Gaussian 09 GINC-KIMIK2075 CBGUSER 000211681 EM64L-G09RevD.01 19-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 387.6608999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27134.inp" -scrdir="/scratch/" chk=000211681.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 000211681 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 79 35 32 32 14 14 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 78.9183361 34.9688527 31.9720718 31.9720718 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 19 14 15 15 7 13 14 13 15 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 17 18 19 37 20 38 21 21 39 1.9011 1.718 1.8329 1.7621 1.6409 1.5112 1.4899 1.477 1.5022 1.3618 1.4509 1.545 1.5456 1.1204 1.5338 1.1096 1.1064 1.5332 1.108 1.1094 1.5343 1.107 1.107 1.5343 1.107 1.107 1.106 1.1076 1.1211 1.1191 1.1151 1.11 1.4028 1.4063 1.3994 1.0908 1.3941 1.0939 1.3986 1.4023 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 5 5 5 6 6 33 3 3 3 5 5 35 3 3 4 6 6 17 16 16 19 16 16 20 2 2 17 18 18 21 1 1 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 15 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 4 6 6 17 18 18 19 37 37 20 38 38 17 21 21 21 39 39 19 20 20 107.2475 114.1907 114.4665 109.6307 121.6275 116.6129 121.3597 109.3673 109.101 110.6093 109.221 109.1513 109.3705 110.5122 109.4588 110.983 110.131 109.7661 105.8905 110.5619 110.8886 109.4308 109.898 110.1337 105.8232 111.4077 109.5476 110.0669 109.8517 109.8927 105.9267 111.2864 110.1161 109.5933 109.9056 109.8713 105.9276 111.132 110.0372 109.7467 110.0354 109.748 106.0131 107.5718 110.5366 114.0328 108.9406 107.7196 107.9118 107.254 106.738 108.9197 110.3547 115.3068 107.937 116.0239 119.5656 124.2956 118.3974 120.71 120.8802 118.8416 121.0122 120.1249 119.3667 120.4599 120.1666 117.4091 121.7373 120.8537 120.4058 119.4557 120.1385 122.1168 118.2366 119.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 15 14 14 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 13 13 16 16 13 13 15 15 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 18 18 6 6 17 17 16 16 37 37 16 16 38 38 2 2 17 17 18 18 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 35 36 4 6 8 9 22 8 9 22 6 33 34 6 33 34 3 35 36 3 35 36 5 33 34 5 33 34 3 4 3 4 17 18 17 18 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 37 19 37 20 38 20 38 2 21 2 21 21 39 21 39 1 20 1 20 1 19 1 19 -17.3308 -135.6081 108.0936 169.78 -13.9498 -176.5542 -57.1465 63.2001 55.9258 175.3334 -64.3199 149.1357 30.3058 -91.4731 -80.9021 160.268 38.4891 -166.922 -51.0172 71.5831 63.265 179.1698 -58.2298 43.8009 163.6497 -79.5424 -129.0331 -9.1843 107.6236 1.1447 177.0872 173.64 -10.4175 -60.0772 118.6564 127.0682 -54.1982 177.895 56.4346 -60.0856 58.5615 -62.899 -179.4192 -60.9709 177.5686 61.0484 -178.1983 59.6451 -56.7209 -58.6999 179.1435 62.7775 60.6969 -61.4597 -177.8257 -57.0621 -178.8151 65.0995 63.9999 -57.7532 -173.8385 -179.7943 58.4527 -57.6326 57.2173 -64.9125 178.9462 179.9531 57.8233 -58.318 -63.8439 174.0263 57.885 54.7363 176.8721 -66.8392 176.3128 -61.5514 54.7373 -67.5259 54.6099 170.8986 -54.7748 -176.9116 66.8 67.4768 -54.6601 -170.9485 -176.3419 61.5213 -54.7671 178.2993 -3.3782 -0.4321 177.8905 -178.8097 2.1373 -0.1077 -179.1607 -179.5815 0.3752 2.0807 -177.9626 0.7129 -179.2561 179.7688 -0.2002 0.13 -179.8263 -179.8249 0.2189 179.2715 -0.7706 -0.7597 179.1982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 15051 NPrTT= 72487 LenC2= 12941 LenP2D= 39469. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 5.52D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00356 0.00501 0.00549 0.00632 0.00649 0.00818 0.01153 0.01469 0.01737 0.01824 0.01880 0.01929 0.02060 0.02080 0.02084 0.02097 0.02103 0.02119 0.02125 0.02162 0.03701 0.03893 0.03910 0.04181 0.04486 0.04772 0.04809 0.04859 0.05043 0.05321 0.05483 0.05624 0.06031 0.06184 0.06533 0.06917 0.07362 0.07980 0.08042 0.08130 0.08176 0.08289 0.08541 0.08960 0.10097 0.10655 0.10891 0.11880 0.12039 0.12541 0.15089 0.15932 0.15946 0.15996 0.16771 0.17467 0.18259 0.18698 0.19015 0.21224 0.21528 0.22236 0.22673 0.24060 0.24140 0.24678 0.24942 0.25008 0.25068 0.25922 0.27039 0.27414 0.27839 0.28019 0.28798 0.29017 0.29196 0.30104 0.31269 0.31607 0.31768 0.31968 0.32188 0.32422 0.32716 0.32759 0.32835 0.32857 0.32909 0.32920 0.32925 0.32939 0.33021 0.33152 0.33596 0.34356 0.34399 0.34768 0.35649 0.36606 0.40169 0.41345 0.42188 0.42491 0.43380 0.45405 0.45727 0.46063 0.47201 0.52750 RFO step: Lambda=-1.66768826D-08. 1 2 0.00084227 0.00000022 0.00000022 0.00000018 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.67919 3.42558 3.78099 3.46728 3.21811 2.82950 2.73036 2.70627 2.89275 2.62542 2.72793 2.92795 2.93809 2.09869 2.92542 2.09765 2.08995 2.92599 2.08803 2.09427 2.92346 2.09136 2.09713 2.92205 2.09787 2.09124 2.09153 2.09689 2.07972 2.09225 2.07577 2.08018 2.67237 2.67879 2.66618 2.06698 2.65746 2.06465 2.66460 2.67587 2.06648 1.81710 2.06804 2.09732 1.96506 2.12629 2.03252 2.12242 1.92880 2.00593 1.83469 1.93140 1.87716 1.87835 1.94317 1.91082 1.90432 1.90119 1.93476 1.86797 1.93554 1.92513 1.91001 1.92255 1.90761 1.86145 1.94604 1.91398 1.90612 1.92818 1.90587 1.86159 1.94839 1.90839 1.91198 1.90547 1.92613 1.86136 1.93584 1.92286 1.90760 1.92447 1.90694 1.86465 1.98638 1.93179 1.89856 1.85071 1.88376 1.91097 1.96051 1.83015 1.80357 1.96306 1.95830 1.93810 2.01621 2.07791 2.18905 2.07881 2.11585 2.08700 2.09459 2.10685 2.08122 2.09398 2.09504 2.09407 2.05338 2.12413 2.10565 2.10618 2.09473 2.08226 2.13103 2.07326 2.07890 -0.24927 -2.38641 1.86511 3.05349 -0.09260 2.49691 -1.58522 0.47646 -1.25234 0.94872 3.01040 1.28176 -0.80041 -2.90066 -1.29576 2.90525 0.80500 -1.66122 0.39882 2.59892 0.90577 2.96581 -1.11727 0.90047 3.02816 -1.20859 -2.30724 -0.17956 1.86688 -0.19570 2.94090 3.01540 -0.13118 -0.87082 2.21119 2.20481 -0.99636 -3.06671 1.11327 -0.92573 0.97428 -1.12893 3.11526 -1.07297 3.10701 1.06802 3.10844 0.97375 -1.06893 -0.97503 -3.10972 1.13079 1.07149 -1.06321 -3.10588 -0.97117 -3.11243 1.13662 1.13770 -1.00356 -3.03771 -3.09454 1.04738 -0.98676 0.97732 -1.13300 3.11616 3.11351 1.00320 -1.03083 -1.12992 3.04295 1.00892 0.95970 3.09547 -1.14390 3.09280 -1.05461 0.98920 -1.14822 0.98755 3.03136 -0.96614 -3.10098 1.13785 1.14587 -0.98897 -3.03333 -3.09686 1.05149 -0.99287 3.07153 -0.10501 -0.01148 3.09516 -3.07906 0.07774 0.00267 -3.12371 -3.13863 0.01129 0.03740 -3.09586 0.00648 -3.13969 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0.00006 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00010 -0.00010 0.00001 0.00002 0.00000 0.00006 0.00008 -0.00001 -0.00010 0.00003 -0.00005 -0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00002 -0.00007 0.00002 0.00003 0.00006 -0.00007 0.00003 0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00010 0.00000 -0.00003 0.00002 -0.00007 -0.00002 0.00011 -0.00007 -0.00004 0.00008 -0.00008 -0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00004 -0.00012 -0.00021 -0.00018 0.00016 0.00031 0.00012 0.00010 0.00007 0.00010 0.00008 0.00005 0.00010 0.00007 0.00007 0.00005 0.00002 0.00002 -0.00006 0.00002 -0.00004 -0.00005 0.00003 -0.00004 0.00029 0.00032 0.00034 0.00063 0.00065 0.00067 -0.00041 -0.00025 -0.00076 -0.00060 0.00002 -0.00013 0.00035 0.00020 0.00024 0.00025 0.00022 0.00017 0.00017 0.00015 0.00027 0.00027 0.00025 -0.00031 -0.00036 -0.00042 -0.00026 -0.00031 -0.00036 -0.00031 -0.00036 -0.00042 0.00000 0.00005 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00016 0.00016 0.00012 0.00018 0.00018 0.00014 0.00021 0.00021 0.00017 -0.00013 -0.00012 -0.00012 -0.00015 -0.00014 -0.00015 -0.00013 -0.00012 -0.00013 0.00004 0.00004 0.00003 0.00005 0.00006 0.00005 0.00003 0.00004 0.00002 -0.00011 -0.00003 0.00003 0.00012 0.00007 0.00011 -0.00007 -0.00003 0.00003 0.00003 -0.00004 -0.00005 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00002 -0.00006 -0.00005 0.00003 -0.00004 0.00003 3.67924 3.42550 3.78086 3.46718 3.21807 2.82949 2.73041 2.70633 2.89269 2.62555 2.72792 2.92793 2.93815 2.09870 2.92542 2.09766 2.08996 2.92598 2.08803 2.09426 2.92344 2.09136 2.09712 2.92206 2.09786 2.09124 2.09153 2.09689 2.07974 2.09225 2.07577 2.08016 2.67235 2.67882 2.66621 2.06698 2.65744 2.06466 2.66460 2.67588 2.06647 1.81714 2.06804 2.09742 1.96497 2.12630 2.03254 2.12241 1.92886 2.00601 1.83468 1.93130 1.87720 1.87830 1.94315 1.91078 1.90436 1.90122 1.93473 1.86799 1.93548 1.92514 1.91004 1.92261 1.90754 1.86148 1.94607 1.91398 1.90609 1.92813 1.90590 1.86161 1.94836 1.90841 1.91202 1.90548 1.92609 1.86136 1.93586 1.92284 1.90759 1.92447 1.90694 1.86466 1.98638 1.93180 1.89854 1.85072 1.88376 1.91098 1.96061 1.83016 1.80355 1.96308 1.95823 1.93808 2.01633 2.07784 2.18901 2.07890 2.11576 2.08699 2.09460 2.10680 2.08127 2.09400 2.09498 2.09411 2.05340 2.12414 2.10561 2.10615 2.09478 2.08225 2.13101 2.07323 2.07895 -0.24939 -2.38662 1.86494 3.05366 -0.09229 2.49703 -1.58513 0.47653 -1.25223 0.94879 3.01045 1.28186 -0.80034 -2.90059 -1.29571 2.90528 0.80503 -1.66128 0.39884 2.59888 0.90571 2.96584 -1.11731 0.90077 3.02848 -1.20826 -2.30662 -0.17891 1.86754 -0.19612 2.94066 3.01464 -0.13177 -0.87080 2.21107 2.20516 -0.99616 -3.06647 1.11352 -0.92551 0.97445 -1.12876 3.11541 -1.07269 3.10729 1.06827 3.10813 0.97339 -1.06935 -0.97529 -3.11003 1.13042 1.07118 -1.06357 -3.10630 -0.97116 -3.11238 1.13666 1.13766 -1.00356 -3.03771 -3.09456 1.04741 -0.98674 0.97748 -1.13284 3.11628 3.11370 1.00338 -1.03069 -1.12971 3.04316 1.00909 0.95957 3.09536 -1.14403 3.09265 -1.05475 0.98905 -1.14836 0.98743 3.03123 -0.96611 -3.10094 1.13788 1.14592 -0.98891 -3.03328 -3.09683 1.05152 -0.99285 3.07142 -0.10504 -0.01145 3.09528 -3.07899 0.07786 0.00260 -3.12374 -3.13859 0.01132 0.03736 -3.09591 0.00652 -3.13966 3.13286 -0.01331 0.00589 -3.13516 3.13882 -0.00224 3.13541 -0.00670 -0.00163 3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003687 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.661837e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 19 14 15 15 7 13 14 13 15 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 17 18 19 37 20 38 21 21 39 1.9469 1.8127 2.0008 1.8348 1.703 1.4973 1.4448 1.4321 1.5308 1.3893 1.4436 1.5494 1.5548 1.1106 1.5481 1.11 1.106 1.5484 1.1049 1.1082 1.547 1.1067 1.1098 1.5463 1.1101 1.1066 1.1068 1.1096 1.1005 1.1072 1.0985 1.1008 1.4142 1.4176 1.4109 1.0938 1.4063 1.0926 1.41 1.416 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 5 5 5 6 6 33 3 3 3 5 5 35 3 3 4 6 6 17 16 16 19 16 16 20 2 2 17 18 18 21 1 1 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 15 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 4 6 6 17 18 18 19 37 37 20 38 38 17 21 21 21 39 39 19 20 20 104.1122 118.4898 120.1676 112.5898 121.8275 116.4549 121.6057 110.5124 114.9311 105.1201 110.6612 107.5536 107.6216 111.3352 109.4819 109.1094 108.93 110.8538 107.0267 110.8984 110.3015 109.4356 110.1538 109.2978 106.6533 111.4998 109.6631 109.2125 110.4767 109.1984 106.6612 111.6343 109.3427 109.5482 109.1755 110.3592 106.6481 110.9154 110.1715 109.2972 110.2638 109.2598 106.8367 113.8114 110.6831 108.7797 106.0377 107.9316 109.4904 112.3291 104.8601 103.3371 112.4752 112.2025 111.0447 115.5205 119.0554 125.4235 119.1073 121.2291 119.5763 120.0111 120.7137 119.2454 119.9761 120.0367 119.9814 117.6499 121.7035 120.6448 120.6753 120.0192 119.305 122.0988 118.7889 119.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 15 14 14 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 13 13 16 16 13 13 15 15 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 18 18 6 6 17 17 16 16 37 37 16 16 38 38 2 2 17 17 18 18 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 35 36 4 6 8 9 22 8 9 22 6 33 34 6 33 34 3 35 36 3 35 36 5 33 34 5 33 34 3 4 3 4 17 18 17 18 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 37 19 37 20 38 20 38 2 21 2 21 21 39 21 39 1 20 1 20 1 19 1 -14.282 -136.7312 106.8631 174.9524 -5.3056 143.0623 -90.8266 27.2992 -71.7537 54.3574 172.4831 73.4396 -45.8602 -166.1957 -74.2414 166.4587 46.1233 -95.181 22.8505 148.9074 51.8967 169.9282 -64.0149 51.5932 173.5006 -69.2473 -132.1953 -10.2879 106.9642 -11.213 168.5014 172.7698 -7.5158 -49.8942 126.6921 126.3264 -57.0874 -175.7095 63.7857 -53.0402 55.822 -64.6828 178.4913 -61.4764 178.0188 61.193 178.1008 55.7917 -61.2449 -55.8649 -178.174 64.7894 61.3917 -60.9173 -177.954 -55.6437 -178.3289 65.1233 65.1853 -57.4999 -174.0477 -177.3044 60.0104 -56.5374 55.9961 -64.9158 178.5428 178.3911 57.4792 -59.0622 -64.7398 174.3483 57.807 54.9868 177.3576 -65.5408 177.2046 -60.4246 56.677 -65.7884 56.5825 173.684 -55.3559 -177.6731 65.1939 65.6534 -56.6637 -173.7968 -177.4371 60.2457 -56.8873 175.9857 -6.0169 -0.6579 177.3396 -176.4174 4.4544 0.1531 -178.9751 -179.8302 0.6469 2.143 -177.3799 0.3712 -179.8912 179.4999 -0.7624 0.3369 -179.6278 179.8401 -0.1246 179.6484 -0.3858 -0.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.6608999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316363 0.000000 8.692255 7.693514 0.000000 6.786331 6.453616 2.886957 0.000000 7.984869 6.913879 2.673326 4.435467 0.000000 6.144536 5.115026 2.706905 2.657970 2.414097 0.000000 8.619410 7.548002 4.080487 5.901338 1.511235 3.729342 0.000000 9.788868 8.996838 4.497430 6.575442 2.493886 4.834534 1.545007 0.000000 7.722058 6.956133 5.117512 6.311318 2.490279 3.993967 1.545624 2.519587 0.000000 10.609772 9.833401 6.017488 8.050059 3.855506 6.155210 2.529887 1.533799 2.953211 0.000000 8.730489 7.999243 6.495880 7.834905 3.853233 5.516463 2.530674 2.955577 1.533213 2.530894 0.000000 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4.410570 5.864682 2.997632 2.558368 2.560044 1.547026 1.546283 0.000000 6.995168 5.502907 3.115343 4.158157 1.444846 1.530779 2.528514 3.756877 3.424663 4.989164 4.740104 5.499137 0.000000 9.170455 7.862869 2.000811 4.627001 1.432099 3.087306 2.539287 3.182895 3.120377 4.621103 4.577113 4.972735 2.393354 0.000000 7.093433 6.303022 1.834807 1.702951 3.050596 1.389313 3.810111 5.219507 3.621154 6.281126 5.032023 6.173728 2.552763 3.026540 0.000000 4.783415 4.094963 4.149619 3.141560 3.648920 1.443556 4.045231 5.552745 4.192515 6.354509 5.204893 6.448125 2.529033 4.478252 2.473084 0.000000 4.266975 2.765933 5.170896 4.196836 4.376925 2.463690 4.920874 6.310646 5.374864 7.154156 6.339861 7.470429 3.022994 5.286899 3.582721 1.414156 0.000000 4.234766 4.631539 4.819595 3.295850 4.501527 2.493028 4.487285 6.000996 4.213141 6.511078 4.910032 6.323696 3.676270 5.333694 3.123949 1.417555 2.447081 0.000000 2.948965 1.812741 6.491760 5.132200 5.637913 3.757865 5.971140 7.331478 6.340577 7.983354 7.079695 8.258005 4.346216 6.638018 4.809826 2.446692 1.410883 2.819569 0.000000 2.907067 4.127600 6.211468 4.420084 5.734503 3.773330 5.622706 7.070772 5.396544 7.419751 5.843292 7.245825 4.820470 6.672954 4.473858 2.445215 2.818209 1.406269 2.436417 0.000000 1.946944 2.821486 6.944687 5.236156 6.228125 4.278841 6.284811 7.681285 6.362099 8.114061 6.874342 8.168386 5.103768 7.246871 5.181509 2.836973 2.450892 2.452445 1.410044 1.416011 0.000000 7.193900 6.558201 4.512383 5.565481 2.083941 3.213274 1.110578 2.161476 2.167054 2.780808 2.777803 3.344488 2.544383 3.405567 4.129021 3.663186 4.374663 4.047658 5.259196 4.995478 5.539707 0.000000 10.212370 9.346495 4.541503 6.863488 2.782039 5.083410 2.186323 1.110027 2.828680 2.177983 3.390425 2.834101 4.199174 2.926316 5.342739 6.130888 6.974188 6.610254 8.095174 7.786846 8.468723 3.084502 0.000000 9.511558 8.374627 5.290759 7.308439 2.689084 4.991053 2.178472 1.105955 3.507093 2.199682 3.983511 3.522174 3.781725 3.458222 5.676417 5.811924 6.343789 6.439527 7.358457 7.444131 7.866944 2.488619 1.781641 0.000000 7.258137 7.266739 3.327404 3.864369 2.817207 2.772468 2.197795 3.514730 1.104940 3.991548 2.190262 3.516877 3.222265 3.375256 2.878940 3.369622 4.670629 3.238074 5.592648 4.471499 5.523436 2.510095 3.837066 4.349589 0.000000 9.004706 8.750991 3.197711 4.850680 2.845514 3.902197 2.189107 2.829362 1.108242 3.395298 2.181699 2.837370 3.890503 2.854344 3.721126 4.877476 6.102879 4.969776 7.170634 6.238534 7.241208 3.087061 2.653006 3.831550 1.775091 0.000000 10.640379 10.182587 6.803584 8.674900 4.681416 6.726673 3.513822 2.185009 3.989728 1.106699 3.511943 2.194526 5.868761 5.278781 7.243232 7.405253 8.154763 7.610035 8.996078 8.512366 9.170285 3.790407 2.492724 2.536303 5.037372 4.219247 0.000000 8.969158 8.692695 6.550568 7.902379 4.176701 5.781523 2.836192 2.181453 3.404094 1.109755 2.830929 2.180359 5.038254 5.180509 6.531664 6.172731 6.837949 6.276291 7.513765 7.014858 7.604429 2.602531 3.091547 2.508785 4.232790 4.081022 1.777806 0.000000 7.554355 8.040688 5.697607 6.226441 4.215150 4.768132 2.832155 3.394418 2.183694 2.829441 1.110143 2.179698 4.778318 5.137897 5.280927 4.919908 5.937839 4.503464 6.497432 5.230485 6.196954 2.596623 4.074116 4.218762 2.506000 3.095296 3.841490 2.660129 0.000000 8.657510 9.267283 5.407658 6.043800 4.743251 5.272011 3.513218 3.985170 2.183745 3.511175 1.106638 2.192325 5.506823 5.216255 5.322095 5.667918 6.908344 5.161698 7.593333 6.057775 7.232780 3.787609 4.216615 5.031298 2.517583 2.498010 4.358875 3.841204 1.777919 0.000000 9.982467 10.328242 6.979054 8.195542 5.454170 6.783404 3.998456 3.517638 3.519699 2.190695 2.191222 1.106792 6.468778 6.075054 7.131066 7.222446 8.219197 6.950561 8.878479 7.729358 8.666178 4.159497 3.843225 4.364389 4.357526 3.846835 2.540485 2.497816 2.498901 2.538246 0.000000 10.484025 10.473813 5.768354 7.449177 4.638442 6.224102 3.416464 2.842193 2.840737 2.181544 2.180407 1.109624 5.871720 4.880066 6.318283 6.987610 8.083130 6.919493 8.979107 7.955163 8.933261 4.041011 2.667084 3.853818 3.843569 2.668127 2.504545 3.093429 3.092747 2.502775 1.779802 0.000000 6.385114 4.845074 4.184176 4.868223 2.102860 2.117859 2.719534 3.864049 3.776096 4.911586 4.837228 5.564580 1.100540 3.337262 3.403703 2.497823 2.659272 3.589752 3.801009 4.499832 4.596372 2.278013 4.550178 3.737772 3.602033 4.470461 5.799498 4.721025 4.637791 5.693434 6.429478 6.119490 0.000000 7.531469 5.594606 3.229873 4.436768 2.084080 2.147725 3.440574 4.458527 4.389332 5.823206 5.766888 6.431205 1.107171 2.540633 2.899027 3.146159 3.325076 4.455033 4.696503 5.548493 5.659550 3.552076 4.758112 4.312739 4.211326 4.688535 6.605284 5.924075 5.864117 6.523047 7.435487 6.713277 1.802805 0.000000 9.970482 8.849626 2.517366 5.292438 2.111927 3.991453 2.658491 2.873663 3.017831 4.213081 4.312538 4.460353 3.357070 1.098451 3.807516 5.345331 6.253242 6.031820 7.564958 7.382060 8.069258 3.708478 2.269963 3.323093 3.543932 2.456630 4.739038 4.970667 5.057601 4.893143 5.561940 4.161386 4.197027 3.609993 0.000000 9.656425 7.981984 2.496216 5.128568 2.110458 3.597202 3.425877 3.884169 4.198123 5.404821 5.633205 5.931991 2.720598 1.100782 3.566617 4.977861 5.561024 6.017605 6.951457 7.317613 7.732943 4.174279 3.591897 3.885069 4.421641 3.940675 5.952950 5.932731 6.148880 6.308250 7.030823 5.821689 3.644868 2.399288 1.812932 0.000000 5.115326 2.861983 5.152793 4.590091 4.290583 2.696626 5.099908 6.377863 5.782476 7.387287 6.875480 7.871154 2.852762 5.106469 3.791816 2.185471 1.093799 3.444210 2.166765 3.911313 3.434010 4.640595 6.985521 6.258894 5.202372 6.421886 8.317106 7.119885 6.560577 7.531005 8.689997 8.427017 2.540346 2.798156 6.145222 5.165529 0.000000 5.075441 5.724000 4.494431 3.017542 4.489336 2.729467 4.300249 5.791767 3.660658 6.208681 4.288912 5.784680 3.970486 5.171590 2.976009 2.180289 3.438322 1.092568 3.912087 2.169535 3.440587 4.047738 6.296124 6.401111 2.598545 4.323637 7.310408 6.099462 4.018314 4.356270 6.395271 6.292425 4.077172 4.829073 5.715548 5.989062 4.351109 0.000000 2.985321 4.992728 6.892522 4.958159 6.522354 4.659612 6.230904 7.635210 5.792681 7.804874 6.012157 7.455505 5.746281 7.436290 5.206815 3.437133 3.911731 2.170740 3.425143 1.093535 2.171801 5.616122 8.345819 8.102631 4.859877 6.627187 8.896399 7.383212 5.350955 6.063796 7.815475 8.176991 5.446859 6.538342 8.050985 8.164609 5.004730 2.499364 0.000000 0.2855253 0.0957335 0.0859962 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= 257 257 261 261 261 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15051 NPrTT= 72487 LenC2= 13088 LenP2D= 40100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 5.86D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1959.89075894164 -1959.93779361577 -0.047034674133 -1960.17262520693 -0.234831591161 -1960.14335407276 0.029271134172 -1960.21539475389 -0.072040681130 -1960.22815118304 -0.012756429151 -1960.22855108204 -0.000399899000 -1960.22864402620 -0.000092944154 -1960.22865384825 -0.000009822055 -1960.22865576556 -0.000001917307 -1960.22865588453 -0.000000118966 -1960.22865589206 -0.000000007539 -1960.22865589341 -0.000000001347 -1960.22865589348 -0.000000000070 -1960.22865589360 -0.000000000122 -1960.22865589 15 1.945221624189e+03 -8.719499310052e+03 2.762029718649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 242203 IEndB= 242203 NGot= 402653184 MDV= 402501334 LenX= 402501334 LenY= 402427452 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. 2.49449962e+00 1.19253449e+00 1.01961234e+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 35 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013147907 0.012903117 -0.003639410 -0.024033319 0.018056969 0.035136352 0.005112506 -0.039240957 -0.006192837 -0.035247996 -0.020465217 -0.028155793 0.004343268 0.005010965 0.020205438 0.000560095 0.027635160 0.008988895 -0.008253000 -0.004232872 -0.009092507 0.000663458 -0.003798567 0.000795774 -0.002523435 0.000809444 0.001251697 0.008449368 -0.001641144 -0.002544372 -0.001461871 0.009545987 0.000113157 0.005429152 0.004924682 -0.001004386 0.000288640 0.000638606 -0.006494647 0.019677761 0.015194193 0.000148534 0.006260837 0.014064785 0.013335168 0.009033284 -0.011336015 0.005075687 0.005237604 -0.004003022 -0.003061352 0.005961095 -0.004200539 -0.005583871 0.013536284 -0.008830556 -0.016174947 0.000912665 0.001182823 -0.010516307 0.003103047 -0.003410265 -0.003426061 0.001053284 0.000872522 -0.000770038 -0.002205339 0.001611679 0.001501255 0.002524636 0.001990591 0.001600212 0.003917367 0.003087178 0.000237587 0.001483246 -0.002568984 0.000695435 0.000109805 -0.000398637 -0.000131196 -0.000739714 0.000350276 0.001927413 0.000715706 -0.001242184 0.001548662 -0.000380527 0.000143509 -0.000023923 0.000646653 0.000499901 0.000516195 -0.001302971 -0.000952904 -0.000874272 -0.001633367 -0.016898234 -0.003879468 0.004448118 -0.000874643 -0.001581833 -0.010660204 0.002016309 0.002985933 -0.001084182 0.002893935 0.002956867 0.000040485 -0.000738113 0.001580424 -0.000301873 0.000299456 0.001691124 -0.000532657 0.001100764 0.000855415 0.039240957 0.009668541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1960.26146255649 -1960.26147319091 -0.000010634421 -1960.26147314936 0.000000041559 -1960.26147322143 -0.000000072072 -1960.26147323678 -0.000000015355 -1960.26147324025 -0.000000003465 -1960.26147324043 -0.000000000187 -1960.26147324047 -0.000000000030 -1960.26147324036 0.000000000109 -1960.26147324 9 1.944365326495e+03 -8.737001918770e+03 2.771237314841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 242203 IEndB= 242203 NGot= 402653184 MDV= 402501334 LenX= 402501334 LenY= 402427452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 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 -100.719866 -88.097430 -88.040467 -14.066681 -14.036932 -10.006774 -9.994206 -9.991793 -9.983522 -9.979115 -9.972938 -9.953181 -9.942157 -9.939718 -9.935098 -9.906754 -9.904366 -9.902965 -9.902758 -9.900706 -9.198801 -7.698072 -7.642411 -7.024891 -7.010782 -7.010170 -5.721172 -5.715857 -5.708401 -5.665962 -5.658728 -5.653408 -0.923413 -0.875082 -0.835589 -0.782657 -0.769185 -0.762937 -0.740659 -0.700132 -0.695910 -0.687603 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22.561567 22.591863 22.598728 22.616949 22.657372 22.661141 22.669624 22.683706 22.754496 31.501033 31.518359 191.588680 191.743698 217.737592 137.016839 121.095979 121.096058 22.045971 22.047320 15.958840 15.958021 15.955890 15.956839 15.956449 15.957597 15.959788 15.953515 15.954728 15.954318 15.957239 15.958321 15.957324 15.957846 15.958440 21.398249 18.393189 18.391280 20.478765 20.497748 20.498054 17.453504 17.461732 17.472152 17.450054 17.463312 17.469362 1.778289 1.865660 1.775115 2.275863 1.080607 1.322428 1.732938 1.725144 1.550009 1.781077 1.400631 1.895205 1.970872 1.776483 1.655190 1.561328 1.370465 1.601596 1.412911 1.270931 1.416892 1.188789 1.376742 1.359638 1.365449 1.022832 1.576092 1.492899 1.488384 1.164714 1.021726 1.161758 1.176602 1.320227 1.289402 1.325903 1.430909 1.418415 1.182163 1.466172 1.762545 1.314333 1.139421 1.801580 1.730170 0.978486 1.146687 2.061130 1.332436 1.361535 1.109125 1.274260 1.603536 1.736646 1.902012 1.878889 1.916700 1.678449 1.702161 1.526130 1.864348 2.222282 2.428972 2.292862 0.960392 0.501084 0.707744 1.146958 1.268923 1.342562 1.490698 1.172739 1.283618 1.308512 1.280410 1.420332 1.441734 1.222884 1.336543 1.259699 1.289931 1.371552 1.413231 1.462100 1.450440 1.358099 1.501849 1.457419 1.226713 1.233223 1.493694 1.333464 1.179778 1.553970 1.413201 1.397483 1.260965 1.383978 1.370521 1.544414 1.489577 1.406425 1.776843 1.273401 1.496183 1.410055 2.216979 1.611547 1.338772 1.459365 1.608882 1.723870 1.712811 1.730220 1.865402 1.825715 1.485001 1.817518 1.759180 1.902846 2.024155 2.022824 1.832549 1.746868 1.682316 1.663909 1.871732 1.994375 2.076314 2.077147 1.941701 2.257149 2.027832 2.496377 2.114443 1.266130 1.910053 2.229735 1.974414 2.187925 1.972803 2.039456 2.364171 2.096828 2.506278 2.569909 2.676791 2.732666 2.214392 2.716029 2.494678 2.682046 2.284289 2.729864 2.231362 2.527030 2.487844 2.557490 1.809644 2.433877 2.454496 2.171084 2.627364 2.322562 2.469874 2.518972 2.734941 2.830370 2.966989 2.663901 2.932497 2.885789 2.825420 2.732984 3.037106 2.929545 2.965580 3.090002 3.051969 2.975853 3.068299 2.958128 2.935117 3.069188 2.763161 2.928117 2.966525 2.674075 2.673858 2.664657 2.953761 3.410537 2.749821 2.731923 2.760586 2.682749 2.696616 2.859494 2.808449 2.877051 2.790240 3.518897 3.163955 3.198703 3.677464 3.645727 13.854931 13.877040 13.849024 13.887482 13.887937 13.875182 16.516762 16.500411 16.552832 28.933397 29.727377 5.413883 33.766831 57.401593 57.391910 57.411627 57.400040 57.402179 57.404333 57.401597 57.411946 57.409607 57.388930 57.364159 57.393012 57.392616 57.388475 57.382741 80.073885 80.068696 495.103201 495.279227 561.968952 1.944365326495D+03 PT16558.400S 2017-11-19T09:57:19.000+01:00 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 Br Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.066133 0.032452 0.380593 0.115331 -0.143985 -0.056144 0.032142 -0.454842 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0.91126 0.93237 0.93684 0.94819 0.95874 0.96783 0.99537 1.00818 1.00956 1.02183 1.05334 1.06644 1.07097 1.08870 1.10538 1.10984 1.12038 1.13708 1.15135 1.16991 1.17292 1.18482 1.21373 1.24481 1.30377 1.30426 1.33902 1.36269 1.41936 1.43071 1.45787 1.49162 1.53901 5.12312 5.14283 5.15058 5.19426 5.20205 5.22266 5.86427 5.89113 5.90595 7.35365 7.48368 7.63927 8.87541 22.25716 22.42704 22.44028 22.50384 22.52192 22.54408 22.56157 22.59186 22.59873 22.61695 22.65737 22.66114 22.66962 22.68371 22.75450 31.50103 31.51836 191.58868 191.74370 217.73759 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 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-0.65532 -0.75255 0.25720 -0.45818 -0.43440 0.02497 -0.20824 0.19724 -0.20911 0.12543 0.41355 -0.04464 0.38327 -0.69605 -0.36390 -0.32285 -0.37089 -0.83307 1.89667 -2.31512 -0.44370 -0.57190 1.44294 0.21501 -0.02864 -1.03652 -0.62767 0.36782 -0.60811 0.16228 0.27411 0.86622 0.42130 -0.77327 -0.27544 0.51660 -0.67517 -0.15105 -0.01406 -0.11823 -0.04227 0.23623 0.13583 0.07737 0.37763 -0.71159 -1.02572 -0.80441 0.55665 0.75890 -0.42011 1.02780 0.28184 1.02414 0.18657 -0.74135 0.21744 -0.09658 -0.67089 -0.65636 1.28679 -1.54665 0.94701 0.96551 -0.11267 0.15174 -0.12689 -1.93575 1.55113 -0.38355 0.68204 1.71608 2.56508 -0.37964 0.73014 -0.02208 0.01286 -0.03986 -0.03454 0.06852 0.02688 0.04108 -0.00104 -0.03283 0.02351 -0.26083 0.13833 -0.74626 0.11489 -0.04967 -0.02138 0.00114 0.03244 0.00302 -0.14581 0.06351 0.02787 -0.03326 -0.06753 0.00213 0.03648 0.04208 0.00664 0.10972 -0.05684 0.04688 -0.02496 0.02035 -0.00711 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.21504 0.78657 1.18147 1.09267 1.37863 0.38582 0.31578 0.52753 0.01757 0.01353 0.02510 0.74384 1.22400 0.97489 1.00976 1.09287 0.92682 1.79562 1.80338 1.78830 0.22792 0.22714 0.22847 0.83197 0.93278 0.73923 0.82220 0.95495 0.68625 0.74113 1.22721 0.97945 1.00659 1.09081 0.84515 1.79305 1.80055 1.79963 0.21187 0.21078 0.21096 0.62825 0.72265 0.71128 0.43488 0.68264 0.63467 0.74105 1.22734 0.97772 1.00890 1.07125 0.88128 1.79691 1.80340 1.79536 0.21213 0.21089 0.21226 0.66704 0.75119 0.64884 0.57187 0.81358 0.52905 1.15922 0.83105 0.81883 0.70883 0.95575 0.92968 1.17880 0.08207 0.01682 0.36682 1.15921 0.83101 0.81713 0.72455 1.04560 1.03369 0.98881 0.22949 0.17685 0.07516 1.17441 0.81408 0.73178 0.57447 0.87790 0.80125 0.89257 0.02809 0.03894 0.06707 1.17430 0.81418 0.72341 0.63114 0.85936 0.88243 0.91532 0.08285 0.13324 0.20727 1.17429 0.81417 0.72274 0.63602 0.91874 0.88619 0.85746 0.20101 0.10221 0.08969 1.17430 0.81426 0.72260 0.62706 0.90970 0.87251 0.87173 0.18042 0.12845 0.09075 1.17430 0.81423 0.72169 0.63448 0.86436 0.87389 0.91618 0.08457 0.13363 0.18753 1.17430 0.81429 0.72303 0.62583 0.87368 0.91979 0.86076 0.11908 0.19242 0.08572 1.17438 0.81409 0.73914 0.68084 0.78514 0.99984 0.81719 0.05934 0.25432 0.10705 1.17441 0.81414 0.72551 0.79688 0.90596 0.85225 0.83757 0.24255 0.13904 0.19893 1.17463 0.81407 0.76965 0.69019 0.84977 0.78889 0.85692 0.22864 0.28610 0.20385 1.17438 0.81405 0.76259 0.33057 0.82563 0.82601 0.91685 -0.02616 -0.06357 -0.04856 1.17433 0.81402 0.75004 0.53818 0.83895 0.88572 0.90730 0.07880 0.13095 0.20068 1.17439 0.81402 0.75842 0.51918 0.85564 0.85307 0.90419 0.20143 0.06034 0.18742 1.17445 0.81392 0.74155 0.68984 0.83334 0.91248 0.80015 0.09540 -0.00812 -0.01027 1.17439 0.81406 0.75613 0.52545 0.83425 0.89658 0.88384 0.05158 0.12861 0.09688 1.17448 0.81399 0.73919 0.70564 0.82424 0.80742 0.90690 0.13948 0.02926 0.08915 0.51682 0.28936 0.51380 0.29993 0.51340 0.26900 0.51614 0.25757 0.51310 0.27540 0.51455 0.27991 0.51318 0.29120 0.51309 0.29222 0.51409 0.27762 0.51470 0.27976 0.51305 0.29360 0.51505 0.22539 0.51310 0.22624 0.51260 0.21947 0.51303 0.19761 0.51013 0.21989 0.51062 0.21345 0.51092 0.23342 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 Br Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.060291 -0.010373 0.268437 0.079937 -0.047871 -0.081504 -0.000561 -0.423513 -0.402518 -0.391778 -0.404863 -0.388894 -0.431333 -0.687244 -0.662701 0.488204 -0.318947 -0.328101 -0.042753 -0.161782 -0.229737 0.193827 0.186278 0.217596 0.226295 0.211499 0.205543 0.195618 0.194686 0.208291 0.205545 0.193350 0.259567 0.260662 0.267929 0.289360 0.269978 0.275923 0.255659 0.00000 2.24985672e+00 6.02559629e-01 1.16070955e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7186 1.5316 2.9502 6.6145 -157.3805 -160.6738 -162.4177 -0.6299 0.6356 -15.5066 2.7768 -0.5165 -2.2603 -0.6299 0.6356 -15.5066 167.9051 -112.2704 -4.8370 45.4941 -57.8128 -19.0956 33.4578 -25.4467 8.5527 17.7394 -8572.6943 -3832.2553 -1977.6415 1044.9437 518.4585 968.8069 -528.2257 484.1361 -493.3812 -2004.9042 -1787.5615 -993.4124 -175.4023 187.3566 361.6698 0 -1960.2614732 2.716E-9 1.298E-5 2.0644907,-0.3839827,-1.680508,-0.4682788,0.4725169,-11.5288009 C01 [X(C15H18Br1Cl1N2S2)] 2.2498567 0.6025596 1.1607096 @ -0.000012823 -0.000006757 0.000011607 0.000011941 -0.000009940 0.000005557 0.000014622 0.000007753 0.000023315 0.000002193 -0.000003190 0.000023810 0.000018363 0.000019456 0.000009619 0.000016358 0.000002181 0.000042394 0.000004063 -0.000009089 0.000018949 0.000003043 0.000013030 -0.000013682 -0.000002252 0.000006993 -0.000020288 -0.000003817 0.000016928 -0.000012764 -0.000013868 -0.000000250 -0.000008019 0.000001154 0.000006894 -0.000010514 -0.000009278 0.000007826 -0.000004237 -0.000004328 -0.000017056 -0.000021154 -0.000007894 -0.000044197 -0.000046810 -0.000003582 -0.000019167 0.000024772 0.000003021 -0.000004259 0.000000436 -0.000009405 0.000007955 0.000005656 -0.000016157 0.000001177 0.000029495 0.000001463 -0.000007259 -0.000004756 0.000005938 -0.000029348 0.000009246 -0.000001535 0.000007199 -0.000006334 0.000001782 0.000008441 -0.000012296 0.000010737 0.000013281 -0.000003601 -0.000005123 -0.000004539 -0.000003727 0.000001074 0.000013968 -0.000004646 0.000002472 0.000011922 -0.000019123 -0.000001906 0.000005387 -0.000011704 -0.000007542 0.000002881 -0.000007337 -0.000007754 0.000003956 -0.000007302 -0.000009871 0.000008550 -0.000013282 -0.000005985 0.000008240 -0.000013313 0.000003482 0.000005293 0.000006205 0.000013154 -0.000002756 0.000006707 0.000003477 0.000001382 -0.000001483 0.000009745 0.000010868 0.000001411 0.000014584 -0.000007943 0.000010441 -0.000004606 -0.000014304 0.000006115 -0.000014940 -0.000011509 0.000010636 387.6608999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000211681 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18BrClN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.6608999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28421.inp" -scrdir="/scratch/" chk=000211681-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 000211681 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 79 35 32 32 14 14 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 78.9183361 34.9688527 31.9720718 31.9720718 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000352 0.000077 0.086831 0.027208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.1378518464 271 607 271 89 89 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 39 39 39 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 0 387.6608999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398954 0.000000 8.873265 7.879852 0.000000 6.973453 6.662279 2.993143 0.000000 8.098400 6.860076 2.869042 4.733770 0.000000 6.225128 5.221006 2.787955 2.751890 2.493340 0.000000 8.034803 7.322974 3.768969 5.323238 1.497306 3.217878 0.000000 9.354643 8.547100 4.797857 6.763838 2.503684 4.696564 1.549404 0.000000 8.075516 7.919957 3.608090 4.803597 2.573293 3.444014 1.554768 2.553023 0.000000 9.610383 9.245798 6.015433 7.676324 3.877410 5.732762 2.557828 1.548066 2.986776 0.000000 8.366223 8.664173 5.118258 6.022170 3.919163 4.758719 2.555817 2.980468 1.548365 2.547984 0.000000 9.636880 9.718774 5.925546 7.331041 4.410570 5.864682 2.997632 2.558368 2.560044 1.547027 1.546283 0.000000 6.995169 5.502906 3.115343 4.158158 1.444846 1.530779 2.528513 3.756877 3.424663 4.989163 4.740103 5.499137 0.000000 9.170455 7.862868 2.000811 4.627001 1.432099 3.087306 2.539287 3.182895 3.120378 4.621103 4.577113 4.972735 2.393354 0.000000 7.093433 6.303021 1.834806 1.702952 3.050596 1.389313 3.810111 5.219507 3.621153 6.281126 5.032022 6.173727 2.552763 3.026539 0.000000 4.783415 4.094964 4.149619 3.141560 3.648920 1.443556 4.045230 5.552745 4.192514 6.354509 5.204892 6.448125 2.529033 4.478251 2.473084 0.000000 4.266976 2.765934 5.170895 4.196836 4.376924 2.463690 4.920874 6.310646 5.374863 7.154156 6.339860 7.470429 3.022994 5.286898 3.582721 1.414156 0.000000 4.234766 4.631539 4.819594 3.295850 4.501526 2.493027 4.487285 6.000996 4.213141 6.511079 4.910032 6.323697 3.676270 5.333694 3.123948 1.417554 2.447081 0.000000 2.948965 1.812741 6.491760 5.132200 5.637912 3.757864 5.971140 7.331478 6.340576 7.983354 7.079695 8.258006 4.346216 6.638017 4.809825 2.446692 1.410883 2.819568 0.000000 2.907066 4.127599 6.211468 4.420084 5.734503 3.773329 5.622707 7.070772 5.396544 7.419751 5.843292 7.245826 4.820470 6.672955 4.473859 2.445215 2.818209 1.406270 2.436417 0.000000 1.946945 2.821485 6.944686 5.236156 6.228124 4.278840 6.284810 7.681285 6.362099 8.114060 6.874341 8.168386 5.103767 7.246871 5.181508 2.836972 2.450892 2.452444 1.410044 1.416011 0.000000 7.193901 6.558200 4.512383 5.565481 2.083940 3.213273 1.110578 2.161476 2.167054 2.780808 2.777803 3.344488 2.544383 3.405567 4.129020 3.663186 4.374663 4.047658 5.259196 4.995479 5.539707 0.000000 10.212370 9.346495 4.541503 6.863487 2.782039 5.083410 2.186323 1.110027 2.828680 2.177984 3.390425 2.834101 4.199174 2.926316 5.342738 6.130888 6.974188 6.610254 8.095174 7.786846 8.468723 3.084502 0.000000 9.511559 8.374628 5.290759 7.308439 2.689084 4.991053 2.178472 1.105955 3.507093 2.199681 3.983511 3.522174 3.781725 3.458223 5.676417 5.811924 6.343789 6.439528 7.358457 7.444132 7.866944 2.488619 1.781641 0.000000 7.258137 7.266739 3.327403 3.864369 2.817206 2.772467 2.197795 3.514730 1.104940 3.991549 2.190261 3.516877 3.222265 3.375256 2.878939 3.369621 4.670628 3.238074 5.592648 4.471500 5.523436 2.510094 3.837066 4.349589 0.000000 9.004707 8.750991 3.197711 4.850680 2.845514 3.902196 2.189107 2.829362 1.108242 3.395298 2.181699 2.837370 3.890503 2.854344 3.721126 4.877475 6.102879 4.969777 7.170634 6.238535 7.241208 3.087061 2.653005 3.831550 1.775091 0.000000 10.640380 10.182587 6.803585 8.674900 4.681416 6.726673 3.513823 2.185009 3.989728 1.106699 3.511944 2.194526 5.868761 5.278781 7.243232 7.405253 8.154763 7.610036 8.996078 8.512366 9.170285 3.790407 2.492725 2.536303 5.037373 4.219248 0.000000 8.969159 8.692696 6.550569 7.902380 4.176701 5.781523 2.836192 2.181454 3.404095 1.109755 2.830930 2.180360 5.038254 5.180509 6.531664 6.172731 6.837949 6.276292 7.513766 7.014859 7.604429 2.602532 3.091547 2.508785 4.232791 4.081023 1.777806 0.000000 7.554355 8.040688 5.697607 6.226441 4.215150 4.768131 2.832155 3.394418 2.183694 2.829441 1.110143 2.179699 4.778317 5.137897 5.280927 4.919907 5.937839 4.503464 6.497432 5.230485 6.196954 2.596623 4.074116 4.218762 2.506000 3.095296 3.841490 2.660129 0.000000 8.657510 9.267283 5.407658 6.043799 4.743251 5.272011 3.513218 3.985170 2.183744 3.511176 1.106638 2.192325 5.506822 5.216256 5.322094 5.667917 6.908344 5.161698 7.593333 6.057775 7.232780 3.787609 4.216615 5.031297 2.517583 2.498010 4.358875 3.841205 1.777919 0.000000 9.982467 10.328241 6.979054 8.195542 5.454169 6.783403 3.998456 3.517637 3.519699 2.190695 2.191222 1.106792 6.468778 6.075054 7.131065 7.222445 8.219197 6.950561 8.878479 7.729358 8.666178 4.159497 3.843225 4.364389 4.357527 3.846835 2.540484 2.497815 2.498901 2.538246 0.000000 10.484025 10.473812 5.768354 7.449176 4.638442 6.224102 3.416465 2.842192 2.840737 2.181544 2.180406 1.109623 5.871720 4.880067 6.318283 6.987609 8.083130 6.919493 8.979107 7.955163 8.933261 4.041011 2.667084 3.853818 3.843569 2.668127 2.504545 3.093429 3.092747 2.502774 1.779802 0.000000 6.385115 4.845074 4.184176 4.868223 2.102860 2.117859 2.719534 3.864048 3.776095 4.911586 4.837227 5.564580 1.100539 3.337261 3.403702 2.497823 2.659272 3.589752 3.801009 4.499832 4.596372 2.278013 4.550178 3.737772 3.602033 4.470461 5.799498 4.721025 4.637791 5.693434 6.429477 6.119490 0.000000 7.531470 5.594605 3.229873 4.436768 2.084079 2.147725 3.440573 4.458527 4.389331 5.823206 5.766887 6.431204 1.107170 2.540632 2.899026 3.146159 3.325076 4.455033 4.696503 5.548493 5.659550 3.552075 4.758112 4.312739 4.211325 4.688535 6.605283 5.924075 5.864116 6.523046 7.435486 6.713277 1.802805 0.000000 9.970483 8.849625 2.517366 5.292438 2.111928 3.991454 2.658491 2.873662 3.017831 4.213081 4.312538 4.460353 3.357071 1.098452 3.807516 5.345331 6.253242 6.031820 7.564959 7.382061 8.069257 3.708478 2.269962 3.323092 3.543932 2.456630 4.739038 4.970667 5.057601 4.893144 5.561940 4.161386 4.197027 3.609993 0.000000 9.656425 7.981983 2.496216 5.128568 2.110458 3.597202 3.425877 3.884169 4.198123 5.404821 5.633205 5.931991 2.720598 1.100781 3.566617 4.977861 5.561023 6.017605 6.951457 7.317613 7.732942 4.174278 3.591897 3.885069 4.421640 3.940675 5.952950 5.932731 6.148880 6.308250 7.030823 5.821690 3.644868 2.399287 1.812932 0.000000 5.115327 2.861983 5.152793 4.590091 4.290583 2.696626 5.099908 6.377863 5.782475 7.387287 6.875480 7.871155 2.852762 5.106469 3.791816 2.185472 1.093799 3.444210 2.166765 3.911313 3.434009 4.640596 6.985521 6.258894 5.202371 6.421886 8.317106 7.119885 6.560576 7.531005 8.689997 8.427017 2.540347 2.798156 6.145222 5.165529 0.000000 5.075441 5.724000 4.494431 3.017543 4.489336 2.729467 4.300250 5.791768 3.660658 6.208681 4.288912 5.784681 3.970486 5.171591 2.976009 2.180289 3.438322 1.092569 3.912087 2.169535 3.440586 4.047739 6.296124 6.401112 2.598545 4.323638 7.310409 6.099463 4.018314 4.356270 6.395271 6.292425 4.077173 4.829073 5.715549 5.989062 4.351109 0.000000 2.985322 4.992729 6.892521 4.958159 6.522353 4.659612 6.230904 7.635210 5.792680 7.804875 6.012156 7.455505 5.746280 7.436290 5.206814 3.437133 3.911732 2.170740 3.425143 1.093536 2.171802 5.616123 8.345819 8.102631 4.859877 6.627187 8.896400 7.383213 5.350954 6.063796 7.815475 8.176990 5.446860 6.538342 8.050985 8.164609 5.004731 2.499363 0.000000 C15H18BrClN2S2 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 0 387.6608999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,1,2,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39BrClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s2s17;s18;s1s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855253 0.0957335 0.0859962 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= 15051 NPrTT= 72487 LenC2= 13088 LenP2D= 40100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 5.86D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1959.93767203728 -1959.95004942664 -0.012377389362 -1960.16044250435 -0.210393077707 -1960.11859695004 0.041845554310 -1960.23853308120 -0.119936131164 -1960.25959725891 -0.021064177707 -1960.26096351788 -0.001366258965 -1960.26130752758 -0.000344009702 -1960.26134690245 -0.000039374866 -1960.26135391890 -0.000007016459 -1960.26135433234 -0.000000413437 -1960.26135435416 -0.000000021820 -1960.26135436304 -0.000000008878 -1960.26135436329 -0.000000000250 -1960.26135436338 -0.000000000093 -1960.26135436340 -0.000000000017 -1960.26135436 16 1.944366029891e+03 -8.737002784315e+03 2.771237548215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 242647 IEndB= 242647 NGot= 402653184 MDV= 402500890 LenX= 402500890 LenY= 402427008 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652519 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= 780000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.15D+02 9.81D+00. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.75D+02 3.37D+00. 117 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.83D+00 1.98D-01. 117 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.91D-03 3.68D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.98D-07 5.08D-05. 9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.56D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 7.86D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.874 -24.360 199.694 9.292 9.064 208.108 557.692 -60.977 348.164 38.277 52.040 449.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6413.100S 2017-11-19T10:24:13.000+01:00 -100.71987 -88.09741 -88.04046 -14.06668 -14.03695 -10.00676 -9.99421 -9.99179 -9.98352 -9.97912 -9.97293 -9.95318 -9.94217 -9.93973 -9.93510 -9.90674 -9.90436 -9.90295 -9.90274 -9.90069 -9.19880 -7.69806 -7.64241 -7.02489 -7.01079 -7.01017 -5.72115 -5.71584 -5.70839 -5.66596 -5.65872 -5.65340 -0.92341 -0.87509 -0.83559 -0.78266 -0.76918 -0.76292 -0.74065 -0.70013 -0.69591 -0.68760 -0.68156 -0.65764 -0.64494 -0.59839 -0.58503 -0.58041 -0.56034 -0.54525 -0.51612 -0.50890 -0.49030 -0.47214 -0.46445 -0.44951 -0.44619 -0.42774 -0.42365 -0.41972 -0.40791 -0.40450 -0.40145 -0.39048 -0.37896 -0.37221 -0.36853 -0.35843 -0.35488 -0.34996 -0.34554 -0.33163 -0.32805 -0.31777 -0.31287 -0.30858 -0.30767 -0.29515 -0.28958 -0.28872 -0.28166 -0.27577 -0.25987 -0.24728 -0.24120 -0.22082 -0.20476 -0.19363 -0.18003 -0.08260 -0.07021 -0.06709 -0.05213 -0.02339 -0.01294 -0.00015 0.04564 0.04689 0.04970 0.05233 0.05827 0.06681 0.07325 0.07854 0.07952 0.08653 0.09172 0.10006 0.11056 0.11066 0.11502 0.12392 0.13057 0.13509 0.14001 0.15185 0.15696 0.16145 0.16379 0.17121 0.17407 0.18018 0.18460 0.19099 0.19813 0.20050 0.20734 0.20765 0.21697 0.21935 0.22579 0.23186 0.23540 0.25517 0.26152 0.26641 0.27644 0.28220 0.28746 0.29089 0.29741 0.30815 0.31820 0.32037 0.32567 0.32997 0.33611 0.33756 0.34651 0.34883 0.35686 0.36182 0.36673 0.36892 0.37602 0.37712 0.38263 0.39590 0.40118 0.40728 0.40871 0.41669 0.42648 0.43018 0.43227 0.44295 0.44834 0.45503 0.45778 0.47813 0.48333 0.48880 0.49431 0.50455 0.50867 0.51548 0.52843 0.53261 0.54008 0.56234 0.58114 0.58477 0.60506 0.61450 0.62804 0.63576 0.64858 0.65687 0.67329 0.69199 0.69778 0.70573 0.71964 0.73368 0.74451 0.74884 0.77776 0.80208 0.82278 0.84172 0.85444 0.85918 0.86647 0.89947 0.90322 0.91126 0.93237 0.93686 0.94821 0.95874 0.96788 0.99535 1.00818 1.00954 1.02182 1.05330 1.06645 1.07097 1.08869 1.10539 1.10985 1.12038 1.13711 1.15137 1.16990 1.17292 1.18483 1.21372 1.24482 1.30377 1.30426 1.33902 1.36269 1.41934 1.43072 1.45785 1.49165 1.53900 5.12316 5.14287 5.15063 5.19431 5.20204 5.22265 5.86434 5.89113 5.90595 7.35366 7.48369 7.63930 8.87544 22.25716 22.42706 22.44029 22.50385 22.52192 22.54408 22.56157 22.59187 22.59874 22.61695 22.65738 22.66114 22.66963 22.68372 22.75449 31.50102 31.51835 191.58869 191.74371 217.73759 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 Br Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.060290 -0.010361 0.268514 0.079595 -0.047808 -0.081699 -0.000643 -0.423121 -0.402507 -0.391974 -0.404686 -0.388820 -0.431575 -0.687175 -0.662240 0.488429 -0.318950 -0.328172 -0.042746 -0.161902 -0.229680 0.193795 0.186158 0.217563 0.226306 0.211437 0.205556 0.195612 0.194603 0.208263 0.205523 0.193303 0.259619 0.260703 0.267911 0.289353 0.269961 0.275892 0.255673 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 Br Cl S S N N C C C C C C C C C C C C C C C 0.060290 -0.010361 0.268514 0.079595 -0.047808 -0.081699 0.193152 -0.019400 0.035236 0.009194 -0.001819 0.010006 0.088747 -0.129911 -0.662240 0.488429 -0.048990 -0.052279 -0.042746 0.093771 -0.229680 0.00000 1.58767883e+00 1.78895460e+00 1.02611410e+00 3.22874246e+02 -2.43599519e+01 1.99694170e+02 9.29244376e+00 9.06361496e+00 2.08107548e+02 -14.1033 -6.2850 -0.0015 0.0005 0.0012 1.3709 16.9234 20.8272 33.3283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9130 20.4345 33.1633 42.4428 52.0772 81.3339 102.3648 111.7315 138.4581 150.3501 162.9272 192.1589 210.8775 225.6786 247.1332 262.6035 291.1990 304.3733 330.6905 342.3695 366.2537 383.5888 410.8133 428.0331 436.3737 444.2316 452.4674 467.7359 493.1538 522.9407 535.1070 540.5567 578.3534 620.2317 655.1024 680.3122 698.2577 775.7690 780.9486 811.1330 828.8900 836.2217 862.7821 869.7598 881.1854 890.6842 894.2101 916.0456 917.9262 952.0838 973.0112 992.0852 1001.0759 1044.7914 1047.2268 1053.7750 1070.1351 1088.3113 1106.4297 1110.9232 1127.7894 1143.3249 1166.7347 1189.4431 1196.3396 1231.8755 1246.3651 1253.0002 1254.7651 1262.2418 1271.7570 1293.0690 1302.0841 1324.3141 1331.1447 1335.4985 1340.4537 1343.2063 1353.0477 1358.4258 1379.8580 1388.1296 1400.3117 1448.9647 1453.0869 1455.5742 1463.1719 1464.6279 1465.6675 1473.0325 1479.5018 1557.7316 1586.5147 2965.5622 2967.5140 2969.8056 2971.5465 2974.3397 2985.8203 2992.2493 3033.5134 3034.3244 3041.6437 3041.8100 3046.7896 3056.4252 3096.6449 3136.1560 3163.0098 3166.7684 3183.9146 6.0666 9.0749 3.2224 9.8327 6.9218 7.8335 6.1279 3.6104 5.8928 11.0774 12.1272 5.1256 2.3351 3.4859 7.9078 2.6361 8.0388 3.2311 2.7490 5.4521 8.4155 3.0248 4.3330 5.1427 3.8069 3.0556 4.1307 6.2777 1.7845 3.2953 6.4614 5.3731 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