Gaussian 09 GINC-KIMIK2131 CBGUSER 000035505 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 517.1915999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22688.inp" -scrdir="/scratch/" chk=000035505.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035505 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 35 35 35 35 35 35 35 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 19 20 21 16 17 19 16 18 20 17 18 21 25 26 27 28 29 30 22 23 24 1.7626 1.7626 1.7628 1.7626 1.7625 1.7627 1.7626 1.7625 1.7628 1.2338 1.2338 1.2338 1.4636 1.4681 1.3973 1.4645 1.4604 1.3959 1.4675 1.4612 1.3968 1.0777 1.0998 1.0978 1.0806 1.084 1.1004 1.5084 1.5083 1.5084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 16 16 18 17 17 18 13 13 13 14 14 25 13 13 13 15 15 27 14 14 14 15 15 29 10 10 13 11 11 14 12 12 15 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 19 19 18 20 20 18 21 21 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 13 22 22 14 23 23 15 24 24 2 3 19 3 19 19 5 6 20 6 20 20 8 9 21 9 21 21 115.9053 119.066 124.4819 115.2966 124.8685 119.4291 115.6665 124.657 119.1723 113.2182 108.7975 104.5466 119.5356 105.079 104.0931 113.4152 106.6308 118.197 105.7095 104.8301 107.2831 113.1967 111.7042 104.6774 118.8406 104.252 102.1302 124.1449 119.2154 116.6392 124.1384 119.2578 116.6034 124.1302 119.2388 116.6305 111.6577 111.6533 106.5393 111.3185 107.7032 107.6882 111.6614 111.6573 106.5338 111.3217 107.6997 107.6854 111.6608 111.6586 106.5323 111.3202 107.6969 107.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 18 18 18 20 20 20 16 16 16 20 20 20 16 16 18 18 18 18 18 21 21 21 17 17 17 21 21 21 17 17 18 18 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 25 26 14 25 26 15 27 28 15 27 28 10 22 10 22 13 25 26 13 25 26 15 29 30 15 29 30 11 23 11 23 13 27 28 13 27 28 14 29 30 14 29 30 12 24 12 24 1 2 3 1 2 3 4 5 6 4 5 6 7 8 9 7 8 9 44.4358 179.8863 -69.3779 -143.6626 -8.2121 102.5237 -43.3279 72.6033 -166.6026 145.263 -98.8058 21.9883 -0.0044 179.7314 171.1526 -9.1116 -46.128 -176.3721 67.3643 141.258 11.014 -105.2497 46.8 -175.8579 -66.0997 -140.1557 -2.8135 106.9447 179.998 -0.2362 7.6668 -172.5674 43.9178 -72.5562 174.257 -144.3273 99.1987 -13.9881 -45.723 -179.7737 67.4347 142.0413 7.9907 -104.8009 -30.0034 150.2604 141.4835 -38.2526 -120.2528 -0.3243 119.8319 59.9977 179.9262 -59.9176 -120.2202 -0.2922 119.8643 60.002 179.93 -59.9135 150.2509 -89.8241 30.3318 -29.9995 89.9255 -149.9185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 86418 LenC2= 14207 LenP2D= 40361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.68D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00430 0.00835 0.00859 0.00987 0.01146 0.01327 0.01354 0.01494 0.01721 0.02186 0.02494 0.03896 0.04031 0.04899 0.05030 0.05288 0.06266 0.07048 0.07161 0.07446 0.09427 0.09527 0.09663 0.09910 0.10445 0.10585 0.11112 0.11269 0.11277 0.11823 0.12239 0.12713 0.16434 0.17169 0.21049 0.22746 0.24573 0.24672 0.24854 0.24920 0.24946 0.24984 0.25002 0.25009 0.25044 0.25133 0.26134 0.26739 0.27973 0.28084 0.28585 0.28974 0.29276 0.29291 0.29339 0.29613 0.29722 0.30081 0.30647 0.31061 0.31511 0.32336 0.33303 0.33643 0.33686 0.33889 0.34312 0.34521 0.34939 0.35422 0.35846 0.36008 0.36443 0.37866 0.38467 0.45774 0.46173 0.50485 0.61005 0.70217 0.87486 0.89418 0.89678 RFO step: Lambda=-2.07156179D-07. 1 2 3 0.00106985 0.00000122 0.00000000 0.00000058 0.00000024 0.00000024 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 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 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 3.56519 3.46970 3.52821 3.56608 3.46915 3.52769 3.52815 3.56606 3.46912 2.37586 2.37605 2.37636 2.80544 2.78774 2.63324 2.78853 2.80622 2.63344 2.80666 2.78904 2.63334 2.06990 2.09829 2.09868 2.06984 2.06993 2.09852 2.95966 2.95978 2.95937 1.97505 2.04324 2.26117 1.97550 2.26170 2.04241 1.97675 2.04062 2.25992 1.91348 1.88818 1.89456 1.97038 1.89226 1.90371 1.91644 1.89143 1.97076 1.89422 1.88582 1.90386 1.91617 1.88567 1.89337 1.96856 1.89337 1.90542 2.12810 2.07906 2.07590 2.12845 2.07944 2.07517 2.12809 2.07944 2.07552 1.88205 1.91448 1.91391 1.89533 1.92529 1.93201 1.88167 1.91500 1.91495 1.89493 1.92613 1.93042 1.91434 1.89534 1.93198 1.88169 1.91309 1.92663 0.96197 3.11747 -1.10216 -2.26332 -0.10781 1.95574 -0.95545 1.11091 -3.06116 2.28285 -1.93398 0.17713 -0.00936 -3.13349 3.03238 -0.09175 -0.95903 -3.06541 1.10652 2.27731 0.17093 -1.94032 0.95639 3.10972 -1.10992 -2.26714 -0.11381 1.94973 3.04515 -0.07883 0.00133 -3.12264 0.95197 -1.11266 3.10828 -2.29497 1.92358 -0.13866 -0.94867 -3.05253 1.11764 2.31470 0.21084 -1.90217 0.01103 -3.11251 3.02713 -0.09642 -2.05708 0.01323 2.11143 1.06754 3.13785 -1.04713 -2.06860 0.00240 2.09962 1.05588 3.12687 -1.05909 2.10800 -2.06125 0.00893 -1.05113 1.06281 3.13299 -0.00002 -0.00006 0.00005 -0.00006 -0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00008 -0.00008 -0.00006 -0.00006 -0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00007 -0.00003 0.00008 0.00001 0.00003 0.00000 -0.00007 -0.00002 0.00004 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00011 -0.00003 -0.00001 0.00010 -0.00002 -0.00001 0.00004 0.00005 0.00004 0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00006 0.00004 0.00006 0.00005 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00007 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 -0.00003 0.00002 0.00003 -0.00009 -0.00005 0.00009 0.00006 -0.00001 0.00000 0.00003 -0.00006 0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00008 -0.00005 0.00004 0.00002 -0.00005 -0.00003 -0.00005 0.00006 0.00002 0.00003 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00025 -0.00024 -0.00027 -0.00045 -0.00045 -0.00047 0.00017 0.00015 0.00014 0.00041 0.00038 0.00038 -0.00018 0.00009 -0.00042 -0.00015 0.00008 0.00006 0.00012 0.00046 0.00043 0.00050 0.00006 0.00005 0.00007 -0.00027 -0.00028 -0.00026 -0.00065 -0.00051 -0.00027 -0.00013 0.00004 0.00006 0.00004 -0.00030 -0.00028 -0.00030 -0.00010 -0.00001 -0.00005 0.00029 0.00038 0.00034 0.00035 0.00010 -0.00005 -0.00030 0.00024 0.00023 0.00021 -0.00003 -0.00004 -0.00006 0.00063 0.00062 0.00059 0.00049 0.00048 0.00045 0.00004 0.00005 0.00003 0.00028 0.00029 0.00027 -0.00003 -0.00021 0.00016 -0.00022 -0.00018 0.00022 -0.00006 0.00002 -0.00008 0.00004 0.00003 -0.00003 -0.00011 -0.00012 -0.00012 -0.00019 -0.00012 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00011 -0.00009 0.00016 -0.00016 -0.00002 0.00017 -0.00021 -0.00003 0.00005 0.00013 -0.00012 -0.00025 -0.00010 0.00010 0.00006 0.00027 -0.00009 -0.00003 0.00018 0.00002 -0.00006 -0.00013 0.00002 -0.00029 -0.00005 0.00030 -0.00003 0.00017 -0.00009 -0.00017 0.00011 0.00007 -0.00006 0.00006 0.00000 0.00009 -0.00002 -0.00007 0.00013 -0.00012 -0.00022 -0.00005 0.00023 0.00005 0.00021 -0.00002 -0.00031 -0.00007 0.00004 0.00016 0.00005 0.00003 -0.00002 0.00001 0.00009 -0.00017 0.00000 -0.00014 -0.00025 -0.00021 -0.00035 -0.00045 0.00014 0.00015 0.00032 0.00038 0.00040 0.00056 -0.00038 -0.00083 -0.00062 -0.00106 -0.00035 -0.00009 -0.00021 0.00061 0.00086 0.00075 0.00041 0.00016 0.00019 -0.00043 -0.00068 -0.00064 -0.00191 -0.00200 -0.00094 -0.00102 -0.00012 -0.00028 -0.00020 0.00043 0.00027 0.00035 -0.00007 0.00021 0.00022 -0.00072 -0.00044 -0.00043 0.00004 -0.00027 0.00071 0.00040 -0.00004 0.00012 0.00023 0.00039 0.00054 0.00066 0.00131 0.00139 0.00143 0.00139 0.00148 0.00151 -0.00029 -0.00018 -0.00021 0.00001 0.00012 0.00009 -0.00001 -0.00024 0.00027 -0.00025 -0.00019 0.00032 -0.00009 0.00001 -0.00004 0.00008 0.00007 -0.00001 -0.00004 -0.00013 -0.00010 -0.00021 -0.00012 0.00003 0.00004 0.00008 0.00005 -0.00002 0.00007 0.00003 0.00001 -0.00003 0.00001 -0.00005 -0.00008 -0.00011 0.00019 -0.00015 -0.00007 0.00024 -0.00026 -0.00008 0.00005 0.00011 -0.00013 -0.00019 -0.00009 0.00012 0.00004 0.00026 -0.00012 0.00002 0.00015 -0.00002 -0.00009 -0.00011 0.00005 -0.00038 -0.00010 0.00039 0.00003 0.00016 -0.00009 -0.00015 0.00006 0.00009 -0.00008 0.00001 0.00006 0.00007 0.00006 -0.00012 0.00016 -0.00010 -0.00027 -0.00008 0.00018 0.00011 0.00023 0.00001 -0.00034 -0.00011 0.00002 0.00020 0.00007 0.00003 0.00000 0.00002 0.00005 -0.00017 -0.00025 -0.00039 -0.00052 -0.00066 -0.00080 -0.00093 0.00031 0.00030 0.00046 0.00079 0.00078 0.00094 -0.00057 -0.00073 -0.00104 -0.00121 -0.00026 -0.00004 -0.00008 0.00107 0.00130 0.00125 0.00047 0.00021 0.00026 -0.00070 -0.00096 -0.00090 -0.00257 -0.00251 -0.00121 -0.00115 -0.00008 -0.00022 -0.00016 0.00013 -0.00001 0.00005 -0.00017 0.00020 0.00018 -0.00043 -0.00006 -0.00009 0.00039 -0.00017 0.00066 0.00010 0.00021 0.00035 0.00043 0.00036 0.00050 0.00059 0.00194 0.00201 0.00202 0.00188 0.00196 0.00196 -0.00025 -0.00013 -0.00018 0.00029 0.00041 0.00036 3.56518 3.46946 3.52848 3.56583 3.46896 3.52801 3.52807 3.56607 3.46908 2.37594 2.37613 2.37634 2.80540 2.78761 2.63314 2.78832 2.80611 2.63346 2.80671 2.78912 2.63339 2.06988 2.09835 2.09870 2.06985 2.06991 2.09853 2.95961 2.95970 2.95926 1.97524 2.04309 2.26110 1.97574 2.26144 2.04233 1.97679 2.04073 2.25979 1.91328 1.88809 1.89468 1.97042 1.89251 1.90358 1.91646 1.89159 1.97074 1.89413 1.88571 1.90391 1.91579 1.88557 1.89376 1.96860 1.89353 1.90533 2.12795 2.07912 2.07599 2.12837 2.07945 2.07523 2.12816 2.07950 2.07540 1.88221 1.91438 1.91364 1.89525 1.92547 1.93212 1.88190 1.91501 1.91460 1.89482 1.92615 1.93062 1.91441 1.89537 1.93198 1.88171 1.91313 1.92646 0.96172 3.11709 -1.10267 -2.26398 -0.10861 1.95481 -0.95513 1.11121 -3.06070 2.28364 -1.93320 0.17807 -0.00993 -3.13422 3.03133 -0.09296 -0.95930 -3.06545 1.10644 2.27838 0.17223 -1.93907 0.95686 3.10993 -1.10966 -2.26784 -0.11477 1.94883 3.04258 -0.08134 0.00013 -3.12380 0.95189 -1.11288 3.10812 -2.29484 1.92358 -0.13861 -0.94884 -3.05233 1.11782 2.31427 0.21078 -1.90226 0.01142 -3.11268 3.02778 -0.09633 -2.05688 0.01357 2.11186 1.06791 3.13836 -1.04654 -2.06666 0.00441 2.10163 1.05777 3.12884 -1.05713 2.10774 -2.06138 0.00874 -1.05084 1.06322 3.13334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000027 0.005878 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.488352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 24 24 24 19 20 21 16 17 19 16 18 20 17 18 21 25 26 27 28 29 30 22 23 24 1.8866 1.8361 1.867 1.8871 1.8358 1.8668 1.867 1.8871 1.8358 1.2573 1.2574 1.2575 1.4846 1.4752 1.3935 1.4756 1.485 1.3936 1.4852 1.4759 1.3935 1.0953 1.1104 1.1106 1.0953 1.0954 1.1105 1.5662 1.5662 1.566 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 17 16 16 18 17 17 18 13 13 13 14 14 25 13 13 13 15 15 27 14 14 14 15 15 29 10 10 13 11 11 14 12 12 15 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 19 19 18 20 20 18 21 21 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 13 22 22 14 23 23 15 24 24 2 3 19 3 19 19 5 6 20 6 20 20 8 9 21 9 21 21 113.1622 117.0691 129.5555 113.1878 129.5861 117.0215 113.2592 116.9188 129.484 109.6341 108.1848 108.5505 112.8945 108.4184 109.0744 109.8041 108.3711 112.9161 108.5309 108.0497 109.0833 109.7882 108.041 108.4822 112.7902 108.4823 109.1725 121.9312 119.1213 118.9401 121.9512 119.143 118.8983 121.9306 119.1431 118.9184 107.8335 109.6914 109.659 108.5943 110.3112 110.696 107.8117 109.7212 109.7183 108.5715 110.3591 110.6049 109.6835 108.5948 110.6944 107.813 109.6118 110.3879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 19 19 19 16 16 16 19 19 19 16 16 17 17 18 18 18 20 20 20 16 16 16 20 20 20 16 16 18 18 18 18 18 21 21 21 17 17 17 21 21 21 17 17 18 18 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 14 25 26 14 25 26 15 27 28 15 27 28 10 22 10 22 13 25 26 13 25 26 15 29 30 15 29 30 11 23 11 23 13 27 28 13 27 28 14 29 30 14 29 30 12 24 12 24 1 2 3 1 2 3 4 5 6 4 5 6 7 8 9 7 8 55.1168 178.6181 -63.1488 -129.6785 -6.1772 112.0558 -54.743 63.6504 -175.3914 130.7974 -110.8092 10.149 -0.5365 -179.5359 173.7425 -5.2569 -54.9486 -175.6352 63.3991 130.4801 9.7935 -111.1722 54.7973 178.1739 -63.5938 -129.8974 -6.5208 111.7115 174.4742 -4.5165 0.0765 -178.9142 54.5438 -63.7508 178.0914 -131.4922 110.2132 -7.9446 -54.355 -174.8973 64.036 132.6227 12.0804 -108.9863 0.6322 -178.3338 173.4415 -5.5245 -117.8622 0.7578 120.976 61.1658 179.7858 -59.9961 -118.5218 0.1372 120.2991 60.4977 179.1567 -60.6814 120.7794 -118.1007 0.5116 -60.2253 60.8946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 517.1915999999999 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916624 0.000000 2.916654 2.910906 0.000000 7.138471 7.402104 7.167885 0.000000 8.922484 8.843816 8.011117 2.916595 0.000000 6.597887 6.029478 5.536886 2.916677 2.910856 0.000000 6.526283 7.310060 4.887409 5.951705 5.414488 4.765874 0.000000 7.510101 9.176461 6.722994 7.204685 7.054549 7.064554 2.916619 0.000000 7.041020 8.309570 5.453297 8.607045 8.311388 7.506221 2.916762 2.910849 0.000000 3.559878 2.714319 3.575211 4.709034 6.344288 3.659692 6.045608 7.964632 7.867566 0.000000 7.641414 8.292424 6.746078 3.559765 2.714949 3.575635 3.175972 4.347878 5.896613 6.093556 0.000000 4.830415 6.852454 4.379421 7.701552 8.382716 7.183424 3.741516 3.312588 2.804184 6.494249 5.971875 0.000000 3.042442 3.963300 3.067454 4.385204 5.900518 3.808908 4.289236 5.752893 5.942003 2.325982 4.695360 4.356760 0.000000 5.387438 6.259172 4.963184 3.040923 3.961499 3.065893 3.210336 4.513458 5.623584 4.113964 2.324601 4.736261 2.444786 0.000000 4.277920 5.918805 3.876069 5.386318 6.250108 5.028945 2.776434 3.391645 3.890738 4.742037 4.060026 2.325313 2.453802 2.439072 0.000000 4.379221 5.101408 4.403947 2.954547 4.651554 2.978376 4.285782 5.687031 6.453873 2.812766 3.674146 5.123527 1.463630 1.464485 2.864836 0.000000 2.866590 4.651445 3.073888 5.376268 6.738261 4.994886 3.955159 4.832955 4.977609 3.671738 4.978818 2.985285 1.468106 2.865707 1.467485 2.484970 0.000000 5.312473 6.743911 5.007010 4.312448 5.100124 4.450639 2.770077 3.257928 4.625137 5.011385 2.821160 3.543593 2.862877 1.460433 1.461200 2.470911 2.479141 0.000000 2.625967 2.645601 2.645457 5.019219 6.573531 4.036626 5.287810 7.026487 6.828818 1.233848 5.794150 5.304032 1.397295 3.653571 3.710556 2.466122 2.535849 4.239800 0.000000 6.703414 7.243130 5.992249 2.625784 2.645391 2.645306 3.413484 4.880644 6.170587 4.926160 1.233813 5.810254 3.686025 1.395870 3.632859 2.535847 4.229076 2.466701 4.713046 0.000000 4.967430 6.697642 4.236455 6.658595 7.169783 6.108643 2.625859 2.645402 2.645478 5.913487 4.751273 1.233816 3.707409 3.640683 1.396757 4.237323 2.536856 2.464893 4.810887 4.623413 0.000000 1.762570 1.762631 1.762761 6.517136 7.946890 5.351517 5.828915 7.470933 6.770170 2.369506 6.962324 5.148689 2.473425 4.849448 4.192469 3.828667 2.915142 5.117198 1.508420 5.984050 4.972557 0.000000 7.195748 7.248209 6.521610 1.762552 1.762539 1.762724 4.661708 6.382998 7.500709 4.704114 2.369898 7.115797 4.192557 2.471672 4.859109 2.912276 5.126580 3.823186 4.878013 1.508324 5.961017 6.289757 0.000000 6.343177 7.735454 5.118658 6.964745 6.859869 6.218949 1.762598 1.762534 1.762753 6.797532 4.327271 2.369744 4.705881 3.994855 2.472845 4.960936 3.815057 2.915632 5.811083 4.565158 1.508405 6.087421 5.973270 0.000000 4.800156 4.945832 4.733622 2.525795 4.340665 2.329662 4.954210 6.632576 7.293079 2.341807 4.036882 6.111319 2.078503 2.205043 3.876865 1.077699 3.390142 3.457910 2.502940 2.808518 5.218099 4.001932 2.594585 5.854335 0.000000 4.447149 5.557838 5.106075 2.946086 5.149998 3.848163 5.047276 5.954294 7.032169 3.327119 4.164173 5.381103 2.039684 2.047491 3.220309 1.099775 2.749048 2.725934 3.006447 3.094256 4.608176 4.293237 3.459005 5.469107 1.717015 0.000000 2.866644 5.111413 3.949907 5.491608 7.201694 5.646823 4.786131 5.140761 5.656854 4.113358 5.439710 3.308795 2.069537 3.290866 2.056942 2.806499 1.097781 2.786653 3.070213 4.682722 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1.09967 0.89714 1.79371 1.79366 1.80012 0.22767 0.22763 0.22692 0.81347 0.81288 0.89713 0.70461 0.68228 0.83358 0.74386 1.22397 0.97488 1.01037 1.09452 0.90482 1.80218 1.79257 1.79318 0.22667 0.22766 0.22777 0.92352 0.79942 0.80571 0.89070 0.67641 0.67479 0.74386 1.22398 0.97484 1.01032 1.09346 0.90315 1.80254 1.79888 1.78669 0.22645 0.22728 0.22838 0.93060 0.87814 0.72211 0.87113 0.83638 0.54126 0.74387 1.22396 0.97509 1.00998 1.09941 0.89681 1.78404 1.80320 1.80027 0.22874 0.22659 0.22690 0.68712 0.93734 0.89908 0.48571 0.89931 0.83703 0.74387 1.22396 0.97501 1.01011 1.09515 0.90649 1.79214 1.80273 1.79306 0.22747 0.22672 0.22781 0.79619 0.92963 0.80393 0.64460 0.91663 0.67180 0.74386 1.22397 0.97504 1.00988 1.09452 0.90104 1.80205 1.78894 1.79718 0.22659 0.22783 0.22753 0.92326 0.75468 0.85570 0.88249 0.57621 0.76608 0.74386 1.22397 0.97488 1.01040 1.09515 0.90116 1.79211 1.80123 1.79452 0.22792 0.22676 0.22757 0.79124 0.91175 0.82337 0.67741 0.85120 0.72209 0.74387 1.22396 0.97503 1.01013 1.09817 0.90092 1.80129 1.79039 1.79588 0.22679 0.22797 0.22747 0.91225 0.77050 0.84124 0.85652 0.63153 0.74511 1.13251 0.85914 0.97775 0.85036 1.28019 1.05015 1.05548 0.42325 0.20150 0.36209 1.13251 0.85913 0.97717 0.85277 1.11114 1.23110 1.04368 0.26939 0.35116 0.36152 1.13252 0.85914 0.97905 0.84910 1.10953 1.17496 1.09813 0.28888 0.30933 0.35377 1.15913 0.83111 0.81737 0.67050 0.97516 0.96207 1.15940 0.11167 0.07105 0.34433 1.15913 0.83110 0.81691 0.66617 0.97323 0.96643 1.16035 0.08463 0.06686 0.34598 1.15910 0.83114 0.81384 0.66245 0.93966 0.97150 1.19349 0.06370 0.08827 0.39680 1.17423 0.81416 0.73468 0.67179 0.74250 0.93260 0.97644 0.02494 0.13554 0.19868 1.17427 0.81418 0.73771 0.65495 0.86735 0.79836 0.97299 0.11182 0.04170 0.19688 1.17424 0.81414 0.73350 0.67154 0.90250 0.80573 0.94075 0.14719 0.09563 0.20893 1.17443 0.81417 0.78597 0.11509 0.86481 0.87452 0.78268 -0.01951 0.02902 0.13318 1.17443 0.81418 0.78545 0.11718 0.85197 0.88863 0.78167 0.06256 -0.06761 0.13475 1.17444 0.81412 0.78621 0.13458 0.85777 0.85304 0.80450 0.03884 0.08118 0.08900 1.17445 0.81365 0.69319 1.08804 0.89803 0.84616 0.81541 0.22211 0.24508 0.19201 1.17445 0.81364 0.69173 1.09942 0.82575 0.91910 0.81471 0.26961 0.19510 0.19506 1.17445 0.81368 0.69898 1.04848 0.87731 0.83492 0.84778 0.20080 0.24171 0.20198 0.50681 0.16583 0.51555 0.21387 0.51558 0.21102 0.51078 0.18891 0.50604 0.13792 0.51712 0.19942 0.4704 0.6106 -2.8524 2.9547 -212.8566 -217.9175 -193.3073 -0.5258 2.6943 -3.4533 -4.8294 -9.8904 14.7198 -0.5258 2.6943 -3.4533 31.4342 7.4441 -92.6061 -36.1171 -9.0739 -35.0836 0.2143 -1.7458 -18.5593 -10.4717 -8181.1005 -7681.0534 -1392.7433 32.3474 -3.8509 61.4065 -16.4727 -6.0610 72.7205 -2601.3379 -1550.8442 -1437.5295 67.8736 38.3331 10.9249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517.1915999999999 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008697 0.000000 3.069036 3.007202 0.000000 7.629780 7.457227 7.434662 0.000000 9.197657 8.643812 7.968772 3.008428 0.000000 6.722807 5.704208 5.475778 3.069759 3.006313 0.000000 7.451967 8.006289 5.493106 6.772260 5.781316 5.555250 0.000000 7.623996 9.205175 6.737896 7.622950 7.487426 7.469743 3.069239 0.000000 7.462980 8.689648 5.752102 9.224336 8.711668 8.044275 3.006936 3.008431 0.000000 3.754757 2.883671 3.779540 4.586917 6.125497 3.381905 6.737057 7.860662 8.202666 0.000000 7.853250 8.148371 6.668970 3.761710 2.885294 3.773022 3.412408 4.609383 6.153032 5.832267 0.000000 4.587497 6.148189 3.411324 7.865894 8.191290 6.725723 3.778289 3.756562 2.885924 5.859056 5.846628 0.000000 3.289437 4.115020 3.289253 4.636363 6.009665 3.948523 5.108415 5.665113 6.285346 2.318527 4.638385 3.925010 0.000000 5.670488 6.262243 5.072466 3.283775 4.115199 3.293104 3.979611 4.641569 6.030288 3.913094 2.318930 4.652312 2.419427 0.000000 4.642615 6.010099 3.942920 5.666319 6.272156 5.089292 3.290956 3.285421 4.115526 4.644957 3.913255 2.318790 2.422145 2.422279 0.000000 4.635510 5.233745 4.650661 3.245733 4.906601 3.343167 5.176033 5.678156 6.866863 2.745874 3.720522 4.911420 1.484577 1.475626 2.859952 0.000000 3.252754 4.907182 3.338638 5.681664 6.851178 5.145631 4.660672 4.622827 5.232996 3.719158 4.901299 2.743094 1.475211 2.858675 1.485223 2.470440 0.000000 5.691069 6.847923 5.135232 4.627568 5.234150 4.657029 3.344092 3.241778 4.905704 4.903587 2.745573 3.719459 2.859276 1.484989 1.475897 2.471495 2.472931 0.000000 2.828494 2.796521 2.829424 5.098753 6.484505 3.906957 6.007757 6.922265 7.144685 1.257251 5.612962 4.665718 1.393452 3.536815 3.644389 2.455289 2.595402 4.191408 0.000000 6.919191 7.104406 5.959045 2.829961 2.797129 2.827701 3.952372 5.115184 6.518841 4.644593 1.257354 5.634551 3.640343 1.393554 3.540357 2.596198 4.190762 2.455109 4.529080 0.000000 5.102999 6.502188 3.923974 6.929650 7.140807 6.006406 2.829252 2.827956 2.797430 5.639286 4.657880 1.257513 3.549417 3.653905 1.393502 4.200455 2.453919 2.595310 4.549167 4.548954 0.000000 1.886619 1.836087 1.867048 6.658033 7.850200 5.162697 6.530364 7.431824 7.102330 2.439296 6.834088 4.449395 2.550833 4.836169 4.240399 3.903989 3.101672 5.185570 1.566185 5.863346 4.754506 0.000000 7.427142 7.066964 6.498754 1.887089 1.835795 1.866774 5.228196 6.677266 7.901984 4.430307 2.439703 6.868260 4.239113 2.550427 4.843185 3.101182 5.186665 3.903693 4.739069 1.566247 5.892847 6.174291 0.000000 6.663317 7.877227 5.187453 7.447029 7.119539 6.558366 1.867018 1.887079 1.835778 6.873555 4.454489 2.439646 4.853515 4.257797 2.550457 5.200239 3.902838 3.100260 5.892005 4.768859 1.566032 6.196297 6.215935 0.000000 5.004819 5.023297 4.958860 2.653051 4.524992 2.655656 5.823830 6.661037 7.730190 2.224931 4.042366 5.788993 2.102073 2.152871 3.847927 1.095342 3.396546 3.436682 2.471689 2.796185 5.126170 4.035930 2.698066 6.088146 0.000000 4.803654 5.831521 5.405160 3.427835 5.522775 4.294902 5.863382 5.819621 7.347248 3.409631 4.253947 5.341630 2.117956 2.108494 3.255587 1.110365 2.739534 2.738429 3.120766 3.232471 4.643030 4.480686 3.774139 5.656698 1.796552 0.000000 3.436274 5.524634 4.291216 5.839745 7.351068 5.845023 5.407603 4.773381 5.808940 4.247567 5.349568 3.391609 2.107681 3.260272 2.118419 2.738778 1.110572 2.746935 3.229232 4.648259 3.106926 3.774825 5.659165 4.464196 3.719444 2.537961 0.000000 2.658897 4.526349 2.652121 6.659092 7.701496 5.779995 4.960129 4.997562 5.021800 4.041861 5.768583 2.220958 2.152742 3.844098 2.100878 3.435745 1.095313 3.397265 2.795932 5.108416 2.468730 2.698898 6.064697 4.033016 4.239503 3.759461 1.796798 0.000000 6.665182 7.692979 5.763641 4.998583 5.022126 4.959381 2.644319 2.665132 4.525741 5.770936 2.221708 4.041900 3.843230 2.100599 2.151865 3.396149 3.436614 1.095361 5.107295 2.468857 2.795660 6.059466 4.033385 2.698742 4.238309 3.720845 3.766659 4.237415 0.000000 5.858109 7.354369 5.841463 4.788637 5.822900 5.408844 4.283399 3.397774 5.502284 5.349004 3.408240 4.241283 3.262662 2.117526 2.109643 2.743248 2.746323 1.110488 4.650215 3.117598 3.220074 5.664116 4.474583 3.755050 3.761151 2.540631 2.551914 3.727347 1.797763 0.000000 0.1209178 0.1195933 0.0705358 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= 295 295 295 295 295 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 86418 LenC2= 14016 LenP2D= 39595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.20D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 291 291 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -4874.71616716418 -4872.54565712658 2.170510037600 -4874.11466907708 -1.569011950500 -4875.16704165213 -1.052372575057 -4875.12618879359 0.040852858539 -4875.17517158693 -0.048982793331 -4875.20930186006 -0.034130273132 -4875.20940260240 -0.000100742340 -4875.20949575958 -0.000093157178 -4875.20951081097 -0.000015051392 -4875.21011992918 -0.000609118213 -4875.21012075710 -0.000000827924 -4875.21012008828 0.000000668824 -4875.21012092975 -0.000000841475 -4875.21012102097 -0.000000091213 -4875.21012102264 -0.000000001675 -4875.21012102302 -0.000000000378 -4875.21012102302 0.000000000000 -4875.21012102309 -0.000000000069 -4875.21012102 19 4.862957574274e+03 -1.966155283772e+04 5.870313409835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539549. IVT= 338074 IEndB= 338074 NGot= 4160749568 MDV= 2774373920 LenX= 2774373920 LenY= 2774268503 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85082062e-01 2.40223983e-01 -1.12223445e+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 17 17 17 17 17 17 17 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.034898710 -0.017516525 -0.042156509 0.032144509 0.016095201 0.014471085 -0.001455762 -0.034230286 0.040174495 0.000587968 0.035591388 -0.042540552 -0.031320969 0.018534948 0.014087662 0.026024736 0.019871699 0.044026442 -0.023501175 0.022340072 0.051391399 -0.039213898 -0.019733776 -0.027035151 0.005298138 -0.029971040 0.025734320 -0.015876476 0.034422724 0.000327807 -0.021966037 -0.029278768 -0.003289793 0.033875224 -0.013614552 -0.009080209 0.006039244 -0.010273744 0.026288182 -0.005501838 0.008959955 0.026144462 -0.021660414 0.002484937 0.021568814 0.013316375 -0.012968442 -0.039959513 -0.017725107 -0.018827318 -0.030138696 0.007118609 0.019935309 -0.035445923 -0.026511193 -0.013007660 -0.006268287 0.023751614 -0.016309971 -0.003149011 0.014387331 0.022179859 -0.015222162 -0.010919737 0.016307601 0.000007482 -0.007374495 -0.018521059 0.001682238 0.015670176 0.009410877 -0.001699746 -0.001071265 0.003838181 0.011035625 -0.001058580 0.003108559 -0.012607138 0.006047656 0.001152760 -0.010601311 0.007019694 0.000962416 0.005567681 -0.002636031 -0.002495223 0.011098261 0.001612994 0.001551880 -0.014411953 0.051391399 0.021036427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4875.30711105450 -4875.30714561925 -0.000034564750 -4875.30714438049 0.000001238763 -4875.30714600179 -0.000001621298 -4875.30714613005 -0.000000128257 -4875.30714615927 -0.000000029228 -4875.30714616072 -0.000000001452 -4875.30714616094 -0.000000000218 -4875.30714616098 -0.000000000040 -4875.30714616 9 4.860537476701e+03 -1.938037679584e+04 5.731739582349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539549. IVT= 338074 IEndB= 338074 NGot= 4160749568 MDV= 2774373920 LenX= 2774373920 LenY= 2774268503 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.81423 0.79019 0.16763 0.84563 0.85883 0.77907 -0.03970 0.01802 0.11336 1.17452 0.81423 0.79024 0.16749 0.83797 0.86648 0.77889 0.05446 -0.07685 0.11546 1.17452 0.81423 0.79013 0.16761 0.87124 0.83206 0.78026 -0.04479 0.02352 0.11265 1.17490 0.81356 0.70794 1.08402 0.83823 0.77505 0.76035 0.19965 0.21703 0.19398 1.17490 0.81356 0.70796 1.08332 0.76423 0.85225 0.75727 0.22531 0.18966 0.19586 1.17490 0.81356 0.70789 1.08437 0.81827 0.79577 0.75961 0.19794 0.21791 0.19475 0.50070 0.17794 0.50988 0.21678 0.50979 0.21711 0.50069 0.17808 0.50072 0.17835 0.50978 0.21693 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O N N N C C C C C C C C C H H H H H H 0.098325 0.174909 0.137586 0.097534 0.175032 0.138765 0.138260 0.097564 0.175123 -0.213332 -0.213262 -0.213739 -0.095323 -0.096164 -0.095872 -0.411270 -0.409007 -0.408236 0.478202 0.477110 0.478552 -0.764701 -0.764326 -0.764973 0.321361 0.273335 0.273099 0.321227 0.320934 0.273290 0.00000 -1.31223631e-02 -3.15376504e-02 -1.62481164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0334 -0.0802 -4.1299 4.1308 -216.7555 -216.9411 -190.6108 0.0280 0.1479 0.4387 -8.6530 -8.8386 17.4917 0.0280 0.1479 0.4387 11.7837 -13.6884 -122.6927 -26.1326 1.3807 -40.7493 -3.0738 -2.6784 -39.4045 0.6015 -8273.7009 -8381.5315 -1568.5899 -3.2733 -11.4136 -4.4655 0.6034 -0.9277 46.9214 -2774.8367 -1576.6542 -1589.8325 72.1405 12.6707 -1.8089 0 -4875.3071462 5.482E-9 3.628E-5 -6.4333288,-6.5713024,13.0046312,0.0207836,0.1099889,0.3261784 C01 [X(C9H6Cl9N3O3)] -0.0131224 -0.0315377 -1.6248116 @ -0.000036368 -0.000008389 0.000022122 -0.000032653 -0.000046090 -0.000002288 -0.000008215 -0.000030761 0.000034979 0.000010586 -0.000059584 0.000010344 0.000041492 -0.000005289 -0.000028626 0.000026472 0.000026447 0.000002362 0.000011674 0.000002620 -0.000026968 -0.000019523 -0.000028646 -0.000017038 0.000000031 0.000031914 0.000002528 -0.000031673 0.000004597 -0.000048998 -0.000006593 -0.000015949 -0.000060597 -0.000023152 0.000030592 0.000028819 -0.000035554 -0.000025081 -0.000000696 0.000089152 -0.000085608 0.000041730 0.000031820 -0.000014067 0.000026729 -0.000057406 -0.000002814 0.000016249 0.000043900 0.000097131 0.000004786 -0.000028748 0.000055217 0.000010875 -0.000008556 -0.000075760 -0.000003186 0.000028018 0.000061853 -0.000025519 0.000003750 -0.000003280 -0.000022235 0.000045146 0.000133503 0.000016785 -0.000097533 -0.000004509 -0.000043858 0.000019412 0.000009825 0.000059766 0.000002048 0.000003272 -0.000015677 0.000011642 0.000008694 -0.000013219 0.000006613 -0.000022070 0.000021203 0.000012326 -0.000011979 0.000009751 0.000015641 0.000002181 -0.000004295 -0.000013750 -0.000027970 0.000004172 517.1915999999999 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000035505 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H6Cl9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 517.1915999999999 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28298.inp" -scrdir="/scratch/" chk=000035505-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 000035505 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 35 35 35 35 35 35 35 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000295 0.000071 0.032797 0.009588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.428735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3912.7926644139 324 708 324 129 129 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 30 30 30 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 0 517.1915999999999 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008696 0.000000 3.069036 3.007202 0.000000 7.629780 7.457226 7.434661 0.000000 9.197656 8.643812 7.968773 3.008428 0.000000 6.722807 5.704209 5.475778 3.069759 3.006313 0.000000 7.451967 8.006290 5.493106 6.772260 5.781317 5.555250 0.000000 7.623997 9.205175 6.737896 7.622949 7.487426 7.469743 3.069239 0.000000 7.462981 8.689648 5.752102 9.224335 8.711668 8.044275 3.006936 3.008431 0.000000 3.754757 2.883671 3.779540 4.586917 6.125496 3.381905 6.737057 7.860662 8.202666 0.000000 7.853251 8.148371 6.668971 3.761709 2.885294 3.773022 3.412408 4.609383 6.153032 5.832268 0.000000 4.587497 6.148189 3.411324 7.865893 8.191290 6.725722 3.778289 3.756562 2.885925 5.859055 5.846629 0.000000 3.289437 4.115020 3.289254 4.636362 6.009664 3.948523 5.108415 5.665113 6.285346 2.318527 4.638386 3.925010 0.000000 5.670489 6.262243 5.072466 3.283774 4.115199 3.293103 3.979611 4.641569 6.030288 3.913094 2.318930 4.652312 2.419428 0.000000 4.642616 6.010099 3.942920 5.666318 6.272156 5.089291 3.290956 3.285421 4.115526 4.644957 3.913255 2.318791 2.422146 2.422279 0.000000 4.635510 5.233745 4.650661 3.245733 4.906601 3.343167 5.176033 5.678156 6.866863 2.745874 3.720522 4.911420 1.484577 1.475626 2.859951 0.000000 3.252754 4.907182 3.338638 5.681664 6.851178 5.145630 4.660671 4.622826 5.232996 3.719158 4.901299 2.743093 1.475211 2.858676 1.485223 2.470440 0.000000 5.691070 6.847923 5.135233 4.627568 5.234149 4.657028 3.344092 3.241778 4.905703 4.903587 2.745573 3.719459 2.859276 1.484990 1.475897 2.471495 2.472931 0.000000 2.828494 2.796521 2.829424 5.098753 6.484505 3.906957 6.007757 6.922264 7.144685 1.257251 5.612962 4.665717 1.393451 3.536815 3.644389 2.455290 2.595402 4.191409 0.000000 6.919191 7.104407 5.959046 2.829961 2.797129 2.827701 3.952373 5.115183 6.518841 4.644593 1.257354 5.634551 3.640344 1.393553 3.540356 2.596198 4.190762 2.455108 4.529080 0.000000 5.103000 6.502188 3.923974 6.929650 7.140807 6.006406 2.829252 2.827956 2.797429 5.639286 4.657881 1.257513 3.549418 3.653906 1.393503 4.200455 2.453919 2.595311 4.549167 4.548954 0.000000 1.886618 1.836087 1.867047 6.658032 7.850200 5.162696 6.530364 7.431824 7.102330 2.439296 6.834088 4.449394 2.550833 4.836169 4.240399 3.903989 3.101672 5.185570 1.566184 5.863346 4.754506 0.000000 7.427142 7.066965 6.498754 1.887089 1.835795 1.866773 5.228196 6.677265 7.901984 4.430307 2.439703 6.868260 4.239113 2.550427 4.843185 3.101183 5.186665 3.903693 4.739069 1.566247 5.892847 6.174291 0.000000 6.663318 7.877228 5.187453 7.447029 7.119539 6.558365 1.867018 1.887078 1.835778 6.873555 4.454489 2.439646 4.853515 4.257797 2.550457 5.200238 3.902838 3.100260 5.892006 4.768858 1.566032 6.196297 6.215935 0.000000 5.004819 5.023298 4.958861 2.653051 4.524992 2.655656 5.823830 6.661037 7.730190 2.224931 4.042366 5.788993 2.102073 2.152871 3.847927 1.095342 3.396546 3.436682 2.471689 2.796185 5.126170 4.035930 2.698066 6.088146 0.000000 4.803655 5.831521 5.405161 3.427834 5.522774 4.294902 5.863382 5.819620 7.347248 3.409631 4.253946 5.341630 2.117957 2.108495 3.255587 1.110365 2.739534 2.738429 3.120766 3.232471 4.643030 4.480686 3.774139 5.656698 1.796552 0.000000 3.436275 5.524634 4.291217 5.839744 7.351068 5.845023 5.407603 4.773380 5.808940 4.247567 5.349568 3.391609 2.107681 3.260273 2.118418 2.738778 1.110572 2.746935 3.229232 4.648259 3.106926 3.774825 5.659165 4.464196 3.719444 2.537962 0.000000 2.658897 4.526349 2.652122 6.659092 7.701496 5.779995 4.960130 4.997562 5.021800 4.041861 5.768584 2.220958 2.152742 3.844099 2.100878 3.435745 1.095313 3.397265 2.795932 5.108417 2.468731 2.698898 6.064697 4.033016 4.239503 3.759461 1.796798 0.000000 6.665182 7.692979 5.763641 4.998582 5.022126 4.959381 2.644320 2.665131 4.525741 5.770936 2.221708 4.041900 3.843230 2.100599 2.151865 3.396149 3.436614 1.095360 5.107295 2.468857 2.795661 6.059466 4.033385 2.698742 4.238309 3.720844 3.766658 4.237415 0.000000 5.858109 7.354369 5.841464 4.788636 5.822899 5.408843 4.283400 3.397774 5.502284 5.349003 3.408240 4.241283 3.262662 2.117526 2.109643 2.743247 2.746323 1.110488 4.650215 3.117597 3.220074 5.664116 4.474582 3.755050 3.761150 2.540630 2.551913 3.727347 1.797763 0.000000 C9H6Cl9N3O3 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 0 517.1915999999999 AuxInfo=1/0/N:16,17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,13,14,15,10,11,12/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:4.3,5.3,6.3,22.1,23.1,24.1/rA:30ClClClClClClClClClO1O1O1NNNCCCC3C3C3CCCHHHHHH/rB:;;;;;;;;;;;;;;s13s14;s13s15;s14s15;s10s13;s11s14;s12s15;s1s2s3s19;s4s5s6s20;s7s8s9s21;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1209177 0.1195933 0.0705358 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= 86418 LenC2= 14016 LenP2D= 39595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.20D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 291 292 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -4874.77836797026 -4872.44209624031 2.336271729953 -4874.05617853913 -1.614082298820 -4875.26280483214 -1.206626293013 -4875.23368472843 0.029120103714 -4875.21420761055 0.019477117881 -4875.30495018629 -0.090742575741 -4875.30655342814 -0.001603241853 -4875.30660320075 -0.000049772614 -4875.30660831161 -0.000005110858 -4875.30714818345 -0.000539871842 -4875.30714746146 0.000000721997 -4875.30714792419 -0.000000462733 -4875.30715039457 -0.000002470380 -4875.30715044946 -0.000000054890 -4875.30715045277 -0.000000003311 -4875.30715045394 -0.000000001171 -4875.30715045418 -0.000000000238 -4875.30715045405 0.000000000129 -4875.30715045 19 4.860537480072e+03 -1.938037702692e+04 5.731739731981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337942 IEndB= 337942 NGot= 402653184 MDV= 402437183 LenX= 402437183 LenY= 402331766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652556 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.70D-14 1.08D-09 XBig12= 3.82D+02 3.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.70D-14 1.08D-09 XBig12= 2.74D+02 2.49D+00. 90 vectors produced by pass 2 Test12= 2.70D-14 1.08D-09 XBig12= 1.77D+00 1.16D-01. 90 vectors produced by pass 3 Test12= 2.70D-14 1.08D-09 XBig12= 3.92D-03 4.22D-03. 90 vectors produced by pass 4 Test12= 2.70D-14 1.08D-09 XBig12= 2.59D-06 1.03D-04. 41 vectors produced by pass 5 Test12= 2.70D-14 1.08D-09 XBig12= 4.84D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 2.70D-14 1.08D-09 XBig12= 1.18D-13 2.95D-08. 1 vectors produced by pass 7 Test12= 2.70D-14 1.08D-09 XBig12= 1.85D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.390 -0.230 232.705 -0.008 0.378 181.088 428.324 -0.574 427.849 0.312 1.586 376.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5139.500S Fri May 5 14:46:10 2017 -100.74834 -100.74828 -100.74826 -100.74750 -100.74749 -100.74745 -100.74230 -100.74220 -100.74217 -18.79523 -18.79519 -18.79518 -14.09478 -14.09476 -14.09474 -10.10664 -10.10657 -10.10656 -10.07027 -10.07023 -10.07022 -10.02157 -10.02149 -10.02148 -9.22692 -9.22686 -9.22684 -9.22606 -9.22604 -9.22600 -9.22093 -9.22083 -9.22079 -7.05342 -7.05336 -7.05334 -7.05275 -7.05274 -7.05270 -7.04817 -7.04806 -7.04803 -7.03871 -7.03865 -7.03864 -7.03860 -7.03853 -7.03851 -7.03775 -7.03773 -7.03769 -7.03756 -7.03755 -7.03750 -7.03244 -7.03233 -7.03230 -7.03191 -7.03181 -7.03178 -1.02247 -1.01446 -1.01441 -0.95899 -0.89675 -0.89667 -0.87782 -0.87510 -0.87505 -0.78796 -0.78788 -0.78786 -0.78489 -0.78414 -0.78408 -0.72002 -0.71997 -0.71700 -0.64884 -0.64874 -0.63053 -0.56187 -0.56151 -0.55895 -0.52508 -0.50082 -0.49895 -0.49882 -0.48048 -0.47625 -0.47589 -0.45869 -0.45866 -0.45463 -0.44248 -0.44244 -0.44065 -0.41878 -0.41871 -0.40562 -0.39498 -0.39493 -0.38665 -0.38657 -0.38568 -0.32883 -0.32852 -0.32847 -0.32736 -0.32733 -0.32627 -0.31649 -0.31426 -0.31418 -0.30240 -0.30234 -0.30207 -0.29916 -0.29721 -0.29716 -0.28772 -0.28765 -0.28761 -0.27593 -0.27005 -0.26968 -0.26141 -0.25908 -0.25895 -0.12028 -0.11916 -0.11901 -0.11337 -0.11299 -0.11295 -0.06990 -0.06873 -0.06867 -0.02377 -0.01800 -0.01775 0.03633 0.04170 0.04185 0.05424 0.05450 0.06400 0.09021 0.09238 0.09262 0.11234 0.13468 0.13514 0.13551 0.16802 0.16816 0.18286 0.18468 0.18863 0.18883 0.21950 0.23539 0.23540 0.24951 0.25000 0.26234 0.26311 0.27819 0.29869 0.29935 0.31091 0.32868 0.32929 0.33012 0.35021 0.35082 0.35501 0.36599 0.36637 0.36941 0.38949 0.38962 0.39441 0.42275 0.43460 0.43558 0.46324 0.46720 0.46742 0.49425 0.53015 0.53035 0.53522 0.55429 0.55973 0.56065 0.56656 0.57894 0.57970 0.58712 0.58798 0.58858 0.61039 0.61069 0.62754 0.63931 0.65474 0.65621 0.66316 0.66767 0.66783 0.66933 0.67888 0.67945 0.70284 0.70344 0.70367 0.71885 0.72013 0.72973 0.74121 0.74270 0.74960 0.77783 0.77950 0.78029 0.80254 0.80901 0.80993 0.82176 0.83041 0.83235 0.84810 0.85299 0.85404 0.86895 0.87616 0.87697 0.91066 0.91272 0.91468 0.94266 0.94292 0.95421 0.98210 0.98270 1.00425 1.05424 1.05821 1.08767 1.10553 1.10707 1.10870 1.20148 1.20303 1.21365 1.27122 1.27160 1.42930 1.52091 1.52160 1.64148 1.65529 1.65652 5.83637 5.83658 5.83729 5.83930 5.84062 5.84076 5.85406 5.85435 5.85467 5.85939 5.85952 5.86583 5.86711 5.86737 5.87538 5.87693 5.87996 5.88025 5.88645 5.88673 5.88707 5.89947 5.89977 5.90364 5.91579 5.91682 5.92802 8.56438 8.60597 8.60642 8.68872 8.69174 8.69240 8.70911 8.71289 8.71353 22.31497 22.32889 22.32957 22.45562 22.46785 22.46799 22.48379 22.54152 22.54174 31.41655 31.46062 31.46155 41.50155 41.50210 41.50306 217.43626 217.48464 217.48508 217.56729 217.57021 217.57094 217.59386 217.59786 217.59859 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O N N N C C C C C C C C C H H H H H H 0.098341 0.174898 0.137544 0.097515 0.175014 0.138776 0.138259 0.097564 0.175162 -0.213328 -0.213319 -0.213673 -0.095392 -0.096316 -0.095794 -0.410969 -0.409084 -0.408163 0.478175 0.477235 0.478353 -0.764655 -0.764360 -0.764994 0.321317 0.273278 0.273131 0.321288 0.320869 0.273328 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O N N N C C C C C C C C C 0.098341 0.174898 0.137544 0.097515 0.175014 0.138776 0.138259 0.097564 0.175162 -0.213328 -0.213319 -0.213673 -0.095392 -0.096316 -0.095794 0.183627 0.185335 0.186034 0.478175 0.477235 0.478353 -0.764655 -0.764360 -0.764994 0.00000 -8.03863257e-03 -1.17652029e-02 1.62514502e+00 2.33389862e+02 -2.29970451e-01 2.32705017e+02 -8.12261670e-03 3.77884931e-01 1.81087729e+02 -2.9434 0.0018 0.0023 0.0030 3.9461 7.3554 18.3322 19.3872 22.9424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3050 19.3798 22.9323 42.6799 48.1151 48.8051 70.8115 71.7439 77.8945 114.8379 120.1754 120.9397 146.3570 146.8287 165.2369 204.0901 205.2148 206.0215 230.6407 232.2426 255.0219 260.9852 261.3994 265.7197 268.7567 269.1950 292.0508 320.1044 322.9139 360.4991 362.4254 363.1827 386.3884 393.9229 394.2196 425.5207 479.7335 480.8810 554.2422 587.3496 588.4611 598.6442 637.1624 637.5387 713.4625 748.2455 748.7926 749.2972 760.9220 761.1300 769.3132 811.7247 812.6394 876.4647 942.5655 955.6686 957.2101 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