.5545 123.9323 119.0415 118.9617 121.9967 120.395 119.2787 120.3263 119.7077 118.2207 122.0716 120.5769 120.6956 118.7275 120.7966 120.5589 118.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 3 3 3 2 6 7 17 17 17 14 14 15 15 15 36 36 36 13 13 13 36 36 36 19 19 17 17 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 8 8 8 37 37 37 38 38 38 4 4 9 9 21 21 22 22 19 19 22 22 19 19 21 21 9 9 18 18 17 17 41 41 18 18 42 42 19 19 43 43 22 22 44 44 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 16 16 16 5 5 5 14 14 14 17 17 13 13 13 13 13 13 15 15 15 15 15 15 17 17 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 5 6 7 15 39 40 46 46 46 12 34 35 9 20 11 32 33 11 32 33 16 37 38 16 37 38 4 20 18 23 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 8 32 33 8 32 33 8 32 33 4 34 35 4 34 35 4 34 35 2 39 40 2 39 40 2 39 40 21 41 21 41 9 23 9 23 1 20 1 20 24 42 24 42 25 43 25 43 1 18 1 18 25 44 25 44 24 45 24 45 23 45 23 45 -72.5278 38.2076 177.9184 81.517 -158.2316 -43.1605 -133.8095 112.888 -20.6887 179.9761 59.5628 -59.618 -0.0862 179.933 -176.1041 64.7135 -53.0916 -54.5086 -173.691 68.5039 -167.2826 69.9035 -48.0735 70.9628 -51.851 -169.828 -179.9918 -0.0131 0.0152 -179.9869 -179.794 58.8338 -57.3068 58.436 -62.9362 -179.0769 -57.8657 -179.2379 64.6215 -179.7928 58.2917 -57.8769 -58.058 -179.9736 63.8579 58.2612 -63.6543 -179.8229 -175.7521 -57.9 59.5398 -53.9007 63.9514 -178.6088 61.9062 179.7583 -62.8019 -179.168 -62.9099 64.5694 -56.6498 59.6082 -172.9125 58.3733 174.6314 -57.8894 177.1687 59.4088 -58.969 -58.7134 -176.4733 65.149 58.8519 -58.908 -177.2858 179.985 -0.0299 0.0051 179.9902 -0.0095 179.9926 179.9965 -0.0014 179.9995 0.0011 -0.0068 179.9947 0.0 179.9975 -179.9936 0.004 -179.9975 0.0112 0.0005 -179.9909 -179.9972 0.0012 0.0183 -179.9832 0.0023 179.9979 -179.9952 0.0005 0.0018 -179.9952 179.9928 -0.0042 -0.0032 179.9939 -179.999 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102963 LenC2= 13091 LenP2D= 39402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.89D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00253 0.00285 0.00332 0.00349 0.00382 0.00440 0.00485 0.00509 0.00595 0.00747 0.01288 0.01688 0.01702 0.01783 0.01905 0.01945 0.01976 0.02004 0.02090 0.02103 0.02142 0.02169 0.02187 0.02270 0.02439 0.02901 0.03502 0.03561 0.03657 0.04153 0.04637 0.04800 0.04818 0.04873 0.04900 0.05112 0.05363 0.05494 0.05526 0.05644 0.06859 0.08194 0.08262 0.08283 0.08583 0.09066 0.09745 0.11088 0.11851 0.12125 0.12167 0.12224 0.12447 0.12820 0.12834 0.13454 0.13577 0.13954 0.15926 0.15994 0.16000 0.16001 0.16002 0.16006 0.16505 0.17380 0.19321 0.21128 0.21892 0.21903 0.21914 0.21957 0.22000 0.22010 0.22531 0.22562 0.22961 0.23451 0.23841 0.24398 0.24683 0.24983 0.25009 0.25010 0.25784 0.26944 0.28831 0.29140 0.29497 0.30046 0.30994 0.31138 0.32014 0.32226 0.32294 0.32425 0.32473 0.32604 0.32635 0.32672 0.32688 0.32775 0.32799 0.32873 0.32957 0.33386 0.33401 0.33600 0.33770 0.34665 0.34725 0.34747 0.34984 0.35002 0.35646 0.36344 0.39015 0.39337 0.40330 0.40911 0.42746 0.43225 0.45619 0.48383 0.49890 0.52242 0.53365 0.54197 0.55560 0.58088 1.08072 RFO step: Lambda=-4.96036149D-08. 1 2 3 0.00145230 0.00000347 0.00000000 0.00000314 0.00000020 0.00000020 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 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 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 3.44325 4.69127 3.53103 3.51787 3.07107 3.05688 2.81319 2.61805 1.89685 2.78581 2.77389 1.94306 2.52669 2.62712 2.91935 2.92151 2.09735 2.09707 2.91192 2.09201 2.09877 2.88960 2.09215 2.09176 2.09462 2.11322 2.09048 2.09005 2.91043 2.10678 2.09169 2.08959 2.09904 2.71993 2.74636 2.71785 2.69799 2.70045 2.61497 2.06169 2.64284 2.06852 2.64301 2.06764 2.69963 2.06930 2.07020 1.64884 1.69216 1.86267 2.03730 1.88553 1.87066 2.07246 2.04039 1.86644 2.05621 1.98374 1.98526 2.05447 1.95943 1.90718 1.91156 1.91232 1.91304 1.85749 1.96499 1.92060 1.90474 1.89907 1.90944 1.86215 1.95156 1.91900 1.91841 1.90321 1.90380 1.86576 1.94332 1.88201 1.95473 1.91471 1.90844 1.85832 1.85598 1.89788 1.89872 1.96254 1.96305 1.88397 1.89681 1.99256 1.88669 1.90381 1.91719 1.86597 1.95309 1.87495 1.86485 1.95344 1.92828 1.88542 2.10402 2.00337 2.17579 2.01841 2.08600 2.17878 2.14509 2.06628 2.07181 2.04438 2.09122 2.14759 2.08774 2.06721 2.12824 2.10089 2.07678 2.10551 2.10563 2.05148 2.12607 2.09937 2.09396 2.08986 2.10266 2.09266 2.08786 -1.85351 0.08799 2.45325 1.76112 -2.37130 -0.35163 -2.74679 1.61383 -0.63852 -3.11792 1.04808 -0.99965 -0.00125 3.13903 3.05336 0.95206 -1.08688 -0.84335 -2.94465 1.29960 -2.87872 1.27518 -0.79865 1.01861 -1.11067 3.09868 3.13830 -0.00184 0.00041 -3.14038 -3.13784 1.02365 -1.01415 1.01997 -1.10172 -3.13952 -1.00849 -3.13018 1.11521 -3.12269 1.04374 -1.00558 -1.00025 -3.11701 1.11686 1.03198 -1.08478 -3.13409 -3.14115 -1.05922 0.97273 -1.00727 1.07466 3.10661 1.02101 3.10294 -1.14830 -3.12946 -1.05418 1.07713 -1.00359 1.07169 -3.08018 1.02819 3.10347 -1.04840 3.05778 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0.00039 0.00043 0.00043 0.00033 0.00037 -0.00009 -0.00011 0.00007 0.00006 0.00011 -0.00009 0.00010 -0.00009 0.00002 -0.00013 0.00002 -0.00012 0.00003 0.00004 0.00002 0.00003 -0.00009 -0.00011 0.00010 0.00008 -0.00010 0.00004 -0.00008 0.00006 0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00006 0.00001 0.00001 0.00061 0.00010 -0.00015 -0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00064 0.00034 -0.00032 0.00022 0.00045 -0.00012 0.00006 0.00012 0.00020 0.00002 0.00002 0.00002 -0.00005 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00007 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00005 -0.00008 0.00003 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00014 0.00000 -0.00006 -0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00059 -0.00050 -0.00063 0.00095 0.00098 0.00101 -0.00769 -0.00787 -0.00817 -0.00009 -0.00009 -0.00007 0.00002 0.00007 -0.00039 -0.00043 -0.00045 -0.00011 -0.00014 -0.00017 0.00049 0.00058 0.00049 0.00021 0.00029 0.00021 0.00003 -0.00003 0.00010 -0.00009 0.00043 0.00039 0.00040 0.00041 0.00037 0.00039 0.00038 0.00034 0.00036 0.00011 0.00011 0.00014 0.00013 0.00013 0.00016 0.00015 0.00015 0.00017 -0.00020 -0.00021 -0.00016 -0.00014 -0.00015 -0.00010 -0.00019 -0.00020 -0.00014 0.00000 0.00001 -0.00007 -0.00002 -0.00001 -0.00008 -0.00001 -0.00001 -0.00008 0.00007 -0.00007 0.00005 0.00004 -0.00011 0.00001 0.00009 -0.00006 0.00007 -0.00008 -0.00003 -0.00002 0.00003 -0.00011 0.00008 -0.00009 0.00010 0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00009 0.00011 -0.00010 -0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00004 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00002 3.44331 4.69128 3.53104 3.51848 3.07117 3.05673 2.81312 2.61804 1.89688 2.78581 2.77390 1.94305 2.52667 2.62710 2.91935 2.92153 2.09735 2.09706 2.91195 2.09201 2.09877 2.88959 2.09215 2.09176 2.09461 2.11320 2.09049 2.09006 2.91049 2.10675 2.09168 2.08958 2.09906 2.71995 2.74639 2.71783 2.69798 2.70044 2.61495 2.06168 2.64284 2.06852 2.64301 2.06764 2.69962 2.06930 2.07020 1.64882 1.69152 1.86301 2.03698 1.88575 1.87111 2.07234 2.04046 1.86655 2.05640 1.98376 1.98527 2.05449 1.95938 1.90721 1.91157 1.91235 1.91303 1.85750 1.96506 1.92062 1.90472 1.89905 1.90940 1.86214 1.95161 1.91897 1.91840 1.90320 1.90380 1.86577 1.94326 1.88200 1.95473 1.91477 1.90842 1.85834 1.85598 1.89789 1.89877 1.96254 1.96304 1.88392 1.89673 1.99259 1.88670 1.90378 1.91723 1.86601 1.95311 1.87509 1.86485 1.95338 1.92822 1.88538 2.10404 2.00336 2.17579 2.01839 2.08600 2.17879 2.14507 2.06630 2.07181 2.04435 2.09123 2.14760 2.08772 2.06719 2.12828 2.10089 2.07677 2.10552 2.10563 2.05150 2.12606 2.09937 2.09395 2.08986 2.10267 2.09265 2.08786 -1.85410 0.08749 2.45263 1.76208 -2.37032 -0.35062 -2.75449 1.60596 -0.64669 -3.11800 1.04799 -0.99972 -0.00124 3.13910 3.05296 0.95163 -1.08733 -0.84346 -2.94479 1.29944 -2.87823 1.27576 -0.79816 1.01882 -1.11038 3.09889 3.13834 -0.00187 0.00051 -3.14047 -3.13742 1.02404 -1.01375 1.02038 -1.10135 -3.13914 -1.00811 -3.12983 1.11557 -3.12257 1.04385 -1.00544 -1.00011 -3.11688 1.11702 1.03213 -1.08463 -3.13392 -3.14136 -1.05943 0.97257 -1.00741 1.07451 3.10651 1.02082 3.10274 -1.14844 -3.12946 -1.05418 1.07707 -1.00361 1.07168 -3.08026 1.02817 3.10346 -1.04848 3.05786 0.95198 -1.14973 -1.04295 3.13436 1.03264 0.99702 -1.10886 3.07261 -3.13858 0.00222 0.00171 -3.14068 0.00090 -3.14131 -3.14050 0.00048 3.14074 -0.00106 -0.00106 3.14033 0.00011 3.14149 -3.14127 0.00011 3.14030 -0.00098 -0.00070 3.14120 3.14128 -0.00012 0.00051 -3.14088 -0.00048 3.14127 3.14133 -0.00011 0.00035 -3.14130 -3.14157 -0.00003 0.00025 -3.14129 -3.14150 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.009317 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.703927e-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 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 20 22 22 23 23 24 24 25 21 3 16 5 6 7 14 17 46 13 15 36 17 19 11 12 26 27 13 28 29 14 30 31 32 33 34 35 16 37 38 39 40 20 19 21 22 23 21 41 24 42 25 43 25 44 45 1.8221 2.4825 1.8685 1.8616 1.6251 1.6176 1.4887 1.3854 1.0038 1.4742 1.4679 1.0282 1.3371 1.3902 1.5449 1.546 1.1099 1.1097 1.5409 1.107 1.1106 1.5291 1.1071 1.1069 1.1084 1.1183 1.1062 1.106 1.5401 1.1149 1.1069 1.1058 1.1108 1.4393 1.4533 1.4382 1.4277 1.429 1.3838 1.091 1.3985 1.0946 1.3986 1.0941 1.4286 1.095 1.0955 -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|-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 3 2 2 2 5 5 6 14 3 13 13 15 17 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 8 8 8 11 11 32 4 4 4 12 12 34 8 8 8 16 16 37 2 2 2 15 15 39 4 4 9 19 19 21 9 9 18 17 17 21 1 1 18 18 18 24 19 19 25 22 22 25 23 23 24 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 5 6 7 6 7 7 17 46 15 36 36 19 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 16 37 38 37 38 38 15 39 40 39 40 40 9 20 20 21 22 22 18 23 23 21 41 41 18 20 20 24 42 42 25 43 43 25 44 44 24 45 45 94.4715 96.9539 106.7229 116.7286 108.0329 107.1806 118.743 116.9058 106.9389 117.8119 113.6602 113.7468 117.7122 112.2672 109.2736 109.5245 109.568 109.6092 106.4266 112.5857 110.0421 109.1337 108.8088 109.4027 106.6935 111.8164 109.9504 109.9167 109.0458 109.0798 106.9003 111.3439 107.8314 111.9977 109.7047 109.3456 106.4739 106.34 108.7403 108.7884 112.4454 112.4746 107.9435 108.6793 114.1652 108.0995 109.0803 109.8469 106.912 111.904 107.4268 106.8478 111.9239 110.4823 108.0264 120.5515 114.7848 124.6637 115.6463 119.5189 124.8348 122.9044 118.3894 118.7062 117.1341 119.818 123.0478 119.6185 118.4423 121.9392 120.3721 118.9908 120.637 120.644 117.5412 121.8148 120.285 119.9751 119.7399 120.4737 119.9008 119.6255 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 3 3 3 2 6 7 17 17 17 14 14 15 15 15 36 36 36 13 13 13 36 36 36 19 19 17 17 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 8 8 8 37 37 37 38 38 38 4 4 9 9 21 21 22 22 19 19 22 22 19 19 21 21 9 9 18 18 17 17 41 41 18 18 42 42 19 19 43 43 22 22 44 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 3 3 3 16 16 16 5 5 5 14 14 14 17 17 13 13 13 13 13 13 15 15 15 15 15 15 17 17 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 5 6 7 15 39 40 46 46 46 12 34 35 9 20 11 32 33 11 32 33 16 37 38 16 37 38 4 20 18 23 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 8 32 33 8 32 33 8 32 33 4 34 35 4 34 35 4 34 35 2 39 40 2 39 40 2 39 40 21 41 21 41 9 23 9 23 1 20 1 20 24 42 24 42 25 43 25 43 1 18 1 18 25 44 25 44 24 45 24 45 23 45 23 -106.1983 5.0416 140.5611 100.905 -135.8653 -20.1472 -157.3797 92.4655 -36.5846 -178.6434 60.0503 -57.2758 -0.0719 179.8531 174.9445 54.549 -62.2734 -48.3204 -168.7159 74.4617 -164.9384 73.0626 -45.7594 58.3623 -63.6366 177.5414 179.8115 -0.1057 0.0234 -179.9304 -179.7852 58.6509 -58.1065 58.4399 -63.124 -179.8814 -57.7821 -179.346 63.8966 -178.9168 59.8017 -57.6153 -57.31 -178.5916 63.9915 59.1283 -62.1532 -179.5702 -179.9747 -60.689 55.7333 -57.7125 61.5733 177.9956 58.4994 177.7852 -65.7926 -179.305 -60.4002 61.7151 -57.5016 61.4032 -176.4815 58.9107 177.8156 -60.0692 175.1981 54.5488 -65.8777 -59.7588 179.5918 59.1653 57.1197 -63.5296 176.0439 -179.8223 0.1289 0.0991 -179.9496 0.0577 -179.9886 -179.932 0.0217 179.9508 -0.0635 -0.0602 179.9256 0.0079 179.9958 -179.9807 0.0072 179.9211 -0.0629 -0.0347 179.9813 179.9786 -0.0073 0.0291 -179.9568 -0.0251 179.9815 179.9872 -0.0062 0.0182 -179.9857 -179.9985 -0.0024 0.0122 -179.9839 -179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.76519999999977 AuxInfo=1/0/N:10,24,25,11,12,22,23,13,15,14,16,20,18,21,19,17,1,8,9,5,6,7,4,2,3/E:(21,22)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1/rA:46ClSSOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s2s15;s4s9;;s9s18;s17;s1s18s20;s18;s19;s22;s23s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s20;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.299212 0.000000 16.884382 2.056843 0.000000 5.016094 11.352574 11.976601 0.000000 16.012634 2.819530 1.679174 11.082428 0.000000 16.489445 2.869275 1.421937 11.706385 2.491660 0.000000 18.234808 2.872588 1.424055 13.302835 2.475477 2.513302 0.000000 12.245394 4.067400 4.864650 7.328379 4.425374 4.763219 6.211159 0.000000 4.542982 12.885201 13.509745 2.343929 12.431208 13.400039 14.753938 9.015426 0.000000 8.749468 7.727984 8.401330 3.733407 7.480667 8.318155 9.682995 3.835607 5.188448 0.000000 9.801939 6.507412 7.192948 4.860838 6.472690 7.000728 8.533951 2.469624 6.600571 1.533356 0.000000 7.315281 9.018410 9.667124 2.336188 8.823708 9.434423 10.996454 4.995418 4.198663 1.532560 2.526835 0.000000 11.206609 5.204890 5.932833 6.207872 5.130545 5.960743 7.209919 1.496357 7.699672 2.530070 1.537348 3.891927 0.000000 6.366374 10.239042 10.882803 1.478533 9.904076 10.739964 12.163913 6.308914 2.725850 2.514509 3.877275 1.524254 5.044576 0.000000 13.618246 2.742380 3.603671 8.648301 3.161280 3.839694 4.864164 1.496713 10.174948 5.006998 3.819491 6.315411 2.478196 7.521169 0.000000 14.626274 1.821656 3.029437 9.740143 3.360373 3.133988 4.282669 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6.381073 5.104022 7.606517 6.547718 6.357977 7.468427 8.927590 7.076426 9.283732 8.439453 0.000000 8.990382 7.867375 8.326455 4.059559 7.227460 8.285604 9.557516 4.159169 5.207671 1.108054 2.177317 2.176229 2.759929 2.748626 5.143050 6.503473 5.096927 7.599555 6.544645 6.346977 7.458069 8.920955 7.077224 9.280059 8.439291 1.770110 0.000000 9.780405 6.605935 7.515008 4.981434 7.008739 7.284759 8.870948 2.660681 6.863330 2.181852 1.109972 2.770161 2.174845 4.182387 4.091192 4.905080 6.290719 9.027658 8.243480 7.206757 8.509562 10.433697 9.058638 11.042299 10.410621 2.538567 3.099937 0.000000 9.750468 6.736886 7.157532 4.959373 6.470520 6.768610 8.537032 2.738800 6.851842 2.178161 1.107123 2.754938 2.184869 4.173384 4.110293 5.074841 6.270860 9.009369 8.231560 7.179919 8.484702 10.416317 9.053196 11.030214 10.404197 3.095371 2.548413 1.766217 0.000000 7.238552 9.197174 9.651113 2.530329 8.830698 9.274242 11.008628 5.147014 4.574975 2.187246 2.773298 1.109404 4.201657 2.166810 6.507077 7.546372 3.826380 6.553852 5.912493 4.670459 5.968599 7.966234 6.902384 8.677532 8.203200 3.103040 2.551383 3.108749 2.537654 0.000000 7.258059 9.109557 9.925937 2.546032 9.240643 9.660930 11.277887 5.108121 4.581743 2.186531 2.769044 1.109575 4.200599 2.167399 6.501419 7.438008 3.839722 6.565945 5.920035 4.688895 5.985229 7.977724 6.905709 8.685634 8.207550 2.551291 3.102722 2.548362 3.080962 1.761787 0.000000 11.405984 5.268404 6.281530 6.413935 5.486811 6.517455 7.463512 2.120064 7.711291 2.761604 2.183309 4.188096 1.113392 5.162467 2.741374 4.017572 7.556042 10.116826 9.051682 8.748891 9.923783 11.444183 9.517910 11.778083 10.878096 2.527513 3.082787 2.539676 3.105199 4.745217 4.404135 0.000000 11.407907 5.397418 5.807442 6.423049 4.736350 5.892193 7.023207 2.186457 7.731194 2.779951 2.186811 4.200331 1.111585 5.182485 2.731494 4.189665 7.567767 10.130783 9.071645 8.753974 9.931043 11.459257 9.544215 11.798419 10.903718 3.112652 2.545882 3.100872 2.549380 4.408477 4.754612 1.786164 0.000000 6.585674 10.448492 10.927332 2.100805 9.818798 10.810162 12.168693 6.606300 2.666199 2.840523 4.260390 2.213966 5.264943 1.102726 7.715190 9.012750 2.691593 5.010086 3.980624 4.031011 4.977363 6.318338 4.652077 6.722398 5.996154 3.167166 2.620980 4.800855 4.452892 2.557843 3.115664 5.445170 5.166582 0.000000 6.585298 10.384748 11.191992 2.100919 10.215472 11.164233 12.435280 6.587247 2.668235 2.853585 4.266914 2.213871 5.279109 1.102749 7.725376 8.932590 2.692110 5.010969 3.982305 4.030703 4.977438 6.319296 4.654328 6.723847 5.998139 2.633652 3.189917 4.454884 4.796969 3.114021 2.547780 5.160947 5.489626 1.808238 0.000000 12.168287 4.399096 4.843400 7.352194 4.474526 4.455656 6.250247 1.027208 9.169200 4.084589 2.627826 5.063415 2.081172 6.454671 2.078133 2.715939 8.664610 11.403079 10.557325 9.597580 10.907589 12.805347 11.278932 13.360854 12.646502 4.600786 4.347179 2.877414 2.458574 4.990987 5.208675 2.976655 2.539815 6.712727 6.889520 0.000000 13.911338 2.938063 3.145945 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3.854304 6.396871 2.519356 7.626580 0.000000 14.889418 1.868540 3.221430 9.853043 4.116835 3.114549 4.579935 2.444334 11.479065 6.282510 4.894517 7.448017 3.810494 8.786400 1.540131 0.000000 4.094969 12.799801 13.778768 1.385411 13.838026 12.842402 15.345059 8.751437 1.337067 4.980869 6.266576 3.712838 7.542226 2.449921 10.044799 11.146234 0.000000 2.824676 15.456721 16.469585 4.185315 16.413612 15.564040 18.053231 11.458791 2.497986 7.618042 8.994382 6.474637 10.179731 5.082534 12.695270 13.858520 2.801722 0.000000 4.145316 14.375938 15.426366 3.619263 15.276117 14.601116 17.025571 10.450459 1.390210 6.582049 8.040865 5.630239 9.105473 4.134482 11.613602 12.848148 2.334360 1.453313 0.000000 2.763436 13.904389 14.834605 2.379682 14.993302 13.818175 16.372911 9.829132 2.459377 6.190888 7.342678 4.784572 8.713390 3.745405 11.180617 12.191857 1.439327 2.467597 2.802580 0.000000 1.822089 15.165724 16.120547 3.636682 16.210977 15.126433 17.673313 11.105501 2.833967 7.380056 8.615356 6.049106 9.933939 4.858399 12.426002 13.483483 2.408994 1.438225 2.447435 1.383781 0.000000 3.181084 16.798759 17.827520 5.611623 17.717074 16.941096 19.418558 12.830148 3.779643 8.973470 10.379475 7.879082 11.524096 6.457007 14.038536 15.229247 4.226980 1.427717 2.489009 3.797301 2.540216 0.000000 5.304443 14.809424 15.904251 4.785835 15.606556 15.178852 17.515871 11.024795 2.421549 7.199387 8.722155 6.493855 9.612307 4.965172 12.074682 13.391449 3.633395 2.479770 1.429015 4.231583 3.759216 2.843168 0.000000 4.578301 17.133720 18.204447 6.391991 17.966656 17.402631 19.811166 13.264464 4.240998 9.400085 10.878520 8.481363 11.892302 6.983981 14.385341 15.652043 5.030634 2.452223 2.851489 4.918427 3.799780 1.398532 2.454298 0.000000 5.477440 16.184533 17.284982 6.043740 16.953804 16.564308 18.898017 12.420961 3.707183 8.597975 10.119902 7.868288 11.004542 6.340161 13.458960 14.782670 4.790515 2.840845 2.456756 5.092030 4.276125 2.451908 1.398620 1.428584 0.000000 9.165115 7.894197 9.187448 4.129966 9.181760 8.595268 10.762715 4.161847 5.192432 1.109868 2.179516 2.184325 2.797606 2.772256 5.205139 6.441008 5.146488 7.633837 6.511644 6.426982 7.529668 8.938516 6.994177 9.261834 8.378409 0.000000 9.176759 8.067938 8.901859 4.131871 8.747391 8.130775 10.510657 4.162898 5.228534 1.109719 2.182650 2.184746 2.796290 2.787245 5.243277 6.571101 5.163585 7.667118 6.553300 6.435900 7.548421 8.977349 7.048604 9.310902 8.434623 1.777602 0.000000 10.066600 6.602156 7.793219 5.104259 8.261759 7.013561 9.275801 2.715250 6.918841 2.187316 1.107045 2.807272 2.167944 4.221964 4.083494 4.869615 6.418242 9.164599 8.296362 7.392004 8.692655 10.561018 9.055846 11.129641 10.440731 2.537900 3.101373 0.000000 10.058347 6.826209 7.471316 5.087664 7.793680 6.451177 8.998812 2.732143 6.930955 2.178259 1.110621 2.790190 2.178299 4.216419 4.148875 5.056632 6.414676 9.175907 8.314222 7.381200 8.690918 10.577859 9.085098 11.155957 10.472940 3.094156 2.535053 1.779153 0.000000 7.498637 9.328114 10.042614 2.619527 10.265511 8.989449 11.575163 5.197617 4.646672 2.187198 2.815310 1.107118 4.247231 2.160731 6.593720 7.573812 3.944819 6.708511 5.996695 4.833079 6.143451 8.121722 6.954682 8.815785 8.297966 3.101903 2.536119 3.156880 2.581836 0.000000 7.497989 9.162205 10.279611 2.631867 10.625488 9.392965 11.786487 5.180188 4.629445 2.186611 2.797416 1.106912 4.237313 2.161017 6.549220 7.442961 3.941459 6.691738 5.974943 4.835985 6.137548 8.100791 6.925230 8.788180 8.266563 2.547213 3.101758 2.582501 3.114040 1.778617 0.000000 11.655648 5.332718 6.773511 6.550028 6.800138 6.418020 8.323256 2.098230 7.767883 2.820655 2.180557 4.253788 1.108425 5.255896 2.729879 4.030622 7.677932 10.220131 9.085808 8.905019 10.070166 11.526672 9.493825 11.815820 10.868341 2.595096 3.154212 2.511182 3.096092 4.799338 4.444618 0.000000 11.627309 5.641546 6.439650 6.513572 6.245001 5.844642 8.054768 2.158410 7.737335 2.779666 2.183258 4.223425 1.118268 5.217598 2.855483 4.297959 7.644891 10.193358 9.058686 8.873127 10.041058 11.502478 9.469975 11.794005 10.847029 3.097975 2.544758 3.092998 2.550310 4.432642 4.765778 1.783853 0.000000 6.729795 10.620859 11.481394 2.120870 11.349587 10.620613 13.081919 6.626933 2.697047 2.834865 4.277513 2.203093 5.299067 1.106237 7.804092 9.063114 2.727164 5.076126 4.008944 4.067871 5.034742 6.383598 4.671721 6.787187 6.044934 3.148736 2.621109 4.812696 4.471248 2.542656 3.103010 5.504938 5.165634 0.000000 6.712088 10.486398 11.701125 2.121315 11.691155 10.974874 13.280610 6.623080 2.660371 2.845576 4.273535 2.203279 5.303234 1.106007 7.778332 8.963367 2.708128 5.042781 3.969578 4.054507 5.012291 6.346974 4.626556 6.745062 5.999584 2.617063 3.188052 4.459976 4.804700 3.102509 2.534824 5.211301 5.469706 1.789101 0.000000 12.504151 4.470019 5.049049 7.510579 5.593359 4.125655 6.555024 1.028225 9.267885 4.140379 2.672133 5.136675 2.108812 6.539194 2.104163 2.686167 8.832849 11.584407 10.652140 9.825116 11.136416 12.977083 11.314352 13.487439 12.711747 4.662413 4.388907 2.926306 2.481386 5.059503 5.279116 2.984232 2.599057 6.765931 6.940178 0.000000 14.342145 3.007366 3.664805 9.220718 3.547049 3.472327 5.265989 2.176565 10.576698 5.467730 4.362797 6.835972 2.963946 7.993894 1.114861 2.176578 10.423081 13.028184 11.907654 11.594112 12.813805 14.350776 12.305869 14.646628 13.678730 5.665316 5.404244 4.816150 4.523438 6.952137 7.144996 3.296384 2.870792 8.021691 8.203362 2.556948 0.000000 14.000449 2.992897 4.693519 8.884490 4.786972 4.766139 6.158673 2.095079 10.172637 5.124238 4.093795 6.518047 2.672207 7.629904 1.106873 2.180530 10.058230 12.628305 11.489995 11.251878 12.449525 13.936865 11.860439 14.208041 13.226046 5.008869 5.323795 4.260208 4.642626 6.889411 6.637747 2.413859 3.049189 7.832393 7.624524 2.987565 1.784947 0.000000 14.651414 2.439619 4.088289 9.701244 5.150105 3.965528 5.263536 2.683788 11.400115 6.293061 4.879789 7.343526 4.006603 8.711778 2.206004 1.105765 11.005562 13.726595 12.768330 11.995367 13.297703 15.104454 13.366798 15.574967 14.754347 6.383823 6.758835 4.605663 5.127289 7.530489 7.175606 4.106815 4.730116 9.118633 8.834727 2.975068 3.113583 2.570484 0.000000 14.996707 2.434814 2.828234 10.023521 3.980336 2.253438 4.171756 2.754732 11.765422 6.578975 5.118501 7.639415 4.202909 9.038796 2.191580 1.110762 11.350478 14.102368 13.147573 12.332737 13.652729 15.492496 13.759431 15.975964 15.156747 6.909504 6.817749 5.145289 5.036837 7.604173 7.666432 4.670611 4.601861 9.282529 9.342287 2.564913 2.515538 3.104732 1.793511 0.000000 2.928441 13.796629 14.669039 2.581434 14.950510 13.585032 16.169731 9.721655 3.421624 6.301971 7.273303 4.796356 8.727083 4.066788 11.124805 12.029684 2.196268 3.473258 3.891771 1.090997 2.179845 4.714085 5.320486 5.918717 6.170274 6.648083 6.643904 7.232007 7.208635 4.691715 4.706776 8.998499 8.965471 4.519892 4.517114 9.631465 11.579747 11.273246 11.788226 12.102952 0.000000 2.731619 17.623441 18.626932 6.249011 18.578290 17.690590 20.206086 13.616026 4.670115 9.788094 11.141895 8.601353 12.352376 7.246264 14.866886 16.011360 4.892032 2.179778 3.477026 4.164606 2.788709 1.094612 3.937768 2.171244 3.449303 9.801424 9.835440 11.274640 11.287381 8.773131 8.755338 12.391184 12.367029 7.231713 7.198233 13.716787 15.203071 14.800927 15.854717 16.239147 4.912756 0.000000 6.263808 14.101149 15.219747 4.863610 14.840287 14.569509 16.833139 10.430737 2.608211 6.691076 8.233924 6.204178 8.985947 4.706915 11.396442 12.760413 3.940037 3.460054 2.164527 4.833052 4.610708 3.937085 1.094148 3.458254 2.183293 6.403807 6.464879 8.632706 8.667002 6.749118 6.717025 8.810128 8.786675 4.316254 4.269761 10.782634 11.588088 11.131439 12.781162 13.172485 5.891246 5.031634 0.000000 5.181927 18.197216 19.274164 7.474664 19.008325 18.480638 20.882899 14.346995 5.335728 10.485301 11.968768 9.576368 12.967385 8.078167 15.454484 16.730786 6.106246 3.445209 3.946445 5.903889 4.698472 2.164545 3.440566 1.095028 2.189055 10.329841 10.380765 12.219409 12.248041 9.904313 9.875266 12.874864 12.854560 7.866551 7.823869 14.576661 15.705631 15.261081 16.655044 17.062489 6.861870 2.503453 4.360102 0.000000 6.539835 16.599278 17.723531 6.947520 17.295238 17.072665 19.337820 12.951801 4.584212 9.195881 10.735512 8.607726 11.507266 7.083866 13.910105 15.277574 5.757634 3.936290 3.448782 6.158466 5.371540 3.438494 2.164223 2.188206 1.095504 8.905517 8.967836 11.099439 11.137820 9.084424 9.049444 11.312551 11.293483 6.718646 6.671795 13.294991 14.087687 13.621053 15.285261 15.693788 7.242363 4.348265 2.521615 2.513326 0.000000 18.478369 4.169889 2.358361 13.435403 1.003772 3.240049 2.802478 6.453190 14.758308 9.788976 8.686482 11.101412 7.389336 12.242469 5.291169 5.036582 14.625755 17.187579 16.056233 15.768682 16.982492 18.484590 16.379860 18.730382 17.717908 10.069504 9.535269 9.149700 8.575417 11.025891 11.478479 7.741274 7.075112 12.113228 12.541852 6.411112 4.470209 5.781903 6.057911 4.781559 15.717570 19.341858 15.613257 19.766433 18.050581 0.000000 0.5598298 0.0261550 0.0255090 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= 264 265 265 266 266 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 102963 LenC2= 12850 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 259 260 260 260 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2286.25107132496 -2285.95081498572 0.300256339237 -2286.72106939869 -0.770254412975 -2287.01392269391 -0.292853295215 -2287.00907974835 0.004842945557 -2287.02433101983 -0.015251271482 -2287.04137891886 -0.017047899029 -2287.04166776640 -0.000288847537 -2287.04171707649 -0.000049310092 -2287.04172512228 -0.000008045790 -2287.04172033595 0.000004786331 -2287.04172194176 -0.000001605806 -2287.04172111401 0.000000827744 -2287.04172301171 -0.000001897699 -2287.04172314299 -0.000000131276 -2287.04172314974 -0.000000006751 -2287.04172315024 -0.000000000503 -2287.04172315030 -0.000000000054 -2287.04172315031 -0.000000000019 -2287.04172315 19 2.281139650052e+03 -1.009208223812e+04 3.173039374863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. -1.07678888e+00 8.77990090e-01 9.97574559e-02 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 17 16 16 8 8 8 8 7 7 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 -0.031328078 -0.034179817 0.001625992 0.002150675 0.013164055 -0.091471022 -0.090489424 0.058489615 -0.047775857 0.006749816 -0.006036111 -0.000638364 -0.055683161 0.025618556 0.019694800 -0.033130081 -0.198712773 0.085234498 0.194404356 0.097928586 0.017398866 0.001862165 0.018714901 -0.000073877 0.001499233 -0.001203287 -0.000148681 0.000153166 -0.002776156 0.000728594 0.002249512 0.005022058 -0.003980845 0.001632669 0.003463651 -0.000332142 0.003709523 -0.011521267 -0.008628578 -0.000255818 -0.012851788 -0.000197040 -0.013281438 -0.004015525 0.001037961 -0.016754471 -0.013624696 -0.000463169 -0.017263383 0.003403545 0.001351528 -0.007120990 0.001602673 0.000520744 0.013881773 0.004521101 -0.000897611 0.015161035 0.005679949 -0.000961413 0.010975748 0.022310132 -0.000420182 0.000472631 -0.016655138 -0.000282576 0.017342281 -0.007694551 -0.001326232 -0.005685478 0.015755334 0.000605703 -0.017490817 0.008954582 0.001327226 0.000436511 -0.000311606 -0.001144664 0.000119011 -0.000007149 0.001337748 0.000943577 0.002733606 0.000295535 0.000341331 0.000408705 0.002999597 -0.000668894 0.003304256 0.000800825 -0.000621916 0.003364369 -0.000315725 0.000146202 -0.002728203 0.002237013 0.000344153 0.000968515 0.003598421 0.002221916 0.003152413 -0.000344525 0.002157019 0.003165732 0.000201644 -0.000366711 -0.004151401 0.002802038 0.000535134 -0.001530469 -0.003011044 0.000002915 -0.005989310 0.001175920 0.002338491 0.004512447 0.004007968 0.002406599 0.004420126 0.000608986 0.000031943 -0.001935517 -0.000022981 -0.001301941 -0.001780045 0.000070616 0.002317866 0.000422597 -0.000151422 -0.004451547 0.000209502 0.000306861 -0.000043002 0.003495651 0.000053149 0.009349899 0.012918155 0.012565717 0.198712773 0.030609085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2287.15754358648 -2287.15756225109 -0.000018664610 -2287.15755246629 0.000009784800 -2287.15756213636 -0.000009670065 -2287.15756167201 0.000000464345 -2287.15756382395 -0.000002151944 -2287.15787498371 -0.000311159751 -2287.15787693643 -0.000001952723 -2287.15786623818 0.000010698247 -2287.15787664200 -0.000010403822 -2287.15787705506 -0.000000413058 -2287.15787710233 -0.000000047269 -2287.15787710410 -0.000000001774 -2287.15787710490 -0.000000000799 -2287.15787710499 -0.000000000085 -2287.15787710502 -0.000000000036 -2287.15787711 16 2.278756852154e+03 -9.914977904277e+03 3.086548977651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719102 -88.313939 -88.124195 -18.813195 -18.805572 -18.804065 -18.802817 -14.014832 -14.007264 -10.008213 -9.990150 -9.960966 -9.956372 -9.948079 -9.946076 -9.941439 -9.940979 -9.934290 -9.922579 -9.922566 -9.920296 -9.916655 -9.911837 -9.910785 -9.907071 -9.198099 -7.904572 -7.722811 -7.023835 -7.010238 -7.009681 -5.924675 -5.923720 -5.920577 -5.747556 -5.742184 -5.730892 -1.008874 -0.990195 -0.927365 -0.912341 -0.878311 -0.851391 -0.812882 -0.781378 -0.751798 -0.739968 -0.727306 -0.705191 -0.687814 -0.684531 -0.657054 -0.632514 -0.606938 -0.591538 -0.576385 -0.562909 -0.554710 -0.541077 -0.535890 -0.495480 -0.490814 -0.481864 -0.473493 -0.466284 -0.455324 -0.447979 -0.433598 -0.429270 -0.426857 -0.424032 -0.421879 -0.415706 -0.401241 -0.398565 -0.396732 -0.387229 -0.380559 -0.373594 -0.371635 -0.361863 -0.352485 -0.342899 -0.337354 -0.335016 -0.331513 -0.327399 -0.325145 -0.315844 -0.313296 -0.309385 -0.297989 -0.297131 -0.294242 -0.287148 -0.283430 -0.276007 -0.275470 -0.270447 -0.262792 -0.260839 -0.230066 -0.229629 -0.227624 -0.212558 -0.198140 -0.185483 -0.106328 -0.092303 -0.057798 -0.047091 -0.029855 -0.027860 -0.021369 0.017012 0.030934 0.042654 0.044794 0.057198 0.071312 0.079384 0.080075 0.098132 0.100852 0.108829 0.116469 0.119544 0.124679 0.128949 0.131547 0.133446 0.134509 0.142216 0.145801 0.150197 0.152579 0.159779 0.167495 0.167567 0.171839 0.174494 0.188416 0.190014 0.194131 0.202542 0.206182 0.211398 0.223572 0.224522 0.225717 0.228327 0.230712 0.241022 0.246615 0.253754 0.260550 0.269675 0.278766 0.282379 0.284584 0.287696 0.293977 0.298066 0.307861 0.313519 0.313792 0.326180 0.329827 0.332841 0.335627 0.337887 0.343005 0.343691 0.347543 0.358978 0.363215 0.368918 0.383364 0.387044 0.389739 0.394799 0.398529 0.403153 0.408701 0.415801 0.421495 0.435916 0.438834 0.441842 0.443897 0.452416 0.461049 0.461335 0.469761 0.481097 0.484057 0.497595 0.504231 0.507889 0.519891 0.527984 0.531459 0.539941 0.544340 0.564272 0.576259 0.590035 0.593800 0.607231 0.613596 0.613806 0.614820 0.623861 0.656661 0.661053 0.662613 0.670463 0.682428 0.688367 0.689875 0.697710 0.715393 0.723361 0.741502 0.748473 0.773369 0.775534 0.782891 0.792834 0.798653 0.820360 0.822043 0.826019 0.838019 0.849997 0.868001 0.886359 0.894727 0.911626 0.925309 0.935471 0.949437 0.960023 0.960119 0.965618 0.970889 0.979576 0.988213 1.007052 1.021903 1.032817 1.051968 1.059918 1.071864 1.086309 1.100927 1.108951 1.125886 1.134446 1.139407 1.143313 1.156428 1.163034 1.169882 1.192993 1.201864 1.203333 1.218303 1.264720 1.293512 1.316122 1.347631 1.362136 1.438711 1.454404 1.487575 1.516687 1.546251 1.789111 4.975154 5.018686 5.025956 5.102700 5.123012 5.167618 5.864198 5.896815 5.918143 7.090348 7.332141 8.831525 22.248167 22.450849 22.469716 22.493981 22.509199 22.544574 22.563734 22.582841 22.590239 22.606076 22.648001 22.656632 22.663999 22.671489 22.722101 22.761046 31.474882 31.550861 41.330697 41.361861 41.421805 41.551936 191.281219 191.559554 217.738902 137.016839 121.098377 121.096421 29.119407 29.115640 29.118714 29.118595 22.048625 22.044998 15.955942 15.955581 15.954298 15.958719 15.956162 15.958799 15.958990 15.952992 15.953054 15.955397 15.954977 15.955824 15.954248 15.958465 15.957513 15.956964 21.398166 18.407263 18.395796 20.479143 20.497476 20.497658 17.469578 17.475540 17.478730 17.455410 17.461846 17.477535 2.614119 2.477671 2.781633 2.890506 1.907001 1.762361 2.339586 1.638653 1.534903 1.673768 2.161088 1.702324 1.661949 1.747026 2.209336 2.289264 2.049800 1.639130 1.670946 1.524860 1.691117 1.631201 1.265534 1.349862 1.704005 2.279448 1.486710 1.154212 1.471236 1.113724 1.550394 1.666410 2.110049 1.137770 1.549144 1.413310 1.377480 1.182018 1.502620 1.442266 1.441800 1.461215 2.134364 1.263337 1.305644 1.455789 1.383232 1.472535 1.476530 1.460566 1.420690 1.656825 1.162060 1.450326 1.932703 1.059984 2.219102 2.325495 2.399050 2.271626 1.495516 2.273315 1.821667 2.472997 1.908347 1.928713 1.434927 1.643284 1.722667 2.861597 3.270666 1.612308 1.585053 3.218683 2.765306 1.611188 2.368453 2.667521 1.802299 1.568997 1.839904 1.422126 1.050847 1.257214 1.060045 1.289149 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97483 1.00981 1.09123 0.92678 1.79346 1.79171 1.80222 0.22790 0.22809 0.22775 0.80628 0.78353 0.91230 0.77885 0.74916 0.96937 0.74118 1.22714 0.98020 1.00675 1.10456 0.89636 1.79345 1.80625 1.79115 0.21220 0.21017 0.21403 0.62676 0.79299 0.57251 0.49199 0.81384 0.62001 0.74119 1.22716 0.97950 1.00513 1.18954 0.57635 1.79557 1.79366 1.79811 0.20860 0.21028 0.21044 0.68659 0.64487 0.69263 0.28253 0.41258 0.57469 1.13235 0.85932 0.94722 0.90425 0.97586 1.16570 1.28615 0.17184 0.35449 0.45948 1.13269 0.85915 0.96926 0.96274 1.18529 0.99991 1.14108 0.47060 0.42012 0.41808 1.13290 0.85887 0.98520 1.01381 1.09586 1.05514 1.09534 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl S S O O O O N N 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 -0.041119 0.098463 0.970576 -0.256667 -0.558931 -0.502499 -0.495713 -0.279722 -0.047102 -0.362137 -0.392285 -0.393723 -0.365577 -0.289317 -0.265822 -0.762910 0.105470 0.433997 -0.064121 -0.333779 -0.135198 -0.354004 -0.304402 -0.246326 -0.221166 0.193392 0.194631 0.221798 0.191092 0.213039 0.214097 0.218433 0.199914 0.223011 0.224310 0.272458 0.229125 0.220071 0.298681 0.309207 0.279625 0.253926 0.260675 0.233312 0.233761 0.379455 0.00000 -1.63145392e+00 9.35163575e-01 -1.26802591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1467 2.3769 -0.0322 4.7798 -230.0574 -168.6824 -170.0381 0.2610 2.8045 3.6679 -40.4648 20.9102 19.5545 0.2610 2.8045 3.6679 -1290.0615 67.0457 -24.7092 -151.3762 252.3371 62.8739 -45.5868 25.1895 -9.9498 39.0636 -55296.4414 -1856.6460 -659.1933 516.0471 1032.2440 -608.1168 25.9236 308.2874 39.3389 -8184.6944 -7816.9017 -447.4785 515.8686 52.3109 19.8837 0 -2287.1578771 9.146E-9 1.267E-5 -30.084568,15.5462511,14.5383169,0.1940769,2.0851141,2.7269674 C01 [X(C16H21Cl1N2O4S2)] -1.6314539 0.9351636 -0.0126803 @ -0.000013182 -0.000015697 0.000002994 0.000016009 0.000011041 -0.000025363 0.000013149 -0.000046404 0.000036687 0.000008731 0.000029161 -0.000002244 0.000014308 0.000057696 0.000015795 0.000003114 -0.000004336 0.000006905 -0.000026343 0.000011050 -0.000035270 -0.000001116 0.000042340 0.000020025 -0.000010535 -0.000007858 0.000007151 0.000005742 0.000000095 -0.000000003 -0.000010193 -0.000000713 -0.000000622 0.000001117 0.000003865 0.000001080 0.000017793 -0.000019333 -0.000006355 -0.000022434 -0.000036878 0.000002926 -0.000027165 -0.000016399 -0.000001170 0.000005988 -0.000018183 -0.000018410 0.000009210 -0.000002832 0.000001474 -0.000009753 -0.000011743 0.000010557 0.000010853 0.000008541 -0.000028484 -0.000002592 -0.000007717 0.000001159 0.000017945 0.000022415 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AuxInfo=1/0/N:10,24,25,11,12,22,23,13,15,14,16,20,18,21,19,17,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1;2.1,3.1,4.3/rA:46ClS1S3OOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s2s15;s4s9;;s9s18;s17;s1s18s20;s18;s19;s22;s23s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s20;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000218769 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H21ClN2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.76519999999977 0 1 AuxInfo=1/0/N:10,24,25,11,12,22,23,13,15,14,16,20,18,21,19,17,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1;2.1,3.1,4.3/rA:46ClS1S3OOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s2s15;s4s9;;s9s18;s17;s1s18s20;s18;s19;s22;s23s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s20;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3014.inp" -scrdir="/scratch/" chk=000218769-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 000218769 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 35 32 32 16 16 16 16 14 14 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 34.9688527 31.9720718 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 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 3 0 0 0 0 0 0 2 2 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 (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| 0.000091 0.000022 0.077864 0.024555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.978921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.5142181686 316 720 316 106 106 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.76519999999977 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9.342286 2.564913 2.515538 3.104732 1.793511 0.000000 2.928442 13.796629 14.669039 2.581434 14.950511 13.585033 16.169731 9.721654 3.421624 6.301971 7.273303 4.796356 8.727082 4.066788 11.124805 12.029683 2.196268 3.473258 3.891771 1.090998 2.179846 4.714085 5.320487 5.918717 6.170275 6.648083 6.643903 7.232007 7.208636 4.691715 4.706775 8.998499 8.965471 4.519892 4.517113 9.631464 11.579747 11.273245 11.788226 12.102951 0.000000 2.731619 17.623441 18.626933 6.249011 18.578291 17.690590 20.206086 13.616026 4.670115 9.788094 11.141896 8.601353 12.352376 7.246264 14.866887 16.011359 4.892032 2.179778 3.477027 4.164605 2.788709 1.094612 3.937769 2.171244 3.449304 9.801424 9.835440 11.274640 11.287381 8.773131 8.755338 12.391185 12.367029 7.231713 7.198234 13.716788 15.203072 14.800927 15.854718 16.239147 4.912756 0.000000 6.263808 14.101150 15.219747 4.863610 14.840287 14.569510 16.833140 10.430737 2.608211 6.691076 8.233924 6.204178 8.985947 4.706915 11.396442 12.760412 3.940037 3.460053 2.164526 4.833052 4.610708 3.937084 1.094148 3.458253 2.183292 6.403807 6.464879 8.632706 8.667003 6.749118 6.717025 8.810129 8.786675 4.316254 4.269761 10.782634 11.588089 11.131439 12.781163 13.172485 5.891246 5.031634 0.000000 5.181927 18.197217 19.274165 7.474664 19.008326 18.480639 20.882900 14.346995 5.335729 10.485302 11.968769 9.576368 12.967385 8.078168 15.454485 16.730786 6.106246 3.445209 3.946446 5.903889 4.698472 2.164545 3.440566 1.095028 2.189055 10.329841 10.380765 12.219409 12.248042 9.904313 9.875266 12.874864 12.854560 7.866552 7.823870 14.576662 15.705632 15.261081 16.655045 17.062489 6.861871 2.503454 4.360102 0.000000 6.539835 16.599278 17.723531 6.947520 17.295238 17.072666 19.337820 12.951801 4.584213 9.195881 10.735512 8.607725 11.507265 7.083866 13.910106 15.277573 5.757634 3.936290 3.448782 6.158466 5.371540 3.438494 2.164223 2.188206 1.095504 8.905516 8.967835 11.099439 11.137820 9.084424 9.049444 11.312551 11.293482 6.718646 6.671796 13.294991 14.087687 13.621053 15.285261 15.693788 7.242363 4.348266 2.521615 2.513326 0.000000 18.478370 4.169889 2.358361 13.435403 1.003771 3.240048 2.802478 6.453190 14.758308 9.788976 8.686481 11.101411 7.389336 12.242469 5.291168 5.036582 14.625755 17.187579 16.056232 15.768682 16.982492 18.484589 16.379860 18.730381 17.717908 10.069503 9.535269 9.149700 8.575416 11.025891 11.478479 7.741274 7.075112 12.113228 12.541851 6.411112 4.470208 5.781903 6.057910 4.781559 15.717569 19.341858 15.613257 19.766434 18.050581 0.000000 C16H21ClN2O4S2 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 0 383.76519999999977 AuxInfo=1/0/N:10,24,25,11,12,22,23,13,15,14,16,20,18,21,19,17,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1;2.1,3.1,4.3/rA:46ClS1S3OOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s2s15;s4s9;;s9s18;s17;s1s18s20;s18;s19;s22;s23s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s20;s22;s23;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5598298 0.0261550 0.0255090 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= 20910 NPrTT= 102963 LenC2= 12850 LenP2D= 38537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 260 260 260 260 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2286.31905782099 -2285.95041085628 0.368646964710 -2286.31832835526 -0.367917498981 -2284.30607969617 2.012248659088 -2286.67576751955 -2.369687823380 -2286.83200438781 -0.156236868262 -2287.09731727138 -0.265312883574 -2287.12540725610 -0.028089984715 -2286.50950211264 0.615905143461 -2287.12340097719 -0.613898864554 -2287.12555448910 -0.002153511910 -2287.15701511114 -0.031460622036 -2287.15745530508 -0.000440193940 -2287.15760398342 -0.000148678342 -2287.15762176983 -0.000017786411 -2287.15784642136 -0.000224651527 -2287.15783719628 0.000009225079 -2287.15782779929 0.000009396990 -2287.15784411410 -0.000016314807 -2287.15784813752 -0.000004023417 -2287.15784891865 -0.000000781130 -2287.15784892338 -0.000000004731 -2287.15784892439 -0.000000001017 -2287.15784892477 -0.000000000377 -2287.15784892488 -0.000000000114 -2287.15784892494 -0.000000000052 -2287.15784892497 -0.000000000039 -2287.15784892 27 2.278756976364e+03 -9.914978091065e+03 3.086549047607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 510000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 2.79D+04 1.64D+02. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.15D+04 1.67D+01. 138 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 4.76D+01 9.77D-01. 138 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 4.04D-02 2.52D-02. 100 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 7.52D-06 2.42D-04. 19 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 6.15D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 7.60D-14 5.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.421 16.234 258.928 25.809 2.216 173.412 2079.602 -6.548 594.384 161.804 51.685 433.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4569.700S 2017-11-28T19:27:33.000+01:00 -100.71911 -88.31393 -88.12419 -18.81319 -18.80557 -18.80406 -18.80282 -14.01483 -14.00726 -10.00821 -9.99015 -9.96096 -9.95637 -9.94808 -9.94608 -9.94144 -9.94098 -9.93429 -9.92258 -9.92256 -9.92029 -9.91665 -9.91184 -9.91079 -9.90707 -9.19811 -7.90457 -7.72281 -7.02384 -7.01025 -7.00969 -5.92467 -5.92372 -5.92057 -5.74755 -5.74218 -5.73089 -1.00887 -0.99019 -0.92737 -0.91234 -0.87831 -0.85139 -0.81288 -0.78137 -0.75180 -0.73997 -0.72731 -0.70519 -0.68781 -0.68453 -0.65705 -0.63251 -0.60694 -0.59154 -0.57638 -0.56291 -0.55471 -0.54108 -0.53589 -0.49548 -0.49081 -0.48186 -0.47349 -0.46628 -0.45532 -0.44798 -0.43360 -0.42927 -0.42686 -0.42403 -0.42188 -0.41571 -0.40124 -0.39856 -0.39673 -0.38723 -0.38056 -0.37359 -0.37163 -0.36186 -0.35249 -0.34290 -0.33735 -0.33502 -0.33151 -0.32740 -0.32514 -0.31584 -0.31330 -0.30939 -0.29799 -0.29713 -0.29424 -0.28715 -0.28343 -0.27601 -0.27547 -0.27044 -0.26279 -0.26084 -0.23006 -0.22963 -0.22763 -0.21256 -0.19814 -0.18548 -0.10633 -0.09230 -0.05780 -0.04709 -0.02986 -0.02786 -0.02136 0.01702 0.03093 0.04265 0.04480 0.05720 0.07131 0.07939 0.08008 0.09814 0.10085 0.10883 0.11647 0.11954 0.12468 0.12895 0.13155 0.13345 0.13451 0.14222 0.14580 0.15020 0.15258 0.15978 0.16749 0.16757 0.17184 0.17449 0.18842 0.19001 0.19413 0.20254 0.20618 0.21140 0.22357 0.22453 0.22572 0.22833 0.23071 0.24104 0.24662 0.25375 0.26055 0.26969 0.27877 0.28238 0.28459 0.28770 0.29398 0.29807 0.30787 0.31352 0.31380 0.32618 0.32983 0.33284 0.33563 0.33789 0.34301 0.34370 0.34755 0.35898 0.36322 0.36892 0.38337 0.38705 0.38974 0.39480 0.39853 0.40316 0.40870 0.41580 0.42150 0.43592 0.43884 0.44184 0.44390 0.45242 0.46106 0.46134 0.46976 0.48110 0.48406 0.49759 0.50423 0.50789 0.51989 0.52799 0.53146 0.53994 0.54434 0.56427 0.57626 0.59004 0.59381 0.60724 0.61360 0.61380 0.61482 0.62385 0.65667 0.66105 0.66261 0.67044 0.68242 0.68837 0.68987 0.69771 0.71539 0.72336 0.74150 0.74847 0.77337 0.77553 0.78288 0.79283 0.79863 0.82036 0.82204 0.82602 0.83802 0.85000 0.86800 0.88636 0.89473 0.91163 0.92531 0.93547 0.94944 0.96002 0.96012 0.96562 0.97089 0.97958 0.98821 1.00705 1.02190 1.03281 1.05196 1.05991 1.07186 1.08631 1.10093 1.10895 1.12589 1.13445 1.13941 1.14331 1.15643 1.16304 1.16989 1.19300 1.20186 1.20333 1.21830 1.26473 1.29352 1.31612 1.34763 1.36214 1.43871 1.45441 1.48758 1.51669 1.54625 1.78911 4.97516 5.01869 5.02597 5.10271 5.12302 5.16763 5.86420 5.89681 5.91813 7.09035 7.33215 8.83151 22.24817 22.45085 22.46971 22.49398 22.50920 22.54457 22.56374 22.58284 22.59024 22.60607 22.64800 22.65663 22.66400 22.67149 22.72210 22.76105 31.47488 31.55086 41.33070 41.36186 41.42181 41.55194 191.28122 191.55956 217.73889 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 Cl S S O O O O N N 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 -0.041104 0.098425 0.970668 -0.256661 -0.558949 -0.502535 -0.495721 -0.279736 -0.047119 -0.362143 -0.392297 -0.393747 -0.365557 -0.289318 -0.265803 -0.762911 0.105486 0.433952 -0.064117 -0.333787 -0.135201 -0.353957 -0.304379 -0.246313 -0.221173 0.193397 0.194633 0.221800 0.191097 0.213048 0.214103 0.218430 0.199909 0.223008 0.224313 0.272461 0.229117 0.220069 0.298684 0.309205 0.279623 0.253916 0.260665 0.233305 0.233757 0.379455 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 Cl S S O O O O N N C C C C C C C C C C C C C C C C -0.041104 0.098425 0.970668 -0.256661 -0.179493 -0.502535 -0.495721 -0.007275 -0.047119 0.025887 0.020600 0.033404 0.052782 0.158003 0.183384 -0.155022 0.105486 0.433952 -0.064117 -0.054164 -0.135201 -0.100041 -0.043715 -0.013008 0.012585 0.00000 1.60806882e+00 9.74922546e-01 8.95366605e-03 5.55421278e+02 1.62339296e+01 2.58927700e+02 2.58093805e+01 2.21565457e+00 1.73411794e+02 -1.3369 -0.0024 -0.0023 0.0005 2.2208 5.6768 8.0112 12.5784 16.1006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9592 12.0926 16.0182 19.9020 30.7661 40.4972 52.4110 65.0401 76.7898 101.6697 106.6847 109.9953 112.6742 124.2007 129.5978 141.9521 147.7036 160.3310 163.3913 187.3833 199.6328 213.4272 217.7983 219.6707 242.0776 271.8233 293.2914 306.3849 309.8958 331.9274 357.5628 396.9060 403.5670 418.8010 436.2998 474.7399 509.8366 525.4420 525.7053 530.8035 568.9417 586.1784 607.3951 654.6108 670.8519 700.7728 735.1328 738.2477 746.5036 766.9344 774.1010 775.8427 804.8663 827.5131 837.3414 865.4077 880.9579 900.4251 931.2823 938.0590 952.7901 966.5354 978.4332 986.6406 995.3706 1015.8487 1023.4445 1026.8511 1055.4099 1061.4999 1064.8166 1082.3707 1107.6538 1113.0390 1118.5391 1151.3700 1155.5048 1158.1245 1172.3637 1186.1790 1228.3859 1234.1336 1246.8083 1259.7125 1269.0268 1271.8916 1286.1281 1287.7824 1292.0793 1295.6329 1304.5369 1332.3288 1346.0191 1358.8476 1376.4542 1382.2383 1393.4110 1409.1049 1424.3088 1452.8701 1456.5076 1465.2120 1467.5378 1472.8062 1479.8348 1486.2369 1490.6044 1492.0876 1547.4317 1590.3084 1622.9671 2874.6429 2915.7983 2954.8519 2958.9907 2966.2857 2990.3616 2997.4258 2999.0820 3004.6656 3024.8883 3037.5401 3048.6820 3054.6838 3073.5329 3135.2818 3148.0098 3163.2363 3173.6783 3196.2864 3453.3365 3458.0756 7.5794 7.7251 7.2929 6.7393 8.8729 6.0912 3.0638 2.3929 3.4642 3.7427 6.1765 2.5557 3.4877 3.0369 2.9196 2.5230 6.8391 2.7610 4.1799 1.9675 6.9874 4.3721 4.7576 5.0616 4.6113 7.2230 7.7440 5.9658 6.2513 4.2296 7.6153 5.9469 13.1805 3.3840 4.2064 3.6655 6.1078 11.2817 8.4633 3.4449 5.0860 5.2732 1.2973 6.8135 4.2202 4.5589 1.0705 6.0781 1.2385 1.1227 2.1772 1.7237 8.0284 14.7064 1.2099 1.4643 1.5382 7.1473 9.2324 7.4786 1.2340 1.3593 2.0261 4.9678 1.3236 3.8676 2.2369 2.3432 2.6809 1.4280 2.6174 2.2365 2.6923 2.0714 1.3544 1.5611 1.3323 2.5652 1.1741 1.4467 1.2897 1.2525 1.7688 1.3003 2.1897 1.3611 1.1055 1.1014 1.1656 1.6892 1.7339 1.3988 2.0438 1.7655 2.2743 1.4645 3.7743 3.0442 1.0761 2.8856 1.2486 1.0868 1.0707 1.1043 1.1010 1.1335 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