Gaussian 09 GINC-KIMIK2035 CBGUSER 000267743 EM64L-G09RevD.01 2-Mar-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 281.6136999999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12539.inp" -scrdir="/scratch/" chk=000267743.chk nprocshared=4 mem=7GB #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 000267743 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 20 19 10 18 18 5 13 27 18 29 13 20 14 31 32 19 20 10 11 12 21 22 15 23 16 24 14 19 17 25 17 26 28 30 1.7169 1.4696 1.3699 1.2104 1.4084 1.4405 1.0446 1.4393 1.0389 1.3599 1.3672 1.417 1.0161 1.0179 1.3584 1.3582 1.5007 1.402 1.4031 1.1067 1.1067 1.398 1.0887 1.3967 1.0944 1.4386 1.4127 1.3985 1.0886 1.3991 1.0891 1.0887 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 13 4 4 18 13 14 14 31 19 10 10 11 2 2 2 9 9 21 9 9 15 9 9 16 4 4 6 7 7 13 11 11 17 12 12 17 15 15 16 2 2 3 1 1 8 6 6 8 2 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 13 27 27 18 29 29 20 31 32 32 20 11 12 12 9 21 22 21 22 22 15 23 23 16 24 24 6 14 14 13 19 19 17 25 25 17 26 26 16 28 28 3 5 5 8 14 14 8 30 30 116.8248 118.3942 109.8321 111.9977 117.4335 111.676 114.7198 117.9217 114.6052 113.4483 109.947 117.1665 120.225 119.856 119.9188 109.4455 100.5255 109.0863 113.8716 112.8272 110.3177 119.902 120.2729 119.8245 119.9464 119.7424 120.3066 118.6539 119.1593 121.9305 120.4813 124.4157 114.8315 120.1296 119.8674 120.0029 120.1064 119.8405 120.053 119.9939 120.0096 119.9964 125.7818 107.9249 125.8654 116.6475 119.7265 123.626 124.5057 117.3838 118.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 10 10 13 13 27 27 5 5 27 27 4 4 29 29 20 20 13 13 31 31 32 32 20 20 19 19 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 24 24 4 4 6 6 7 7 13 13 11 11 25 25 12 12 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 18 18 5 5 5 5 13 13 13 13 18 18 18 18 13 13 20 20 14 14 14 14 19 19 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 17 9 21 22 3 5 18 29 18 29 6 14 6 14 2 3 2 3 4 14 8 30 13 19 13 19 1 14 6 30 2 21 22 2 21 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 7 19 7 19 1 8 1 8 16 28 16 28 15 28 15 28 -86.4835 153.3769 37.4005 -0.3083 -173.1383 71.949 -63.5582 -58.4118 166.081 6.2325 -179.4687 135.6022 -50.099 -160.6731 26.5044 -26.4774 160.7002 175.1028 0.9697 0.3111 179.7371 -179.9083 6.3937 -52.4902 133.8118 -179.5853 0.3311 -0.9559 179.6218 -97.857 13.7407 140.4853 82.2768 -166.1256 -39.381 -179.2365 1.048 0.6297 -179.0858 179.3712 -1.409 -0.4955 178.7243 -0.3082 179.8602 179.4086 -0.423 0.0389 179.9475 -179.1765 0.7322 10.1443 -175.5822 -175.7513 -1.4778 -5.2571 174.829 -179.274 0.8121 -0.1487 179.9878 179.6827 -0.1808 0.2837 -179.8528 -179.6248 0.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9448 LenP2D= 30084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.92D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00365 0.00882 0.01052 0.01157 0.01252 0.01488 0.01546 0.01743 0.01752 0.01833 0.01975 0.02069 0.02075 0.02089 0.02102 0.02105 0.02105 0.02112 0.02116 0.02119 0.02151 0.02201 0.02297 0.03209 0.04560 0.06912 0.07099 0.07280 0.11947 0.13980 0.14042 0.14878 0.15692 0.15869 0.15997 0.16000 0.16000 0.16002 0.16004 0.16059 0.20932 0.21978 0.21999 0.22138 0.22476 0.23231 0.23322 0.23690 0.24524 0.24716 0.24971 0.25042 0.25430 0.26028 0.26456 0.27636 0.30271 0.32928 0.33019 0.33275 0.33483 0.34397 0.34929 0.34961 0.34967 0.35038 0.37908 0.38562 0.38932 0.40006 0.40697 0.41109 0.41607 0.41705 0.41848 0.42619 0.43116 0.44735 0.45037 0.45321 0.45810 0.45920 0.48611 0.50150 0.50181 0.51826 0.52684 0.53060 0.96910 RFO step: Lambda=-2.73036337D-08. 1 2 0.00104932 0.00000043 0.00000031 0.00000023 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 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 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 3.48106 2.84956 2.63602 2.37059 2.64437 2.67136 1.93778 2.63968 1.92854 2.56162 2.57519 2.63074 1.92788 1.92561 2.53121 2.57365 2.85722 2.67888 2.68257 2.08085 2.08579 2.66994 2.07336 2.66788 2.07101 2.72261 2.67264 2.67244 2.07059 2.67440 2.07042 2.07101 2.06321 2.01626 2.07953 1.98334 2.02947 2.09255 2.04258 2.07807 2.04280 2.05098 2.08613 2.04799 2.03454 2.10108 2.10072 2.08138 1.94591 1.79665 1.87432 1.95529 1.95319 1.93098 2.10364 2.08687 2.09267 2.09867 2.08065 2.10379 2.08269 2.05460 2.14505 2.12497 2.17929 1.97840 2.09314 2.09468 2.09537 2.09776 2.09134 2.09408 2.09177 2.09522 2.09619 2.20744 1.89142 2.18251 2.05718 2.04598 2.18003 2.18176 2.05096 2.05040 -1.62073 2.56332 0.52474 -0.05003 -3.12934 1.29761 -1.44739 -1.19626 2.34192 0.11700 -3.06756 2.59435 -0.59021 -2.97027 0.23249 -0.23328 2.96949 -3.13165 0.05525 0.02144 -3.13346 3.06682 -0.03762 -0.54789 2.63085 -3.13508 0.00660 -0.05207 3.10282 -1.68600 0.31709 2.49748 1.45796 -2.82213 -0.64174 -3.14033 0.00308 -0.00108 -3.14086 -3.14049 -0.01209 0.00345 3.13185 -0.00070 3.13913 3.13908 -0.00429 -0.00406 3.13988 -3.13228 0.01166 -0.01362 3.09477 3.08335 -0.09145 0.02531 -3.11637 -3.08187 0.05963 0.00012 3.14077 -3.13970 0.00095 0.00226 -3.13840 3.14149 0.00084 -0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 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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 -0.00009 0.00000 -0.00009 -0.00008 -0.00009 0.00004 -0.00002 0.00007 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00008 0.00006 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00014 -0.00007 0.00001 -0.00001 0.00012 -0.00008 0.00000 -0.00001 0.00000 0.00001 0.00011 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00003 0.00001 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00006 -0.00001 0.00007 -0.00006 0.00003 0.00000 -0.00003 0.00019 0.00015 0.00020 0.00028 0.00020 0.00061 0.00051 0.00057 0.00047 0.00011 0.00007 0.00017 0.00013 0.00009 0.00001 0.00024 0.00016 -0.00010 -0.00006 -0.00017 -0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00006 0.00003 0.00018 0.00007 -0.00039 -0.00033 -0.00040 -0.00035 -0.00029 -0.00036 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00028 0.00027 0.00024 0.00023 -0.00014 -0.00023 -0.00013 -0.00022 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00008 -0.00003 -0.00001 0.00005 -0.00007 0.00000 0.00000 -0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00005 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00028 -0.00022 -0.00024 -0.00002 0.00008 -0.00018 -0.00034 -0.00039 -0.00055 -0.00013 0.00003 0.00009 0.00025 -0.00006 0.00004 0.00011 0.00021 0.00006 -0.00010 0.00011 0.00022 0.00011 0.00013 0.00021 0.00022 0.00011 0.00000 -0.00006 -0.00017 -0.00075 -0.00077 -0.00081 -0.00066 -0.00068 -0.00072 0.00011 0.00012 0.00002 0.00003 -0.00010 -0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00007 -0.00004 -0.00010 -0.00012 0.00006 0.00005 -0.00012 0.00000 -0.00010 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00018 -0.00003 -0.00010 -0.00003 -0.00017 0.00004 -0.00002 0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00013 0.00009 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 0.00008 0.00004 0.00002 0.00015 -0.00007 0.00001 0.00000 0.00014 -0.00006 -0.00002 -0.00005 0.00005 0.00001 0.00015 0.00000 -0.00002 -0.00009 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00012 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00002 0.00007 -0.00005 0.00004 0.00003 -0.00006 -0.00009 -0.00006 -0.00004 0.00026 0.00028 0.00043 0.00017 0.00018 -0.00008 -0.00001 0.00010 0.00026 0.00037 0.00003 0.00006 0.00035 0.00037 -0.00003 -0.00016 -0.00006 0.00016 0.00007 0.00010 0.00022 0.00025 0.00005 0.00003 0.00012 -0.00010 -0.00114 -0.00110 -0.00121 -0.00101 -0.00097 -0.00108 0.00015 0.00014 0.00002 0.00001 -0.00013 -0.00007 0.00000 0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00018 0.00016 0.00030 0.00028 -0.00025 -0.00024 -0.00023 -0.00021 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.48088 2.84953 2.63592 2.37056 2.64421 2.67140 1.93777 2.63971 1.92853 2.56168 2.57514 2.63074 1.92789 1.92561 2.53124 2.57367 2.85723 2.67888 2.68260 2.08084 2.08581 2.66998 2.07336 2.66788 2.07101 2.72248 2.67272 2.67243 2.07060 2.67443 2.07043 2.07102 2.06321 2.01628 2.07956 1.98342 2.02951 2.09257 2.04273 2.07800 2.04281 2.05098 2.08627 2.04793 2.03451 2.10103 2.10077 2.08139 1.94607 1.79665 1.87430 1.95520 1.95316 1.93096 2.10364 2.08690 2.09264 2.09866 2.08064 2.10381 2.08269 2.05463 2.14502 2.12502 2.17917 1.97847 2.09313 2.09467 2.09539 2.09777 2.09133 2.09408 2.09177 2.09523 2.09619 2.20750 1.89140 2.18248 2.05716 2.04605 2.17998 2.18179 2.05099 2.05033 -1.62082 2.56326 0.52470 -0.04977 -3.12905 1.29804 -1.44722 -1.19609 2.34184 0.11699 -3.06746 2.59461 -0.58984 -2.97024 0.23255 -0.23293 2.96986 -3.13168 0.05510 0.02138 -3.13329 3.06690 -0.03752 -0.54767 2.63110 -3.13503 0.00663 -0.05195 3.10272 -1.68715 0.31599 2.49627 1.45695 -2.82310 -0.64282 -3.14018 0.00322 -0.00106 -3.14085 -3.14062 -0.01216 0.00345 3.13191 -0.00072 3.13911 3.13906 -0.00429 -0.00407 3.13989 -3.13235 0.01161 -0.01344 3.09492 3.08365 -0.09117 0.02506 -3.11661 -3.08210 0.05942 0.00013 3.14079 -3.13970 0.00096 0.00226 -3.13840 3.14148 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004106 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.934601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 20 19 10 18 18 5 13 27 18 29 13 20 14 31 32 19 20 10 11 12 21 22 15 23 16 24 14 19 17 25 17 26 28 30 1.8421 1.5079 1.3949 1.2545 1.3993 1.4136 1.0254 1.3969 1.0205 1.3555 1.3627 1.3921 1.0202 1.019 1.3395 1.3619 1.512 1.4176 1.4196 1.1011 1.1038 1.4129 1.0972 1.4118 1.0959 1.4407 1.4143 1.4142 1.0957 1.4152 1.0956 1.0959 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 13 4 4 18 13 14 14 31 19 10 10 11 2 2 2 9 9 21 9 9 15 9 9 16 4 4 6 7 7 13 11 11 17 12 12 17 15 15 16 2 2 3 1 1 8 6 6 8 2 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 13 27 27 18 29 29 20 31 32 32 20 11 12 12 9 21 22 21 22 22 15 23 23 16 24 24 6 14 14 13 19 19 17 25 25 17 26 26 16 28 28 3 5 5 8 14 14 8 30 30 115.5232 119.1484 113.6369 116.2799 119.894 117.031 119.0647 117.0439 117.5126 119.5267 117.3413 116.5704 120.3829 120.3625 119.2545 111.4926 102.9403 107.3903 112.0298 111.9094 110.6368 120.5297 119.569 119.9012 120.2451 119.2124 120.5381 119.3293 117.7199 122.9022 121.7519 124.8641 113.3539 119.9278 120.0162 120.0559 120.1927 119.825 119.9822 119.8498 120.0474 120.1028 126.4769 108.3706 125.0488 117.8677 117.2258 124.9065 125.0054 117.5113 117.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 10 10 13 13 27 27 5 5 27 27 4 4 29 29 20 20 13 13 31 31 32 32 20 20 19 19 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 24 24 4 4 6 6 7 7 13 13 11 11 25 25 12 12 26 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 18 18 5 5 5 5 13 13 13 13 18 18 18 18 13 13 20 20 14 14 14 14 19 19 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 9 21 22 3 5 18 29 18 29 6 14 6 14 2 3 2 3 4 14 8 30 13 19 13 19 1 14 6 30 2 21 22 2 21 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 7 19 7 19 1 8 1 8 16 28 16 28 15 28 15 -92.8609 146.8675 30.0653 -2.8663 -179.2977 74.3476 -82.9295 -68.5409 134.182 6.7038 -175.7584 148.6454 -33.8168 -170.184 13.3209 -13.3658 170.1392 -179.4304 3.1657 1.2284 -179.5338 175.7161 -2.1552 -31.3918 150.7369 -179.6266 0.3784 -2.9836 177.7784 -96.6009 18.1677 143.0951 83.5351 -161.6963 -36.7689 -179.9274 0.1766 -0.0619 -179.9579 -179.9366 -0.6925 0.1979 179.4419 -0.0398 179.8587 179.8558 -0.2457 -0.2325 179.9022 -179.4665 0.6682 -0.7804 177.3172 176.6629 -5.2395 1.45 -178.5549 -176.5784 3.4166 0.0067 179.9531 -179.8918 0.0546 0.1292 -179.8171 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 281.6136999999998 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076373 0.000000 6.932709 2.297973 0.000000 5.192493 3.554632 2.855716 0.000000 6.431498 2.271942 2.361751 1.408432 0.000000 4.470285 3.841339 3.600403 2.408951 2.765902 0.000000 3.084101 6.282569 4.945905 2.867843 4.272495 3.729441 0.000000 2.623923 6.202129 5.569661 4.212485 5.029230 2.411996 3.751706 0.000000 8.888267 2.424889 3.319385 5.381331 4.396571 4.802795 7.688595 6.750009 0.000000 9.079093 1.469572 2.760520 4.828145 3.645798 4.923240 7.397256 7.142370 1.500687 0.000000 9.682563 3.333717 4.651681 6.396491 5.357840 5.498837 8.737633 7.340133 1.402038 2.517158 0.000000 8.189236 3.189908 3.098308 5.321947 4.652631 4.565725 7.212029 6.179531 1.403116 2.513417 2.428341 0.000000 4.005788 4.173577 3.418807 1.440517 2.447114 1.359879 2.478972 2.774592 5.513683 5.347582 6.418809 5.227312 0.000000 2.710825 5.578230 4.513230 2.482741 3.758865 2.447061 1.416965 2.442597 6.796893 6.697526 7.720570 6.330193 1.438578 0.000000 9.833793 4.541692 5.550524 7.229672 6.357242 5.938307 9.302816 7.412415 2.423698 3.800030 1.397990 2.798832 6.999220 8.183653 0.000000 8.368799 4.435878 4.334174 6.298828 5.774569 5.085937 7.888493 6.265575 2.424073 3.796911 2.799665 1.396717 5.925752 6.888168 2.422724 0.000000 9.213671 4.991994 5.422230 7.188658 6.538820 5.753597 8.917677 6.904155 2.798939 4.299578 2.423424 2.422539 6.780564 7.805697 1.398515 1.399092 0.000000 7.010182 1.369894 1.210399 2.433725 1.439265 3.152154 5.032726 5.422849 3.158970 2.419335 4.305032 3.364775 3.135758 4.453959 5.330865 4.605045 5.456390 0.000000 1.716875 6.403283 5.448195 3.730315 4.848245 2.754208 2.503219 1.358419 7.267378 7.433862 8.046197 6.680456 2.402500 1.412666 8.282244 6.963778 7.778829 5.404052 0.000000 3.883036 5.021224 4.736447 3.652503 4.132740 1.367171 4.175231 1.358212 5.544945 5.953664 6.065836 5.132991 2.336580 2.761033 6.209028 5.301082 5.850897 4.422846 2.318368 0.000000 9.976183 1.994676 3.732063 5.522405 4.210286 5.692256 8.231046 7.981902 2.195725 1.106742 2.674980 3.450129 6.143956 7.539129 4.064414 4.609956 4.854853 3.209450 8.301578 6.739183 0.000000 9.255233 2.109029 2.475762 4.956717 3.895362 5.392267 7.378898 7.543232 2.182986 1.106685 3.370764 2.740730 5.595779 6.851502 4.542383 4.097491 4.832600 2.560782 7.684141 6.465617 1.816645 0.000000 10.348380 3.466481 5.195646 6.752122 5.577632 6.008165 9.273911 7.980379 2.165646 2.729768 1.088720 3.417017 6.909344 8.276052 2.157225 3.888337 3.408408 4.660929 8.671361 6.656770 2.436445 3.678421 0.000000 7.715693 3.205936 2.348449 4.803684 4.294505 4.395927 6.526552 5.976839 2.165684 2.716092 3.418567 1.094440 4.791838 5.800139 3.893180 2.165961 3.416351 2.969446 6.271937 5.067656 3.785946 2.576461 4.319738 0.000000 10.602831 5.377895 6.579208 8.111437 7.206528 6.714092 10.206599 8.102923 3.409941 4.672965 2.157595 3.887441 7.850048 9.035316 1.088613 3.409303 2.159513 6.268488 9.061640 6.892072 4.749205 5.475177 2.481591 4.981774 0.000000 8.060831 5.218163 4.679552 6.587000 6.273285 5.325216 7.804952 6.143874 3.410592 4.668464 3.888723 2.156539 6.077550 6.848208 3.409971 1.089066 2.160942 5.144213 6.808048 5.376312 5.565273 4.810587 4.977380 2.490936 4.309221 0.000000 5.340378 3.963771 2.698486 1.044578 2.018190 3.191134 2.656274 4.740239 5.702000 5.071182 6.858193 5.511267 2.072073 2.714761 7.708975 6.540483 7.571671 2.677204 4.061746 4.348139 5.828003 4.968613 7.273380 4.810981 8.657105 6.732194 0.000000 9.563167 6.047008 6.386705 8.047847 7.491206 6.423773 9.577403 7.262980 3.887677 5.388304 3.409617 3.408584 7.502804 8.421470 2.159691 2.160068 1.088741 6.458629 8.232200 6.312659 5.923984 5.900313 4.306331 4.315079 2.487399 2.488811 8.440091 0.000000 6.665842 2.378231 3.204903 2.035679 1.038929 2.735232 4.789193 5.042051 4.512968 3.844836 5.235239 4.960613 2.754057 4.102812 6.222869 5.991837 6.556809 2.097966 5.037305 4.028842 4.229558 4.344104 5.319304 4.816815 6.959314 6.588246 2.889125 7.486316 0.000000 4.738625 5.202952 5.243768 4.521197 4.741282 2.114751 5.277725 2.114754 5.367167 5.992123 5.648807 5.011519 3.325920 3.863792 5.607097 4.963493 5.275108 4.866056 3.316304 1.102772 6.712630 6.631230 6.234366 5.172500 6.172607 5.098362 5.268048 5.630761 4.495151 0.000000 2.605983 7.274142 5.876473 3.878111 5.283260 4.501429 1.016085 4.004875 8.587074 8.363382 9.622229 8.028030 3.359274 2.058918 10.110831 8.609035 9.645678 6.021914 2.652016 4.706838 9.219268 8.331170 10.194514 7.331229 11.005492 8.432357 3.649750 10.237808 5.766239 5.794847 0.000000 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7.597366 6.303519 1.419553 2.543816 2.447768 0.000000 4.093498 4.288233 3.349262 1.413622 2.425589 1.355549 2.474819 2.761968 5.748739 5.441520 6.771184 5.451129 0.000000 2.788795 5.668875 4.398266 2.443107 3.725092 2.456625 1.392130 2.441820 7.058277 6.765673 8.125689 6.607137 1.440742 0.000000 10.624875 4.633050 5.832593 7.478537 6.443576 6.422620 9.820542 8.093875 2.457781 3.842829 1.412873 2.829123 7.434107 8.719078 0.000000 8.903383 4.545288 4.664652 6.555286 5.866864 5.293722 8.439938 6.545598 2.455035 3.840861 2.823493 1.411784 6.251310 7.320575 2.448499 0.000000 9.977751 5.100505 5.750876 7.468328 6.637108 6.134748 9.520284 7.466848 2.838552 4.350525 2.447423 2.450639 7.203384 8.355213 1.414196 1.415230 0.000000 7.050691 1.394921 1.254462 2.420289 1.396861 3.205984 5.033357 5.418929 3.291151 2.456069 4.449839 3.551649 3.151994 4.442010 5.519903 4.821398 5.675138 0.000000 1.842097 6.518776 5.247795 3.683461 4.808765 2.744666 2.487815 1.339461 7.524457 7.497245 8.519417 6.873661 2.385677 1.414298 8.898531 7.334226 8.353833 5.370035 0.000000 3.999640 5.249814 4.586378 3.619321 4.123758 1.362732 4.150259 1.361915 5.835544 6.123613 6.616842 5.221505 2.318262 2.758581 6.838840 5.495512 6.322563 4.453474 2.298023 0.000000 10.184683 2.056694 3.750962 5.577988 4.272976 5.977092 8.275225 8.235208 2.178884 1.101137 2.673096 3.449521 6.297290 7.650810 4.075300 4.619727 4.870996 3.247670 8.450580 7.060622 0.000000 9.100559 2.118254 2.401903 4.890452 3.862686 5.346927 7.286491 7.376305 2.179395 1.103753 3.394241 2.741572 5.514040 6.715817 4.581727 4.119069 4.871407 2.519326 7.487979 6.369597 1.813140 0.000000 10.979256 3.516201 5.358390 6.907646 5.632127 6.507668 9.573786 8.613622 2.179090 2.746152 1.097173 3.441707 7.263280 8.667800 2.178425 3.920664 3.441283 4.769750 9.173454 7.303178 2.434927 3.702007 0.000000 7.802644 3.304373 2.636909 4.969475 4.369797 4.343643 6.847881 5.828522 2.175949 2.740899 3.437772 1.095934 4.900187 5.941932 3.924998 2.183237 3.446863 3.149338 6.251600 4.891921 3.784348 2.562122 4.342492 0.000000 11.529069 5.466910 6.860099 8.374314 7.297780 7.279890 10.759417 8.934690 3.449139 4.719464 2.178452 3.924830 8.335659 9.637676 1.095711 3.442272 2.180068 6.456597 9.792127 7.658596 4.766585 5.522765 2.507949 5.020703 0.000000 8.556142 5.335029 5.029595 6.864499 6.375954 5.431477 8.425781 6.289959 3.446252 4.717555 3.919111 2.175339 6.382293 7.283189 3.441522 1.095618 2.180132 5.372676 7.126116 5.405320 5.580128 4.833703 5.016281 2.513581 4.348042 0.000000 5.300468 4.054856 2.892041 1.025430 2.039682 3.241443 2.560542 4.711988 6.025326 5.215155 7.186678 5.983475 2.081694 2.638918 8.146128 7.103614 8.110702 2.792854 3.992949 4.362669 5.916491 5.043296 7.509146 5.305425 9.083253 7.367369 0.000000 10.451460 6.161866 6.736571 8.357945 7.599460 6.824341 10.268719 7.905241 3.934484 5.446457 3.440908 3.443391 7.967487 9.046855 2.180160 2.181687 1.095933 6.691362 8.898834 6.824934 5.946970 5.947150 4.346905 4.353106 2.511727 2.512413 9.026680 0.000000 6.975579 2.385348 3.237825 2.073092 1.020541 3.029679 4.811576 5.350176 4.606594 3.888496 5.352837 5.078280 2.930092 4.253156 6.366796 6.133938 6.711336 2.092316 5.262253 4.356632 4.329940 4.335499 5.426402 4.923996 7.110473 6.737222 2.841049 7.652352 0.000000 4.839383 5.486950 5.111297 4.489983 4.744249 2.103237 5.241386 2.102158 5.680760 6.218800 6.278251 5.026022 3.301623 3.849983 6.295745 5.043151 5.712907 4.922191 3.281450 1.091803 7.132145 6.579028 7.009120 4.891501 7.038141 4.929253 5.299173 6.090806 4.852253 0.000000 2.612465 7.315189 5.796813 3.849069 5.245211 4.524043 1.020188 4.019760 8.866875 8.400419 10.020171 8.407317 3.376843 2.071460 10.684498 9.185344 10.302894 6.001917 2.684335 4.720324 9.245580 8.184766 10.530938 7.616771 11.632912 9.078742 3.528355 11.004339 5.825775 5.795614 0.000000 4.037162 6.152163 4.970096 2.610330 3.956028 4.056114 1.018988 4.499632 8.044584 7.374358 9.154942 7.850397 2.732817 2.091550 9.984280 8.799825 9.824137 4.920861 3.351563 4.720942 8.092548 7.233667 9.516235 7.144228 10.897131 8.901550 2.224428 10.635278 4.462115 5.792458 1.741849 0.000000 0.5885105 0.1408834 0.1212056 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= 224 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9319 LenP2D= 29597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.09D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1347.18272775532 -1347.10312705872 0.079600696604 -1347.41097234449 -0.307845285776 -1347.41638635674 -0.005414012251 -1347.49500161892 -0.078615262175 -1347.50039661350 -0.005394994584 -1347.50082990316 -0.000433289657 -1347.50090982136 -0.000079918204 -1347.50092841573 -0.000018594367 -1347.50098519106 -0.000056775330 -1347.50098491051 0.000000280547 -1347.50098545872 -0.000000548212 -1347.50098565219 -0.000000193463 -1347.50098569010 -0.000000037910 -1347.50098569190 -0.000000001799 -1347.50098569198 -0.000000000080 -1347.50098569198 -0.000000000002 -1347.50098569197 0.000000000005 -1347.50098569 18 1.342737676607e+03 -6.346677389188e+03 2.065316797342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02113678e-01 9.44944505e-01 -1.98378479e-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 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.041384363 -0.020499602 0.014994815 0.008671981 0.006982861 -0.017096332 0.007288680 -0.014340996 0.061659532 0.010534316 -0.011023482 0.024985422 -0.015640411 -0.011611972 -0.010856451 -0.001066468 0.003114853 -0.002999453 -0.002099316 -0.002876810 -0.015066828 -0.001406130 -0.000827888 -0.001537610 -0.003395578 0.011121326 0.001980740 -0.008727630 0.007908192 -0.001394299 -0.002504212 0.002658349 -0.004049426 0.006227410 0.001125376 0.010062098 -0.003914285 0.001337589 -0.007168480 -0.001416742 0.006718652 0.010900474 -0.006317044 -0.003290805 -0.008198028 0.004023172 -0.006089625 0.006371012 -0.003181452 -0.010233547 0.000003348 0.016304845 0.019927634 -0.058590530 -0.042600925 0.014445761 -0.015529380 -0.000230186 0.003208553 0.001035766 -0.004140267 -0.004309154 0.004928120 0.000143700 -0.001176153 -0.000901626 -0.001788669 0.004143777 -0.003052078 -0.000798774 0.000571623 0.000163100 -0.003208000 -0.001773635 -0.003343590 0.001439991 -0.002867455 0.003090820 0.003559029 0.000057382 -0.012344283 -0.001653492 -0.004674726 -0.000094246 -0.001095551 0.004722062 0.011121533 0.005062137 0.003423546 0.003758046 0.004554255 -0.007712402 0.006315064 -0.004008749 0.011840718 0.000852751 0.061659532 0.013165582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.52030686389 -1347.52032161973 -0.000014755846 -1347.52032159335 0.000000026379 -1347.52032168109 -0.000000087740 -1347.52032169557 -0.000000014472 -1347.52032169732 -0.000000001759 -1347.52032169742 -0.000000000096 -1347.52032169741 0.000000000009 -1347.52032170 8 1.342143151109e+03 -6.296016958955e+03 2.040465609877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711934 -18.806739 -18.757066 -14.076811 -14.069344 -14.038808 -14.018426 -14.015466 -10.054758 -10.002724 -10.002432 -9.987383 -9.970019 -9.961135 -9.918461 -9.910936 -9.910348 -9.909812 -9.907892 -9.905512 -9.190788 -7.016230 -7.002993 -7.002759 -1.018979 -0.958736 -0.933761 -0.921369 -0.870285 -0.842166 -0.786655 -0.778369 -0.769549 -0.711465 -0.699423 -0.676790 -0.640811 -0.616253 -0.600860 -0.570322 -0.549893 -0.537365 -0.533501 -0.516398 -0.501699 -0.487629 -0.481354 -0.462844 -0.455949 -0.425393 -0.422768 -0.416253 -0.411546 -0.399513 -0.396217 -0.380986 -0.377240 -0.369221 -0.366570 -0.336990 -0.330118 -0.323900 -0.313590 -0.313150 -0.298146 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74385 1.22400 0.97486 1.01007 1.09112 0.91797 1.78726 1.80042 1.79951 0.22864 0.22744 0.22801 0.72406 0.89373 0.87709 0.66883 0.92598 0.92112 1.13240 0.85931 0.95034 0.89252 0.96109 1.27297 1.18144 0.16345 0.47602 0.39002 1.13252 0.85919 0.97281 0.85398 1.28289 1.07130 1.03069 0.44498 0.39414 0.23775 1.15918 0.83113 0.82414 0.74606 0.94351 0.99003 1.14580 0.22052 0.17204 0.33598 1.15911 0.83124 0.82367 0.70947 0.86742 1.23012 1.00463 0.09259 0.45982 0.17818 1.15971 0.83035 0.88618 0.72667 1.09090 0.94465 0.90796 0.27798 -0.08124 0.28061 1.15906 0.83135 0.81508 0.76216 1.01751 0.97962 1.14931 0.27669 0.20598 0.45723 1.15971 0.83038 0.88737 0.71919 0.92137 1.14665 0.87613 -0.05928 0.25131 0.20855 1.17439 0.81405 0.75866 0.36442 0.85122 0.88840 0.85048 0.01570 -0.17497 -0.02365 1.17441 0.81407 0.74331 0.71859 0.74383 0.93467 0.91231 0.09282 0.14896 0.19902 1.17441 0.81406 0.75497 0.54460 0.84389 0.92430 0.83723 0.15631 0.15537 0.18897 1.17441 0.81403 0.75531 0.56556 0.85485 0.90677 0.84459 0.20614 0.01988 0.21389 1.17435 0.81414 0.77500 0.25090 0.88950 0.83959 0.83604 0.11085 -0.06230 0.19490 1.17429 0.81411 0.75897 0.28954 0.87066 0.88758 0.84160 0.02807 -0.12379 0.16586 1.17442 0.81416 0.75599 0.51968 0.85321 0.90479 0.84626 0.19411 -0.01847 0.18002 1.17442 0.81414 0.75637 0.52177 0.83880 0.92386 0.84095 0.10789 0.09650 0.15312 1.17443 0.81417 0.75724 0.53068 0.83901 0.92777 0.83114 0.12289 0.12860 0.10595 1.17454 0.81432 0.80656 0.12468 0.82511 0.77766 0.85877 0.06191 0.13817 0.07520 1.17435 0.81416 0.74354 0.61141 0.80704 0.89146 0.85023 0.01562 0.16771 0.20509 1.17441 0.81431 0.77950 0.47370 0.87630 0.88877 0.80750 0.17380 0.17321 0.20061 0.51525 0.26139 0.50802 0.24539 0.51595 0.25273 0.51152 0.21981 0.51597 0.25669 0.51560 0.25445 0.49090 0.18723 0.51576 0.25421 0.48601 0.17184 0.51389 0.23380 0.48575 0.19106 0.49283 0.19283 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 Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.043964 -0.279561 -0.280232 -0.368394 -0.356251 -0.023774 -0.653985 0.058620 0.481275 -0.481976 -0.394104 -0.355418 0.177024 0.293119 -0.224158 -0.227818 -0.231878 0.343082 -0.280609 -0.362114 0.223358 0.246595 0.231318 0.268670 0.227336 0.229946 0.321870 0.230029 0.342147 0.252319 0.323190 0.314338 0.00000 -1.44957882e-02 1.57997267e+00 -4.98036794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0368 4.0159 -1.2659 4.2108 -104.6240 -119.0230 -124.5646 19.4771 4.6914 -1.9186 11.4466 -2.9525 -8.4941 19.4771 4.6914 -1.9186 -27.7669 71.3124 -18.2671 -57.8240 93.6490 -19.7353 -18.2294 13.4737 -3.7286 2.3109 -8155.8232 -2040.7956 -495.6246 751.3441 122.2227 567.5205 27.8599 -194.4528 -4.1952 -1707.4307 -1515.5823 -409.7970 39.8329 -64.4308 128.0020 0 -1347.5203217 8.633E-9 1.839E-5 8.5102399,-2.1950951,-6.3151448,14.480711,3.4879346,-1.4264359 C01 [X(C12H12Cl1N5O2)] -0.0144958 1.5799727 -0.4980368 @ -0.000039914 0.000008168 -0.000014483 0.000023228 0.000004170 0.000018510 0.000006014 0.000002533 0.000020140 -0.000033444 0.000034051 -0.000001757 0.000043954 -0.000015133 0.000001398 -0.000008837 -0.000040686 -0.000003465 -0.000008092 -0.000020508 -0.000008845 0.000004431 -0.000021721 0.000007054 -0.000001501 0.000005678 0.000004813 0.000014412 -0.000002444 -0.000020326 0.000001723 0.000012551 0.000007052 0.000004979 -0.000015433 0.000003961 0.000057776 -0.000014589 0.000006473 -0.000056777 0.000051467 -0.000014384 -0.000004881 -0.000008292 0.000000784 0.000001803 0.000010694 0.000003585 -0.000006531 0.000002771 -0.000003501 -0.000035516 0.000004444 -0.000040272 0.000062818 -0.000033455 0.000029316 -0.000025282 0.000028518 0.000005367 0.000001764 -0.000003711 -0.000009467 -0.000002446 0.000004537 0.000000860 -0.000000567 0.000000761 -0.000006261 -0.000000238 0.000006015 -0.000001337 -0.000001453 0.000001934 -0.000000682 -0.000000701 0.000002196 0.000004275 0.000002871 -0.000000360 -0.000003899 -0.000001835 0.000000248 0.000003577 -0.000006404 0.000000629 0.000003024 0.000005443 -0.000006623 0.000000353 0.000004712 -0.000002514 -0.000000477 -0.000001508 0.000004102 0.000008617 281.6136999999998 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267743 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6136999999998 0 1 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13341.inp" -scrdir="/scratch/" chk=000267743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267743 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000048 0.089354 0.030373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.025862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.8878990236 232 540 232 76 76 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 32 32 32 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 0 281.6136999999998 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.271624 0.000000 6.785730 2.366448 0.000000 5.229631 3.579110 2.832703 0.000000 6.482220 2.263895 2.353191 1.399342 0.000000 4.586600 4.051674 3.523611 2.390208 2.763061 0.000000 3.093026 6.326625 4.924487 2.831740 4.229453 3.721945 0.000000 2.737549 6.388617 5.366265 4.175429 5.011344 2.416850 3.725597 0.000000 9.256044 2.496108 3.515571 5.521950 4.443811 5.066942 7.966037 7.034557 0.000000 9.213737 1.507923 2.813157 4.859923 3.659419 5.089058 7.455610 7.262908 1.511974 0.000000 10.291837 3.405145 4.865843 6.580870 5.421524 5.938018 9.103143 7.895858 1.417603 2.542401 0.000000 8.507112 3.289579 3.383785 5.513848 4.726366 4.699201 7.597365 6.303518 1.419553 2.543815 2.447769 0.000000 4.093498 4.288233 3.349261 1.413623 2.425589 1.355549 2.474819 2.761967 5.748739 5.441520 6.771185 5.451129 0.000000 2.788795 5.668876 4.398267 2.443107 3.725093 2.456626 1.392130 2.441819 7.058278 6.765673 8.125689 6.607137 1.440742 0.000000 10.624875 4.633050 5.832593 7.478537 6.443576 6.422620 9.820542 8.093876 2.457781 3.842829 1.412873 2.829124 7.434107 8.719078 0.000000 8.903383 4.545288 4.664652 6.555286 5.866863 5.293722 8.439938 6.545598 2.455035 3.840861 2.823493 1.411784 6.251310 7.320575 2.448499 0.000000 9.977751 5.100506 5.750876 7.468328 6.637108 6.134748 9.520284 7.466848 2.838552 4.350525 2.447423 2.450640 7.203384 8.355213 1.414196 1.415230 0.000000 7.050691 1.394921 1.254462 2.420289 1.396861 3.205985 5.033357 5.418929 3.291151 2.456068 4.449839 3.551649 3.151995 4.442011 5.519903 4.821398 5.675138 0.000000 1.842097 6.518776 5.247794 3.683461 4.808765 2.744667 2.487815 1.339460 7.524457 7.497244 8.519417 6.873661 2.385677 1.414298 8.898531 7.334226 8.353833 5.370036 0.000000 3.999639 5.249814 4.586378 3.619321 4.123758 1.362732 4.150258 1.361914 5.835544 6.123613 6.616843 5.221505 2.318261 2.758581 6.838841 5.495512 6.322564 4.453474 2.298022 0.000000 10.184683 2.056694 3.750962 5.577989 4.272976 5.977092 8.275224 8.235208 2.178883 1.101137 2.673096 3.449520 6.297289 7.650810 4.075300 4.619726 4.870996 3.247669 8.450580 7.060622 0.000000 9.100559 2.118254 2.401903 4.890452 3.862686 5.346927 7.286491 7.376305 2.179395 1.103753 3.394240 2.741572 5.514040 6.715818 4.581726 4.119068 4.871407 2.519326 7.487979 6.369597 1.813140 0.000000 10.979256 3.516201 5.358390 6.907646 5.632127 6.507668 9.573786 8.613622 2.179090 2.746151 1.097172 3.441707 7.263279 8.667800 2.178424 3.920663 3.441282 4.769750 9.173454 7.303178 2.434927 3.702007 0.000000 7.802644 3.304373 2.636909 4.969475 4.369796 4.343643 6.847880 5.828521 2.175949 2.740899 3.437772 1.095934 4.900186 5.941932 3.924999 2.183237 3.446864 3.149338 6.251600 4.891921 3.784347 2.562122 4.342492 0.000000 11.529068 5.466909 6.860098 8.374314 7.297779 7.279889 10.759416 8.934689 3.449138 4.719464 2.178451 3.924830 8.335659 9.637675 1.095710 3.442271 2.180067 6.456596 9.792126 7.658596 4.766585 5.522764 2.507948 5.020703 0.000000 8.556142 5.335029 5.029594 6.864499 6.375953 5.431477 8.425780 6.289958 3.446252 4.717555 3.919111 2.175339 6.382292 7.283189 3.441522 1.095619 2.180132 5.372676 7.126115 5.405320 5.580128 4.833703 5.016281 2.513581 4.348041 0.000000 5.300467 4.054856 2.892041 1.025430 2.039682 3.241443 2.560542 4.711988 6.025326 5.215155 7.186678 5.983475 2.081694 2.638918 8.146128 7.103615 8.110702 2.792854 3.992949 4.362668 5.916491 5.043296 7.509146 5.305425 9.083253 7.367369 0.000000 10.451460 6.161866 6.736570 8.357945 7.599459 6.824340 10.268718 7.905240 3.934484 5.446457 3.440908 3.443390 7.967486 9.046855 2.180161 2.181686 1.095932 6.691362 8.898833 6.824934 5.946970 5.947149 4.346904 4.353105 2.511727 2.512412 9.026680 0.000000 6.975579 2.385348 3.237824 2.073092 1.020540 3.029679 4.811576 5.350176 4.606594 3.888496 5.352837 5.078279 2.930092 4.253156 6.366796 6.133938 6.711336 2.092315 5.262253 4.356632 4.329940 4.335499 5.426402 4.923995 7.110472 6.737222 2.841049 7.652351 0.000000 4.839383 5.486950 5.111296 4.489984 4.744249 2.103237 5.241386 2.102159 5.680759 6.218799 6.278251 5.026021 3.301623 3.849984 6.295745 5.043151 5.712906 4.922192 3.281450 1.091804 7.132145 6.579028 7.009119 4.891501 7.038140 4.929252 5.299173 6.090806 4.852253 0.000000 2.612465 7.315190 5.796813 3.849068 5.245211 4.524043 1.020188 4.019760 8.866875 8.400419 10.020172 8.407316 3.376843 2.071460 10.684498 9.185345 10.302894 6.001917 2.684336 4.720324 9.245580 8.184766 10.530939 7.616770 11.632912 9.078742 3.528355 11.004339 5.825775 5.795615 0.000000 4.037162 6.152163 4.970095 2.610330 3.956029 4.056114 1.018988 4.499631 8.044584 7.374358 9.154942 7.850396 2.732817 2.091549 9.984279 8.799825 9.824137 4.920861 3.351563 4.720941 8.092547 7.233667 9.516234 7.144227 10.897130 8.901549 2.224427 10.635277 4.462115 5.792457 1.741849 0.000000 C12H12ClN5O2 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 0 281.6136999999998 AuxInfo=1/0/N:17,15,16,11,12,10,20,9,14,19,13,18,1,7,8,6,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,19.1/rA:32ClOO1NNN2NN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;;;;s2s9;s9;s9;s4s6;s7s13;s11;s12;s15s16;s2s3s5;s1s8s14;s6s8;s10;s10;s11;s12;s15;s16;s4;s17;s5;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5885105 0.1408834 0.1212056 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= 11026 NPrTT= 56400 LenC2= 9319 LenP2D= 29597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.09D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1347.20999815570 -1347.04614398928 0.163854166422 -1347.42575257611 -0.379608586829 -1347.42678992448 -0.001037348370 -1347.49385405555 -0.067064131073 -1347.51885827219 -0.025004216639 -1347.52001047543 -0.001152203239 -1347.52014401649 -0.000133541058 -1347.52017994735 -0.000035930866 -1347.52030292731 -0.000122979956 -1347.52030172924 0.000001198071 -1347.52030350499 -0.000001775755 -1347.52030355912 -0.000000054127 -1347.52030364599 -0.000000086871 -1347.52030365008 -0.000000004093 -1347.52030365031 -0.000000000231 -1347.52030365035 -0.000000000036 -1347.52030365037 -0.000000000015 -1347.52030365 18 1.342143243992e+03 -6.296017162960e+03 2.040465716294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604138. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 4.60D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 1.52D+02 3.06D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.15D+00 1.57D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.40D-03 4.33D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 3.40D-07 5.37D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 3.29D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 3.32D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.742 4.063 193.985 -39.185 -1.574 114.223 380.332 7.488 413.229 -111.471 0.727 229.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2296.200S Fri Mar 2 06:22:16 2018 -100.71193 -18.80675 -18.75704 -14.07681 -14.06934 -14.03880 -14.01843 -14.01546 -10.05474 -10.00272 -10.00243 -9.98738 -9.97002 -9.96114 -9.91847 -9.91094 -9.91035 -9.90982 -9.90790 -9.90552 -9.19079 -7.01623 -7.00299 -7.00276 -1.01898 -0.95874 -0.93376 -0.92137 -0.87028 -0.84216 -0.78666 -0.77837 -0.76955 -0.71146 -0.69942 -0.67679 -0.64081 -0.61625 -0.60086 -0.57032 -0.54990 -0.53736 -0.53350 -0.51640 -0.50170 -0.48763 -0.48135 -0.46285 -0.45595 -0.42539 -0.42277 -0.41625 -0.41155 -0.39951 -0.39621 -0.38098 -0.37724 -0.36922 -0.36657 -0.33699 -0.33012 -0.32390 -0.31359 -0.31315 -0.29815 -0.28352 -0.28296 -0.26352 -0.25636 -0.25509 -0.24378 -0.23753 -0.22883 -0.22651 -0.21848 -0.19855 -0.06708 -0.05998 -0.05142 -0.04017 -0.03002 -0.01706 0.02162 0.04489 0.06862 0.07661 0.07706 0.09265 0.09829 0.10068 0.10865 0.12216 0.12885 0.13608 0.13891 0.14921 0.15402 0.15691 0.16222 0.17736 0.18202 0.18733 0.20622 0.21748 0.22056 0.22419 0.23078 0.24208 0.24935 0.26085 0.26554 0.27060 0.27628 0.27890 0.28098 0.29004 0.30523 0.30688 0.31575 0.32028 0.33148 0.34160 0.34429 0.35652 0.35886 0.36467 0.36877 0.38028 0.38667 0.39014 0.39483 0.39861 0.40494 0.40851 0.41190 0.41402 0.41524 0.43071 0.43368 0.43984 0.46384 0.46861 0.47098 0.48849 0.49230 0.50681 0.51466 0.51654 0.54858 0.55446 0.56130 0.56989 0.58612 0.60215 0.61092 0.61593 0.62507 0.64008 0.64622 0.65391 0.66522 0.67072 0.68491 0.69409 0.71134 0.71476 0.73820 0.74187 0.75998 0.77537 0.79456 0.80137 0.80857 0.82121 0.83794 0.85754 0.86133 0.86908 0.88917 0.90994 0.92648 0.93646 0.94389 0.96055 0.98777 0.99674 1.01567 1.03591 1.04269 1.08828 1.10078 1.10579 1.11333 1.12373 1.16964 1.19243 1.21407 1.24724 1.28042 1.32212 1.36748 1.38413 1.41211 1.45065 1.48089 1.52896 1.67862 1.73650 5.86961 5.90374 5.90755 8.80865 22.28651 22.30952 22.36279 22.46374 22.51721 22.54474 22.55174 22.59173 22.65102 22.66151 22.67114 22.77306 31.41997 31.46334 31.47483 31.50174 31.53660 41.51163 41.53554 217.70999 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 Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.043974 -0.279619 -0.280387 -0.368350 -0.356351 -0.023719 -0.653935 0.058664 0.481259 -0.482016 -0.394089 -0.355507 0.176996 0.293153 -0.224194 -0.227778 -0.231888 0.343416 -0.280604 -0.362281 0.223371 0.246606 0.231320 0.268768 0.227365 0.229934 0.321845 0.230035 0.342137 0.252325 0.323190 0.314309 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 Cl O O N N N N N C C C C C C C C C C C C -0.043974 -0.279619 -0.280387 -0.046505 -0.014214 -0.023719 -0.016436 0.058664 0.481259 -0.012039 -0.162770 -0.086738 0.176996 0.293153 0.003171 0.002155 -0.001853 0.343416 -0.280604 -0.109956 0.00000 2.32328709e-01 -1.56648211e+00 -4.86572287e-01 2.26742028e+02 4.06344254e+00 1.93984729e+02 -3.91851918e+01 -1.57428860e+00 1.14223060e+02 -7.4200 -3.6351 -0.0024 -0.0022 -0.0019 1.6605 14.1159 17.5690 27.0772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0136 17.5272 27.0347 41.1301 51.8171 75.4536 99.0648 147.8781 180.6182 191.3784 221.3749 241.5632 252.7698 256.2412 317.8823 324.9013 351.5803 364.2121 393.6466 402.5542 444.8316 484.4558 488.7018 531.7235 540.0343 558.3429 569.3260 588.9836 604.1679 616.5759 619.6681 666.2631 692.6589 703.6059 724.4926 760.0999 763.6830 792.2242 815.4872 857.8235 865.8688 882.6446 895.1609 932.1780 953.8880 981.5271 987.5818 991.8348 1001.1797 1027.2218 1071.9667 1091.9822 1138.5120 1163.9781 1173.6986 1189.9211 1194.3616 1222.9418 1237.9269 1260.2983 1295.1802 1324.9551 1331.0088 1348.4739 1386.1440 1394.8885 1428.9382 1443.0530 1447.8838 1464.4696 1467.9661 1485.0565 1523.1029 1565.3221 1594.9047 1615.3550 1629.2495 1662.2164 3036.0709 3111.5961 3119.3416 3128.3620 3140.1238 3151.1517 3165.1626 3188.9921 3490.7295 3514.0189 3568.6286 3651.2096 7.5339 4.6646 5.8736 5.6634 6.6743 9.0079 6.7508 6.0283 8.0681 5.5380 7.1076 5.1815 5.2013 3.6503 3.0176 3.5299 1.8402 5.9589 2.4477 2.8088 4.2292 2.1510 2.1422 5.2640 1.9449 1.5941 2.7235 4.2724 5.5993 5.2764 3.7668 5.4223 7.0757 1.9436 4.2649 4.0005 3.2036 9.1778 3.4994 1.2739 4.7363 4.2750 1.4413 1.5212 2.9630 1.4745 2.7048 4.2994 1.3403 2.2131 1.9617 1.5210 5.8483 4.6438 1.0545 1.2141 2.7859 2.8011 1.1633 2.9725 6.9198 3.5309 1.2557 1.2391 7.9994 1.7945 1.9253 2.1949 4.0655 1.1459 1.8019 2.2852 2.6573 4.6779 6.0929 6.0473 1.3037 7.8234 1.0588 1.1071 1.0869 1.0873 1.0919 1.0965 1.1016 1.0929 1.0767 1.0454 1.0786 1.1025 0.0009 0.0008 0.0025 0.0056 0.0106 0.0302 0.0390 0.0777 0.1551 0.1195 0.2052 0.1781 0.1958 0.1412 0.1797 0.2195 0.1340 0.4657 0.2235 0.2682 0.4931 0.2974 0.3014 0.8769 0.3342 0.2928 0.5201 0.8732 1.2042 1.1819 0.8522 1.4182 2.0001 0.5669 1.3189 1.3618 1.1008 3.3938 1.3711 0.5523 2.0921 1.9623 0.6805 0.7788 1.5885 0.8370 1.5543 2.4920 0.7915 1.3758 1.3282 1.0686 4.4664 3.7069 0.8559 1.0129 2.3414 2.4682 1.0503 2.7818 6.8392 3.6520 1.3107 1.3275 9.0557 2.0572 2.3162 2.6929 5.0215 1.4479 2.2878 2.9693 3.6320 6.7532 9.1315 9.2971 2.0390 12.7356 5.7501 6.3152 6.2314 6.2696 6.3435 6.4149 6.5024 6.5484 7.7298 7.6060 8.0933 8.6594 0.6630 1.4179 0.4935 0.6940 0.3944 6.6673 2.8764 1.1751 1.2760 0.5983 0.7678 2.4294 2.5445 14.8514 13.7367 15.1712 34.8723 12.1052 22.5555 0.2909 6.9723 1.3261 28.5858 4.2563 81.4754 228.1155 116.9221 24.7513 0.9191 17.4784 44.2509 57.2216 4.6444 49.0675 64.4794 22.1524 31.2564 22.3000 9.0705 1.1823 77.9573 0.4318 15.3394 14.3327 60.2901 3.9600 41.2677 20.6223 1.4072 2.9501 142.8016 7.5351 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