Gaussian 09 GINC-KIMIK2070 CBGUSER 000025967 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.02999999999992 0 1 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19890.inp" -scrdir="/scratch/" chk=000025967.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 10 11 10 11 8 10 9 17 9 7 15 16 8 9 12 13 14 11 18 1.7326 1.7155 1.8214 1.734 1.3569 0.981 1.2255 1.4643 1.0196 1.0195 1.5297 1.5173 1.097 1.0963 1.0967 1.3377 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 15 6 6 6 8 8 9 3 3 3 7 7 13 4 4 5 1 1 3 2 2 10 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 17 15 16 16 8 9 12 9 12 12 7 13 14 13 14 14 5 7 7 3 11 11 10 18 18 99.2819 111.9046 109.5709 109.5845 106.1193 110.0102 107.5225 108.2612 112.2658 109.6657 109.0123 111.9549 108.602 108.1786 110.0154 110.2311 107.7398 122.8193 113.793 123.3662 117.004 122.4698 120.4996 125.6611 110.636 123.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 17 17 15 15 15 16 16 16 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 1 1 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 13 14 1 11 5 7 8 9 12 8 9 12 3 13 14 3 13 14 3 13 14 4 5 4 5 4 5 2 18 2 18 -177.1177 61.2104 -55.4628 91.8317 -89.9967 0.6019 178.9624 173.7191 -63.7436 53.8968 57.6637 -179.799 -62.1586 178.959 -60.1848 58.4911 59.2665 -179.8772 -61.2014 -62.0755 58.7808 177.4567 117.8067 -63.843 -121.0607 57.2897 0.6551 179.0054 -0.847 179.0968 -178.9161 1.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3714 LenP2D= 11850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.23D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00275 0.00432 0.00546 0.01015 0.02029 0.02279 0.02661 0.02717 0.03326 0.04205 0.04868 0.05230 0.05311 0.05390 0.06814 0.11122 0.13566 0.15106 0.15499 0.15952 0.16268 0.16889 0.18462 0.18820 0.20975 0.22231 0.24347 0.25002 0.25167 0.26031 0.27084 0.29996 0.30384 0.31559 0.33142 0.33500 0.34077 0.34100 0.34238 0.35579 0.37554 0.44327 0.44512 0.50574 0.51286 0.58183 0.92294 RFO step: Lambda=-3.23451511D-08. 1 2 3 0.00278185 0.00000333 0.00000000 0.00000180 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43738 3.40499 3.60750 3.42050 2.65488 1.88098 2.34977 2.78953 1.93543 1.93421 2.90863 2.90198 2.11548 2.08157 2.07962 2.56091 2.06199 1.75032 1.91257 1.98851 1.99300 1.97886 1.90566 1.87387 1.97986 1.93388 1.91293 1.85712 1.89545 1.87887 1.88319 1.93661 1.93898 1.92861 2.14002 1.90929 2.23376 2.05886 2.12697 2.09493 2.17511 1.97582 2.13211 -2.86130 1.32382 -0.75791 1.10576 -2.10921 0.01278 -3.11402 -2.94575 -0.84810 1.19854 1.02523 3.12288 -1.11367 -2.78166 -0.71984 1.43303 1.44115 -2.78022 -0.62735 -0.60317 1.45865 -2.67166 1.08573 -2.04005 -3.11782 0.03958 -1.03954 2.11787 0.06847 -3.09275 -2.99680 0.12516 0.00004 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00013 0.00002 0.00001 0.00011 -0.00001 -0.00002 -0.00001 -0.00015 0.00000 -0.00001 -0.00006 -0.00002 0.00009 -0.00003 -0.00002 -0.00004 -0.00001 -0.00029 0.00001 0.00007 0.00025 -0.00007 0.00013 -0.00009 0.00003 -0.00005 -0.00005 0.00002 0.00008 -0.00005 -0.00006 -0.00009 0.00003 0.00010 0.00000 -0.00015 0.00014 -0.00010 -0.00005 0.00016 -0.00001 -0.00003 0.00004 -0.00182 -0.00173 -0.00178 0.00052 0.00062 0.00019 0.00014 0.00070 0.00067 0.00065 0.00048 0.00045 0.00043 0.00013 0.00007 0.00014 0.00019 0.00012 0.00020 0.00022 0.00016 0.00023 -0.00068 -0.00073 -0.00060 -0.00064 -0.00067 -0.00072 -0.00021 -0.00010 -0.00031 -0.00021 0.00015 0.00005 0.00014 0.00004 0.00009 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00010 -0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00018 0.00002 -0.00010 -0.00006 0.00002 -0.00012 0.00002 -0.00004 0.00013 -0.00001 0.00003 -0.00005 -0.00007 0.00006 0.00005 0.00005 -0.00003 -0.00001 0.00011 -0.00010 -0.00007 -0.00002 0.00006 0.00002 -0.00002 0.00000 -0.00178 -0.00176 -0.00172 0.00041 0.00001 -0.00012 -0.00006 0.00064 0.00074 0.00077 0.00078 0.00088 0.00090 0.00018 0.00009 0.00012 0.00016 0.00006 0.00010 0.00004 -0.00005 -0.00002 -0.00076 -0.00070 -0.00083 -0.00076 -0.00074 -0.00067 0.00002 -0.00060 0.00043 -0.00019 0.00027 0.00007 0.00015 0.00015 0.00008 -0.00001 -0.00004 -0.00016 -0.00001 -0.00001 -0.00001 0.00008 0.00004 -0.00002 -0.00002 -0.00006 0.00000 -0.00047 0.00003 -0.00003 0.00019 -0.00005 0.00001 -0.00007 -0.00002 0.00008 -0.00006 0.00006 0.00003 -0.00012 -0.00001 -0.00005 0.00007 0.00007 -0.00001 -0.00003 0.00004 -0.00017 -0.00007 0.00022 0.00000 -0.00005 0.00004 -0.00360 -0.00349 -0.00350 0.00093 0.00063 0.00007 0.00009 0.00135 0.00141 0.00142 0.00126 0.00132 0.00133 0.00031 0.00016 0.00026 0.00035 0.00019 0.00029 0.00026 0.00010 0.00021 -0.00144 -0.00142 -0.00142 -0.00140 -0.00141 -0.00139 -0.00019 -0.00071 0.00012 -0.00040 3.43765 3.40507 3.60765 3.42065 2.65496 1.88097 2.34973 2.78937 1.93542 1.93420 2.90862 2.90206 2.11552 2.08156 2.07960 2.56084 2.06199 1.74985 1.91260 1.98847 1.99319 1.97882 1.90568 1.87380 1.97984 1.93396 1.91288 1.85717 1.89549 1.87875 1.88318 1.93657 1.93905 1.92868 2.14000 1.90926 2.23381 2.05869 2.12690 2.09515 2.17511 1.97576 2.13215 -2.86490 1.32033 -0.76141 1.10668 -2.10858 0.01285 -3.11393 -2.94440 -0.84669 1.19997 1.02648 3.12420 -1.11233 -2.78135 -0.71969 1.43329 1.44149 -2.78003 -0.62706 -0.60290 1.45876 -2.67145 1.08429 -2.04147 -3.11925 0.03818 -1.04095 2.11647 0.06828 -3.09346 -2.99668 0.12476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.009931 0.002782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 10 11 10 11 8 10 9 17 9 7 15 16 8 9 12 13 14 11 18 1.819 1.8018 1.909 1.8101 1.4049 0.9954 1.2434 1.4762 1.0242 1.0235 1.5392 1.5357 1.1195 1.1015 1.1005 1.3552 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 7 7 15 6 6 6 8 8 9 3 3 3 7 7 13 4 4 5 1 1 3 2 2 10 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 10 17 15 16 16 8 9 12 9 12 12 7 13 14 13 14 14 5 7 7 3 11 11 10 18 18 100.2857 109.5821 113.933 114.1902 113.3805 109.1865 107.3651 113.4375 110.803 109.6031 106.4051 108.6016 107.6513 107.8987 110.9597 111.0952 110.5013 122.6139 109.3945 127.9853 117.9639 121.8665 120.0307 124.6247 113.206 122.1609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 17 17 15 15 15 16 16 16 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 1 1 3 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 8 8 8 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 7 13 14 1 11 5 7 8 9 12 8 9 12 3 13 14 3 13 14 3 13 14 4 5 4 5 4 5 2 18 2 -163.9406 75.8494 -43.4251 63.3553 -120.8491 0.7323 -178.4199 -168.7789 -48.5924 68.6715 58.7412 178.9277 -63.8084 -159.3775 -41.2439 82.1064 82.5716 -159.2947 -35.9445 -34.5589 83.5747 -153.075 62.2078 -116.8861 -178.6381 2.2679 -59.5611 121.345 3.9233 -177.2018 -171.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.02999999999992 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.268737 0.000000 2.955865 4.323639 0.000000 6.056458 7.983260 3.695589 0.000000 5.039391 7.474563 3.692730 2.268400 0.000000 5.956816 7.219218 4.092514 3.374465 2.943742 0.000000 5.046305 6.437587 2.782311 2.409323 2.418548 1.464275 0.000000 3.703143 4.952528 1.821438 3.514589 3.027179 2.453000 1.529747 0.000000 5.224889 7.246243 3.187624 1.356947 1.225472 2.405042 1.517320 2.530088 0.000000 1.732628 2.721762 1.734018 5.356158 4.879281 5.156432 4.115429 2.709854 4.651504 0.000000 2.698126 1.715506 2.674073 6.322849 6.034330 5.798605 4.864956 3.447582 5.668505 1.337670 0.000000 5.651076 6.672335 2.990383 2.430770 3.277428 2.086645 1.096969 2.161695 2.142443 4.462046 5.029323 0.000000 4.103164 4.586912 2.406987 4.379010 4.044596 2.708112 2.165674 1.096336 3.475021 2.881350 3.186145 2.489362 0.000000 3.300829 4.989262 2.401440 4.002880 2.827882 2.698236 2.168710 1.096737 2.794349 2.821711 3.710317 3.072468 1.771302 0.000000 6.870719 8.166051 4.822786 3.287996 3.248622 1.019606 2.045462 3.340633 2.627967 6.045482 6.693283 2.334372 3.613270 3.658288 0.000000 6.170056 6.970813 4.347375 4.203475 3.891487 1.019450 2.045510 2.634019 3.303919 5.220466 5.638928 2.386306 2.453686 2.968731 1.629739 0.000000 6.403608 8.603885 4.309692 0.981020 2.390141 4.144965 3.276505 4.281628 1.948573 5.913548 6.977979 3.406946 5.225535 4.617101 4.009193 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10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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-29.1318 10.5013 -651.2235 -726.9111 -159.6874 39.8520 9.8900 24.3279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.02999999999992 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.341481 0.000000 3.110104 4.476917 0.000000 6.231487 8.843217 4.610851 0.000000 4.158500 7.141844 3.562431 2.324437 0.000000 5.798370 7.862041 4.107651 2.822600 3.422017 0.000000 4.794604 6.917203 2.808547 2.401013 2.500975 1.476156 0.000000 3.525033 5.462758 1.909007 3.759693 2.884707 2.457950 1.539180 0.000000 4.848843 7.503730 3.452213 1.404903 1.243447 2.427022 1.535662 2.531062 0.000000 1.818985 2.803215 1.810051 6.045167 4.456773 5.312819 4.208184 2.855619 4.723002 0.000000 2.783521 1.801846 2.750998 7.254116 5.793449 6.291268 5.273126 3.894701 5.971335 1.355173 0.000000 5.333178 7.123694 2.758993 2.615754 3.171434 2.178713 1.119463 2.185967 2.140678 4.442348 5.374909 0.000000 4.033717 5.407095 2.476469 4.562587 3.930749 2.587184 2.189836 1.101522 3.467700 3.153571 3.885579 2.694057 0.000000 2.919162 5.362555 2.479254 3.977264 2.544261 2.909126 2.190763 1.100487 2.623384 2.857704 4.032549 3.071993 1.809288 0.000000 6.632990 8.828126 4.898973 2.451171 3.685066 1.024185 2.110596 3.377435 2.594589 6.213578 7.233404 2.587073 3.599580 3.771954 0.000000 6.137748 7.814780 4.318400 3.769950 4.330074 1.023542 2.113035 2.709822 3.361129 5.450968 6.252367 2.561180 2.408659 3.313328 1.711314 0.000000 6.534103 9.342982 5.237978 0.995374 2.411221 3.709333 3.278578 4.496538 1.975320 6.564087 7.829764 3.535502 5.380588 4.539826 3.294751 4.692601 0.000000 3.805127 2.446776 2.917654 7.484853 6.315695 6.395260 5.413908 4.153429 6.299348 2.145076 1.091159 5.328539 3.983501 4.547355 7.325031 6.230117 8.146228 0.000000 1.6623404 0.2809627 0.2610460 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3675 LenP2D= 11642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1717.07885700411 -1717.02100431412 0.057852689989 -1717.21098078274 -0.189976468615 -1717.04744976504 0.163531017698 -1717.28463409606 -0.237184331017 -1717.30605070382 -0.021416607765 -1717.30729020223 -0.001239498413 -1717.30741498496 -0.000124782726 -1717.30743713422 -0.000022149257 -1717.30743881533 -0.000001681110 -1717.30757241495 -0.000133599627 -1717.30757248705 -0.000000072098 -1717.30757235572 0.000000131333 -1717.30757255441 -0.000000198689 -1717.30757257385 -0.000000019445 -1717.30757257446 -0.000000000605 -1717.30757257449 -0.000000000036 -1717.30757257450 -0.000000000009 -1717.30757257 18 1.712874924585e+03 -5.841671360769e+03 1.524346788527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42301680e-01 1.25896425e+00 -1.04779200e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.010655232 -0.026497992 0.029451068 0.039980625 0.001147992 0.016906836 -0.024366272 -0.014076175 -0.041505796 -0.007394040 0.010162416 -0.030529915 -0.003737449 -0.021728271 0.029626453 -0.001630740 0.009052057 0.009264522 -0.001791792 0.005172528 -0.013437802 -0.009507416 0.011458779 0.022189493 0.016735699 0.008311391 0.005220814 0.008510160 0.009877875 -0.004952322 -0.012131054 0.012100675 -0.016807236 0.004496615 -0.005163435 -0.014607504 0.001076035 0.005666739 -0.001399872 -0.003636360 -0.001643184 0.004380676 -0.012407146 -0.002079441 0.002953154 0.007837661 0.008274598 0.005810431 -0.004436986 -0.010719084 0.002482200 -0.008252773 0.000682531 -0.005045199 0.041505796 0.014703957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1717.33216310976 -1717.33221049065 -0.000047380885 -1717.33221052295 -0.000000032305 -1717.33221085404 -0.000000331090 -1717.33221091727 -0.000000063230 -1717.33221092820 -0.000000010925 -1717.33221092978 -0.000000001578 -1717.33221092979 -0.000000000014 -1717.33221092984 -0.000000000050 -1717.33221093 9 1.711916539432e+03 -5.799985069716e+03 1.504273335463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 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 -100.717558 -100.714222 -88.113940 -18.828181 -18.785770 -14.001456 -10.053709 -9.997857 -9.977275 -9.976940 -9.945381 -9.196262 -9.192893 -7.714847 -7.022277 -7.018987 -7.008541 -7.007509 -7.005054 -7.004254 -5.738448 -5.733332 -5.723563 -1.034350 -0.955978 -0.838378 -0.825123 -0.782486 -0.740913 -0.696326 -0.656152 -0.611894 -0.542755 -0.508065 -0.486041 -0.466012 -0.450792 -0.429572 -0.425567 -0.417503 -0.389216 -0.385074 -0.371679 -0.365536 -0.349093 -0.341852 -0.312775 -0.295259 -0.293790 -0.283423 -0.270670 -0.252881 -0.237981 -0.215277 -0.203670 -0.071194 -0.064615 -0.048171 -0.029230 -0.002542 0.022437 0.047961 0.072739 0.096713 0.107862 0.115703 0.127895 0.156341 0.165063 0.174516 0.201751 0.207140 0.219063 0.242300 0.260749 0.281549 0.293284 0.297675 0.318276 0.335869 0.354207 0.366520 0.367481 0.397035 0.410912 0.417395 0.456314 0.463496 0.477265 0.478009 0.497974 0.531454 0.560702 0.584692 0.589648 0.609121 0.621217 0.638418 0.651693 0.666203 0.672873 0.696883 0.716658 0.734052 0.743939 0.750071 0.805020 0.813996 0.817250 0.839414 0.879009 0.902274 0.943217 0.952535 0.980941 1.007786 1.070591 1.073244 1.124365 1.163612 1.191448 1.277383 1.394609 1.559065 1.684370 5.114200 5.126900 5.233650 5.846249 5.850494 5.875950 5.882846 5.907773 5.937917 7.376563 8.635594 8.822270 22.298165 22.365101 22.524481 22.613087 22.621187 31.452458 41.433415 41.513849 191.622211 217.503725 217.725401 137.017018 137.016923 121.096196 29.116192 29.116865 22.049427 15.957343 15.957635 15.959183 15.956989 15.956344 21.398327 21.398462 18.392834 20.479027 20.479064 20.497662 20.498563 20.497755 20.498512 17.452303 17.460872 17.473634 2.512946 2.858557 1.765476 2.256372 2.839394 2.226846 2.079290 2.011146 1.973460 1.783523 1.838409 1.257318 1.379568 1.703901 1.893622 2.035910 1.927185 1.780354 1.551038 1.447717 1.788685 2.080112 1.739543 1.917710 2.291972 2.361691 2.273980 2.485036 2.426238 2.085308 1.969167 1.689666 2.307814 1.825588 2.653022 2.758275 2.020707 1.619393 2.049559 1.364492 1.438421 2.026215 1.611766 1.385039 1.837582 1.475748 1.545451 1.710515 1.569270 1.821425 1.779639 1.222549 1.580766 1.371899 1.571322 1.436667 1.680468 1.899774 1.665277 1.944343 1.625100 2.281224 1.858071 2.013464 2.344682 3.352845 3.083076 2.521105 2.597949 2.550388 2.893923 2.605335 2.288479 2.879155 2.874083 2.974140 2.886595 2.600582 3.218764 2.629441 2.771707 2.836594 2.986252 2.740271 2.952282 2.873017 2.955259 3.039545 2.972943 3.339022 2.853872 3.052385 3.223737 3.091768 3.616159 2.733412 2.846502 2.782467 3.162082 3.249238 4.819616 5.193252 13.881688 13.848485 13.883736 16.524110 16.519904 16.573277 16.522507 16.578773 16.511493 29.740284 34.738151 34.868918 57.392509 57.406267 57.402760 57.382647 57.399397 80.072600 105.854851 105.842027 495.192262 561.708712 561.951054 1.711916539432D+03 PT1658.200S 2017-04-29T02:52:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O N C C C C C H H H H H H H 0.066243 0.055045 0.347381 -0.395019 -0.186704 -0.539098 -0.172091 -0.721300 0.175267 -0.349607 -0.349287 0.245610 0.270481 0.324473 0.273889 0.267799 0.386839 0.300079 0.00000 -14.00146 -10.05371 -9.99786 -9.97728 -9.97694 -9.94538 -9.19626 -9.19289 -7.71485 -7.02228 -7.01899 -7.00854 -7.00751 -7.00505 -7.00425 -5.73845 -5.73333 -5.72356 -1.03435 -0.95598 -0.83838 -0.82512 -0.78249 -0.74091 -0.69633 -0.65615 -0.61189 -0.54276 -0.50807 -0.48604 -0.46601 -0.45079 -0.42957 -0.42557 -0.41750 -0.38922 -0.38507 -0.37168 -0.36554 -0.34909 -0.34185 -0.31277 -0.29526 -0.29379 -0.28342 -0.27067 -0.25288 -0.23798 -0.21528 -0.20367 -0.07119 -0.06462 -0.04817 -0.02923 -0.00254 0.02244 0.04796 0.07274 0.09671 0.10786 0.11570 0.12789 0.15634 0.16506 0.17452 0.20175 0.20714 0.21906 0.24230 0.26075 0.28155 0.29328 0.29768 0.31828 0.33587 0.35421 0.36652 0.36748 0.39704 0.41091 0.41739 0.45631 0.46350 0.47727 0.47801 0.49797 0.53145 0.56070 0.58469 0.58965 0.60912 0.62122 0.63842 0.65169 0.66620 0.67287 0.69688 0.71666 0.73405 0.74394 0.75007 0.80502 0.81400 0.81725 0.83941 0.87901 0.90227 0.94322 0.95254 0.98094 1.00779 1.07059 1.07324 1.12437 1.16361 1.19145 1.27738 1.39461 1.55907 1.68437 5.11420 5.12690 5.23365 5.84625 5.85049 5.87595 5.88285 5.90777 5.93792 7.37656 8.63559 8.82227 22.29816 22.36510 22.52448 22.61309 22.62119 31.45246 41.43342 41.51385 191.62221 217.50373 217.72540 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 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 -100.71756 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-0.19143 2.21600 -0.86042 0.22488 -0.12294 1.47299 -0.99442 -0.23724 -0.90803 -1.52318 -0.14682 0.36363 -0.05122 -0.23929 -0.05863 -0.23496 0.10532 -0.02535 -0.27632 0.06965 -0.80633 -0.44190 -0.51601 -0.72075 -0.07581 -0.38240 -1.09136 0.30328 -0.80073 0.42244 -0.44956 0.19341 -0.26312 0.69000 -0.15721 -0.48172 0.03351 0.07789 -0.02769 0.88701 1.22376 -0.34853 1.26448 3.97571 0.16758 0.04061 0.01664 0.08118 0.02462 0.06214 0.12058 -0.18264 0.05964 -0.00296 0.01195 0.10388 0.02247 -0.18563 -0.13459 0.41284 -0.05316 0.00670 -0.01035 0.00582 -0.04299 -0.00755 -0.00278 -0.00177 -0.03721 -0.02900 0.08828 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97488 1.01037 1.09535 0.92148 1.80337 1.79336 1.79014 0.22698 0.22830 0.22844 0.93448 0.80109 0.76115 0.94094 0.78775 0.71419 0.74385 1.22401 0.97441 1.01116 1.09519 0.91434 1.78539 1.80220 1.79956 0.22849 0.22751 0.22765 0.70459 0.91464 0.88183 0.61564 0.94712 0.89287 0.74107 1.22731 0.97813 1.00791 1.08494 0.85788 1.79042 1.80838 1.79587 0.21191 0.20926 0.21158 0.59981 0.82833 0.66372 0.35643 0.81470 0.54710 1.13236 0.85939 0.95247 0.89311 1.05755 1.14218 1.24615 0.28717 0.36666 0.49461 1.13256 0.85912 0.98136 0.85062 1.22774 1.12512 1.01717 0.40243 0.27275 0.33243 1.15927 0.83121 0.82739 0.79077 0.94963 0.93643 1.19715 0.20490 0.20327 0.52702 1.17435 0.81415 0.73292 0.57682 0.85447 0.82165 0.92054 0.02903 0.05263 0.13345 1.17437 0.81413 0.72249 0.78405 0.82309 0.93644 0.87079 0.08598 0.27368 0.17249 1.17471 0.81395 0.81416 0.22432 0.77987 0.90505 0.72878 0.06586 0.11531 0.15743 1.17455 0.81410 0.74950 0.62212 0.89927 0.81948 0.80116 0.06666 0.18656 0.12006 1.17452 0.81417 0.75852 0.59986 0.79060 0.88351 0.87363 -0.03725 0.22857 0.24159 0.50935 0.24878 0.51033 0.21699 0.50222 0.18636 0.49421 0.19601 0.49972 0.21660 0.47047 0.14450 0.50371 0.20724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O N C C C C C H H H H H H H 0.019884 0.009553 0.265255 -0.431662 -0.201300 -0.627057 -0.110016 -0.657516 0.220567 -0.253465 -0.327728 0.241867 0.272670 0.311417 0.309772 0.283679 0.385033 0.289046 0.00000 -1.38273423e+00 1.21672702e+00 -6.79432305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5146 3.0926 -1.7269 4.9899 -80.4688 -80.7614 -88.6349 2.9460 -0.5550 -0.4264 2.8196 2.5270 -5.3465 2.9460 -0.5550 -0.4264 -261.0138 25.0135 -2.7573 -77.8302 -8.1846 -11.0725 -47.6246 -1.2614 -5.3046 -5.4073 -4116.9651 -487.6146 -362.0141 168.1913 -89.2746 40.0206 68.2313 -49.6286 50.5386 -705.5570 -780.2426 -154.1034 11.0039 -9.7817 32.8462 0 -1717.3322109 9.817E-9 2.327E-5 2.0962908,1.878732,-3.9750227,2.1902633,-0.4125998,-0.3170145 C01 [X(C5H7Cl2N1O2S1)] -1.3827342 1.216727 -0.6794323 @ 0.000000284 -0.000032588 0.000020186 0.000014303 -0.000006201 -0.000007967 -0.000015680 -0.000028461 -0.000049493 -0.000038199 0.000000527 -0.000006823 -0.000014772 0.000037024 -0.000012304 0.000022908 -0.000001859 0.000021541 0.000016754 -0.000008505 -0.000032550 -0.000029227 0.000013072 0.000042311 0.000030718 -0.000043362 0.000047861 0.000046519 0.000064563 -0.000025619 -0.000041025 -0.000002054 0.000013392 0.000004051 0.000012955 0.000014640 0.000005974 -0.000002873 -0.000008259 0.000002529 0.000002040 -0.000002277 -0.000001376 -0.000006440 0.000003072 -0.000012378 0.000008307 -0.000012456 0.000003305 0.000006000 0.000010180 0.000005311 -0.000012147 -0.000015436 209.02999999999992 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000025967 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7Cl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.02999999999992 0 1 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2793.inp" -scrdir="/scratch/" chk=000025967-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 000025967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 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 (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| 0.000105 0.000034 0.039876 0.012616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.051118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.4629377123 148 328 148 55 55 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.02999999999992 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.341482 0.000000 3.110104 4.476918 0.000000 6.231486 8.843217 4.610851 0.000000 4.158499 7.141844 3.562432 2.324437 0.000000 5.798370 7.862041 4.107652 2.822600 3.422018 0.000000 4.794604 6.917203 2.808547 2.401013 2.500975 1.476156 0.000000 3.525033 5.462758 1.909007 3.759693 2.884708 2.457950 1.539180 0.000000 4.848843 7.503731 3.452213 1.404902 1.243448 2.427023 1.535662 2.531062 0.000000 1.818985 2.803215 1.810051 6.045166 4.456772 5.312819 4.208184 2.855618 4.723002 0.000000 2.783522 1.801846 2.750998 7.254116 5.793449 6.291268 5.273126 3.894701 5.971336 1.355173 0.000000 5.333178 7.123694 2.758992 2.615755 3.171434 2.178713 1.119463 2.185966 2.140678 4.442347 5.374908 0.000000 4.033718 5.407096 2.476469 4.562587 3.930750 2.587185 2.189836 1.101522 3.467701 3.153571 3.885579 2.694057 0.000000 2.919162 5.362555 2.479254 3.977264 2.544261 2.909127 2.190763 1.100487 2.623384 2.857704 4.032549 3.071993 1.809288 0.000000 6.632990 8.828126 4.898973 2.451171 3.685066 1.024185 2.110596 3.377435 2.594589 6.213578 7.233405 2.587073 3.599580 3.771955 0.000000 6.137747 7.814781 4.318400 3.769949 4.330074 1.023541 2.113034 2.709822 3.361129 5.450967 6.252367 2.561179 2.408659 3.313328 1.711314 0.000000 6.534102 9.342982 5.237978 0.995374 2.411221 3.709333 3.278578 4.496538 1.975320 6.564087 7.829764 3.535503 5.380588 4.539826 3.294751 4.692600 0.000000 3.805128 2.446776 2.917654 7.484852 6.315695 6.395261 5.413908 4.153429 6.299349 2.145076 1.091159 5.328539 3.983502 4.547356 7.325032 6.230117 8.146228 0.000000 C5H7Cl2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.02999999999992 AuxInfo=1/0/N:11,8,7,10,9,2,1,6,4,5,3/CRV:1.3,4.3,5.3,10.1/rA:18ClClSOO1NCCC3C3C3HHHHHHH/rB:;;;;;s6;s3s7;s4s5s7;s1s3;s2s10;s7;s8;s8;s6;s6;s4;s11;/rC:;;;;;;;;;;;;;;;;;; 1.6623399 0.2809627 0.2610460 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= 4278 NPrTT= 20349 LenC2= 3675 LenP2D= 11642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 138 138 138 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1717.10804980309 -1717.04034820874 0.067701594352 -1717.24946207857 -0.209113869827 -1717.00561708910 0.243844989464 -1717.30333135948 -0.297714270378 -1717.32960712671 -0.026275767229 -1717.33197223501 -0.002365108302 -1717.33210689032 -0.000134655309 -1717.33211836780 -0.000011477476 -1717.33212146606 -0.000003098266 -1717.33221938102 -0.000097914956 -1717.33221947858 -0.000000097565 -1717.33221932436 0.000000154224 -1717.33221958917 -0.000000264813 -1717.33221962269 -0.000000033520 -1717.33221962321 -0.000000000516 -1717.33221962320 0.000000000006 -1717.33221962323 -0.000000000029 -1717.33221962324 -0.000000000003 -1717.33221962 19 1.711916510956e+03 -5.799984888058e+03 1.504273219766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.97D-15 1.75D-09 XBig12= 2.70D+02 7.93D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.97D-15 1.75D-09 XBig12= 8.47D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 8.97D-15 1.75D-09 XBig12= 4.92D-01 1.07D-01. 54 vectors produced by pass 3 Test12= 8.97D-15 1.75D-09 XBig12= 8.55D-04 4.51D-03. 45 vectors produced by pass 4 Test12= 8.97D-15 1.75D-09 XBig12= 3.83D-07 6.95D-05. 6 vectors produced by pass 5 Test12= 8.97D-15 1.75D-09 XBig12= 3.92D-11 9.12D-07. 3 vectors produced by pass 6 Test12= 8.97D-15 1.75D-09 XBig12= 5.39D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.563 -3.331 91.539 -1.140 5.556 68.680 267.895 -13.064 173.547 -7.896 24.780 122.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469.700S 2017-04-29T02:54:23.000+02:00 -100.71756 -100.71422 -88.11394 -18.82818 -18.78577 -14.00145 -10.05371 -9.99786 -9.97728 -9.97694 -9.94538 -9.19626 -9.19289 -7.71485 -7.02228 -7.01899 -7.00854 -7.00751 -7.00506 -7.00425 -5.73845 -5.73333 -5.72356 -1.03435 -0.95598 -0.83838 -0.82512 -0.78249 -0.74091 -0.69633 -0.65615 -0.61190 -0.54276 -0.50807 -0.48604 -0.46601 -0.45079 -0.42957 -0.42557 -0.41750 -0.38922 -0.38508 -0.37168 -0.36554 -0.34909 -0.34185 -0.31278 -0.29526 -0.29379 -0.28342 -0.27067 -0.25288 -0.23798 -0.21528 -0.20367 -0.07120 -0.06461 -0.04817 -0.02923 -0.00254 0.02244 0.04796 0.07274 0.09671 0.10786 0.11570 0.12789 0.15634 0.16506 0.17451 0.20176 0.20715 0.21906 0.24230 0.26074 0.28154 0.29328 0.29769 0.31829 0.33588 0.35423 0.36652 0.36749 0.39704 0.41091 0.41741 0.45631 0.46351 0.47726 0.47801 0.49797 0.53144 0.56070 0.58469 0.58965 0.60911 0.62121 0.63841 0.65168 0.66619 0.67285 0.69687 0.71664 0.73407 0.74394 0.75003 0.80503 0.81399 0.81724 0.83940 0.87899 0.90227 0.94323 0.95254 0.98095 1.00780 1.07059 1.07324 1.12437 1.16361 1.19144 1.27737 1.39461 1.55906 1.68438 5.11416 5.12687 5.23363 5.84623 5.85048 5.87596 5.88284 5.90777 5.93790 7.37655 8.63559 8.82227 22.29816 22.36510 22.52448 22.61308 22.62119 31.45246 41.43341 41.51385 191.62221 217.50372 217.72540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O N C C C C C H H H H H H H 0.019863 0.009541 0.265262 -0.431683 -0.201311 -0.627106 -0.109974 -0.657542 0.220605 -0.253440 -0.327751 0.241866 0.272675 0.311434 0.309775 0.283686 0.385039 0.289060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O O N C C C C C 0.019863 0.009541 0.265262 -0.046643 -0.201311 -0.033646 0.131892 -0.073432 0.220605 -0.253440 -0.038691 0.00000 1.44674929e+00 -1.32562168e+00 -6.57226846e-02 1.62563154e+02 -3.33073987e+00 9.15388793e+01 -1.14004682e+00 5.55649937e+00 6.86800521e+01 -6.6181 -3.6472 -0.0017 0.0022 0.0028 5.2994 13.4288 26.9214 36.6500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1837 26.8587 36.6436 59.4334 87.3948 157.6294 173.1018 213.8614 247.3043 250.9095 259.7861 296.9614 350.5628 390.9608 449.1370 494.6805 544.7761 549.3001 578.5498 629.0130 681.1194 722.2433 745.2617 768.1915 782.9641 838.0369 914.6085 1007.5254 1045.9739 1093.4143 1155.1817 1202.7268 1221.8225 1252.9554 1260.1411 1319.9273 1388.2134 1430.8313 1586.1906 1633.2121 1688.1107 2860.2173 3042.8474 3130.2727 3203.1813 3472.0351 3518.9774 3605.2336 9.9184 12.0517 10.5559 6.3576 7.9458 13.3896 5.0485 5.2202 2.7459 2.2130 3.6082 2.3660 5.9733 9.0907 5.2526 4.5070 7.1627 4.2794 1.3166 1.4547 3.7381 4.1933 9.0370 1.3408 2.6304 7.1301 1.7666 3.4412 2.2620 1.9701 1.1799 1.5467 1.1272 1.1719 1.6719 1.3324 1.9241 1.0975 9.6739 1.0932 9.4120 1.0801 1.0575 1.1087 1.0941 1.0448 1.0641 1.0991 0.0009 0.0051 0.0084 0.0132 0.0358 0.1960 0.0891 0.1407 0.0989 0.0821 0.1435 0.1229 0.4325 0.8187 0.6243 0.6498 1.2525 0.7608 0.2596 0.3391 1.0218 1.2888 2.9573 0.4662 0.9501 2.9503 0.8707 2.0581 1.4581 1.3877 0.9277 1.3182 0.9915 1.0839 1.5642 1.3676 2.1847 1.3238 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