Gaussian 09 GINC-KIMIK2070 CBGUSER 000229481 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.04389999999984 0 1 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7751.inp" -scrdir="/scratch/" chk=000229481.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 000229481 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 6 5 7 7 8 6 10 18 8 9 19 20 21 11 22 23 12 13 14 24 25 15 26 16 27 28 29 30 17 31 17 32 33 1.7768 1.7581 1.4442 1.4417 1.4423 1.4325 1.5494 1.5069 1.1159 1.5354 1.522 1.1047 1.1053 1.1092 1.5312 1.1133 1.1136 1.4012 1.4025 1.5263 1.1086 1.1087 1.3978 1.0929 1.3971 1.0889 1.0966 1.0966 1.0962 1.3982 1.0886 1.3995 1.0885 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 3 3 3 6 6 10 1 1 1 2 2 5 3 3 3 4 4 9 4 4 4 6 6 20 7 7 7 11 11 22 5 5 12 9 9 9 14 14 24 10 10 15 10 10 16 11 11 11 28 28 29 12 12 17 13 13 17 15 15 16 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 6 10 18 10 18 18 2 5 8 5 8 8 4 9 19 9 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 13 13 14 24 25 24 25 25 15 26 26 16 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 114.6945 114.3531 106.806 106.3094 108.7271 112.6325 110.2216 111.8696 108.0676 109.3894 108.9636 110.0029 109.5944 110.7702 108.1761 105.2436 109.9944 105.2561 110.0241 117.6684 108.5216 110.3744 103.1372 112.0865 112.6641 109.6845 112.227 108.9368 108.9259 110.7818 110.8044 104.882 120.3646 119.3414 120.2917 111.2755 109.9711 109.9734 109.6127 109.6078 106.2742 119.7471 119.3679 120.8849 119.632 120.4203 119.9425 111.7079 111.7043 111.1526 107.3297 107.3552 107.3503 120.0876 119.8303 120.0814 120.1776 119.8471 119.9751 120.0622 120.0054 119.9322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 7 7 7 3 3 3 10 10 10 18 18 18 3 3 6 6 18 18 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 19 19 19 7 7 7 22 22 22 23 23 23 5 5 13 13 5 5 12 12 9 9 9 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 31 31 13 13 32 32 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 7 7 7 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 10 18 4 9 19 3 9 19 6 20 21 1 2 8 1 2 8 1 2 8 12 13 12 13 12 13 4 20 21 4 20 21 4 20 21 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 15 26 15 26 16 27 16 27 28 29 30 28 29 30 28 29 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -58.5569 -179.0355 60.3671 60.7564 172.8749 -59.4408 -59.5181 -171.6282 60.6604 57.4214 -65.7696 177.1232 173.8331 -67.6113 53.7049 -69.8233 48.7323 170.0485 55.885 174.4407 -64.2431 27.2416 -153.3038 -89.3983 90.0563 145.7903 -34.7551 -174.1312 -51.9775 72.3125 67.8076 -170.0387 -45.7487 -53.7492 68.4045 -167.3055 124.3019 1.2481 -112.6232 -121.5278 115.4184 1.5471 1.4115 -121.6423 124.4864 179.8855 58.2332 -58.4669 -58.1056 -179.7578 63.542 57.8743 -63.778 179.5219 179.9288 -0.1524 0.4794 -179.6018 -179.6773 -0.512 -0.2223 178.943 -60.0232 60.2107 -179.9105 61.8375 -177.9287 -58.0499 178.1167 -61.6494 58.2293 -0.3744 179.901 179.708 -0.0166 -0.1402 179.7125 -179.3095 0.5432 0.0141 -179.8038 179.7381 -0.0799 0.2447 -179.9372 -179.6079 0.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 9024 LenP2D= 28441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00353 0.00415 0.00599 0.00634 0.01228 0.01573 0.01970 0.02088 0.02101 0.02106 0.02109 0.02111 0.02115 0.02117 0.02135 0.03521 0.03615 0.03695 0.04451 0.04602 0.04868 0.04892 0.05510 0.05518 0.05570 0.05617 0.05805 0.06331 0.07315 0.08240 0.08486 0.08542 0.09933 0.10771 0.11151 0.12141 0.12171 0.12288 0.13244 0.15686 0.15832 0.15981 0.15998 0.16000 0.16002 0.16004 0.16012 0.16038 0.16878 0.18869 0.19877 0.20773 0.21824 0.21972 0.22015 0.22143 0.22650 0.23401 0.23625 0.25258 0.26723 0.29286 0.29628 0.29846 0.31934 0.32170 0.32291 0.32602 0.32678 0.32747 0.32766 0.33031 0.33188 0.33951 0.34064 0.34099 0.34511 0.34534 0.34944 0.34971 0.34982 0.35016 0.37022 0.37338 0.37968 0.41126 0.41725 0.41805 0.45454 0.45698 0.45868 0.46872 RFO step: Lambda=-4.62497743D-07. 1 2 0.00101874 0.00000086 0.00000064 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 R31 R32 R33 R34 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 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 3.57988 3.51494 2.79417 2.77513 2.77601 2.76529 2.95546 2.86397 2.10598 2.92067 2.87455 2.11388 2.10182 2.07685 2.92059 2.09047 2.08947 2.67708 2.67589 2.91630 2.08922 2.09674 2.66760 2.06574 2.66907 2.07143 2.09018 2.09074 2.08826 2.67280 2.07043 2.67162 2.07020 2.07088 1.96339 1.92388 1.87184 1.89186 1.90813 2.04163 1.82752 1.91918 1.89946 1.90844 1.85520 1.95406 1.91437 1.92943 1.93197 1.88386 1.89228 1.89403 1.88606 1.97612 1.93122 1.92967 1.86621 1.88415 1.93612 1.91695 1.97075 1.88113 1.88091 1.92658 1.92594 1.87521 2.10243 2.09439 2.08634 1.95403 1.90226 1.91160 1.92088 1.91057 1.86220 2.09529 2.07987 2.10794 2.10034 2.09244 2.09038 1.93693 1.94143 1.94112 1.87920 1.88081 1.88165 2.09993 2.08959 2.09366 2.09475 2.09170 2.09673 2.08961 2.09739 2.09617 -1.00857 3.05552 0.96355 1.09013 -3.12255 -0.97579 -1.05770 -3.12202 1.01200 1.00379 -1.08278 3.11416 2.97248 -1.20425 0.93583 -1.18270 0.92376 3.06383 0.94629 3.05275 -1.09036 0.56588 -2.56942 -1.55168 1.59621 2.65092 -0.48438 -3.03048 -0.91672 1.18437 1.20195 -2.96748 -0.86639 -0.96113 1.15263 -3.02946 3.07087 0.93827 -1.08068 -1.11775 3.03284 1.01389 0.97614 -1.15645 3.10778 3.13705 1.00783 -1.02350 -1.03925 3.11472 1.08338 1.03089 -1.09832 -3.12966 3.13799 -0.01700 -0.00988 3.11833 -3.13196 0.00271 0.01587 -3.13265 -1.04833 1.04349 3.14122 1.07020 -3.12117 -1.02345 3.11163 -1.07974 1.01799 -0.00219 3.14006 -3.13017 0.01207 -0.00977 3.13692 3.13874 0.00224 0.00835 -3.13882 -3.13390 0.00212 -0.00237 -3.13840 3.13411 -0.00192 -0.00009 0.00029 0.00004 0.00010 -0.00005 0.00010 0.00001 0.00010 0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00007 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00006 -0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00004 -0.00005 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00029 -0.00009 0.00018 -0.00017 -0.00003 0.00003 0.00001 0.00002 -0.00008 -0.00032 0.00000 0.00002 0.00001 -0.00006 0.00004 0.00000 0.00001 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-0.00035 -0.00048 -0.00071 -0.00056 -0.00008 -0.00031 -0.00016 0.00056 0.00033 0.00048 -0.00090 -0.00128 -0.00147 -0.00088 -0.00126 -0.00145 -0.00013 -0.00051 -0.00069 -0.00109 -0.00085 -0.00077 -0.00047 -0.00024 -0.00016 -0.00072 -0.00048 -0.00040 0.00043 0.00046 -0.00002 0.00001 -0.00046 -0.00046 -0.00001 -0.00001 0.00074 0.00069 0.00072 0.00037 0.00033 0.00036 0.00030 0.00025 0.00028 0.00005 0.00003 0.00002 0.00000 0.00002 0.00006 0.00002 0.00006 -0.00004 -0.00009 -0.00002 -0.00007 0.00000 0.00005 -0.00003 0.00002 3.57916 3.51658 2.79403 2.77571 2.77566 2.76545 2.95533 2.86421 2.10609 2.92035 2.87445 2.11391 2.10179 2.07688 2.92058 2.09038 2.08962 2.67710 2.67586 2.91630 2.08930 2.09670 2.66756 2.06573 2.66909 2.07143 2.09014 2.09077 2.08825 2.67284 2.07043 2.67159 2.07020 2.07089 1.96317 1.92445 1.87220 1.89162 1.90804 2.04176 1.82756 1.91899 1.89920 1.90899 1.85556 1.95370 1.91381 1.92974 1.93209 1.88381 1.89140 1.89386 1.88647 1.97668 1.93100 1.92945 1.86636 1.88443 1.93616 1.91691 1.97061 1.88163 1.88091 1.92667 1.92557 1.87515 2.10240 2.09444 2.08633 1.95408 1.90198 1.91189 1.92082 1.91064 1.86213 2.09531 2.07975 2.10805 2.10034 2.09250 2.09032 1.93678 1.94146 1.94123 1.87923 1.88085 1.88160 2.09993 2.08964 2.09362 2.09475 2.09167 2.09675 2.08960 2.09738 2.09619 -1.00817 3.05569 0.96414 1.08952 -3.12333 -0.97645 -1.05738 -3.12160 1.01159 1.00332 -1.08332 3.11370 2.97340 -1.20351 0.93581 -1.18172 0.92455 3.06387 0.94715 3.05343 -1.09044 0.56544 -2.56940 -1.55248 1.59586 2.65011 -0.48473 -3.03096 -0.91743 1.18381 1.20187 -2.96779 -0.86655 -0.96057 1.15296 -3.02898 3.06997 0.93699 -1.08214 -1.11863 3.03158 1.01244 0.97601 -1.15696 3.10709 3.13596 1.00698 -1.02427 -1.03972 3.11448 1.08323 1.03017 -1.09881 -3.13006 3.13841 -0.01654 -0.00990 3.11834 -3.13242 0.00225 0.01586 -3.13266 -1.04759 1.04418 -3.14125 1.07057 -3.12085 -1.02309 3.11193 -1.07949 1.01827 -0.00214 3.14009 -3.13016 0.01207 -0.00975 3.13697 3.13876 0.00229 0.00831 -3.13890 -3.13393 0.00205 -0.00237 -3.13835 3.13408 -0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000033 0.004782 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.802078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 6 5 7 7 8 6 10 18 8 9 19 20 21 11 22 23 12 13 14 24 25 15 26 16 27 28 29 30 17 31 17 32 33 1.8944 1.86 1.4786 1.4685 1.469 1.4633 1.564 1.5155 1.1144 1.5456 1.5211 1.1186 1.1122 1.099 1.5455 1.1062 1.1057 1.4166 1.416 1.5432 1.1056 1.1095 1.4116 1.0931 1.4124 1.0962 1.1061 1.1064 1.1051 1.4144 1.0956 1.4138 1.0955 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 3 3 3 6 6 10 1 1 1 2 2 5 3 3 3 4 4 9 4 4 4 6 6 20 7 7 7 11 11 22 5 5 12 9 9 9 14 14 24 10 10 15 10 10 16 11 11 11 28 28 29 12 12 17 13 13 17 15 15 16 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 6 10 18 10 18 18 2 5 8 5 8 8 4 9 19 9 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 13 13 14 24 25 24 25 25 15 26 26 16 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33 112.494 110.2302 107.2486 108.3955 109.328 116.977 104.709 109.9608 108.8309 109.3456 106.2952 111.9594 109.6855 110.5481 110.6937 107.9371 108.4194 108.5201 108.0631 113.2231 110.6508 110.5622 106.9258 107.954 110.9317 109.8329 112.9157 107.7807 107.7685 110.3847 110.3482 107.4416 120.4606 119.9997 119.5387 111.9579 108.9917 109.5269 110.0581 109.4678 106.696 120.0514 119.168 120.7761 120.3405 119.8882 119.7702 110.9779 111.2357 111.2181 107.6704 107.7625 107.8106 120.3174 119.7248 119.9578 120.0202 119.8455 120.1337 119.7256 120.1718 120.1018 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 7 7 7 3 3 3 10 10 10 18 18 18 3 3 6 6 18 18 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 19 19 19 7 7 7 22 22 22 23 23 23 5 5 13 13 5 5 12 12 9 9 9 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 31 31 13 13 32 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 7 7 7 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 10 18 4 9 19 3 9 19 6 20 21 1 2 8 1 2 8 1 2 8 12 13 12 13 12 13 4 20 21 4 20 21 4 20 21 11 22 23 11 22 23 11 22 23 14 24 25 14 24 25 14 24 25 15 26 15 26 16 27 16 27 28 29 30 28 29 30 28 29 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -57.7871 175.0683 55.2076 62.46 -178.9089 -55.9088 -60.602 -178.8788 57.9832 57.5131 -62.0389 178.428 170.3104 -68.9984 53.6189 -67.7639 52.9274 175.5447 54.2187 174.9099 -62.4728 32.4224 -147.2168 -88.9047 91.4561 151.8865 -27.7527 -173.6337 -52.5241 67.8594 68.8665 -170.0239 -49.6403 -55.0686 66.041 -173.5754 175.9477 53.7592 -61.9184 -64.0425 173.7689 58.0914 55.9286 -66.2599 178.0625 179.7396 57.7447 -58.6423 -59.5448 178.4602 62.0733 59.0657 -62.9293 -179.3162 179.7933 -0.9739 -0.5658 178.6669 -179.4482 0.1551 0.9092 -179.4875 -60.0647 59.7875 -180.0215 61.3177 -178.8301 -58.6391 178.2832 -61.8646 58.3264 -0.1256 179.912 -179.3458 0.6918 -0.5598 179.732 179.8364 0.1282 0.4783 -179.8409 -179.5594 0.1215 -0.136 -179.8171 179.5714 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 259.04389999999984 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861043 0.000000 3.983105 3.081739 0.000000 3.975374 3.089580 2.335802 0.000000 2.717605 2.712030 1.444210 2.840352 0.000000 1.776787 1.758118 2.404210 2.409770 1.549373 0.000000 4.450557 3.700089 1.441714 1.442279 2.429820 2.848023 0.000000 2.699523 2.694236 2.815993 1.432546 2.538732 1.535383 2.415851 0.000000 5.848874 4.524743 2.355609 2.356247 3.698802 4.140370 1.522004 3.684163 0.000000 3.244845 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0.90552 0.90850 0.19443 0.19228 0.19986 1.17437 0.81410 0.75438 0.51530 0.91442 0.82323 0.88726 -0.03617 0.21566 0.17890 1.17438 0.81412 0.75498 0.50990 0.93058 0.81641 0.87737 0.12462 0.14448 0.09166 1.17440 0.81413 0.75646 0.52210 0.93228 0.81617 0.86991 0.11250 0.17619 0.06414 0.51044 0.22840 0.52095 0.26400 0.51188 0.27100 0.50725 0.21964 0.50604 0.26667 0.50541 0.26124 0.51436 0.28175 0.51421 0.28176 0.51254 0.21367 0.51921 0.23827 0.51417 0.27023 0.51424 0.27012 0.51496 0.26450 0.51947 0.25037 0.51966 0.25084 0.51946 0.24939 -0.8995 -0.5870 2.0675 2.3299 -108.0691 -116.2284 -110.3689 -1.9645 -1.9296 6.1487 3.4863 -4.6729 1.1866 -1.9645 -1.9296 6.1487 18.4414 -67.2996 3.4550 -16.6024 -46.9624 9.9752 -2.7979 -27.0747 -5.6063 8.7747 -4412.4604 -2068.6486 -627.4388 -300.0545 80.7721 -291.7057 -51.9414 59.5208 -48.3415 -1113.2604 -856.7820 -443.1138 16.1412 -4.5149 -95.7022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.04389999999984 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053374 0.000000 4.132996 3.240803 0.000000 4.105434 3.230982 2.416445 0.000000 2.828004 2.842765 1.478611 2.922028 0.000000 1.894391 1.860026 2.450235 2.474934 1.563960 0.000000 4.534120 3.836812 1.468537 1.469000 2.450385 2.860465 0.000000 2.760524 2.790196 2.853158 1.463330 2.555686 1.545550 2.405401 0.000000 6.011006 4.823316 2.417939 2.427224 3.765322 4.245423 1.521147 3.737452 0.000000 3.388311 3.267402 2.428479 4.321525 1.515546 2.625510 3.760458 3.952504 4.838560 0.000000 6.894613 5.925426 3.818119 2.989414 5.001157 5.253430 2.556031 4.334526 1.545509 6.230679 0.000000 4.490087 3.394674 2.803386 4.837708 2.545700 3.468568 4.258245 4.763799 4.989994 1.416648 6.500551 0.000000 3.502884 4.300665 3.688150 5.447960 2.539294 3.483663 4.896751 4.826915 6.065064 1.416019 7.385744 2.447440 0.000000 8.354470 7.082415 4.976215 4.387630 6.303857 6.635925 3.923375 5.797843 2.560054 7.388466 1.543241 7.444869 8.596312 0.000000 5.430219 4.481337 4.181035 6.245234 3.841203 4.721907 5.646108 6.106380 6.300798 2.449997 7.830947 1.411632 2.821718 8.688782 0.000000 4.646612 5.199642 4.822298 6.730218 3.839841 4.733303 6.144789 6.156335 7.185248 2.453682 8.582841 2.828003 1.412408 9.696554 2.445851 0.000000 5.498081 5.277239 5.022588 7.071203 4.350553 5.245478 6.461618 6.703525 7.289134 2.835029 8.781266 2.451307 2.447781 9.740772 1.414385 1.413758 0.000000 2.868234 3.782370 2.125801 3.256974 1.114436 2.138466 2.668944 2.742928 4.063529 2.166103 5.103938 3.417387 2.666137 6.484865 4.583948 4.058952 4.843885 0.000000 4.531329 4.564783 2.108557 2.104350 2.658636 3.193877 1.118618 2.618962 2.215198 4.022345 2.831563 4.791886 4.911666 4.275431 6.131929 6.229591 6.752468 2.387125 0.000000 2.817930 3.763200 3.273547 2.126423 2.818924 2.164618 2.686469 1.112233 4.084555 4.257110 4.503833 5.291189 4.899219 6.037864 6.602086 6.293724 7.032229 2.541700 2.409037 0.000000 3.008743 2.893160 3.829075 2.070168 3.517347 2.193225 3.339563 1.099021 4.495692 4.792403 4.911896 5.515860 5.629398 6.312864 6.812808 6.904580 7.421473 3.767279 3.620751 1.809518 0.000000 6.514014 5.446276 2.581342 3.372742 3.974872 4.805313 2.136671 4.530570 1.106229 4.821166 2.191662 4.892463 5.976096 2.812261 6.089075 6.993562 7.045284 4.197705 2.566064 4.767020 5.401624 0.000000 6.220275 4.479471 2.648726 2.627730 4.034020 4.350317 2.136123 3.984005 1.105702 4.952013 2.190801 4.835433 6.294156 2.807683 6.105477 7.317304 7.239690 4.589225 3.101211 4.586288 4.591269 1.783134 0.000000 6.661011 5.657652 4.140158 2.627086 5.163327 5.079190 2.780376 3.946512 2.173241 6.495692 1.105566 6.816645 7.663039 2.184993 8.193332 8.911939 9.148039 5.309103 3.123920 4.190519 4.302254 3.095525 2.534608 0.000000 6.952829 6.461754 4.112610 3.384867 5.134392 5.489447 2.797351 4.512426 2.183125 6.412716 1.109545 6.870794 7.421501 2.180370 8.194337 8.664811 9.009859 4.993800 2.614680 4.404666 5.170399 2.539865 3.103270 1.777131 0.000000 4.885776 3.136783 2.472774 4.374728 2.740461 3.503055 3.836408 4.585819 4.327161 2.170562 5.850826 1.093143 3.433589 6.678840 2.183309 3.921025 3.446018 3.743553 4.579919 5.261921 5.290664 4.292230 3.989149 6.152967 6.365170 0.000000 3.147295 4.712860 4.050177 5.512361 2.744012 3.537163 5.022265 4.711030 6.321828 2.180271 7.499029 3.441512 1.096152 8.808656 3.917863 2.175751 3.439473 2.451723 4.816496 4.551756 5.505387 6.283875 6.696525 7.731983 7.396151 4.338655 0.000000 8.552448 6.899778 5.140942 4.537439 6.517444 6.749941 4.240944 5.998081 2.824837 7.516283 2.197089 7.396067 8.812767 1.106078 8.602789 9.849738 9.759270 6.873283 4.830967 6.423784 6.415554 3.176755 2.620433 2.547660 3.106813 6.517587 9.132778 0.000000 8.776749 7.569145 5.110406 5.012930 6.486598 7.058925 4.246553 6.382487 2.826711 7.434973 2.200571 7.435829 8.593278 1.106374 8.592692 9.615514 9.618322 6.624648 4.512494 6.562985 7.027096 2.627155 3.169638 3.111349 2.548308 6.708856 8.840542 1.786162 0.000000 9.053588 7.919738 5.927247 5.053107 7.181485 7.412810 4.746882 6.413100 3.524900 8.348802 2.199355 8.483220 9.521846 1.105060 9.751409 10.670187 10.776551 7.276250 4.960630 6.563446 6.834264 3.826970 3.823572 2.533682 2.524612 7.735960 9.657490 1.786150 1.786937 0.000000 6.362630 5.000526 4.822153 6.847949 4.718086 5.525939 6.261340 6.856046 6.713854 3.441043 8.257593 2.174126 3.917326 8.962969 1.095622 3.439189 2.179110 5.539494 6.861943 7.448009 7.511800 6.468450 6.373282 8.639372 8.721276 2.514279 5.013465 8.764314 8.834020 10.050869 0.000000 5.140679 6.110886 5.787206 7.618529 4.714039 5.541015 7.044338 6.932505 8.138830 3.444284 9.490953 3.923494 2.176024 10.640425 3.440365 1.095500 2.180335 4.753941 7.014148 6.954775 7.656790 7.927263 8.336404 9.820243 9.492745 5.016485 2.501862 10.847242 10.540274 11.589392 4.346877 0.000000 6.463648 6.227777 6.083266 8.149560 5.446410 6.307888 7.532215 7.782823 8.302342 3.930889 9.809249 3.444084 3.441247 10.713013 2.181607 2.180292 1.095861 5.918595 7.828047 8.115965 8.472951 8.009385 8.215857 10.199636 10.048574 4.352999 4.344692 10.701834 10.546012 11.764073 2.512271 2.513337 0.000000 0.5488216 0.2379004 0.1953086 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 49858 LenC2= 8957 LenP2D= 28063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1574.18182751002 -1574.25345003245 -0.071622522434 -1574.44928934191 -0.195839309459 -1574.46411050108 -0.014821159169 -1574.48090192944 -0.016791428366 -1574.48145015572 -0.000548226275 -1574.48152669193 -0.000076536213 -1574.48153309020 -0.000006398272 -1574.48184443706 -0.000311346858 -1574.48184467201 -0.000000234944 -1574.48184467142 0.000000000589 -1574.48184508706 -0.000000415645 -1574.48184509694 -0.000000009877 -1574.48184509758 -0.000000000639 -1574.48184509761 -0.000000000035 -1574.48184509765 -0.000000000033 -1574.48184510 16 1.569624149122e+03 -6.775131060312e+03 2.099516923225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53908773e-01 -2.30942701e-01 8.13420298e-01 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 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026241096 0.031815594 0.023441485 0.001777895 0.000162160 -0.050305522 0.002803345 -0.020044705 0.000033138 -0.023830403 0.005240199 -0.007498126 0.001702644 -0.004958311 0.001875081 -0.019177854 -0.006595332 0.023957802 0.001286518 -0.001959379 -0.021952510 -0.006084319 0.010344966 -0.003153288 -0.005688391 -0.005454849 -0.001569510 -0.002820711 0.002863113 0.011790637 -0.001724107 -0.001036530 0.002470460 -0.008018559 -0.003974310 -0.006335327 -0.000127744 0.001533069 0.003907874 -0.004754354 -0.003689732 0.001785600 -0.001291030 -0.004350318 -0.007178710 0.009262983 0.001727402 0.004840573 0.009739707 -0.003794298 -0.002300147 0.003002605 0.006147782 -0.002294443 -0.002617569 -0.001266871 0.006792609 0.005301211 0.000811855 0.004880104 0.008312485 -0.000072902 0.005575865 -0.001029906 0.002488258 0.006017273 0.001632606 0.000167568 0.006634224 0.000074225 0.000539190 -0.000353380 0.000526659 -0.000117026 -0.000236346 0.000262846 -0.000864230 0.001185374 -0.000711898 0.001722140 0.004081048 -0.002633187 0.004036070 -0.004218659 0.004219400 -0.004034188 -0.002599079 -0.004433953 -0.003084406 0.003286339 0.000217458 -0.002739421 -0.003887207 0.004157976 0.000573573 0.002610062 0.004422324 -0.002136132 -0.001283293 0.050305522 0.009415500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1574.50693423372 -1574.50701642426 -0.000082190541 -1574.50701621039 0.000000213872 -1574.50670795697 0.000308253416 -1574.50670871909 -0.000000762113 -1574.50670847451 0.000000244579 -1574.50670897693 -0.000000502428 -1574.50670897795 -0.000000001020 -1574.50670897903 -0.000000001075 -1574.50670897905 -0.000000000024 -1574.50670897907 -0.000000000021 -1574.50670898 11 1.568604672239e+03 -6.694715891557e+03 2.059892182006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74385 1.22399 0.97471 1.01105 1.08894 0.91863 1.79593 1.79305 1.79795 0.22800 0.22839 0.22790 0.83464 0.79625 0.86001 0.82148 0.77952 0.85468 0.74385 1.22399 0.97479 1.01062 1.09237 0.91395 1.80313 1.80250 1.78135 0.22712 0.22721 0.22942 0.93008 0.92149 0.64678 0.94496 0.94225 0.51748 1.13244 0.85922 0.94767 0.93929 0.96055 1.17000 1.26843 0.17098 0.39520 0.40798 1.13244 0.85927 0.95130 0.91076 1.16950 0.95752 1.27518 0.39046 0.14731 0.41304 1.17445 0.81388 0.73853 0.61028 0.83656 0.78643 0.92273 0.04279 0.01007 0.19515 1.17482 0.81362 0.72816 0.83548 0.85697 0.82969 0.71912 0.13362 0.16292 0.15627 1.17460 0.81393 0.76428 0.52692 0.76798 0.78016 0.92101 0.01316 0.02153 0.18649 1.17442 0.81407 0.74562 0.58204 0.79071 0.86069 0.93462 0.04756 0.15297 0.16227 1.17425 0.81415 0.72641 0.63386 0.86650 0.89196 0.92146 0.06093 0.14392 0.18308 1.17436 0.81393 0.75315 0.40906 0.88271 0.81953 0.89518 -0.16591 0.12115 -0.16003 1.17429 0.81432 0.72391 0.60831 0.84633 0.90879 0.90128 0.07083 0.14850 0.15459 1.17440 0.81398 0.75486 0.55864 0.94241 0.78366 0.88198 0.11522 0.18117 0.14754 1.17439 0.81402 0.75323 0.55443 0.91260 0.79762 0.90095 0.04857 0.23595 0.22122 1.17426 0.81438 0.72505 0.68601 0.89992 0.89091 0.91068 0.19202 0.18040 0.21643 1.17441 0.81413 0.75473 0.52569 0.90852 0.79719 0.90006 -0.03425 0.22773 0.16254 1.17441 0.81414 0.75496 0.52052 0.92386 0.79207 0.89000 0.10616 0.18330 0.07153 1.17443 0.81416 0.75645 0.53470 0.93049 0.78906 0.87970 0.11814 0.19860 0.03949 0.51076 0.24744 0.51495 0.29543 0.50826 0.27924 0.51032 0.20973 0.50957 0.27855 0.50861 0.26291 0.51215 0.25584 0.51404 0.30055 0.51258 0.21903 0.51593 0.24870 0.51055 0.27373 0.51091 0.28013 0.51107 0.26936 0.51595 0.25735 0.51605 0.25709 0.51586 0.25530 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 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021018 0.066645 -0.251753 -0.206765 -0.130875 -0.410669 0.029921 -0.264975 -0.416521 0.456876 -0.351145 -0.353854 -0.412985 -0.690063 -0.230738 -0.230952 -0.235223 0.241798 0.189623 0.212501 0.279949 0.211880 0.228481 0.232011 0.185412 0.268387 0.235369 0.215716 0.208959 0.219572 0.226698 0.226866 0.228837 0.00000 -2.68183222e-01 -4.53592378e-01 8.97572346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6817 -1.1529 2.2814 2.6455 -106.8020 -118.6713 -109.6255 -1.8945 -2.5241 4.9569 4.8976 -6.9717 2.0741 -1.8945 -2.5241 4.9569 32.5533 -72.0414 1.0563 -21.0182 -47.9444 7.0103 2.6542 -30.1067 -2.3695 9.7538 -4872.1272 -1941.3606 -686.4095 -316.5561 114.0786 -286.8934 -84.4388 107.0838 -69.7620 -1193.4744 -949.5692 -435.6610 15.5497 14.0444 -100.7103 0 -1574.506709 7.263E-9 7.233E-5 3.64123,-5.1832626,1.5420326,-1.4085155,-1.8765806,3.6853314 C01 [X(C13H16Cl2O2)] -0.2681832 -0.4535924 0.8975723 @ -0.000043431 -0.000052211 -0.000064939 0.000002927 0.000027405 -0.000297373 0.000142209 -0.000140048 0.000020298 0.000015426 -0.000149909 0.000024225 -0.000110726 0.000133926 -0.000035650 0.000008471 0.000030974 0.000438677 -0.000220848 0.000145645 -0.000025775 0.000091424 0.000132572 -0.000030861 0.000042020 -0.000044812 0.000029907 0.000053374 -0.000041272 -0.000042604 0.000005369 -0.000034742 -0.000001412 0.000013553 -0.000021339 -0.000007747 -0.000011729 -0.000007476 0.000007879 -0.000017636 0.000022939 0.000013501 -0.000025366 -0.000009877 -0.000002082 0.000014493 -0.000007320 -0.000003440 0.000019504 -0.000000302 0.000009253 0.000002214 -0.000007584 0.000014217 0.000094254 -0.000015664 0.000013297 -0.000022611 -0.000003578 -0.000025219 0.000003242 0.000014293 0.000003055 -0.000032857 0.000030428 -0.000017198 -0.000025545 -0.000006931 -0.000043925 0.000009873 0.000025024 -0.000002027 -0.000012627 -0.000000707 -0.000001941 -0.000007441 0.000001885 0.000006355 0.000008824 0.000007332 -0.000003451 0.000012146 0.000008173 0.000008201 -0.000009522 -0.000013424 0.000015527 -0.000006896 0.000001159 0.000004278 0.000003492 -0.000008979 -0.000004570 0.000002026 -0.000002209 0.000004293 0.000002395 -0.000013371 -0.000002748 259.04389999999984 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000229481 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.04389999999984 0 1 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8639.inp" -scrdir="/scratch/" chk=000229481-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 000229481 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000482 0.000087 0.061186 0.021646 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.218755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.7123133988 218 496 218 72 72 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 33 33 33 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 0 259.04389999999984 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053374 0.000000 4.132996 3.240803 0.000000 4.105434 3.230983 2.416444 0.000000 2.828003 2.842765 1.478612 2.922028 0.000000 1.894392 1.860026 2.450235 2.474934 1.563960 0.000000 4.534120 3.836813 1.468536 1.469001 2.450385 2.860465 0.000000 2.760524 2.790196 2.853158 1.463330 2.555686 1.545551 2.405401 0.000000 6.011006 4.823317 2.417939 2.427224 3.765322 4.245423 1.521148 3.737453 0.000000 3.388311 3.267402 2.428480 4.321525 1.515547 2.625510 3.760458 3.952505 4.838560 0.000000 6.894613 5.925427 3.818119 2.989414 5.001157 5.253430 2.556031 4.334526 1.545508 6.230680 0.000000 4.490088 3.394674 2.803387 4.837708 2.545700 3.468567 4.258246 4.763800 4.989994 1.416647 6.500551 0.000000 3.502884 4.300665 3.688151 5.447960 2.539294 3.483662 4.896751 4.826915 6.065064 1.416019 7.385745 2.447440 0.000000 8.354470 7.082415 4.976214 4.387630 6.303857 6.635925 3.923375 5.797843 2.560054 7.388466 1.543240 7.444869 8.596312 0.000000 5.430219 4.481338 4.181035 6.245234 3.841203 4.721907 5.646108 6.106381 6.300799 2.449997 7.830947 1.411632 2.821718 8.688782 0.000000 4.646612 5.199642 4.822298 6.730217 3.839841 4.733302 6.144789 6.156335 7.185248 2.453682 8.582841 2.828002 1.412408 9.696553 2.445850 0.000000 5.498082 5.277240 5.022588 7.071203 4.350554 5.245478 6.461619 6.703526 7.289134 2.835029 8.781266 2.451306 2.447781 9.740772 1.414384 1.413758 0.000000 2.868234 3.782370 2.125802 3.256974 1.114436 2.138465 2.668943 2.742928 4.063529 2.166103 5.103938 3.417387 2.666137 6.484865 4.583948 4.058953 4.843886 0.000000 4.531329 4.564784 2.108557 2.104351 2.658636 3.193878 1.118618 2.618962 2.215199 4.022345 2.831564 4.791887 4.911666 4.275431 6.131929 6.229591 6.752468 2.387124 0.000000 2.817929 3.763200 3.273547 2.126423 2.818923 2.164618 2.686470 1.112233 4.084555 4.257110 4.503834 5.291188 4.899219 6.037865 6.602086 6.293723 7.032229 2.541700 2.409038 0.000000 3.008743 2.893160 3.829074 2.070168 3.517346 2.193225 3.339563 1.099020 4.495692 4.792403 4.911896 5.515859 5.629398 6.312864 6.812808 6.904579 7.421473 3.767279 3.620751 1.809517 0.000000 6.514014 5.446276 2.581342 3.372741 3.974872 4.805313 2.136671 4.530570 1.106230 4.821166 2.191662 4.892463 5.976095 2.812261 6.089075 6.993562 7.045284 4.197705 2.566065 4.767020 5.401624 0.000000 6.220275 4.479472 2.648726 2.627729 4.034020 4.350317 2.136123 3.984005 1.105702 4.952013 2.190801 4.835433 6.294156 2.807683 6.105478 7.317304 7.239690 4.589225 3.101212 4.586288 4.591269 1.783134 0.000000 6.661011 5.657652 4.140157 2.627085 5.163326 5.079190 2.780376 3.946512 2.173241 6.495692 1.105565 6.816645 7.663039 2.184993 8.193332 8.911938 9.148039 5.309102 3.123920 4.190519 4.302254 3.095525 2.534608 0.000000 6.952828 6.461754 4.112609 3.384867 5.134391 5.489447 2.797350 4.512425 2.183124 6.412716 1.109544 6.870794 7.421501 2.180370 8.194337 8.664811 9.009859 4.993800 2.614680 4.404666 5.170398 2.539865 3.103270 1.777130 0.000000 4.885776 3.136783 2.472774 4.374728 2.740461 3.503055 3.836408 4.585819 4.327162 2.170562 5.850827 1.093143 3.433589 6.678840 2.183310 3.921025 3.446018 3.743553 4.579920 5.261921 5.290663 4.292230 3.989149 6.152967 6.365169 0.000000 3.147295 4.712860 4.050178 5.512361 2.744012 3.537162 5.022265 4.711030 6.321829 2.180271 7.499029 3.441512 1.096152 8.808656 3.917863 2.175751 3.439473 2.451724 4.816496 4.551756 5.505387 6.283875 6.696525 7.731983 7.396151 4.338655 0.000000 8.552448 6.899779 5.140942 4.537439 6.517444 6.749941 4.240944 5.998081 2.824837 7.516283 2.197089 7.396068 8.812767 1.106078 8.602789 9.849738 9.759271 6.873283 4.830968 6.423784 6.415554 3.176755 2.620433 2.547660 3.106813 6.517587 9.132778 0.000000 8.776748 7.569146 5.110405 5.012930 6.486598 7.058925 4.246553 6.382487 2.826711 7.434973 2.200571 7.435830 8.593278 1.106373 8.592692 9.615513 9.618322 6.624648 4.512494 6.562985 7.027095 2.627156 3.169639 3.111349 2.548308 6.708857 8.840542 1.786163 0.000000 9.053588 7.919739 5.927247 5.053108 7.181486 7.412811 4.746882 6.413101 3.524900 8.348802 2.199355 8.483220 9.521846 1.105060 9.751409 10.670187 10.776552 7.276251 4.960631 6.563447 6.834264 3.826971 3.823572 2.533682 2.524613 7.735961 9.657491 1.786151 1.786937 0.000000 6.362630 5.000526 4.822153 6.847949 4.718086 5.525938 6.261340 6.856046 6.713854 3.441042 8.257593 2.174126 3.917326 8.962969 1.095622 3.439189 2.179110 5.539494 6.861943 7.448008 7.511800 6.468450 6.373282 8.639371 8.721276 2.514279 5.013465 8.764314 8.834020 10.050870 0.000000 5.140680 6.110886 5.787207 7.618529 4.714040 5.541015 7.044338 6.932505 8.138831 3.444285 9.490953 3.923494 2.176024 10.640425 3.440364 1.095501 2.180335 4.753942 7.014148 6.954775 7.656790 7.927264 8.336404 9.820243 9.492745 5.016485 2.501863 10.847243 10.540274 11.589393 4.346877 0.000000 6.463649 6.227777 6.083266 8.149559 5.446410 6.307887 7.532215 7.782823 8.302342 3.930889 9.809249 3.444083 3.441247 10.713012 2.181606 2.180292 1.095861 5.918595 7.828046 8.115965 8.472950 8.009384 8.215857 10.199635 10.048573 4.352998 4.344692 10.701834 10.546012 11.764074 2.512271 2.513337 0.000000 C13H16Cl2O2 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 0 259.04389999999984 AuxInfo=1/0/N:14,11,17,15,16,9,12,13,8,10,7,5,6,1,2,4,3/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:33ClClOOCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s3s4;s4s6;s7;s5;s9;s10;s10;s11;s12;s13;s15s16;s5;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5488216 0.2379004 0.1953086 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= 10153 NPrTT= 49858 LenC2= 8957 LenP2D= 28063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1574.22522082728 -1574.26141099541 -0.036190168134 -1574.45399019955 -0.192579204136 -1574.48174048003 -0.027750280477 -1574.50575369899 -0.024013218969 -1574.50652295842 -0.000769259427 -1574.50666268018 -0.000139721760 -1574.50667556892 -0.000012888738 -1574.50675235261 -0.000076783690 -1574.50675247415 -0.000000121541 -1574.50675284877 -0.000000374616 -1574.50675321952 -0.000000370753 -1574.50675323719 -0.000000017669 -1574.50675323824 -0.000000001052 -1574.50675323833 -0.000000000089 -1574.50675323832 0.000000000015 -1574.50675324 16 1.568604649810e+03 -6.694715982702e+03 2.059892266255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.52D+02 7.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 7.24D+01 1.67D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.41D-01 6.14D-02. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.20D-04 9.71D-04. 67 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.20D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.66D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 8.16D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.214 6.642 146.083 8.298 -20.565 137.604 307.907 9.211 247.343 30.123 -62.485 277.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.500S Fri Jan 5 12:04:13 2018 -100.71135 -100.70511 -18.79007 -18.78999 -10.03406 -10.00970 -9.99033 -9.97808 -9.92205 -9.91056 -9.90874 -9.90836 -9.90663 -9.90510 -9.90135 -9.89686 -9.88465 -9.19009 -9.18397 -7.01594 -7.01020 -7.00220 -7.00201 -6.99592 -6.99552 -0.99571 -0.93356 -0.82935 -0.77997 -0.74900 -0.73614 -0.70698 -0.68314 -0.67631 -0.64413 -0.63230 -0.58049 -0.55188 -0.54386 -0.52905 -0.51827 -0.47556 -0.47108 -0.45814 -0.44583 -0.43436 -0.42065 -0.40766 -0.40439 -0.39473 -0.38497 -0.37828 -0.37387 -0.36603 -0.35276 -0.33681 -0.32490 -0.32318 -0.31373 -0.30619 -0.30192 -0.29697 -0.29588 -0.28816 -0.28332 -0.27687 -0.27290 -0.26238 -0.24366 -0.23386 -0.22633 -0.22516 -0.06450 -0.04762 -0.03880 -0.03377 0.04347 0.05529 0.07659 0.08821 0.09115 0.09603 0.10611 0.10877 0.12645 0.12985 0.13195 0.13474 0.13639 0.14286 0.15010 0.15449 0.16293 0.16806 0.17065 0.17427 0.18053 0.18931 0.19941 0.20645 0.21611 0.22117 0.23188 0.23810 0.24131 0.26671 0.27054 0.27412 0.27510 0.28018 0.28605 0.29906 0.30507 0.30774 0.31780 0.32150 0.33044 0.34157 0.34544 0.34937 0.35429 0.35903 0.36144 0.37632 0.38955 0.39377 0.39603 0.39791 0.41261 0.41795 0.43177 0.44095 0.45014 0.46365 0.47302 0.47908 0.48628 0.49921 0.51972 0.53162 0.54666 0.55855 0.58791 0.61953 0.62202 0.64083 0.64903 0.66208 0.68954 0.70166 0.73004 0.73772 0.75316 0.76455 0.78146 0.81070 0.82924 0.84275 0.86557 0.88769 0.89904 0.91051 0.91932 0.93601 0.93975 0.95067 0.97093 0.98350 1.00183 1.00986 1.02861 1.05078 1.06204 1.06695 1.07742 1.09284 1.10213 1.11248 1.12767 1.15066 1.16159 1.17470 1.20125 1.21761 1.23128 1.25736 1.29519 1.34553 1.39597 1.44309 1.49223 1.74133 1.82440 5.87393 5.89991 5.91690 5.92516 5.92676 5.94858 8.67231 8.80094 22.32555 22.43586 22.48014 22.53761 22.55411 22.56037 22.57811 22.62252 22.63261 22.65853 22.66661 22.68533 22.77746 41.51986 41.56092 217.55627 217.69348 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 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021094 0.066658 -0.251839 -0.206816 -0.130800 -0.410875 0.030057 -0.264817 -0.416698 0.456870 -0.351099 -0.353899 -0.413044 -0.690069 -0.230817 -0.230894 -0.235206 0.241799 0.189681 0.212498 0.279932 0.211904 0.228502 0.232002 0.185402 0.268366 0.235430 0.215719 0.208956 0.219573 0.226735 0.226855 0.228840 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 Cl Cl O O C C C C C C C C C C C C C 0.021094 0.066658 -0.251839 -0.206816 0.110999 -0.410875 0.219737 0.227614 0.023708 0.456870 0.066305 -0.085532 -0.177614 -0.045821 -0.004082 -0.004039 -0.006367 0.00000 3.75565865e-01 -2.36794978e-01 -9.41359064e-01 2.00214176e+02 6.64229425e+00 1.46083019e+02 8.29816986e+00 -2.05654585e+01 1.37604211e+02 -6.4273 -3.0841 -0.0011 0.0015 0.0019 14.8174 37.5344 45.3359 58.2668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5056 45.2702 58.2544 68.7360 81.9443 90.8259 133.9498 168.2737 191.0570 203.6746 220.2938 226.6053 242.0011 266.5787 290.4417 311.8457 343.3599 391.9266 405.0932 424.1529 495.4177 524.8353 552.3984 565.0278 587.9371 616.9844 661.6538 703.0209 737.3756 757.5307 791.4892 796.9890 840.8372 856.3268 893.9258 904.0404 909.2679 925.8139 944.4995 951.1496 979.9414 991.2693 998.0998 1005.4014 1028.8737 1047.1978 1057.8544 1083.8390 1086.1908 1114.0628 1122.9891 1165.6202 1173.8286 1190.1562 1211.4043 1224.9100 1242.4254 1268.5468 1284.7325 1290.1376 1299.5622 1327.4256 1337.9823 1346.7215 1352.5868 1379.9925 1388.9658 1392.5865 1440.0858 1444.1961 1455.9790 1476.0161 1477.8315 1486.1768 1488.0783 1595.9933 1617.1540 2887.9116 2931.6513 2958.5954 2974.7986 2976.2065 3006.6651 3037.9309 3065.8474 3076.4362 3080.8988 3122.0317 3124.5064 3132.9018 3146.0619 3161.5719 3178.7198 3.8407 5.9507 4.6248 2.3031 2.7255 4.1202 4.8519 9.7690 7.6359 5.1270 1.5268 2.6052 4.9606 4.9770 5.3336 4.9686 2.8265 3.6606 2.8302 4.7407 6.5616 4.0682 3.2397 6.6373 5.0256 6.3431 5.8135 1.8215 1.2740 1.9263 3.7956 2.4536 3.3611 1.2505 2.1495 1.5774 3.0847 2.0111 2.2386 6.8046 1.3936 6.1485 1.3405 5.3653 2.1997 2.7099 3.6950 1.8920 1.6541 2.3792 2.7703 2.2557 1.0538 1.1111 1.7375 1.3072 1.2349 1.2235 1.2125 1.1016 1.6549 1.1838 1.2941 1.3750 1.3307 1.9820 4.1607 1.2883 1.8610 1.1802 1.0839 1.0437 1.0448 2.3606 1.0870 6.1647 6.0988 1.0833 1.0819 1.0686 1.0438 1.0567 1.0602 1.0950 1.1014 1.0992 1.1022 1.0959 1.0851 1.0889 1.0938 1.0988 1.0967 0.0032 0.0072 0.0092 0.0064 0.0108 0.0200 0.0513 0.1630 0.1642 0.1253 0.0437 0.0788 0.1712 0.2084 0.2651 0.2847 0.1963 0.3313 0.2736 0.5025 0.9489 0.6602 0.5824 1.2485 1.0235 1.4226 1.4995 0.5304 0.4081 0.6513 1.4009 0.9183 1.4001 0.5403 1.0120 0.7596 1.5026 1.0156 1.1766 3.6270 0.7885 3.5596 0.7868 3.1954 1.3720 1.7509 2.4362 1.3095 1.1498 1.7398 2.0584 1.8057 0.8555 0.9273 1.5023 1.1556 1.1231 1.1600 1.1791 1.0803 1.6467 1.2290 1.3650 1.4693 1.4343 2.2239 4.7294 1.4720 2.2739 1.4503 1.3538 1.3397 1.3444 3.0720 1.4181 9.2518 9.3972 5.3232 5.4785 5.5109 5.4421 5.5147 5.6468 5.9544 6.0995 6.1296 6.1638 6.2935 6.2415 6.2968 6.3786 6.4711 6.5292 0.1446 0.4099 0.4074 0.6294 0.1480 0.4457 0.1010 2.6499 0.4012 0.1422 0.5039 0.9513 5.1011 0.3392 1.0996 4.1823 3.3787 4.2968 0.3463 4.4576 4.7808 17.2535 1.8821 8.2629 56.3396 3.2159 3.5548 48.0680 4.8471 62.9217 71.0557 54.6563 9.8400 0.2834 30.3323 18.8614 17.3282 16.9368 16.1042 58.6226 0.2821 0.2405 1.3272 97.6832 4.7262 12.7837 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