Gaussian 09 GINC-KIMIK2069 CBGUSER 000257587 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.26799999999974 0 1 AuxInfo=1/0/N:26,20,21,16,17,22,23,18,19,9,10,25,24,15,11,12,13,14,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42SO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s7;s1s9;;s11;s4s7s11;s5s7s12;s1;s11;s12;s15;s15;s16;s17s20;s18;s19;s8s22s23;s6s8;s25;s9;s9;s10;s10;s16;s17;s18;s19;s22;s23;s20;s21;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13052.inp" -scrdir="/scratch/" chk=000257587.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 000257587 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 26 26 26 2 3 10 15 13 14 25 9 13 14 24 25 39 10 27 28 29 30 12 13 16 14 17 18 19 20 31 21 32 22 33 23 34 21 37 38 24 35 24 36 26 40 41 42 1.4528 1.456 1.7764 1.7251 1.2011 1.2044 1.2106 1.484 1.4446 1.4384 1.4231 1.4242 1.0238 1.5271 1.1189 1.1189 1.1112 1.1113 1.4234 1.5028 1.3776 1.5028 1.3776 1.4001 1.3999 1.416 1.0911 1.416 1.0907 1.3921 1.0982 1.3913 1.0966 1.3897 1.0914 1.0913 1.4078 1.0963 1.4157 1.0868 1.5012 1.0985 1.1048 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 9 9 13 24 24 25 7 7 7 10 10 27 1 1 1 9 9 29 12 12 13 11 11 14 4 4 7 5 5 7 1 1 18 11 11 20 12 12 21 15 15 22 15 15 23 16 16 21 17 17 20 18 18 24 19 19 24 8 8 22 6 6 8 25 25 25 40 40 41 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 26 26 26 3 10 15 10 15 15 13 14 14 25 39 39 10 27 28 27 28 28 9 29 30 29 30 30 13 16 16 14 17 17 7 11 11 7 12 12 18 19 19 20 31 31 21 32 32 22 33 33 23 34 34 21 37 37 20 38 38 24 35 35 24 36 36 22 23 23 8 26 26 40 41 42 41 42 42 119.6546 107.2571 108.751 107.1291 108.9598 103.96 123.7825 123.6551 112.5075 126.3169 115.6851 117.9979 111.1986 108.1808 108.35 110.9404 110.8988 107.1235 110.9433 111.6205 110.5331 109.7369 110.0009 103.7828 108.9549 121.2531 129.7918 108.8541 121.2186 129.9273 124.2651 131.0164 104.7168 124.4685 130.5931 104.9365 120.1382 120.147 119.6899 117.6614 121.4761 120.8625 117.6787 121.4738 120.8476 120.7684 119.8468 119.3831 120.6259 119.9996 119.3733 121.0935 118.8663 120.0403 121.0948 118.8822 120.023 119.3388 120.1715 120.4883 119.3408 119.6859 120.9729 122.6117 117.1713 120.2164 122.2303 124.3948 113.3747 112.7762 109.7162 112.6978 106.6373 108.0637 106.5911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 15 15 15 2 2 3 3 10 10 13 13 13 14 14 14 9 9 14 14 9 9 13 13 25 25 39 39 24 24 39 39 7 7 7 27 27 27 28 28 28 13 13 16 16 12 12 16 16 12 12 13 13 11 11 17 17 11 11 14 14 1 1 19 19 1 1 18 18 11 11 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 37 37 18 18 35 35 19 19 36 36 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 24 24 24 24 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 9 29 30 9 29 30 9 29 30 18 19 18 19 18 19 10 27 28 10 27 28 4 11 4 11 5 12 5 12 22 23 22 23 6 26 6 26 1 29 30 1 29 30 1 29 30 14 17 14 17 4 7 4 7 20 31 20 31 5 7 5 7 21 32 21 32 22 33 22 33 23 34 23 34 21 37 21 37 20 38 20 38 24 35 24 35 24 36 24 36 17 38 17 38 8 23 8 23 8 22 8 22 40 41 42 40 41 42 121.8549 -115.4174 -0.4499 -7.7791 114.9486 -130.0838 -123.0529 -0.3253 114.6423 15.9318 -162.2465 147.9294 -30.2489 -98.0979 83.7238 108.3987 -13.6644 -129.4775 -68.7018 169.2351 53.422 1.3626 -179.0618 178.7503 -1.6741 -0.3655 179.1878 -177.7571 1.7962 1.653 -178.6088 -178.2553 1.4829 0.7101 -179.4102 -179.3835 0.4963 171.0835 47.2722 -66.3028 -68.4691 167.7196 54.1446 50.45 -73.3613 173.0637 0.2061 -179.7974 -179.9664 0.0301 -179.6132 0.8517 0.5788 -178.9563 0.0296 -179.955 179.8172 -0.1674 178.3292 -1.1858 -1.6669 178.818 -0.0612 179.9171 179.9345 -0.0871 -179.8398 -0.3207 -1.6531 177.8659 179.703 0.1081 1.5165 -178.0784 -0.0567 179.9703 179.928 -0.0451 0.034 -179.9844 -179.9445 0.0371 0.7822 -179.6419 -178.7391 0.8368 -0.5178 179.7054 179.0797 -0.6972 0.0254 -179.956 179.9982 0.0167 179.9583 0.2278 0.3837 -179.3468 179.8963 -0.3589 -0.3298 179.4151 118.6226 -0.0847 -118.6838 -61.2542 -179.9614 61.4395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 14174 LenP2D= 43214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.14D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00080 0.00188 0.00346 0.00685 0.00953 0.01097 0.01144 0.01338 0.01380 0.01554 0.01649 0.01719 0.01811 0.01897 0.01974 0.01987 0.02046 0.02064 0.02069 0.02120 0.02125 0.02152 0.02169 0.02195 0.02199 0.02225 0.02339 0.03763 0.04040 0.04131 0.04356 0.04623 0.05395 0.06206 0.06815 0.07529 0.07802 0.08313 0.09711 0.09899 0.11502 0.12446 0.13268 0.14479 0.14989 0.15797 0.15924 0.15990 0.16001 0.16005 0.16011 0.16017 0.16069 0.16295 0.16534 0.16695 0.17696 0.21514 0.21715 0.22018 0.22265 0.22506 0.22657 0.22956 0.23604 0.23872 0.24442 0.24666 0.25024 0.25075 0.25096 0.25424 0.25967 0.26697 0.28503 0.29831 0.30937 0.31662 0.31949 0.32105 0.32246 0.32447 0.32546 0.33219 0.33498 0.33634 0.33894 0.33925 0.34179 0.34605 0.34653 0.34700 0.34740 0.34881 0.35261 0.36743 0.37915 0.38141 0.39491 0.40194 0.40733 0.40977 0.41777 0.41996 0.42966 0.43820 0.44669 0.45573 0.45961 0.46196 0.47816 0.47895 0.52370 0.56889 0.69074 0.76826 0.98532 1.00502 1.05381 RFO step: Lambda=-1.59887634D-08. 1 2 3 0.00212299 0.00000129 0.00000000 0.00000079 0.00000001 0.00000001 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 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 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 3.09172 3.10419 3.75364 3.56431 2.36920 2.37729 2.38896 2.77524 2.70792 2.68875 2.68504 2.64904 1.93205 2.90077 2.08261 2.09993 2.07896 2.07855 2.67770 2.83048 2.65039 2.83008 2.65026 2.65135 2.65715 2.68306 2.06807 2.68274 2.06812 2.66530 2.06992 2.65847 2.06786 2.67945 2.06949 2.06949 2.68931 2.06152 2.69213 2.07322 2.88442 2.08596 2.08424 2.08650 2.11786 1.86780 1.87179 1.85440 1.89020 1.84466 2.16032 2.16924 1.95326 2.24586 2.01211 2.02521 1.96754 1.86819 1.90792 1.93733 1.89350 1.88774 1.89502 1.81570 1.77562 1.98211 2.01917 1.95112 1.89350 2.11980 2.26988 1.89310 2.11996 2.27013 2.17832 2.26500 1.83985 2.17890 2.25917 1.84505 2.05347 2.07565 2.15315 2.05110 2.10877 2.12332 2.05133 2.10947 2.12237 2.07453 2.09204 2.11648 2.05140 2.11875 2.11297 2.11226 2.08782 2.08310 2.11191 2.08841 2.08287 2.08349 2.11436 2.08533 2.10781 2.07973 2.09565 2.14474 2.04249 2.09594 2.15489 2.12870 1.99956 1.99254 1.89929 1.90128 1.90048 1.89669 1.86976 2.18122 -1.98578 0.04366 -0.10487 2.01132 -2.24243 -2.11088 0.00531 2.03474 0.08652 -3.01078 2.40011 -0.69719 -1.90180 1.28408 1.85471 -0.28037 -2.32111 -1.31828 2.82983 0.78909 -0.02864 3.10858 3.14091 -0.00505 0.04649 -3.10626 -3.12323 0.00720 0.02298 -3.12449 -3.11280 0.02291 0.00914 -3.12524 -3.13829 0.01052 2.36031 0.34982 -1.94080 -1.82716 2.44554 0.15491 0.24472 -1.76577 2.22679 0.00363 -3.13715 3.14095 0.00017 3.13760 0.00068 0.00077 -3.13615 0.00000 -3.14011 3.13629 -0.00381 3.12317 -0.00656 -0.01933 3.13412 0.00016 3.13863 -3.14042 -0.00195 -3.10395 0.01959 -0.00878 3.11477 3.10628 -0.04778 0.01166 3.14079 -0.00049 -3.14107 3.13960 -0.00098 -0.00066 3.13989 -3.13910 0.00144 0.00220 3.14081 -3.12108 0.01753 -0.00813 3.13544 -3.13730 0.00627 0.00084 -3.13971 3.14142 0.00088 3.13645 0.00091 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0.00104 0.00104 0.00102 0.00091 0.00091 0.00088 -0.00007 -0.00011 0.00005 0.00001 0.00016 0.00012 0.00004 0.00000 -0.00007 -0.00012 -0.00009 -0.00014 0.00002 -0.00018 0.00004 -0.00016 0.00015 0.00021 0.00008 0.00011 0.00017 0.00004 0.00013 0.00019 0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00006 -0.00003 -0.00005 -0.00001 -0.00007 -0.00003 0.00003 0.00000 0.00005 0.00002 0.00012 0.00012 0.00006 0.00006 -0.00018 -0.00006 -0.00013 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00002 -0.00007 0.00011 0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00003 0.00000 0.00005 0.00002 -0.00003 0.00002 -0.00003 0.00095 0.00096 0.00101 0.00114 0.00116 0.00121 -0.00001 -0.00011 0.00020 0.00004 0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00005 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00011 0.00010 0.00000 -0.00005 0.00012 -0.00004 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00007 0.00002 -0.00015 -0.00005 0.00003 0.00003 0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00110 -0.00117 -0.00114 -0.00099 -0.00106 -0.00102 -0.00108 -0.00115 -0.00111 -0.00120 -0.00115 -0.00126 -0.00121 -0.00129 -0.00124 0.00145 0.00142 0.00141 0.00131 0.00127 0.00127 -0.00011 -0.00018 0.00002 -0.00005 0.00016 0.00019 0.00003 0.00006 -0.00052 -0.00053 -0.00041 -0.00042 0.00017 0.00003 0.00006 -0.00007 0.00022 0.00036 0.00020 0.00021 0.00035 0.00019 0.00021 0.00035 0.00019 0.00002 0.00004 -0.00004 -0.00001 -0.00005 0.00002 0.00001 0.00008 -0.00001 0.00002 -0.00008 -0.00005 -0.00002 -0.00004 -0.00005 -0.00007 0.00003 -0.00001 0.00006 0.00003 0.00011 0.00018 0.00006 0.00013 -0.00015 -0.00012 -0.00011 -0.00008 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00012 -0.00005 -0.00019 0.00007 0.00010 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00007 0.00008 0.00001 0.00001 -0.00001 -0.00002 -0.00009 -0.00006 -0.00006 0.00004 0.00007 0.00008 3.09171 3.10407 3.75384 3.56436 2.36920 2.37731 2.38892 2.77528 2.70794 2.68870 2.68501 2.64907 1.93205 2.90075 2.08261 2.09996 2.07895 2.07855 2.67769 2.83047 2.65039 2.83007 2.65026 2.65135 2.65716 2.68305 2.06807 2.68274 2.06812 2.66529 2.06992 2.65846 2.06788 2.67946 2.06949 2.06949 2.68932 2.06152 2.69213 2.07322 2.88445 2.08595 2.08424 2.08650 2.11774 1.86790 1.87178 1.85435 1.89032 1.84462 2.16028 2.16930 1.95323 2.24582 2.01214 2.02521 1.96758 1.86814 1.90794 1.93737 1.89343 1.88776 1.89486 1.81565 1.77565 1.98214 2.01924 1.95116 1.89349 2.11979 2.26989 1.89309 2.11998 2.27012 2.17831 2.26500 1.83986 2.17891 2.25913 1.84508 2.05346 2.07567 2.15314 2.05109 2.10878 2.12331 2.05132 2.10947 2.12238 2.07454 2.09203 2.11647 2.05139 2.11876 2.11296 2.11227 2.08781 2.08310 2.11191 2.08841 2.08287 2.08350 2.11433 2.08535 2.10783 2.07972 2.09563 2.14474 2.04252 2.09592 2.15488 2.12870 1.99959 1.99254 1.89929 1.90128 1.90046 1.89672 1.86976 2.18012 -1.98694 0.04253 -0.10586 2.01027 -2.24345 -2.11196 0.00416 2.03363 0.08533 -3.01193 2.39885 -0.69840 -1.90309 1.28284 1.85617 -0.27895 -2.31969 -1.31697 2.83110 0.79036 -0.02875 3.10841 3.14093 -0.00510 0.04665 -3.10608 -3.12320 0.00726 0.02246 -3.12502 -3.11322 0.02249 0.00931 -3.12520 -3.13823 0.01044 2.36053 0.35019 -1.94060 -1.82695 2.44589 0.15510 0.24493 -1.76542 2.22698 0.00364 -3.13711 3.14091 0.00016 3.13754 0.00069 0.00077 -3.13608 -0.00002 -3.14009 3.13621 -0.00386 3.12316 -0.00661 -0.01937 3.13405 0.00019 3.13862 -3.14036 -0.00193 -3.10384 0.01977 -0.00871 3.11490 3.10613 -0.04790 0.01156 3.14072 -0.00047 -3.14105 3.13959 -0.00099 -0.00068 3.13986 -3.13909 0.00145 0.00222 3.14070 -3.12114 0.01734 -0.00806 3.13554 -3.13726 0.00633 0.00084 -3.13971 3.14142 0.00088 3.13639 0.00086 -0.00214 -3.13767 -3.13370 0.00218 0.00587 -3.14143 3.04627 0.91949 -1.11348 -0.10228 -2.22906 2.02115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000007 0.008028 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.478145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 25 26 26 26 2 3 10 15 13 14 25 9 13 14 24 25 39 10 27 28 29 30 12 13 16 14 17 18 19 20 31 21 32 22 33 23 34 21 37 38 24 35 24 36 26 40 41 42 1.6361 1.6427 1.9863 1.8862 1.2537 1.258 1.2642 1.4686 1.433 1.4228 1.4209 1.4018 1.0224 1.535 1.1021 1.1112 1.1001 1.0999 1.417 1.4978 1.4025 1.4976 1.4025 1.403 1.4061 1.4198 1.0944 1.4196 1.0944 1.4104 1.0954 1.4068 1.0943 1.4179 1.0951 1.0951 1.4231 1.0909 1.4246 1.0971 1.5264 1.1038 1.1029 1.1041 -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 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 2 2 2 3 3 10 9 9 13 24 24 25 7 7 7 10 10 27 1 1 1 9 9 29 12 12 13 11 11 14 4 4 7 5 5 7 1 1 18 11 11 20 12 12 21 15 15 22 15 15 23 16 16 21 17 17 20 18 18 24 19 19 24 8 8 22 6 6 8 25 25 25 40 40 41 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 26 26 26 3 10 15 10 15 15 13 14 14 25 39 39 10 27 28 27 28 28 9 29 30 29 30 30 13 16 16 14 17 17 7 11 11 7 12 12 18 19 19 20 31 31 21 32 32 22 33 33 23 34 34 21 37 37 20 38 38 24 35 35 24 36 36 22 23 23 8 26 26 40 41 42 41 42 42 121.3442 107.0172 107.2455 106.2495 108.3006 105.6914 123.7773 124.2885 111.9134 128.6781 115.2853 116.0359 112.7316 107.0394 109.3157 111.001 108.4893 108.1594 108.5765 104.0319 101.7354 113.5665 115.6897 111.7912 108.4894 121.4556 130.0544 108.4664 121.4649 130.0687 124.8088 129.7752 105.4155 124.8418 129.4409 105.7137 117.6551 118.9262 123.3665 117.5194 120.8236 121.657 117.5327 120.8639 121.6031 118.8617 119.8648 121.2652 117.5363 121.3953 121.0645 121.0238 119.6232 119.353 121.0037 119.6568 119.3395 119.3752 121.1441 119.4804 120.7686 119.1597 120.0716 122.8843 117.0261 120.0887 123.4664 121.9657 114.5666 114.1639 108.8212 108.9356 108.8895 108.6726 107.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 15 15 15 2 2 3 3 10 10 13 13 13 14 14 14 9 9 14 14 9 9 13 13 25 25 39 39 24 24 39 39 7 7 7 27 27 27 28 28 28 13 13 16 16 12 12 16 16 12 12 13 13 11 11 17 17 11 11 14 14 1 1 19 19 1 1 18 18 11 11 31 31 12 12 32 32 15 15 33 33 15 15 34 34 16 16 37 37 18 18 35 35 19 19 36 36 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 9 9 9 9 9 9 13 13 13 13 14 14 14 14 24 24 24 24 25 25 25 25 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 9 29 30 9 29 30 9 29 30 18 19 18 19 18 19 10 27 28 10 27 28 4 11 4 11 5 12 5 12 22 23 22 23 6 26 6 26 1 29 30 1 29 30 1 29 30 14 17 14 17 4 7 4 7 20 31 20 31 5 7 5 7 21 32 21 32 22 33 22 33 23 34 23 34 21 37 21 37 20 38 20 38 24 35 24 35 24 36 24 36 17 38 17 38 8 23 8 23 8 22 8 22 40 41 42 40 41 124.9747 -113.7765 2.5016 -6.0085 115.2403 -128.4815 -120.9447 0.3041 116.5823 4.9574 -172.5049 137.5162 -39.9461 -108.9652 73.5725 106.2672 -16.0638 -132.9897 -75.5317 162.1374 45.2115 -1.6408 178.1086 179.9611 -0.2895 2.6634 -177.9758 -178.9482 0.4126 1.3169 -179.02 -178.3506 1.3126 0.5239 -179.0629 -179.8107 0.6025 135.2359 20.0434 -111.1999 -104.6884 140.1191 8.8758 14.0214 -101.1711 127.5856 0.2078 -179.7455 179.963 0.0097 179.771 0.0387 0.0439 -179.6884 -0.0003 -179.9152 179.6964 -0.2185 178.9447 -0.3759 -1.1073 179.5721 0.0092 179.8303 -179.933 -0.1119 -177.8434 1.1227 -0.5029 178.4631 177.9767 -2.7374 0.6682 179.9541 -0.0281 -179.9701 179.886 -0.056 -0.0376 179.9023 -179.8572 0.0826 0.1262 179.9553 -178.8248 1.0042 -0.4658 179.6475 -179.7542 0.3591 0.0481 -179.8919 179.9903 0.0502 179.7051 0.0519 -0.1269 -179.78 -179.5483 0.1247 0.3373 -179.9896 174.5435 52.6865 -63.7946 -5.8628 -127.7199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.26799999999974 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8.379618 2.470114 1.419647 9.482130 7.643648 1.417906 0.000000 4.147134 4.441695 5.176725 8.923130 5.947874 2.900136 7.029130 2.497972 6.432424 5.209126 8.799940 8.010706 8.264944 6.790565 2.422426 10.061155 8.616935 1.410414 2.857852 10.552775 9.904037 0.000000 4.148628 5.237509 4.588737 8.165096 4.187657 4.388212 5.934028 2.426503 5.683959 4.928613 7.486787 6.425835 7.246244 5.275758 2.405248 8.735654 6.804460 2.829189 1.406799 9.016786 8.156924 2.467313 0.000000 4.671095 5.371272 5.407962 9.058959 5.455859 2.987417 6.966638 1.420861 6.598465 5.584324 8.552642 7.579728 8.234197 6.446276 2.785760 9.781797 7.985753 2.446164 2.461530 10.100265 9.290549 1.423124 1.424611 0.000000 7.087973 7.510648 7.892047 11.390616 7.802808 1.264181 9.371473 1.401812 9.077213 7.970524 10.762421 9.756079 10.562661 8.776757 5.230575 11.892300 9.972238 4.477486 4.993344 12.071117 11.182869 3.071360 3.775428 2.544293 0.000000 8.496057 9.004611 9.195121 12.588702 8.776926 2.443580 10.520864 2.464556 10.348486 9.319296 11.742727 10.652095 11.688812 9.786718 6.617290 12.805687 10.692422 5.970015 6.189400 12.839107 11.849454 4.574227 4.852036 3.845596 1.526372 0.000000 3.486244 4.258967 3.510218 2.540434 3.998388 10.119414 2.078427 8.926327 1.102070 2.187101 4.027203 4.366506 2.610697 3.402096 4.997877 5.226792 5.753974 6.062479 5.381090 6.429568 6.647511 7.291393 6.726656 7.577881 10.042258 11.352580 0.000000 2.675241 3.978824 2.150602 3.848509 2.832519 9.174505 2.114527 7.740038 1.111235 2.161720 4.359933 4.115597 3.339715 2.775297 3.939505 5.721165 5.340374 5.219655 4.035075 6.655359 6.497784 6.343935 5.402628 6.419420 8.954819 10.199183 1.792418 0.000000 2.493098 3.520827 3.524292 4.205125 3.004359 7.362380 2.597857 6.236847 2.217423 1.100141 4.445246 4.144385 3.635392 2.979689 2.862809 5.728631 5.250002 3.748084 3.236072 6.570199 6.370601 4.727533 4.319920 4.964502 7.274237 8.566865 3.046938 2.820548 0.000000 2.458479 2.733287 3.589964 3.979704 4.463998 8.305428 3.231275 7.531773 2.242757 1.099922 5.186903 5.305553 3.953792 4.206109 3.688718 6.393901 6.588787 4.331752 4.525140 7.493853 7.576696 5.582254 5.721978 6.178274 8.440172 9.844904 2.412162 2.992835 1.821690 0.000000 8.203403 9.211935 8.314906 3.065440 5.767734 13.063719 4.247659 11.569934 5.493535 6.362182 2.176622 3.452663 2.934446 4.539313 8.913090 1.094375 3.975243 9.958015 8.692191 2.201023 3.468911 10.754738 9.588596 10.583957 12.711756 13.677699 5.416965 6.209075 6.249138 6.643009 0.000000 7.098862 8.620912 6.964312 5.765800 3.060847 10.118970 4.241155 8.094755 5.491307 6.057571 3.452985 2.177009 4.540231 2.935192 6.845793 3.975277 1.094405 7.976288 5.882347 3.468278 2.200332 8.259276 6.256513 7.475484 9.366756 9.985924 6.287847 5.580882 5.460505 6.971035 5.069567 0.000000 2.914566 2.514321 4.269326 7.990408 6.084722 4.724036 6.448571 4.678960 5.502838 4.142520 8.476708 7.988684 7.605932 6.662923 2.167680 9.775696 8.900888 1.095354 3.452512 10.538934 10.150511 2.189218 3.923950 3.450013 5.183510 6.706574 6.115059 5.516291 4.053576 4.178751 10.292401 8.786528 0.000000 2.976649 4.503023 2.919309 6.433538 2.408792 6.430962 4.108035 4.608453 3.829953 3.529817 5.865994 4.868030 5.506355 3.524650 2.185780 7.202685 5.486186 3.461930 1.094265 7.632076 6.894254 3.952040 2.182929 3.458752 5.939028 7.029361 4.886002 3.367961 3.188043 4.536017 8.023977 5.105470 4.348639 0.000000 5.009253 5.020629 6.117484 9.789609 7.004230 2.181035 7.998939 2.742275 7.373088 6.066087 9.741779 8.993691 9.187767 7.807610 3.421769 10.974535 9.588743 2.184237 3.948618 11.470619 10.842338 1.090909 3.451640 2.177939 2.777057 4.292136 8.179163 7.336235 5.594579 6.302934 11.638064 9.236995 2.543167 5.042851 0.000000 5.010686 6.228757 5.222865 8.537380 4.188683 4.897136 6.234825 2.639011 6.189522 5.634450 7.555021 6.359695 7.513440 5.353000 3.402480 8.739156 6.523495 3.926289 2.164889 8.856184 7.860751 3.461244 1.097101 2.190770 4.037538 4.810582 7.270982 5.853745 4.976490 6.517551 9.667814 5.828392 5.021015 2.506092 4.357037 0.000000 9.662453 10.883152 9.694560 5.358714 6.357844 13.571824 5.725862 11.868987 7.165120 7.966192 3.410185 3.893422 4.788557 5.368686 9.977634 2.179975 3.453873 11.038374 9.434482 1.095125 2.175332 11.578962 10.057213 11.119647 13.023920 13.748621 7.379734 7.703413 7.594133 8.457138 2.535572 4.365254 11.571153 8.717802 12.476330 9.871396 0.000000 9.222713 10.642661 9.156493 6.358891 5.355233 12.274302 5.723517 10.358490 7.164267 7.848802 3.893758 3.410344 5.369287 4.788643 9.140413 3.454107 2.180193 10.216953 8.299850 2.175189 1.095128 10.524384 8.672157 9.801344 11.547317 12.087410 7.711604 7.463304 7.289516 8.586118 4.365802 2.535099 10.944373 7.561125 11.447140 8.258966 2.491319 0.000000 6.558497 7.408098 7.055865 10.445927 6.354318 3.222491 8.253715 1.022396 8.148023 7.314272 9.504783 8.348973 9.475136 7.434929 4.701423 10.620603 8.416791 4.520860 3.932992 10.672483 9.657009 3.377815 2.528604 2.074873 2.066043 2.529164 9.199193 7.914941 6.577480 8.014925 11.531532 7.691829 5.508098 4.630498 3.746217 2.290734 11.632092 9.951902 0.000000 8.638774 9.332156 9.204648 12.469286 8.431405 3.365152 10.334629 2.577601 10.281232 9.378541 11.428644 10.261228 11.494033 9.474872 6.756846 12.453575 10.178946 6.326353 6.106110 12.384296 11.315469 4.994205 4.708286 3.989142 2.219838 1.103843 11.326364 10.092163 8.590030 10.004445 13.375242 9.398185 7.180348 6.817287 4.933506 4.420039 13.275266 11.477578 2.189809 0.000000 9.117335 9.556709 9.944374 12.979742 9.362953 2.718948 11.011032 3.228010 10.892345 9.797980 12.122649 11.078961 12.104053 10.295543 7.253208 13.122944 11.089631 6.523842 6.899968 13.131318 12.174116 5.128888 5.594456 4.537369 2.152326 1.102932 11.880669 10.840321 8.987534 10.255961 13.969761 10.418505 7.187487 7.759610 4.723027 5.587328 13.998232 12.385608 3.357702 1.795333 0.000000 9.029599 9.455218 9.655614 13.419735 9.554083 2.788247 11.317008 3.156505 11.054365 10.027363 12.642867 11.541115 12.534693 10.609564 7.178636 13.745509 11.608914 6.471490 6.805235 13.803516 12.801645 5.084441 5.499095 4.466129 2.154691 1.104128 12.043567 10.833475 9.348012 10.542057 14.619461 10.882318 7.144684 7.655548 4.707360 5.478733 14.732308 13.046764 3.249240 1.793873 1.775641 0.000000 0.2859323 0.0858753 0.0701869 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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 14350 LenP2D= 43551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.88D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1576.68140884897 -1576.89907163317 -0.217662784200 -1577.16982144985 -0.270749816685 -1575.86910857577 1.300712874085 -1577.34933683513 -1.480228259366 -1577.44678434793 -0.097447512791 -1577.45286332437 -0.006078976448 -1577.45324947936 -0.000386154989 -1577.45330025243 -0.000050773067 -1577.45332016013 -0.000019907704 -1577.45329070756 0.000029452573 -1577.45329772374 -0.000007016179 -1577.45329407929 0.000003644448 -1577.45329862374 -0.000004544447 -1577.45329876851 -0.000000144775 -1577.45329876996 -0.000000001446 -1577.45329877035 -0.000000000390 -1577.45329877037 -0.000000000023 -1577.45329877035 0.000000000025 -1577.45329877 19 1.573151208212e+03 -8.383822570719e+03 2.890795172563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. 3.55360424e-01 2.85682217e+00 -2.57833345e+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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009747547 0.103667201 -0.033771928 -0.039537080 -0.030067609 0.179460415 0.031877018 -0.142776564 -0.112083804 0.023734058 -0.053303122 0.052358510 -0.062953238 0.020310294 -0.042412883 -0.006153331 0.010371053 0.072872527 -0.003420248 -0.000635223 0.003809810 -0.000627458 0.000379161 0.004841201 0.013931610 -0.008976415 -0.012741458 0.051641066 0.053269441 0.002799517 -0.019105314 -0.004815500 -0.004871983 -0.005340064 -0.017273710 0.010683586 -0.027295750 0.050602411 -0.053317605 0.061406735 -0.025117462 0.043664868 -0.047642561 0.033208827 -0.023164005 0.014881876 0.001577832 0.005568482 0.001756375 0.012934878 -0.008983025 0.006040764 -0.002400509 0.014511857 0.011694457 -0.007785861 -0.010406195 0.013583108 -0.005330768 0.010191507 -0.006296798 0.011639333 -0.011765889 -0.008543636 0.005388706 0.010411320 -0.002258043 0.001066804 0.003603762 -0.011125132 0.008802084 -0.013030744 0.014944049 -0.016512014 -0.067768068 -0.015871899 0.011686152 -0.004090749 -0.001185017 0.008468693 -0.005539834 0.002190130 0.003284055 0.008671381 -0.004577051 -0.008685062 -0.002990492 -0.006290275 -0.008640708 -0.000782821 0.000835483 -0.001687166 0.001683979 -0.002106108 0.000911460 -0.001603967 0.000942943 -0.000951028 -0.001742640 -0.000002308 -0.000441707 0.000965209 0.002883331 -0.002222690 -0.004236854 -0.001331168 0.000776952 -0.006079805 0.002294789 0.001492695 -0.000102212 0.001700750 0.002076395 -0.000834585 -0.001551557 0.001340656 0.001323008 0.004234923 0.000933534 -0.003395496 0.002877152 -0.002051935 0.001174038 0.000015874 -0.004513561 -0.002877934 0.179460415 0.032121277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1577.54439202381 -1577.54442567255 -0.000033648741 -1577.54454334837 -0.000117675821 -1577.54454075667 0.000002591698 -1577.54454332543 -0.000002568758 -1577.54454906055 -0.000005735121 -1577.54455106588 -0.000002005331 -1577.54455108291 -0.000000017032 -1577.54455108378 -0.000000000869 -1577.54455108401 -0.000000000230 -1577.54455108413 -0.000000000121 -1577.54455108 11 1.570963401640e+03 -8.331910816042e+03 2.866452186059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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 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 -88.281390 -18.786902 -18.785745 -18.756310 -18.754916 -18.753672 -14.074523 -14.064418 -10.044014 -10.042651 -10.027197 -9.980552 -9.961975 -9.956232 -9.955493 -9.955134 -9.954459 -9.950772 -9.950125 -9.948838 -9.948456 -9.935006 -9.934457 -9.932897 -9.922650 -9.920620 -7.873738 -5.893696 -5.891750 -5.890573 -1.003217 -0.985465 -0.970084 -0.956844 -0.903445 -0.884392 -0.866937 -0.824003 -0.802680 -0.761636 -0.727991 -0.722506 -0.713948 -0.704299 -0.684699 -0.653665 -0.634035 -0.617840 -0.594184 -0.581752 -0.576074 -0.561745 -0.536246 -0.531557 -0.509617 -0.489165 -0.484471 -0.463875 -0.452031 -0.450089 -0.448310 -0.440024 -0.426211 -0.426042 -0.424039 -0.422534 -0.415828 -0.412006 -0.403113 -0.398109 -0.392643 -0.388026 -0.379581 -0.376214 -0.374646 -0.371465 -0.365183 -0.362307 -0.359305 -0.353848 -0.347141 -0.346400 -0.333155 -0.330009 -0.291294 -0.273044 -0.268899 -0.262067 -0.258814 -0.251701 -0.243355 -0.240536 -0.232412 -0.229627 -0.227668 -0.220964 -0.219192 -0.137340 -0.091774 -0.081046 -0.073382 -0.061239 -0.036208 -0.034961 -0.010174 -0.004554 -0.001251 0.011700 0.030420 0.069943 0.074367 0.082350 0.085272 0.086267 0.087931 0.094675 0.099701 0.101446 0.114190 0.116450 0.116776 0.120555 0.130418 0.142698 0.147572 0.151527 0.152787 0.158550 0.162884 0.173392 0.177102 0.179971 0.186486 0.188873 0.202228 0.205562 0.208562 0.212645 0.217828 0.232115 0.233668 0.239194 0.246437 0.251471 0.253647 0.255819 0.261786 0.263907 0.268375 0.276733 0.288915 0.290590 0.295284 0.300798 0.304867 0.310308 0.312119 0.315557 0.318194 0.323555 0.328474 0.331180 0.338619 0.341328 0.344236 0.349931 0.350738 0.357733 0.365042 0.369062 0.375433 0.377224 0.383444 0.391284 0.403608 0.405227 0.413221 0.415445 0.420091 0.422321 0.428363 0.431259 0.438948 0.445876 0.452214 0.465850 0.468816 0.485077 0.486227 0.497292 0.499531 0.519109 0.523444 0.529123 0.544264 0.568458 0.574024 0.583378 0.588344 0.595485 0.603095 0.616519 0.620316 0.628480 0.635308 0.643339 0.649839 0.660106 0.666858 0.686868 0.702375 0.714743 0.723905 0.750984 0.752197 0.756634 0.766703 0.776170 0.789290 0.792954 0.805964 0.810066 0.817079 0.823455 0.832555 0.857782 0.870857 0.875385 0.890063 0.892383 0.905636 0.911928 0.926238 0.932519 0.943671 0.952905 0.969040 0.975521 0.993207 1.007959 1.020331 1.032167 1.041330 1.055289 1.062666 1.071373 1.084463 1.094385 1.105280 1.126601 1.135882 1.147118 1.160606 1.179733 1.199343 1.217978 1.231526 1.254593 1.275490 1.288882 1.362963 1.400576 1.421478 1.426725 1.450968 1.477447 1.561047 1.657611 1.666618 1.724757 5.083491 5.129650 5.184648 7.422489 22.228742 22.269844 22.391224 22.452554 22.486070 22.526331 22.533144 22.546026 22.550999 22.557686 22.593581 22.604971 22.611581 22.650616 22.657351 22.700107 22.755228 22.763283 31.471579 31.472394 41.428940 41.457962 41.515220 41.525949 41.542556 191.668527 121.097959 29.116702 29.116965 29.119403 29.117343 29.119222 22.044382 22.044694 15.955514 15.955757 15.958853 15.957182 15.957594 15.955164 15.951355 15.951037 15.953170 15.954756 15.954814 15.956226 15.956218 15.954298 15.954567 15.954320 15.954323 15.955104 18.405521 17.467701 17.473360 17.475821 2.387679 2.664414 2.453553 2.578438 2.190749 2.107017 2.836799 1.546735 1.597376 1.528244 1.819778 1.670238 1.663011 1.621577 1.672815 1.861975 1.964388 1.827556 1.562039 1.562263 1.588227 1.983536 1.611381 1.308396 1.280029 1.492048 1.402584 1.631598 1.454405 1.569805 1.617373 1.379844 1.398170 1.619145 1.355977 1.121151 1.458274 1.599574 1.650590 1.828088 1.905519 1.564145 1.914120 1.563691 1.407326 1.551839 1.637696 1.750730 1.785631 1.369923 1.371885 1.438537 1.345934 1.419485 1.654319 1.799661 1.253176 2.087115 1.827631 1.213514 2.209509 2.381281 2.182933 2.296192 2.158921 2.215886 1.918938 1.931063 1.595312 1.860216 2.913730 1.411471 2.264539 1.798012 2.448264 2.496046 2.238786 2.556795 1.281705 1.441233 1.556642 1.347634 1.801921 1.793018 1.556921 1.698834 1.201285 1.420839 1.351926 1.497625 1.296389 1.770874 1.240546 1.349442 1.570471 1.274649 1.692062 1.599633 1.491649 1.641656 1.541282 1.364347 1.354081 1.770790 1.320149 1.678652 1.364098 1.581663 1.230310 1.437680 1.495699 1.391565 1.703957 1.829936 1.373470 1.690422 1.600179 1.575688 1.456820 1.419595 1.465751 1.447485 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0.50421 0.18087 0.51036 0.21727 0.51091 0.22050 0.50477 0.20012 0.50367 0.18919 0.50279 0.17707 0.51383 0.25328 0.51380 0.24415 0.51393 0.24488 0.49640 0.19627 0.51091 0.27476 0.50309 0.23388 0.50268 0.23486 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 S O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.887458 -0.551876 -0.538242 -0.189837 -0.216165 -0.246309 -0.232940 -0.453790 -0.356480 -0.602475 0.183931 0.188274 0.092765 0.107247 -0.110629 -0.349310 -0.352308 -0.263702 -0.182262 -0.208258 -0.208919 -0.322355 -0.444614 0.498170 0.227606 -0.778947 0.267305 0.323642 0.291464 0.314924 0.272368 0.268590 0.295114 0.307135 0.320136 0.232890 0.242054 0.241195 0.307335 0.214332 0.263028 0.262456 0.00000 1.24853767e+00 3.72732989e+00 -2.12224124e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1735 9.4739 -5.3942 11.3545 -143.5314 -170.8061 -157.5758 -2.4196 14.3783 -7.3825 13.7731 -13.5017 -0.2714 -2.4196 14.3783 -7.3825 250.1674 206.0169 -74.3067 63.7855 182.3409 -189.6969 -2.0285 76.4962 -69.1514 27.7973 -14290.5494 -3554.7607 -1551.4602 446.1425 494.5366 -88.5878 739.3354 -133.5141 744.2934 -2603.0506 -2652.4651 -836.5733 -72.5362 29.6759 5.7662 0 -1577.5445511 8.537E-9 1.106E-5 10.2399403,-10.0381731,-0.2017671,-1.7989425,10.6899454,-5.4886978 C01 [X(C18H16N2O5S1)] 1.2485377 3.7273299 -2.1222412 @ 0.000002265 -0.000039130 -0.000067419 0.000000001 -0.000008974 0.000005939 -0.000014575 0.000031292 0.000053824 0.000002195 -0.000003554 -0.000004215 0.000007528 0.000000687 0.000001650 0.000008970 0.000005664 0.000001134 -0.000002764 -0.000004145 -0.000016887 0.000008884 -0.000008790 0.000009588 0.000010984 -0.000008949 0.000002302 0.000019971 0.000015589 0.000009191 -0.000005524 -0.000003425 -0.000006188 0.000010335 -0.000000208 0.000001636 -0.000003748 0.000012352 0.000002508 -0.000000904 0.000004114 0.000008243 0.000007399 -0.000007828 0.000002889 0.000004851 0.000004159 -0.000002458 -0.000001982 0.000004143 -0.000004165 -0.000012781 0.000006426 -0.000003583 -0.000007067 0.000009804 -0.000003372 0.000000174 -0.000002243 -0.000000317 -0.000006184 0.000000511 -0.000006822 0.000003904 -0.000000450 0.000005460 -0.000000724 -0.000010088 0.000009569 -0.000009783 0.000021700 -0.000007515 -0.000000648 -0.000030342 -0.000003502 0.000005278 0.000011382 -0.000000873 -0.000000843 0.000004927 0.000003341 -0.000007812 0.000000692 -0.000003792 0.000001802 -0.000001808 0.000000700 -0.000002080 0.000000501 0.000000947 0.000001143 0.000001463 -0.000002989 -0.000001525 -0.000000562 -0.000001928 0.000000896 0.000000922 0.000002824 0.000003648 -0.000000846 0.000001732 -0.000003307 -0.000002068 0.000004241 -0.000002075 -0.000001171 -0.000001699 -0.000000663 0.000000824 -0.000002465 -0.000001141 0.000000527 -0.000002414 -0.000001297 0.000001541 0.000002789 -0.000004653 0.000000467 0.000004078 -0.000004472 -0.000001955 0.000002339 -0.000003676 -0.000003153 0.000005679 356.26799999999974 AuxInfo=1/0/N:26,20,21,16,17,22,23,18,19,9,10,25,24,15,11,12,13,14,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42SO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s7;s1s9;;s11;s4s7s11;s5s7s12;s1;s11;s12;s15;s15;s16;s17s20;s18;s19;s8s22s23;s6s8;s25;s9;s9;s10;s10;s16;s17;s18;s19;s22;s23;s20;s21;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000257587 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H16N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.26799999999974 0 1 AuxInfo=1/0/N:26,20,21,16,17,22,23,18,19,9,10,25,24,15,11,12,13,14,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42SO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s7;s1s9;;s11;s4s7s11;s5s7s12;s1;s11;s12;s15;s15;s16;s17s20;s18;s19;s8s22s23;s6s8;s25;s9;s9;s10;s10;s16;s17;s18;s19;s22;s23;s20;s21;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15390.inp" -scrdir="/scratch/" chk=000257587-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257587 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000059 0.074619 0.026636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2316.9506873451 300 700 300 97 97 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 42 42 42 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 0 356.26799999999974 AuxInfo=1/0/N:26,20,21,16,17,22,23,18,19,9,10,25,24,15,11,12,13,14,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42SO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s7;s1s9;;s11;s4s7s11;s5s7s12;s1;s11;s12;s15;s15;s16;s17s20;s18;s19;s8s22s23;s6s8;s25;s9;s9;s10;s10;s16;s17;s18;s19;s22;s23;s20;s21;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636066 0.000000 1.642665 2.858501 0.000000 5.697437 6.480695 5.875349 0.000000 4.094021 5.672800 3.930264 4.709128 0.000000 7.046065 7.191851 8.018210 11.546136 8.343159 0.000000 4.059960 5.295934 4.105620 2.382499 2.377442 9.661387 0.000000 6.090408 6.757368 6.763011 10.276236 6.475031 2.348982 8.162850 0.000000 2.871328 3.987646 2.941825 2.971470 2.974848 9.231871 1.468594 7.919879 0.000000 1.986339 2.919659 2.910316 3.888555 3.402090 7.989406 2.501055 6.936157 1.535023 0.000000 6.336305 7.536644 6.387558 2.493620 3.591632 11.166781 2.331940 9.561045 3.756089 4.640889 0.000000 5.951622 7.338355 5.918757 3.589249 2.493829 10.276611 2.328403 8.503375 3.754999 4.525233 1.416978 0.000000 5.310136 6.357949 5.418347 1.253724 3.569449 10.828969 1.432968 9.391665 2.559329 3.540979 1.497827 2.365895 0.000000 4.504677 5.956457 4.441731 3.563737 1.258010 9.237279 1.422823 7.500194 2.556469 3.279221 2.365376 1.497612 2.366357 0.000000 1.886153 2.839718 2.863857 6.842572 4.061610 5.295067 4.884615 4.205080 4.128536 3.087016 6.907449 6.213171 6.206691 4.825854 0.000000 7.711115 8.855993 7.778249 3.204366 4.881733 12.317654 3.709755 10.718324 5.093188 5.953004 1.402527 2.459483 2.629503 3.705351 8.258969 0.000000 7.060386 8.510575 6.983498 4.880301 3.201248 10.626181 3.705131 8.719916 5.091424 5.769044 2.459533 1.402456 3.705794 2.629395 7.049031 2.880918 0.000000 2.825361 3.041665 4.019606 7.860608 5.352687 4.259374 6.076168 3.768124 5.289133 4.024817 8.034510 7.390178 7.313595 6.071071 1.403034 9.343677 8.191260 0.000000 2.846099 4.132738 3.240840 6.997411 3.298557 5.391605 4.777490 3.729162 4.360471 3.670420 6.577609 5.640540 6.148074 4.319940 1.406104 7.905113 6.261941 2.472993 0.000000 8.598900 9.854656 8.619135 4.592716 5.268094 12.613086 4.687705 10.890824 6.142392 6.945068 2.413115 2.798435 3.862922 4.274830 8.906764 1.419812 2.469725 9.992584 8.359411 0.000000 8.319416 9.703874 8.277453 5.269034 4.590052 11.832021 4.686022 9.974809 6.141772 6.868428 2.798775 2.413084 4.275408 3.862719 8.379617 2.470114 1.419647 9.482131 7.643648 1.417906 0.000000 4.147134 4.441695 5.176725 8.923130 5.947875 2.900135 7.029131 2.497972 6.432425 5.209126 8.799940 8.010707 8.264945 6.790566 2.422427 10.061156 8.616935 1.410414 2.857851 10.552776 9.904037 0.000000 4.148628 5.237508 4.588736 8.165096 4.187657 4.388213 5.934028 2.426504 5.683959 4.928613 7.486786 6.425835 7.246244 5.275758 2.405248 8.735653 6.804460 2.829189 1.406799 9.016786 8.156924 2.467314 0.000000 4.671095 5.371271 5.407962 9.058958 5.455859 2.987416 6.966638 1.420862 6.598465 5.584324 8.552641 7.579728 8.234197 6.446277 2.785760 9.781796 7.985752 2.446164 2.461530 10.100265 9.290549 1.423124 1.424612 0.000000 7.087973 7.510648 7.892046 11.390616 7.802809 1.264181 9.371474 1.401811 9.077213 7.970524 10.762421 9.756079 10.562662 8.776757 5.230575 11.892300 9.972237 4.477485 4.993344 12.071118 11.182869 3.071359 3.775429 2.544293 0.000000 8.496057 9.004611 9.195121 12.588702 8.776926 2.443580 10.520865 2.464556 10.348487 9.319296 11.742727 10.652095 11.688813 9.786719 6.617291 12.805687 10.692422 5.970015 6.189400 12.839107 11.849455 4.574226 4.852036 3.845596 1.526372 0.000000 3.486244 4.258966 3.510218 2.540434 3.998388 10.119414 2.078428 8.926328 1.102070 2.187101 4.027203 4.366507 2.610697 3.402096 4.997877 5.226793 5.753975 6.062480 5.381090 6.429569 6.647511 7.291393 6.726656 7.577881 10.042258 11.352580 0.000000 2.675241 3.978824 2.150602 3.848508 2.832520 9.174505 2.114528 7.740038 1.111235 2.161720 4.359933 4.115598 3.339716 2.775297 3.939505 5.721166 5.340374 5.219655 4.035075 6.655360 6.497785 6.343935 5.402628 6.419421 8.954819 10.199183 1.792418 0.000000 2.493098 3.520827 3.524292 4.205124 3.004359 7.362380 2.597857 6.236847 2.217423 1.100141 4.445245 4.144385 3.635392 2.979688 2.862809 5.728630 5.250002 3.748085 3.236071 6.570198 6.370601 4.727533 4.319920 4.964502 7.274237 8.566865 3.046938 2.820548 0.000000 2.458479 2.733287 3.589963 3.979704 4.463999 8.305428 3.231276 7.531774 2.242757 1.099922 5.186903 5.305553 3.953793 4.206108 3.688719 6.393901 6.588787 4.331752 4.525140 7.493853 7.576696 5.582255 5.721978 6.178274 8.440172 9.844905 2.412162 2.992835 1.821691 0.000000 8.203403 9.211935 8.314906 3.065441 5.767734 13.063720 4.247659 11.569935 5.493535 6.362183 2.176623 3.452663 2.934446 4.539313 8.913090 1.094376 3.975244 9.958016 8.692191 2.201023 3.468912 10.754739 9.588596 10.583957 12.711757 13.677700 5.416966 6.209075 6.249138 6.643010 0.000000 7.098862 8.620912 6.964312 5.765800 3.060846 10.118969 4.241155 8.094755 5.491307 6.057571 3.452985 2.177009 4.540232 2.935193 6.845793 3.975277 1.094404 7.976288 5.882347 3.468279 2.200332 8.259276 6.256512 7.475483 9.366755 9.985924 6.287848 5.580883 5.460504 6.971035 5.069567 0.000000 2.914565 2.514321 4.269326 7.990408 6.084722 4.724035 6.448572 4.678960 5.502839 4.142520 8.476708 7.988684 7.605933 6.662923 2.167680 9.775696 8.900888 1.095354 3.452512 10.538934 10.150511 2.189218 3.923950 3.450013 5.183510 6.706573 6.115059 5.516292 4.053577 4.178751 10.292401 8.786528 0.000000 2.976649 4.503023 2.919309 6.433538 2.408792 6.430961 4.108036 4.608453 3.829953 3.529818 5.865994 4.868030 5.506355 3.524651 2.185779 7.202685 5.486186 3.461930 1.094265 7.632076 6.894254 3.952041 2.182929 3.458752 5.939028 7.029361 4.886002 3.367962 3.188043 4.536017 8.023977 5.105470 4.348639 0.000000 5.009253 5.020629 6.117484 9.789609 7.004229 2.181035 7.998939 2.742275 7.373088 6.066087 9.741778 8.993690 9.187767 7.807610 3.421769 10.974534 9.588742 2.184236 3.948618 11.470619 10.842338 1.090909 3.451641 2.177938 2.777057 4.292137 8.179162 7.336235 5.594579 6.302934 11.638064 9.236994 2.543166 5.042851 0.000000 5.010687 6.228758 5.222865 8.537380 4.188683 4.897136 6.234826 2.639011 6.189522 5.634450 7.555021 6.359695 7.513441 5.353001 3.402481 8.739156 6.523495 3.926289 2.164890 8.856185 7.860751 3.461245 1.097101 2.190771 4.037538 4.810582 7.270982 5.853746 4.976491 6.517551 9.667815 5.828391 5.021015 2.506093 4.357037 0.000000 9.662453 10.883152 9.694560 5.358714 6.357843 13.571824 5.725861 11.868987 7.165119 7.966192 3.410185 3.893422 4.788557 5.368686 9.977633 2.179974 3.453874 11.038373 9.434482 1.095124 2.175332 11.578962 10.057212 11.119646 13.023920 13.748621 7.379734 7.703413 7.594132 8.457137 2.535571 4.365254 11.571153 8.717802 12.476330 9.871396 0.000000 9.222713 10.642660 9.156493 6.358891 5.355233 12.274302 5.723517 10.358490 7.164266 7.848802 3.893758 3.410343 5.369287 4.788643 9.140413 3.454107 2.180193 10.216952 8.299850 2.175189 1.095128 10.524384 8.672157 9.801343 11.547317 12.087410 7.711605 7.463304 7.289515 8.586117 4.365802 2.535099 10.944373 7.561125 11.447139 8.258966 2.491320 0.000000 6.558497 7.408098 7.055865 10.445927 6.354319 3.222491 8.253716 1.022396 8.148023 7.314273 9.504783 8.348973 9.475137 7.434930 4.701424 10.620604 8.416791 4.520860 3.932992 10.672484 9.657009 3.377816 2.528605 2.074873 2.066043 2.529164 9.199194 7.914942 6.577480 8.014926 11.531533 7.691829 5.508098 4.630499 3.746217 2.290734 11.632092 9.951903 0.000000 8.638774 9.332156 9.204648 12.469286 8.431406 3.365152 10.334629 2.577601 10.281232 9.378541 11.428644 10.261228 11.494033 9.474873 6.756847 12.453574 10.178945 6.326353 6.106110 12.384297 11.315469 4.994205 4.708287 3.989143 2.219838 1.103843 11.326364 10.092164 8.590030 10.004446 13.375242 9.398185 7.180348 6.817287 4.933506 4.420039 13.275266 11.477578 2.189809 0.000000 9.117335 9.556709 9.944374 12.979742 9.362954 2.718948 11.011033 3.228010 10.892346 9.797980 12.122649 11.078961 12.104054 10.295544 7.253209 13.122944 11.089631 6.523842 6.899968 13.131319 12.174117 5.128888 5.594457 4.537369 2.152326 1.102932 11.880669 10.840322 8.987534 10.255962 13.969762 10.418505 7.187487 7.759611 4.723027 5.587329 13.998232 12.385609 3.357703 1.795334 0.000000 9.029599 9.455218 9.655614 13.419735 9.554084 2.788247 11.317008 3.156505 11.054365 10.027363 12.642867 11.541115 12.534694 10.609565 7.178636 13.745509 11.608914 6.471489 6.805235 13.803516 12.801645 5.084441 5.499095 4.466129 2.154690 1.104128 12.043567 10.833475 9.348012 10.542057 14.619461 10.882317 7.144683 7.655548 4.707359 5.478733 14.732307 13.046764 3.249239 1.793873 1.775641 0.000000 C18H16N2O5S 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 0 356.26799999999974 AuxInfo=1/0/N:26,20,21,16,17,22,23,18,19,9,10,25,24,15,11,12,13,14,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42SO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s7;s1s9;;s11;s4s7s11;s5s7s12;s1;s11;s12;s15;s15;s16;s17s20;s18;s19;s8s22s23;s6s8;s25;s9;s9;s10;s10;s16;s17;s18;s19;s22;s23;s20;s21;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2859323 0.0858753 0.0701869 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= 18528 NPrTT= 94988 LenC2= 14350 LenP2D= 43551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.88D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1576.71676547844 -1576.75099963632 -0.034234157875 -1574.61302995135 2.137969684971 -1576.90534506898 -2.292315117636 -1577.04257880333 -0.137233734347 -1577.41438782997 -0.371809026642 -1577.50941241406 -0.095024584092 -1577.53061914285 -0.021206728786 -1577.54133166804 -0.010712525196 -1577.54423028082 -0.002898612779 -1577.54444758804 -0.000217307216 -1577.54451674364 -0.000069155606 -1577.54455858390 -0.000041840260 -1577.54457336069 -0.000014776786 -1577.54457302771 0.000000332977 -1577.54457704324 -0.000004015521 -1577.54457519037 0.000001852861 -1577.54458192239 -0.000006732011 -1577.54458216495 -0.000000242564 -1577.54458218834 -0.000000023392 -1577.54458218941 -0.000000001070 -1577.54458218949 -0.000000000081 -1577.54458218951 -0.000000000021 -1577.54458218949 0.000000000026 -1577.54458219 24 1.570963132002e+03 -8.331910015457e+03 2.866451613920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 402653184 MDV= 402467399 LenX= 402467399 LenY= 402376958 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652460 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= 650000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 7.05D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.89D+02 6.02D+00. 126 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.21D+00 1.01D-01. 126 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.16D-03 3.40D-03. 109 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.91D-07 4.54D-05. 20 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.44D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.24D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.765 15.815 280.675 -6.475 -26.908 161.501 594.170 33.478 576.020 -20.832 -113.794 389.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6420.500S 2018-02-23T02:50:46.000+01:00 -88.28140 -18.78689 -18.78573 -18.75633 -18.75491 -18.75367 -14.07453 -14.06443 -10.04402 -10.04265 -10.02721 -9.98056 -9.96198 -9.95624 -9.95550 -9.95514 -9.95447 -9.95078 -9.95013 -9.94885 -9.94846 -9.93500 -9.93446 -9.93290 -9.92265 -9.92062 -7.87375 -5.89371 -5.89176 -5.89058 -1.00321 -0.98546 -0.97009 -0.95685 -0.90344 -0.88440 -0.86694 -0.82401 -0.80266 -0.76164 -0.72800 -0.72251 -0.71395 -0.70431 -0.68470 -0.65367 -0.63404 -0.61784 -0.59419 -0.58176 -0.57607 -0.56175 -0.53625 -0.53157 -0.50961 -0.48916 -0.48448 -0.46387 -0.45204 -0.45009 -0.44831 -0.44003 -0.42621 -0.42605 -0.42404 -0.42254 -0.41583 -0.41201 -0.40312 -0.39811 -0.39265 -0.38802 -0.37958 -0.37622 -0.37465 -0.37147 -0.36518 -0.36231 -0.35931 -0.35385 -0.34715 -0.34640 -0.33316 -0.33001 -0.29130 -0.27304 -0.26890 -0.26206 -0.25881 -0.25171 -0.24336 -0.24053 -0.23242 -0.22964 -0.22767 -0.22096 -0.21920 -0.13734 -0.09178 -0.08105 -0.07338 -0.06125 -0.03622 -0.03496 -0.01018 -0.00455 -0.00126 0.01167 0.03041 0.06993 0.07436 0.08235 0.08527 0.08626 0.08795 0.09467 0.09969 0.10144 0.11418 0.11645 0.11677 0.12055 0.13043 0.14270 0.14757 0.15154 0.15279 0.15855 0.16288 0.17337 0.17710 0.17997 0.18649 0.18887 0.20217 0.20553 0.20857 0.21262 0.21782 0.23210 0.23365 0.23912 0.24641 0.25144 0.25362 0.25579 0.26179 0.26386 0.26836 0.27671 0.28890 0.29058 0.29528 0.30076 0.30480 0.31030 0.31210 0.31553 0.31817 0.32352 0.32849 0.33120 0.33863 0.34132 0.34423 0.34994 0.35066 0.35771 0.36502 0.36902 0.37536 0.37721 0.38344 0.39128 0.40359 0.40523 0.41324 0.41543 0.42011 0.42232 0.42835 0.43123 0.43891 0.44587 0.45219 0.46585 0.46881 0.48508 0.48621 0.49728 0.49952 0.51911 0.52344 0.52912 0.54427 0.56844 0.57400 0.58338 0.58836 0.59547 0.60307 0.61654 0.62031 0.62848 0.63531 0.64336 0.64983 0.66010 0.66686 0.68688 0.70237 0.71472 0.72387 0.75100 0.75219 0.75663 0.76666 0.77614 0.78930 0.79294 0.80596 0.81007 0.81709 0.82345 0.83254 0.85775 0.87084 0.87537 0.89004 0.89237 0.90563 0.91191 0.92622 0.93251 0.94367 0.95290 0.96903 0.97547 0.99317 1.00796 1.02032 1.03213 1.04133 1.05526 1.06265 1.07138 1.08445 1.09437 1.10527 1.12657 1.13587 1.14706 1.16060 1.17969 1.19934 1.21799 1.23150 1.25461 1.27548 1.28887 1.36293 1.40051 1.42146 1.42674 1.45097 1.47742 1.56104 1.65761 1.66661 1.72474 5.08348 5.12964 5.18467 7.42247 22.22874 22.26984 22.39122 22.45255 22.48607 22.52632 22.53314 22.54602 22.55099 22.55769 22.59359 22.60497 22.61158 22.65061 22.65734 22.70011 22.75522 22.76328 31.47157 31.47238 41.42893 41.45796 41.51523 41.52595 41.54256 191.66852 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 S O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.887299 -0.551855 -0.538151 -0.189866 -0.216209 -0.246298 -0.232937 -0.453784 -0.356634 -0.602342 0.183988 0.188166 0.092746 0.107350 -0.110479 -0.349369 -0.352323 -0.263649 -0.182619 -0.208241 -0.208852 -0.322176 -0.444495 0.498019 0.227541 -0.778874 0.267328 0.323686 0.291455 0.314923 0.272382 0.268638 0.295095 0.307207 0.320102 0.232856 0.242051 0.241177 0.307364 0.214317 0.263021 0.262446 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 S O O O O O N N C C C C C C C C C C C C C C C C C C 0.887299 -0.551855 -0.538151 -0.189866 -0.216209 -0.246298 -0.232937 -0.146420 0.234380 0.004035 0.183988 0.188166 0.092746 0.107350 -0.110479 -0.076987 -0.083686 0.031446 0.124588 0.033810 0.032324 -0.002074 -0.211639 0.498019 0.227541 -0.039090 0.00000 1.04210128e+00 -4.34381757e+00 5.05393933e-03 3.46765101e+02 1.58147305e+01 2.80675380e+02 -6.47497151e+00 -2.69083197e+01 1.61501438e+02 -7.8556 -0.2334 -0.0008 0.0003 0.0010 4.3294 10.1860 26.4529 33.2002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4840 26.3397 33.1723 36.8518 44.9098 52.4695 65.5899 77.3334 100.5202 106.1235 137.0686 139.0850 142.9606 168.0115 179.4932 189.3239 211.0412 232.1428 238.4701 271.1873 292.8982 323.9339 335.9822 340.2945 365.9478 389.7318 396.1356 414.1762 420.4919 441.2025 456.1804 497.6249 522.1833 529.1492 543.8869 567.0118 595.9442 598.0606 618.0736 653.0521 659.3664 675.5316 678.8873 694.9384 714.5871 729.6132 771.0329 786.0024 795.8842 810.8045 822.8321 831.2377 847.2245 879.4239 908.2571 911.3614 931.5834 948.1208 955.2474 961.8252 976.0164 987.5105 993.5589 1005.5106 1008.1552 1012.7162 1037.5471 1040.2101 1053.1307 1064.6410 1074.1786 1124.1107 1164.6134 1171.3588 1174.3339 1190.8411 1203.8457 1208.0278 1214.0453 1265.1339 1284.1326 1297.8985 1333.0213 1343.4950 1373.9414 1388.6778 1390.9897 1404.1917 1416.9154 1422.9518 1448.3205 1453.1459 1454.0030 1462.5435 1469.5687 1476.2154 1501.2278 1594.8802 1598.6329 1614.8369 1617.5209 1627.1069 1631.4427 1677.5760 2949.6076 2996.8602 3058.0025 3085.4493 3094.9203 3104.3407 3124.2382 3141.6723 3152.4824 3154.7570 3155.4735 3166.1187 3167.9048 3176.1350 3197.4079 3533.9122 6.9062 6.3467 6.6146 5.0885 3.5112 1.2709 4.1788 4.6348 7.2724 3.1306 7.4408 5.2941 8.2176 6.6689 8.0267 4.8010 6.8936 6.5546 6.0829 2.9905 7.7494 7.5912 8.6691 5.3742 4.3484 5.3823 4.1935 3.0267 3.7351 6.4655 4.8428 5.4533 5.8862 3.4961 4.3378 5.7110 5.3096 3.3667 6.9812 1.1893 4.8221 6.1482 5.9275 5.6450 2.9086 3.3394 3.7395 5.3522 1.7404 3.1034 4.8164 1.4319 3.8439 1.4033 1.3971 6.8048 6.2602 5.5119 1.5096 2.3543 1.4121 3.3170 1.9052 1.3202 1.3494 2.2438 3.6367 1.6408 2.3469 1.8181 2.5359 1.3133 1.4119 1.8133 1.2853 1.1340 1.3767 2.8457 3.3365 2.0199 1.4933 1.3589 1.6338 2.8160 4.1369 1.2989 1.2433 4.1834 5.2180 1.1553 1.0476 2.3228 2.4614 1.1735 1.1446 2.0201 2.2729 6.7844 5.5960 7.6802 8.1312 11.0197 4.9797 11.9253 1.0702 1.0364 1.0563 1.0924 1.0993 1.0992 1.0904 1.0866 1.0912 1.0907 1.1112 1.0957 1.0955 1.1004 1.0949 1.0765 0.0004 0.0026 0.0043 0.0041 0.0042 0.0021 0.0106 0.0163 0.0433 0.0208 0.0824 0.0603 0.0990 0.1109 0.1524 0.1014 0.1809 0.2081 0.2038 0.1296 0.3917 0.4693 0.5766 0.3667 0.3431 0.4817 0.3877 0.3059 0.3891 0.7415 0.5938 0.7956 0.9457 0.5768 0.7560 1.0818 1.1110 0.7095 1.5713 0.2989 1.2352 1.6531 1.6096 1.6062 0.8751 1.0474 1.3098 1.9482 0.6495 1.2020 1.9213 0.5829 1.6256 0.6394 0.6790 3.3300 3.2010 2.9193 0.8116 1.2832 0.7926 1.9058 1.1081 0.7864 0.8081 1.3559 2.3066 1.0461 1.5336 1.2141 1.7240 0.9778 1.1283 1.4658 1.0443 0.9475 1.1755 2.4468 2.8974 1.9048 1.4509 1.3487 1.7105 2.9947 4.6011 1.4758 1.4173 4.8599 6.1722 1.3782 1.2947 2.8899 3.0659 1.4790 1.4564 2.5937 3.0181 10.1676 8.4261 11.7999 12.5344 17.1891 7.8090 19.7735 5.4856 5.4843 5.8200 6.1271 6.2039 6.2409 6.2711 6.3186 6.3894 6.3956 6.5186 6.4712 6.4774 6.5405 6.5951 7.9212 0.0186 1.4726 0.7468 4.9101 2.5180 0.9630 3.2767 3.3476 2.5550 2.4059 13.7513 0.6807 0.8319 1.1279 0.6571 4.3926 8.9496 0.5898 0.2090 5.1996 12.7054 27.8050 9.5324 22.0026 2.6270 2.7371 14.3574 0.2556 15.6462 12.8315 0.0836 5.9069 4.9797 45.6623 25.2919 81.6449 16.9108 16.3488 0.6231 51.9138 0.1455 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