Gaussian 09 GINC-KIMIK2019 CBGUSER 000223536 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.00169999999991 0 1 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18802.inp" -scrdir="/scratch/" chk=000223536.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 000223536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 7 11 5 6 5 7 8 13 14 11 15 16 9 10 17 12 18 12 19 20 21 22 1.7278 1.7895 1.4405 1.4406 1.5053 1.401 1.4047 1.1046 1.1113 1.5257 1.1091 1.1033 1.3978 1.3967 1.0916 1.397 1.0905 1.3996 1.0897 1.1067 1.1059 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 3 3 3 4 4 13 3 3 3 11 11 15 1 1 4 4 4 10 7 7 12 8 8 12 2 2 2 6 6 20 9 9 10 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 7 8 8 4 13 14 13 14 14 11 15 16 15 16 16 4 9 9 10 17 17 12 18 18 12 19 19 6 20 21 20 21 21 10 22 22 116.1254 122.7529 119.3534 117.8931 111.8139 109.7677 100.9229 113.6656 111.4952 108.3966 108.6971 102.1656 111.693 111.8626 112.3143 109.6775 120.1529 117.728 122.116 120.7511 119.2581 119.9889 118.9768 120.3989 120.6242 120.2286 119.8644 119.907 108.0705 108.5346 108.0829 111.374 112.5267 108.1331 120.0289 119.8464 120.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 3 3 3 15 15 15 16 16 16 1 1 4 4 4 4 17 17 7 7 18 18 8 8 19 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 4 13 14 11 15 16 3 13 14 3 13 14 1 9 1 9 10 17 10 17 2 20 21 2 20 21 2 20 21 12 18 12 18 12 19 12 19 10 22 10 22 9 22 9 22 74.4955 -52.6094 -166.8707 -93.7429 147.8901 30.7302 -106.9098 18.0606 140.9431 72.8047 -162.2249 -39.3424 1.2484 -179.4124 -178.4701 0.8691 179.664 -0.8302 -0.6076 178.8982 -167.1336 -48.0055 73.6051 -55.0778 64.0503 -174.3391 68.7615 -172.1105 -50.4998 178.8617 -1.0157 -0.4927 179.6299 -0.0137 -179.9874 -179.5159 0.5104 -0.1592 179.9681 179.7179 -0.1548 0.407 -179.7206 -179.6193 0.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4684 LenP2D= 15615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.45D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00473 0.01112 0.01180 0.01525 0.02060 0.02085 0.02106 0.02110 0.02117 0.02121 0.02123 0.02147 0.04722 0.05320 0.05873 0.05988 0.06986 0.07202 0.11679 0.12595 0.13897 0.14244 0.15607 0.15725 0.16000 0.16001 0.16010 0.16495 0.17363 0.22001 0.22465 0.22673 0.22972 0.23987 0.24564 0.25029 0.25285 0.29495 0.30222 0.31182 0.32219 0.32552 0.32818 0.33012 0.33261 0.33424 0.33654 0.34635 0.34826 0.34832 0.34914 0.39119 0.41575 0.41655 0.43902 0.45607 0.45753 0.46283 0.50179 RFO step: Lambda=-2.08051394D-07. 1 2 3 0.00270681 0.00000258 0.00000000 0.00000167 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.47220 3.58227 2.79609 2.78888 2.87368 2.67312 2.68771 2.09024 2.08549 2.89743 2.08524 2.09248 2.66418 2.66366 2.07145 2.66906 2.06658 2.67436 2.06906 2.07734 2.07549 2.06930 2.00887 2.16586 2.07909 2.03820 1.98276 1.91845 1.79746 1.93743 1.92055 1.90119 1.91615 1.84716 1.94206 1.91727 1.93585 1.90325 2.10055 2.03889 2.14374 2.12411 2.05989 2.09911 2.07579 2.09671 2.11069 2.09093 2.09543 2.09682 1.89526 1.84919 1.84778 1.94733 1.97799 1.93832 2.09358 2.08574 2.10386 1.28531 -0.89741 -2.92123 -1.70734 2.50762 0.44248 -1.97549 0.19703 2.30297 1.15783 -2.95284 -0.84690 -0.00705 3.12948 -3.14054 -0.00402 -3.12792 0.00012 0.00600 3.13404 -3.01357 -0.98184 1.22164 -0.98918 1.04254 -3.03716 1.11615 -3.13531 -0.93182 3.13694 -0.00412 0.00025 -3.14081 -0.00424 3.14060 -3.13197 0.01286 0.00173 -3.14138 -3.14039 -0.00033 0.00021 -3.13984 3.13856 -0.00149 -0.00001 -0.00006 0.00001 0.00002 0.00010 -0.00001 -0.00005 0.00002 -0.00001 0.00006 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00009 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 -0.00003 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00005 0.00003 0.00005 -0.00004 0.00000 -0.00005 0.00003 0.00003 0.00008 -0.00001 -0.00002 -0.00005 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00011 -0.00002 0.00022 0.00008 0.00002 -0.00001 0.00007 -0.00001 -0.00013 -0.00004 0.00005 0.00011 0.00000 0.00000 -0.00009 0.00006 0.00009 0.00003 0.00004 0.00005 0.00001 -0.00026 0.00001 -0.00018 0.00017 -0.00005 0.00022 0.00010 -0.00001 -0.00004 -0.00021 -0.00041 0.00029 0.00011 0.00018 -0.00006 -0.00008 0.00008 0.00014 -0.00022 -0.00005 -0.00006 0.00011 0.00012 -0.00009 -0.00003 -0.00003 0.00002 0.00000 0.00006 -0.00008 0.00014 0.00022 -0.00022 -0.00011 0.00000 0.00003 -0.00002 0.00061 0.00049 0.00060 -0.00107 -0.00123 -0.00137 -0.00244 -0.00220 -0.00250 -0.00225 -0.00201 -0.00231 -0.00001 0.00009 -0.00019 -0.00009 -0.00013 -0.00018 0.00005 0.00000 -0.00059 -0.00053 -0.00067 -0.00038 -0.00032 -0.00046 -0.00040 -0.00034 -0.00049 0.00018 0.00011 0.00008 0.00002 0.00000 -0.00003 0.00006 0.00003 -0.00003 -0.00009 0.00004 -0.00002 -0.00001 0.00005 0.00001 0.00008 0.00004 -0.00010 -0.00003 0.00003 0.00026 -0.00005 -0.00005 -0.00003 0.00003 0.00025 -0.00004 -0.00001 -0.00004 -0.00004 0.00002 -0.00012 0.00004 0.00004 -0.00004 -0.00007 -0.00006 -0.00001 -0.00048 -0.00013 0.00006 0.00007 -0.00002 -0.00028 0.00029 -0.00035 0.00010 0.00034 -0.00005 -0.00011 -0.00025 0.00008 0.00020 0.00012 0.00000 0.00018 -0.00018 0.00011 -0.00026 0.00015 0.00014 -0.00017 0.00003 -0.00019 0.00010 0.00009 0.00037 0.00006 -0.00004 -0.00041 -0.00011 0.00017 0.00005 -0.00016 0.00011 0.00037 0.00107 0.00066 -0.00104 -0.00104 -0.00098 -0.00112 -0.00179 -0.00154 -0.00123 -0.00191 -0.00165 0.00074 0.00026 0.00085 0.00037 -0.00032 -0.00029 -0.00042 -0.00040 -0.00003 0.00003 -0.00016 -0.00015 -0.00009 -0.00028 0.00018 0.00025 0.00005 -0.00057 -0.00026 -0.00011 0.00021 0.00023 0.00010 0.00020 0.00007 -0.00011 0.00024 -0.00043 -0.00008 0.00005 -0.00030 0.00018 -0.00018 -0.00041 -0.00021 -0.00005 0.00025 0.00035 -0.00003 -0.00006 0.00004 0.00002 0.00012 -0.00007 0.00004 0.00007 -0.00005 0.00002 -0.00021 0.00010 0.00013 -0.00002 -0.00003 -0.00002 0.00000 -0.00074 -0.00012 -0.00012 0.00024 -0.00007 -0.00007 0.00038 -0.00036 0.00006 0.00012 -0.00047 0.00017 -0.00014 0.00026 0.00014 0.00004 0.00008 0.00032 -0.00040 0.00007 -0.00032 0.00026 0.00027 -0.00026 0.00000 -0.00021 0.00012 0.00009 0.00043 -0.00002 0.00010 -0.00019 -0.00033 0.00006 0.00005 -0.00014 0.00009 0.00098 0.00156 0.00125 -0.00211 -0.00227 -0.00235 -0.00357 -0.00400 -0.00404 -0.00349 -0.00392 -0.00396 0.00073 0.00035 0.00066 0.00027 -0.00044 -0.00047 -0.00037 -0.00040 -0.00062 -0.00049 -0.00083 -0.00053 -0.00040 -0.00074 -0.00022 -0.00009 -0.00043 -0.00040 -0.00015 -0.00003 0.00023 0.00023 0.00007 0.00026 0.00011 -0.00013 0.00015 -0.00039 -0.00010 0.00003 -0.00026 0.00019 -0.00010 3.47179 3.58205 2.79604 2.78913 2.87403 2.67308 2.68765 2.09028 2.08551 2.89755 2.08517 2.09252 2.66425 2.66362 2.07147 2.66885 2.06668 2.67448 2.06904 2.07730 2.07547 2.06930 2.00813 2.16574 2.07897 2.03844 1.98268 1.91839 1.79785 1.93707 1.92061 1.90131 1.91569 1.84733 1.94192 1.91754 1.93599 1.90328 2.10063 2.03921 2.14334 2.12418 2.05956 2.09936 2.07606 2.09644 2.11069 2.09072 2.09556 2.09691 1.89569 1.84917 1.84789 1.94715 1.97766 1.93838 2.09363 2.08560 2.10395 1.28629 -0.89584 -2.91998 -1.70945 2.50534 0.44013 -1.97905 0.19303 2.29893 1.15434 -2.95676 -0.85086 -0.00632 3.12982 -3.13989 -0.00374 -3.12836 -0.00035 0.00562 3.13364 -3.01419 -0.98234 1.22081 -0.98972 1.04214 -3.03790 1.11593 -3.13540 -0.93226 3.13655 -0.00426 0.00022 -3.14059 -0.00401 3.14067 -3.13171 0.01296 0.00160 -3.14123 -3.14078 -0.00043 0.00025 -3.14009 3.13875 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000030 0.008334 0.002707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.731952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 7 11 5 6 5 7 8 13 14 11 15 16 9 10 17 12 18 12 19 20 21 22 1.8374 1.8957 1.4796 1.4758 1.5207 1.4146 1.4223 1.1061 1.1036 1.5333 1.1035 1.1073 1.4098 1.4095 1.0962 1.4124 1.0936 1.4152 1.0949 1.0993 1.0983 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 7 3 3 3 4 4 13 3 3 3 11 11 15 1 1 4 4 4 10 7 7 12 8 8 12 2 2 2 6 6 20 9 9 10 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 7 8 8 4 13 14 13 14 14 11 15 16 15 16 16 4 9 9 10 17 17 12 18 18 12 19 19 6 20 21 20 21 21 10 22 22 115.0999 124.0947 119.1232 116.7805 113.6035 109.9193 102.9871 111.0065 110.0395 108.93 109.7874 105.8344 111.2717 109.8518 110.9162 109.0479 120.3524 116.8197 122.8273 121.7026 118.0227 120.27 118.934 120.1324 120.9335 119.8014 120.0595 120.1389 108.5905 105.951 105.8702 111.574 113.3307 111.0574 119.9534 119.5041 120.5425 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 3 3 3 15 15 15 16 16 16 1 1 4 4 4 4 17 17 7 7 18 18 8 8 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 4 13 14 11 15 16 3 13 14 3 13 14 1 9 1 9 10 17 10 17 2 20 21 2 20 21 2 20 21 12 18 12 18 12 19 12 19 10 22 10 22 9 22 9 73.6428 -51.4178 -167.3744 -97.8233 143.6759 25.3523 -113.1872 11.2889 131.9506 66.3387 -169.1852 -48.5236 -0.4039 179.3058 -179.9399 -0.2302 -179.2165 0.0069 0.3436 179.5671 -172.6649 -56.2555 69.9949 -56.6761 59.7333 -174.0163 63.9506 -179.64 -53.3896 179.7336 -0.236 0.0143 -179.9553 -0.2427 179.943 -179.4489 0.7367 0.0994 -179.988 -179.9314 -0.0187 0.0122 -179.8995 179.8264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.00169999999991 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863083 0.000000 3.904498 3.968346 0.000000 2.716571 4.874399 2.439775 0.000000 3.091848 4.869311 1.440460 1.505344 0.000000 3.671980 2.687737 1.440643 3.098192 2.444984 0.000000 1.727771 4.877435 3.453309 1.400996 2.551634 3.622703 0.000000 4.005404 5.473219 3.125360 1.404712 2.512446 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97448 1.00953 1.08650 0.93041 1.79971 1.79000 1.79934 0.22734 0.22779 0.22741 0.88679 0.76768 0.88204 0.88916 0.66605 0.87648 0.74381 1.22407 0.97362 1.01231 1.07868 0.92596 1.79267 1.79709 1.79894 0.22819 0.22787 0.22786 0.79490 0.85062 0.87220 0.74463 0.83405 0.90260 1.13234 0.85942 0.94451 0.88228 1.03087 1.14035 1.26436 0.21153 0.34570 0.42131 1.17434 0.81391 0.75855 0.32049 0.84678 0.90578 0.86047 0.06211 -0.33352 0.02325 1.17434 0.81410 0.74022 0.68417 0.75661 0.97065 0.89207 0.05444 0.28299 0.12512 1.17441 0.81418 0.75060 0.58093 0.88298 0.86116 0.85183 0.15829 0.14399 0.03954 1.17436 0.81382 0.74623 0.69143 0.87442 0.85137 0.87490 0.18138 -0.00165 0.16905 1.17438 0.81402 0.75607 0.53714 0.83159 0.94045 0.85095 0.14079 0.17921 0.11800 1.17435 0.81405 0.75367 0.50566 0.83226 0.95335 0.84476 0.11571 0.14325 0.08954 1.17438 0.81414 0.75523 0.51558 0.83601 0.93555 0.85338 0.14949 0.07318 0.13329 1.17437 0.81408 0.73524 0.77042 0.85861 0.91117 0.86484 0.15892 0.21876 0.09875 1.17440 0.81414 0.75727 0.52430 0.84097 0.91732 0.85964 0.19588 -0.04823 0.18109 0.51326 0.26716 0.51190 0.25766 0.51205 0.24627 0.51378 0.26920 0.51597 0.22884 0.51344 0.22740 0.51762 0.24518 0.50654 0.21601 0.50997 0.20497 0.51713 0.24291 -2.9013 0.9835 -0.1111 3.0655 -89.6805 -83.6238 -84.1702 -0.3487 -7.7387 1.8642 -3.8557 2.2010 1.6547 -0.3487 -7.7387 1.8642 -141.5811 32.1932 7.4161 -50.8363 10.5278 4.6574 -52.3209 9.8405 11.6375 9.7921 -2291.3857 -792.3574 -786.5804 96.3213 -152.9591 49.6037 1.1191 -74.4503 -2.4712 -502.8908 -508.9939 -264.5955 23.7438 -21.6692 13.7454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.309549 0.000000 4.166250 4.130477 0.000000 2.829095 5.055193 2.510708 0.000000 3.212096 5.023815 1.479627 1.520688 0.000000 4.008975 2.792415 1.475810 3.169812 2.493975 0.000000 1.837408 5.163206 3.592563 1.414553 2.593279 3.795747 0.000000 4.129902 5.574891 3.146400 1.422275 2.537837 3.963550 2.415953 0.000000 2.775099 5.758899 4.789973 2.480075 3.893769 4.919498 1.409821 2.820955 0.000000 4.637631 6.128995 4.453604 2.473206 3.849263 5.045072 2.801100 1.409549 2.448212 0.000000 4.450469 1.895654 2.461898 3.386373 3.358673 1.533256 3.857448 3.800761 4.609662 4.553768 0.000000 4.099947 6.213454 5.135550 2.860382 4.380276 5.450579 2.430890 2.443861 1.412408 1.415208 4.913779 0.000000 2.648255 5.195898 2.127898 2.177590 1.106106 2.701283 2.722306 3.455330 4.127207 4.644055 3.805245 4.911060 0.000000 4.073111 5.985777 2.034981 2.163460 1.103594 3.359633 3.364022 2.761503 4.560476 4.123751 4.246045 4.858823 1.798168 0.000000 4.952028 2.927160 2.069866 4.204181 3.316059 1.103462 4.884376 4.926226 6.022313 6.050897 2.172002 6.529188 3.442068 4.003269 0.000000 3.201055 3.013545 2.142388 3.198380 2.576264 1.107294 3.461579 4.292541 4.651143 5.300555 2.188420 5.449868 2.345823 3.571549 1.800349 0.000000 4.993329 5.867487 3.008534 2.165498 2.701578 4.074464 3.406421 1.096162 3.917060 2.178552 4.000074 3.440072 3.767427 2.601775 4.875678 4.622445 0.000000 2.872889 6.178657 5.672958 3.461948 4.767453 5.627102 2.175192 3.914429 1.093587 3.445649 5.301431 2.186047 4.812740 5.485445 6.713150 5.198861 5.010488 0.000000 5.732487 6.789188 5.173925 3.460470 4.712908 5.831665 3.895983 2.175251 3.441136 1.094899 5.222966 2.181198 5.597606 4.842406 6.769671 6.215998 2.510561 4.354056 0.000000 5.404242 2.438702 2.708434 3.859984 3.810771 2.190615 4.569375 3.916717 5.229775 4.654496 1.099279 5.261614 4.464229 4.498616 2.529605 3.109880 3.856989 6.020353 5.120410 0.000000 3.884053 2.436892 2.842086 2.826319 3.278802 2.211553 3.058308 3.189619 3.607744 3.711774 1.098300 3.898456 3.753590 4.220482 3.108967 2.535548 3.645436 4.285000 4.446384 1.811706 0.000000 4.946784 6.922323 6.196496 3.955391 5.475276 6.446799 3.423320 3.439956 2.171948 2.185619 5.773130 1.095027 5.987810 5.932683 7.517423 6.439376 4.351069 2.513888 2.521425 6.076569 4.720715 0.000000 0.8128502 0.4265545 0.4054801 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= 153 153 153 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4656 LenP2D= 15390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.28D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.34281583584 -1343.37612849430 -0.033312658458 -1343.50715028850 -0.131021794197 -1343.51608657389 -0.008936285392 -1343.53690873577 -0.020822161882 -1343.53721703920 -0.000308303428 -1343.53727121762 -0.000054178417 -1343.53727913119 -0.000007913568 -1343.53757644250 -0.000297311313 -1343.53757657735 -0.000000134847 -1343.53757662914 -0.000000051788 -1343.53757671160 -0.000000082462 -1343.53757671750 -0.000000005903 -1343.53757671836 -0.000000000864 -1343.53757671837 -0.000000000005 -1343.53757671840 -0.000000000026 -1343.53757672 16 1.339533740523e+03 -4.930007640634e+03 1.368406319829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14147457e+00 3.86921378e-01 -4.37027371e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016915209 -0.040574643 -0.020401100 0.025787328 -0.020707526 0.020946921 0.007664287 0.016096295 -0.005856315 -0.000715721 0.001396646 -0.010133343 -0.005881803 0.010902139 -0.013286003 0.009718947 0.007518756 -0.001728820 -0.013576717 0.021150755 0.012464608 0.000293344 0.006634901 -0.000774984 -0.003548238 -0.006633820 0.004255956 -0.003463171 0.010784570 0.005471841 -0.021997743 0.013989025 -0.005509807 -0.007035005 -0.001364597 0.007769181 -0.003217991 -0.002538644 0.000311704 -0.005706444 -0.005727381 0.001571083 0.000768864 -0.007001292 0.007069616 0.000714811 -0.003430967 0.000808276 0.001187787 0.002095724 -0.001888038 -0.000195478 -0.002573408 0.000230645 -0.001586453 0.002933772 0.001739397 0.001760885 -0.002975967 -0.003888335 0.004502120 0.000941169 -0.001689798 -0.002388818 -0.000915505 0.002517316 0.040574643 0.010298754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1343.55131042397 -1343.55145904218 -0.000148618209 -1343.55145914532 -0.000000103145 -1343.55157738554 -0.000118240213 -1343.55157696724 0.000000418293 -1343.55157759815 -0.000000630909 -1343.55157765329 -0.000000055140 -1343.55157767528 -0.000000021986 -1343.55157767548 -0.000000000196 -1343.55157767549 -0.000000000015 -1343.55157767551 -0.000000000018 -1343.55157768 11 1.338809282864e+03 -4.875672252917e+03 1.341713668944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.715367 -100.683922 -18.777075 -9.982514 -9.960758 -9.955042 -9.951943 -9.941833 -9.933940 -9.932401 -9.929832 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97476 1.01005 1.08741 0.93390 1.80057 1.78861 1.79826 0.22774 0.22846 0.22787 0.89243 0.74274 0.86363 0.93509 0.70057 0.88548 0.74383 1.22404 0.97390 1.01256 1.07996 0.93093 1.79365 1.79536 1.79838 0.22854 0.22837 0.22825 0.80199 0.82416 0.86098 0.80255 0.82991 0.91910 1.13243 0.85935 0.94920 0.90292 1.01595 1.13236 1.24812 0.22924 0.35958 0.42659 1.17439 0.81396 0.75764 0.35835 0.84113 0.89369 0.85597 0.06163 -0.30724 0.03986 1.17438 0.81410 0.74030 0.68532 0.74834 0.96497 0.88610 0.06065 0.25574 0.12937 1.17444 0.81420 0.74975 0.59054 0.88636 0.85691 0.83902 0.14830 0.14282 0.03675 1.17452 0.81384 0.74398 0.73312 0.86483 0.81091 0.84792 0.17740 -0.00676 0.15262 1.17441 0.81405 0.75580 0.54895 0.82733 0.93236 0.84606 0.14215 0.17597 0.10705 1.17439 0.81408 0.75515 0.51764 0.82580 0.94951 0.83937 0.12422 0.13834 0.08169 1.17441 0.81416 0.75552 0.52311 0.82801 0.92861 0.85122 0.14566 0.07605 0.13889 1.17450 0.81407 0.74065 0.76352 0.84901 0.87318 0.85646 0.19428 0.19906 0.09771 1.17443 0.81416 0.75758 0.53511 0.83536 0.90658 0.85773 0.19903 -0.04143 0.17960 0.51129 0.26867 0.51334 0.25195 0.51349 0.24599 0.51182 0.26977 0.51343 0.23277 0.51091 0.22867 0.51459 0.24850 0.50953 0.21608 0.51116 0.20863 0.51427 0.24685 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 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.065407 -0.076463 -0.255739 0.510631 -0.459262 -0.239087 -0.312397 -0.324123 -0.220197 -0.235647 -0.562449 -0.218146 0.220041 0.234715 0.240519 0.218405 0.253800 0.260413 0.236908 0.274399 0.280206 0.238879 0.00000 -1.18893326e+00 5.68791000e-01 3.26207614e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0220 1.4457 0.0829 3.3510 -89.7491 -84.3395 -84.8451 0.2463 -8.4429 1.9789 -3.4379 1.9718 1.4661 0.2463 -8.4429 1.9789 -139.7173 38.1673 13.4716 -48.1608 13.3291 6.1077 -52.7382 12.9512 15.8031 11.3943 -2457.1622 -846.5635 -856.6619 75.5155 -203.6173 17.9904 -22.1026 -111.4786 -28.7037 -533.7821 -551.4402 -285.3128 16.8948 -32.2331 -0.7180 0 -1343.5515777 7.557E-9 5.152E-5 -2.5559837,1.4659527,1.0900311,0.1831063,-6.2770725,1.4712877 C01 [X(C9H10Cl2O1)] -1.1889333 0.568791 0.0326208 @ 0.000011285 0.000010788 0.000006461 -0.000050208 0.000048363 -0.000007571 0.000000171 0.000090850 0.000018122 -0.000106755 0.000027980 0.000111737 0.000078670 0.000038902 -0.000112558 0.000032962 -0.000036495 -0.000096449 -0.000002877 -0.000099449 -0.000041084 -0.000010809 -0.000070972 0.000036991 -0.000025082 0.000188201 0.000048521 -0.000001274 0.000084992 0.000002575 0.000032169 -0.000034703 0.000122646 0.000025629 -0.000085769 -0.000045148 -0.000000944 -0.000053153 0.000044348 -0.000022154 -0.000012726 0.000008485 -0.000024734 -0.000009220 0.000004958 -0.000016939 -0.000006749 -0.000013241 0.000031784 -0.000005390 -0.000030909 0.000003652 -0.000037473 0.000004766 0.000006101 -0.000003909 -0.000005807 0.000018186 0.000001412 -0.000039851 0.000013792 -0.000012709 -0.000021111 0.000007376 -0.000022771 0.000004117 195.00169999999991 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223536 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20730.inp" -scrdir="/scratch/" chk=000223536-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 000223536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000184 0.000053 0.034306 0.008451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.967016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.5976724191 156 352 156 53 53 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 22 22 22 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 0 195.00169999999991 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.309549 0.000000 4.166250 4.130478 0.000000 2.829095 5.055193 2.510708 0.000000 3.212096 5.023815 1.479627 1.520688 0.000000 4.008974 2.792416 1.475810 3.169812 2.493975 0.000000 1.837409 5.163206 3.592564 1.414552 2.593279 3.795746 0.000000 4.129903 5.574892 3.146400 1.422276 2.537838 3.963550 2.415953 0.000000 2.775100 5.758900 4.789973 2.480075 3.893769 4.919498 1.409821 2.820955 0.000000 4.637631 6.128996 4.453603 2.473206 3.849263 5.045071 2.801100 1.409548 2.448212 0.000000 4.450470 1.895654 2.461899 3.386373 3.358673 1.533257 3.857448 3.800761 4.609662 4.553767 0.000000 4.099948 6.213454 5.135550 2.860382 4.380276 5.450578 2.430890 2.443861 1.412407 1.415208 4.913778 0.000000 2.648256 5.195899 2.127898 2.177590 1.106106 2.701282 2.722307 3.455331 4.127207 4.644055 3.805245 4.911060 0.000000 4.073112 5.985777 2.034982 2.163461 1.103595 3.359633 3.364022 2.761504 4.560477 4.123751 4.246046 4.858824 1.798168 0.000000 4.952028 2.927160 2.069867 4.204182 3.316059 1.103462 4.884377 4.926226 6.022314 6.050897 2.172002 6.529188 3.442068 4.003270 0.000000 3.201054 3.013546 2.142389 3.198380 2.576264 1.107294 3.461579 4.292541 4.651142 5.300555 2.188421 5.449867 2.345823 3.571549 1.800350 0.000000 4.993329 5.867487 3.008534 2.165498 2.701578 4.074464 3.406420 1.096161 3.917060 2.178551 4.000074 3.440072 3.767427 2.601775 4.875678 4.622445 0.000000 2.872889 6.178656 5.672958 3.461947 4.767453 5.627101 2.175191 3.914428 1.093586 3.445649 5.301431 2.186046 4.812740 5.485445 6.713150 5.198861 5.010488 0.000000 5.732488 6.789188 5.173925 3.460470 4.712908 5.831665 3.895983 2.175251 3.441135 1.094898 5.222966 2.181198 5.597606 4.842406 6.769672 6.215998 2.510561 4.354055 0.000000 5.404242 2.438702 2.708434 3.859984 3.810771 2.190616 4.569375 3.916717 5.229775 4.654495 1.099279 5.261613 4.464229 4.498616 2.529606 3.109880 3.856988 6.020352 5.120410 0.000000 3.884053 2.436892 2.842086 2.826319 3.278801 2.211553 3.058308 3.189619 3.607744 3.711774 1.098299 3.898456 3.753590 4.220483 3.108967 2.535548 3.645435 4.285000 4.446384 1.811706 0.000000 4.946785 6.922323 6.196497 3.955391 5.475277 6.446799 3.423320 3.439957 2.171948 2.185620 5.773130 1.095027 5.987811 5.932684 7.517424 6.439376 4.351069 2.513888 2.521425 6.076569 4.720716 0.000000 C9H10Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:10,12,8,9,11,6,5,4,7,2,1,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22ClClOC3CCC3C3C3C3CC3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s4;s7;s8;s2s6;s9s10;s5;s5;s6;s6;s8;s9;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8128500 0.4265545 0.4054800 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= 5050 NPrTT= 24590 LenC2= 4656 LenP2D= 15390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.28D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.37668356896 -1343.39625831343 -0.019574744469 -1343.51717070692 -0.120912393490 -1343.52295175523 -0.005781048310 -1343.55095414097 -0.028002385739 -1343.55143188873 -0.000477747769 -1343.55148943997 -0.000057551239 -1343.55150548333 -0.000016043352 -1343.55158641873 -0.000080935408 -1343.55158635678 0.000000061956 -1343.55158655357 -0.000000196788 -1343.55158667579 -0.000000122220 -1343.55158669167 -0.000000015881 -1343.55158669217 -0.000000000499 -1343.55158669218 -0.000000000012 -1343.55158669219 -0.000000000016 -1343.55158669 16 1.338809155598e+03 -4.875671835493e+03 1.341713420783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.01D+02 6.76D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 3.14D+01 8.51D-01. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 2.32D-01 5.17D-02. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 1.26D-04 1.24D-03. 46 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 1.58D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 2.40D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 7.83D-16 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.468 16.805 120.726 11.876 -3.586 107.731 168.645 37.525 238.267 31.387 -19.182 204.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841S Sun Dec 3 11:02:49 2017 -100.71538 -100.68393 -18.77708 -9.98252 -9.96076 -9.95504 -9.95194 -9.94184 -9.93394 -9.93240 -9.92984 -9.92817 -9.19435 -9.16251 -7.01994 -7.00649 -7.00615 -6.98822 -6.97476 -6.97445 -0.94095 -0.82339 -0.77260 -0.76700 -0.72116 -0.68471 -0.67075 -0.62072 -0.57172 -0.55621 -0.54252 -0.47962 -0.45418 -0.45073 -0.43331 -0.41811 -0.40335 -0.39719 -0.39118 -0.37730 -0.36342 -0.35566 -0.33848 -0.33376 -0.32708 -0.30233 -0.28574 -0.27301 -0.25413 -0.25069 -0.24774 -0.23545 -0.21921 -0.07024 -0.06053 -0.03098 -0.02699 0.04637 0.08038 0.08997 0.10110 0.10871 0.11735 0.12144 0.12298 0.13727 0.14308 0.15182 0.16167 0.17864 0.18834 0.19622 0.20836 0.21466 0.24024 0.24333 0.25167 0.26564 0.27843 0.28929 0.29296 0.30775 0.32141 0.32810 0.34317 0.34854 0.35151 0.36505 0.36715 0.37880 0.39356 0.39600 0.40635 0.41923 0.43794 0.46659 0.47269 0.49708 0.50606 0.52374 0.53986 0.59067 0.59503 0.60428 0.64220 0.67086 0.68867 0.70140 0.70825 0.72499 0.73364 0.75325 0.79337 0.83644 0.85389 0.86976 0.90029 0.90560 0.92978 0.96584 0.97285 1.00251 1.02156 1.04639 1.06650 1.09026 1.11604 1.12685 1.14976 1.17546 1.19909 1.22946 1.27242 1.38012 1.44821 1.67465 5.87544 5.90088 5.90756 5.90960 5.91799 5.92724 8.65416 8.82884 22.26191 22.46530 22.50313 22.54454 22.56891 22.61156 22.63889 22.64988 22.75623 41.50366 217.52602 217.73362 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 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.065359 -0.076454 -0.255749 0.510429 -0.459164 -0.239007 -0.312458 -0.323963 -0.220147 -0.235664 -0.562501 -0.218187 0.220043 0.234710 0.240501 0.218377 0.253759 0.260401 0.236918 0.274393 0.280220 0.238902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.065359 -0.076454 -0.255749 0.510429 -0.004411 0.219870 -0.312458 -0.070203 0.040254 0.001254 -0.007888 0.020714 0.00000 -1.18071718e+00 -5.74958573e-01 1.17070482e-01 1.11468381e+02 1.68052570e+01 1.20725534e+02 1.18764509e+01 -3.58571335e+00 1.07730702e+02 -11.3737 -0.0017 -0.0001 0.0004 4.3592 7.6945 18.3956 36.1281 52.0072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8971 36.0259 51.6562 83.8929 111.7635 165.5577 218.4225 236.3098 283.2619 329.8328 368.7345 412.8557 424.5819 457.2281 508.5933 594.0870 657.7862 673.7305 722.8619 761.3786 786.1856 807.2330 841.4572 870.4272 950.7863 966.8080 989.7922 1010.2371 1016.7592 1029.5495 1039.4733 1057.3099 1126.9433 1172.5573 1177.1902 1203.4993 1239.1564 1250.1736 1280.0868 1286.2395 1345.6080 1360.1728 1378.8613 1425.1339 1455.1302 1455.7191 1464.7270 1470.5292 1574.1034 1603.6286 3000.0681 3005.3429 3072.2529 3075.5897 3080.3653 3133.1320 3145.7916 3162.2499 3162.9215 3177.5622 9.5160 7.3774 2.2768 4.3116 4.9326 4.9699 5.5793 5.0494 5.1582 6.5340 4.5722 4.6428 2.6239 3.6589 4.3158 4.7805 6.1572 6.4676 4.3796 1.2905 1.1440 3.8164 4.4054 1.4426 1.4047 1.9290 1.3431 4.0519 3.5625 1.6170 2.1666 4.2308 1.6170 1.1056 1.2074 2.3973 1.3147 1.1647 1.3037 1.1761 1.2637 1.2870 4.5754 2.1620 1.3365 1.2048 1.3330 1.1979 6.1440 6.9507 1.0600 1.0595 1.0570 1.1045 1.1051 1.0869 1.0901 1.1119 1.0959 1.0995 0.0018 0.0056 0.0036 0.0179 0.0363 0.0803 0.1568 0.1661 0.2438 0.4188 0.3663 0.4663 0.2787 0.4507 0.6577 0.9941 1.5697 1.7297 1.3483 0.4408 0.4166 1.4652 1.8378 0.6440 0.7482 1.0623 0.7752 2.4364 2.1699 1.0098 1.3793 2.7866 1.2099 0.8956 0.9858 2.0458 1.1894 1.0725 1.2587 1.1464 1.3481 1.4028 5.1253 2.5871 1.6673 1.5042 1.6850 1.5263 8.9695 10.5314 5.6210 5.6383 5.8779 6.1554 6.1782 6.2866 6.3557 6.5511 6.4596 6.5406 0.3206 0.1602 0.7837 3.0130 2.2318 0.6471 7.1138 2.1006 7.1892 3.9833 12.0270 2.9796 5.7618 8.2292 0.3882 11.1799 9.9824 63.9204 5.2572 99.7513 5.5418 10.1381 7.4793 1.1229 1.1733 19.0580 1.4235 95.8910 42.7635 20.4703 2.9785 9.7917 2.4988 3.5855 10.2700 13.2098 4.7805 6.2874 3.9279 1.3410 5.5556 4.2950 1.7562 26.2780 19.8685 5.2409 19.4336 2.7129 11.7143 6.1635 23.1704 42.1161 11.5303 12.1243 14.6971 0.8997 6.9610 12.7809 15.0674 10.3748 17 17 8 6 6 6 6 6 6 6 6 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