Gaussian 09 GINC-KIMIK2033 CBGUSER 000137265 EM64L-G09RevD.01 12-Jul-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 301.45660959999987 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9668.inp" -scrdir="/scratch/" chk=000137265.chk nprocshared=4 mem=7GB #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 000137265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 16 17 17 17 15 15 15 16 9 16 21 11 12 11 13 15 18 14 19 14 20 22 17 1.7784 1.7785 1.7823 1.3659 1.3658 1.365 1.229 1.3952 1.4062 1.0179 1.395 1.395 1.3949 1.3949 1.4915 1.0878 1.3948 1.0806 1.3948 1.0865 1.0862 1.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 8 8 11 11 11 13 9 9 10 9 9 14 10 10 14 12 12 13 4 4 4 5 5 6 7 7 8 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 21 21 11 12 12 13 15 15 10 18 18 14 19 19 14 20 20 13 22 22 5 6 10 6 10 10 8 17 17 2 3 16 3 16 16 128.6391 115.2605 116.1004 120.0431 119.961 119.9959 120.0039 120.0025 119.9936 119.992 120.2508 119.7571 120.0083 124.4763 115.5154 120.0055 121.0824 118.9122 119.9944 120.0678 119.9378 105.1112 105.5514 113.6265 105.5648 113.593 112.6193 125.2224 121.9355 112.8422 110.9739 109.1346 108.8615 109.1235 108.8573 109.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 21 21 9 9 21 21 8 8 12 12 8 8 11 11 13 13 15 15 11 11 15 15 11 11 11 13 13 13 9 9 19 19 10 10 20 20 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 9 9 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 11 12 11 12 7 17 7 17 10 18 10 18 14 19 14 19 9 18 9 18 14 20 14 20 4 5 6 4 5 6 13 22 13 22 12 22 12 22 1 2 3 1 2 3 -179.9421 0.0579 0.0264 -179.9736 -0.0165 -179.9981 -179.9848 0.0336 179.9953 0.0048 -0.0047 -179.9952 -179.9953 0.0181 0.0047 -179.9819 0.0047 179.9953 -179.9775 0.013 -0.0047 -179.9987 179.9775 -0.0164 179.9751 -59.9224 60.0229 -0.0071 120.0953 -119.9594 -0.0047 -179.9953 179.9831 -0.0074 0.0047 179.9953 179.9988 -0.0107 -119.9848 118.925 -0.5219 59.9975 -61.0927 179.4604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 7750 NPrTT= 38595 LenC2= 6317 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00146 0.00958 0.01556 0.01668 0.01832 0.02026 0.02043 0.02099 0.02157 0.02164 0.02180 0.02272 0.02408 0.04013 0.08328 0.10318 0.10563 0.10987 0.14470 0.15268 0.15868 0.15925 0.15989 0.16256 0.20417 0.21187 0.22025 0.23066 0.23352 0.23457 0.23832 0.24837 0.24985 0.25192 0.26301 0.26462 0.27353 0.27715 0.30210 0.34522 0.34976 0.35073 0.35256 0.35799 0.36815 0.40948 0.41937 0.42881 0.43303 0.44026 0.44928 0.46230 0.46424 0.46528 0.48264 0.49358 0.51731 0.58720 0.89011 RFO step: Lambda=-7.59819557D-09. 1 2 3 0.00184437 0.00000374 0.00000000 0.00000353 0.00000006 0.00000006 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 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 3.58430 3.53372 3.46051 2.67875 2.69046 2.67307 2.37582 2.69174 2.60619 1.93865 2.67936 2.68298 2.65939 2.67511 2.84029 2.07044 2.66724 2.06185 2.66330 2.06720 2.06812 2.96445 2.22093 2.02963 2.03242 2.03773 2.15115 2.09429 2.11007 2.09362 2.07924 2.09006 2.10562 2.08747 2.08044 2.09225 2.11049 2.07330 2.10062 2.10924 2.11820 2.07781 2.08717 1.84092 1.86245 1.96343 1.85091 1.96418 1.97224 2.20558 2.08509 1.99099 1.88097 1.89379 1.96610 1.91839 1.87418 1.92962 -3.13239 0.00549 0.03225 -3.11305 -0.03606 3.04537 3.08245 -0.11930 3.13402 0.00234 -0.00399 -3.13568 -3.13305 0.00757 0.00472 -3.13785 0.00154 3.13333 3.11864 -0.03275 0.00014 -3.13402 -3.11716 0.03186 2.35339 -1.85310 0.24286 -0.81226 1.26443 -2.92279 -0.00306 3.13837 3.13952 -0.00223 0.00063 -3.14080 3.13476 -0.00667 -2.67169 1.54326 -0.54956 0.52553 -1.54270 2.64767 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00011 0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00007 -0.00006 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00015 0.00016 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00006 0.00005 0.00003 -0.00012 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00029 -0.00034 -0.00017 -0.00021 0.00013 0.00014 0.00000 0.00002 0.00003 0.00004 0.00008 0.00009 -0.00001 -0.00002 -0.00006 -0.00007 -0.00001 -0.00003 -0.00036 -0.00037 -0.00006 0.00004 0.00029 0.00038 0.00440 0.00452 0.00434 0.00406 0.00418 0.00400 -0.00001 -0.00005 0.00000 -0.00005 0.00007 0.00011 -0.00003 0.00002 0.00009 0.00006 0.00010 0.00007 0.00004 0.00009 -0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00006 -0.00008 -0.00001 -0.00004 -0.00007 0.00000 -0.00008 -0.00001 0.00007 0.00008 0.00009 0.00009 0.00002 -0.00005 -0.00002 -0.00009 0.00003 0.00005 0.00008 0.00010 0.00016 0.00020 0.00019 0.00012 0.00016 0.00015 -0.00003 0.00001 -0.00004 0.00001 -0.00003 -0.00008 -0.00005 -0.00010 0.00005 0.00008 0.00004 0.00007 0.00010 0.00006 -0.00002 0.00001 0.00001 -0.00010 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00018 0.00017 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00007 0.00005 0.00004 -0.00012 0.00005 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00028 -0.00031 -0.00020 -0.00023 0.00007 0.00006 -0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00008 0.00006 0.00006 0.00002 0.00003 0.00001 -0.00008 -0.00038 -0.00046 -0.00002 0.00009 0.00036 0.00048 0.00457 0.00472 0.00453 0.00419 0.00434 0.00415 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00004 -0.00007 -0.00008 0.00014 0.00013 0.00014 0.00015 0.00014 0.00015 3.58428 3.53373 3.46052 2.67865 2.69046 2.67318 2.37582 2.69175 2.60619 1.93865 2.67933 2.68301 2.65943 2.67507 2.84028 2.07045 2.66721 2.06185 2.66333 2.06719 2.06812 2.96446 2.22094 2.02962 2.03241 2.03776 2.15112 2.09430 2.11008 2.09344 2.07941 2.09004 2.10562 2.08748 2.08044 2.09223 2.11051 2.07330 2.10060 2.10926 2.11819 2.07783 2.08716 1.84099 1.86251 1.96347 1.85079 1.96423 1.97216 2.20559 2.08509 1.99098 1.88097 1.89379 1.96610 1.91840 1.87417 1.92962 -3.13267 0.00519 0.03205 -3.11329 -0.03599 3.04543 3.08245 -0.11932 3.13399 0.00238 -0.00399 -3.13560 -3.13299 0.00763 0.00474 -3.13782 0.00155 3.13326 3.11826 -0.03321 0.00012 -3.13393 -3.11680 0.03234 2.35795 -1.84838 0.24739 -0.80808 1.26877 -2.91864 -0.00310 3.13834 3.13947 -0.00227 0.00068 -3.14076 3.13469 -0.00675 -2.67156 1.54339 -0.54942 0.52568 -1.54256 2.64781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.008904 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007435e-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 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 16 17 17 17 15 15 15 16 9 16 21 11 12 11 13 15 18 14 19 14 20 22 17 1.8967 1.87 1.8312 1.4175 1.4237 1.4145 1.2572 1.4244 1.3791 1.0259 1.4179 1.4198 1.4073 1.4156 1.503 1.0956 1.4114 1.0911 1.4094 1.0939 1.0944 1.5687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 16 8 8 11 11 11 13 9 9 10 9 9 14 10 10 14 12 12 13 4 4 4 5 5 6 7 7 8 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 21 21 11 12 12 13 15 15 10 18 18 14 19 19 14 20 20 13 22 22 5 6 10 6 10 10 8 17 17 2 3 16 3 16 16 127.2497 116.289 116.4492 116.7536 123.252 119.9941 120.8983 119.9554 119.1317 119.7515 120.643 119.603 119.2005 119.8773 120.9222 118.7911 120.3568 120.8507 121.364 119.0498 119.5862 105.477 106.7107 112.4963 106.0494 112.5395 113.0012 126.3705 119.4666 114.0754 107.7715 108.5064 112.649 109.9159 107.3826 110.5589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 16 16 21 21 9 9 21 21 8 8 12 12 8 8 11 11 13 13 15 15 11 11 15 15 11 11 11 13 13 13 9 9 19 19 10 10 20 20 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 9 9 9 9 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 11 12 11 12 7 17 7 17 10 18 10 18 14 19 14 19 9 18 9 18 14 20 14 20 4 5 6 4 5 6 13 22 13 22 12 22 12 22 1 2 3 1 2 -179.4727 0.3148 1.8478 -178.3647 -2.066 174.487 176.6116 -6.8354 179.5664 0.1338 -0.2284 -179.661 -179.5106 0.4336 0.2703 -179.7855 0.0883 179.5268 178.685 -1.8765 0.0082 -179.5661 -178.6 1.8257 134.8392 -106.175 13.915 -46.5393 72.4465 -167.4635 -0.1755 179.8155 179.881 -0.128 0.0364 -179.9546 179.6085 -0.3824 -153.0767 88.4221 -31.4875 30.1109 -88.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.45660959999987 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930905 0.000000 2.901249 2.901130 0.000000 8.641628 8.656796 10.032714 0.000000 7.295047 7.736339 9.194342 2.168831 0.000000 7.700476 7.292698 9.177576 2.174531 2.174615 0.000000 3.639613 3.631850 2.854040 7.677484 7.239387 7.218099 0.000000 3.056202 3.068024 4.001027 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6.736173 7.657099 8.865335 2.272313 2.267475 0.000000 4.023830 3.437264 2.991213 7.680390 7.521800 7.129570 0.000000 3.004276 3.446720 4.003049 5.971238 5.732367 4.984827 2.353518 0.000000 4.357726 4.663279 5.263952 4.779011 4.626431 4.190225 2.989578 1.424410 0.000000 6.297967 6.819272 7.667914 2.428760 2.434457 2.433402 5.372949 3.717774 2.443584 0.000000 4.898763 5.544886 6.402781 3.606366 3.417549 2.776509 4.383325 2.420234 1.417858 1.407287 0.000000 5.458377 5.356284 5.693316 5.052140 5.032065 5.060266 2.906729 2.502493 1.419770 2.825982 2.457384 0.000000 7.113943 7.321768 7.982953 2.914458 3.126260 3.728557 5.342769 4.260663 2.837868 1.415609 2.455691 2.459503 0.000000 6.739486 6.669718 7.094608 4.270624 4.402934 4.857934 4.268595 3.771040 2.441971 2.431458 2.817178 1.411445 1.409359 0.000000 7.175315 7.918313 8.909557 1.417535 1.423729 1.414526 6.802074 4.939248 3.821483 1.503015 2.520284 4.328748 2.516861 3.805018 0.000000 2.889644 2.776757 2.798543 7.233062 7.014475 6.359671 1.257230 1.379135 2.511789 4.945197 3.739379 3.039002 5.246380 4.445571 6.253654 0.000000 1.896730 1.869965 1.831223 8.378408 8.128997 7.204077 2.445783 2.475482 3.856350 6.187534 4.856954 4.583571 6.677587 5.979065 7.353331 1.568717 0.000000 4.481279 5.458995 6.468342 3.891885 3.591831 2.397014 4.899074 2.638122 2.189580 2.168912 1.095628 3.454492 3.443143 3.912721 2.721803 4.015701 4.824958 0.000000 5.495265 5.103332 5.143036 6.114543 6.089624 6.121093 2.195272 2.755260 2.179347 3.917057 3.444783 1.091085 3.449307 2.182975 5.419794 2.757616 4.309101 4.356115 0.000000 8.191242 8.376317 9.051856 2.689031 3.096680 4.093944 6.357823 5.354307 3.931756 2.183077 3.445431 3.451785 1.093914 2.182689 2.725472 6.325391 7.768401 4.342817 4.355650 0.000000 2.405151 3.428405 4.205195 6.033926 5.717025 4.689324 3.223286 1.025888 2.091840 3.945014 2.540978 3.391165 4.772082 4.533749 4.928762 2.053000 2.532441 2.307681 3.764325 5.844389 0.000000 7.614898 7.352185 7.627959 4.957939 5.166304 5.837311 4.698885 4.661409 3.430541 3.425049 3.911572 2.165639 2.169579 1.094400 4.683847 5.124059 6.686577 5.007118 2.503618 2.510701 5.503812 0.000000 0.7068196 0.1361760 0.1260974 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= 192 192 192 193 193 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 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 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 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 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 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= 7750 NPrTT= 38595 LenC2= 6264 LenP2D= 19782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2154.17422035531 -2153.05269751032 1.121522844986 -2154.02245294885 -0.969755438527 -2154.49112952392 -0.468676575076 -2154.49040598975 0.000723534170 -2154.50880108290 -0.018395093143 -2154.51020082189 -0.001399738991 -2154.51054514184 -0.000344319954 -2154.51056198182 -0.000016839982 -2154.51056709353 -0.000005111708 -2154.51076931902 -0.000202225493 -2154.51076960834 -0.000000289313 -2154.51076950907 0.000000099270 -2154.51076973985 -0.000000230784 -2154.51076974721 -0.000000007361 -2154.51076974797 -0.000000000761 -2154.51076974804 -0.000000000063 -2154.51076974810 -0.000000000065 -2154.51076975 18 2.148526470653e+03 -8.241885722462e+03 2.367885509708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78639455e-01 -2.58696855e-02 -3.44569795e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.002747657 -0.026341861 -0.033156017 -0.002564666 -0.025734049 0.033388761 0.025205188 0.014793256 -0.000254100 -0.031527552 0.027375457 0.000537133 0.004182929 -0.026994200 -0.037944845 0.002954876 -0.027566854 0.038724486 0.005813033 0.035704985 0.000083662 0.023011417 -0.010540391 0.000144898 0.010032491 0.009333531 0.000077802 -0.002240373 0.003002973 -0.001160846 -0.002085143 -0.015552044 -0.000029675 -0.004864485 0.028034782 -0.000022766 -0.014163138 0.011467957 -0.000059470 -0.001693316 -0.000668588 0.000044763 0.016238640 0.017794127 -0.000109901 -0.033646044 -0.019873144 -0.000130347 0.000899882 0.017615571 -0.000066543 0.000858675 -0.006444467 -0.000008944 0.010923859 -0.003767100 0.000008380 -0.005900549 -0.000810523 -0.000024687 0.001278225 -0.005972791 -0.000050830 0.000033707 0.005143373 0.000009086 0.038724486 0.015989457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2154.53432482166 -2154.53447692098 -0.000152099316 -2154.53447722310 -0.000000302121 -2154.53453151270 -0.000054289595 -2154.53452870088 0.000002811817 -2154.53453232167 -0.000003620797 -2154.53453214463 0.000000177044 -2154.53453242800 -0.000000283373 -2154.53453243124 -0.000000003234 -2154.53453243125 -0.000000000012 -2154.53453243132 -0.000000000071 -2154.53453243 11 2.147239569096e+03 -8.169749621761e+03 2.332700133539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74388 1.22395 0.97506 1.01090 1.09436 0.91401 1.80157 1.78578 1.79905 0.22732 0.22908 0.22763 0.90859 0.70226 0.87610 0.92936 0.62394 0.85788 0.74388 1.22395 0.97506 1.01104 1.09755 0.91135 1.80268 1.80259 1.78095 0.22724 0.22714 0.22952 0.92351 0.92347 0.64042 0.93536 0.92732 0.49642 0.74388 1.22395 0.97509 1.01073 1.10125 0.90391 1.78728 1.80021 1.79882 0.22860 0.22718 0.22737 0.72606 0.89495 0.87634 0.62380 0.85246 0.83140 1.13103 0.86124 1.03094 0.91381 1.25045 1.38856 1.26862 0.40082 0.49314 0.42314 1.13104 0.86124 1.03156 0.91353 1.34525 1.40877 1.15055 0.45760 0.50455 0.35773 1.13102 0.86124 1.03037 0.91206 1.40294 1.11095 1.39727 0.49402 0.33019 0.49719 1.13256 0.85911 0.98052 0.86104 1.30284 1.04018 1.02430 0.41541 0.20622 0.36896 1.15912 0.83112 0.82479 0.74232 0.96521 1.00896 1.15193 0.09312 0.19173 0.46370 1.17438 0.81409 0.76635 0.29038 0.82671 0.93473 0.81368 -0.11183 -0.24244 0.19990 1.17429 0.81406 0.75749 0.38669 0.88872 0.91459 0.82832 -0.19775 -0.14362 0.22839 1.17431 0.81400 0.74390 0.61573 0.90871 0.94636 0.78045 0.14987 0.21366 0.24172 1.17437 0.81406 0.75513 0.56556 0.96259 0.90828 0.74813 0.09723 0.09243 0.22268 1.17438 0.81406 0.75409 0.55863 0.95639 0.90376 0.75378 0.18290 0.02757 0.22229 1.17441 0.81410 0.75694 0.53659 0.91113 0.95146 0.74335 -0.06371 0.13440 0.23658 1.17489 0.81370 0.81508 0.36179 0.83320 0.75825 0.69091 0.10538 0.10662 0.08114 1.17449 0.81420 0.78666 0.18215 0.85870 0.86391 0.77173 -0.01266 -0.01426 0.15388 1.17493 0.81352 0.71144 1.09364 0.84230 0.77306 0.75112 0.20868 0.20304 0.18075 0.51016 0.22535 0.50467 0.18200 0.51122 0.22194 0.48460 0.18466 0.51351 0.24286 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 Cl F F F O N C C C C C C C C C H H H H H 0.069280 0.120529 0.166717 -0.161743 -0.161819 -0.167258 -0.191136 -0.432001 0.534052 0.348823 -0.588698 -0.340461 -0.347838 -0.195250 0.259036 0.421199 -0.752463 0.264498 0.313326 0.266841 0.330738 0.243630 0.00000 9.23984137e-02 1.60455736e-01 -6.38243927e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2349 0.4078 -0.0162 0.4709 -136.4766 -113.2668 -119.8331 -11.7486 -1.5907 0.0786 -13.2845 9.9254 3.3591 -11.7486 -1.5907 0.0786 -250.6881 79.8450 -9.1776 -113.8006 44.8033 -8.0224 -80.8357 16.9886 -6.3268 -0.4666 -8181.6631 -1232.4986 -522.2749 193.0308 -177.0432 218.3063 13.5540 -114.4007 -4.9969 -1574.9655 -1421.2370 -315.4615 -14.0796 -46.0190 95.8884 0 -2154.5345324 7.795E-9 8.106E-6 -9.8766675,7.3792713,2.4973962,-8.7348016,-1.1826363,0.058433 C01 [X(C9H5Cl3F3N1O1)] 0.0923984 0.1604557 -0.0063824 @ 0.000004351 0.000006650 -0.000004824 -0.000000267 -0.000001034 -0.000000323 0.000000836 0.000007383 0.000001798 -0.000014733 -0.000001925 0.000002082 0.000020032 -0.000002847 0.000017915 0.000006283 -0.000020933 -0.000001045 -0.000001622 0.000000456 0.000005236 0.000003705 0.000004694 0.000001066 -0.000010121 -0.000009433 -0.000001289 -0.000006657 0.000004559 -0.000007018 0.000007802 -0.000001218 0.000000193 -0.000007316 0.000007905 0.000008100 -0.000003591 -0.000007817 0.000000806 0.000008620 0.000000950 0.000007212 -0.000002722 0.000014193 -0.000037731 -0.000003337 0.000006957 0.000000763 0.000001556 0.000000480 -0.000000635 0.000001318 -0.000002395 -0.000007489 -0.000000335 -0.000000879 0.000005032 -0.000000932 -0.000005228 0.000004679 0.000002046 0.000001486 -0.000002299 -0.000004914 -0.000002003 0.000007771 301.45660959999987 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137265 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H5Cl3F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.45660959999987 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5637.inp" -scrdir="/scratch/" chk=000137265-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 000137265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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| 0.000116 0.000038 0.114890 0.029601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.811025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.2753197219 204 464 204 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 301.45660959999987 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042940 0.000000 3.025874 3.030359 0.000000 8.345893 8.731115 9.971164 0.000000 7.815947 8.929894 9.555405 2.261308 0.000000 6.736173 7.657099 8.865335 2.272313 2.267475 0.000000 4.023830 3.437264 2.991213 7.680389 7.521800 7.129570 0.000000 3.004276 3.446720 4.003049 5.971238 5.732367 4.984826 2.353518 0.000000 4.357727 4.663280 5.263953 4.779011 4.626431 4.190225 2.989578 1.424410 0.000000 6.297967 6.819273 7.667914 2.428760 2.434457 2.433402 5.372949 3.717774 2.443584 0.000000 4.898764 5.544886 6.402781 3.606366 3.417549 2.776509 4.383325 2.420234 1.417857 1.407286 0.000000 5.458378 5.356284 5.693316 5.052140 5.032065 5.060266 2.906728 2.502494 1.419770 2.825983 2.457385 0.000000 7.113944 7.321769 7.982954 2.914457 3.126260 3.728557 5.342770 4.260663 2.837868 1.415609 2.455691 2.459504 0.000000 6.739487 6.669719 7.094608 4.270623 4.402934 4.857934 4.268595 3.771041 2.441971 2.431459 2.817179 1.411445 1.409359 0.000000 7.175315 7.918313 8.909557 1.417534 1.423729 1.414526 6.802075 4.939248 3.821483 1.503015 2.520284 4.328748 2.516861 3.805019 0.000000 2.889645 2.776758 2.798544 7.233061 7.014475 6.359671 1.257230 1.379135 2.511789 4.945197 3.739378 3.039002 5.246381 4.445571 6.253654 0.000000 1.896730 1.869964 1.831224 8.378407 8.128997 7.204076 2.445783 2.475482 3.856350 6.187533 4.856954 4.583570 6.677587 5.979065 7.353330 1.568717 0.000000 4.481280 5.458996 6.468343 3.891884 3.591830 2.397013 4.899074 2.638122 2.189580 2.168911 1.095628 3.454493 3.443142 3.912722 2.721802 4.015701 4.824958 0.000000 5.495266 5.103332 5.143037 6.114542 6.089624 6.121093 2.195272 2.755261 2.179347 3.917057 3.444782 1.091084 3.449307 2.182975 5.419794 2.757616 4.309101 4.356115 0.000000 8.191243 8.376317 9.051857 2.689030 3.096680 4.093944 6.357823 5.354308 3.931756 2.183077 3.445431 3.451785 1.093914 2.182690 2.725472 6.325391 7.768400 4.342816 4.355650 0.000000 2.405151 3.428406 4.205196 6.033925 5.717025 4.689324 3.223286 1.025888 2.091840 3.945014 2.540977 3.391165 4.772082 4.533749 4.928762 2.053001 2.532441 2.307682 3.764325 5.844389 0.000000 7.614899 7.352186 7.627959 4.957938 5.166303 5.837311 4.698884 4.661409 3.430540 3.425048 3.911571 2.165639 2.169579 1.094400 4.683847 5.124059 6.686576 5.007118 2.503618 2.510701 5.503812 0.000000 C9H5Cl3F3NO 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 0 301.45660959999987 AuxInfo=1/0/N:14,13,12,11,10,9,16,17,15,1,2,3,4,5,6,8,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:22ClClClFFFO1NC3C3C3C3C3C3CC3CHHHHH/rB:;;;;;;;s8;;s9s10;s9;s10;s12s13;s4s5s6s10;s7s8;s1s2s3s16;s11;s12;s13;s8;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7068195 0.1361760 0.1260974 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= 7750 NPrTT= 38595 LenC2= 6264 LenP2D= 19782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2154.18824522033 -2152.82650944130 1.361735779034 -2153.93240727437 -1.105897833071 -2154.50224532485 -0.569838050488 -2154.49516906259 0.007076262260 -2154.50994668678 -0.014777624190 -2154.53395833924 -0.024011652452 -2154.53435833261 -0.000399993378 -2154.53442417045 -0.000065837839 -2154.53443565586 -0.000011485404 -2154.53452656270 -0.000090906843 -2154.53452651234 0.000000050359 -2154.53452652207 -0.000000009724 -2154.53452685364 -0.000000331575 -2154.53452693318 -0.000000079540 -2154.53452693603 -0.000000002852 -2154.53452693619 -0.000000000156 -2154.53452693617 0.000000000015 -2154.53452693618 -0.000000000002 -2154.53452694 19 2.147239517088e+03 -8.169749316526e+03 2.332699952780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938924. 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= 20910 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= 1.41D-14 1.45D-09 XBig12= 4.21D+02 1.38D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.41D-14 1.45D-09 XBig12= 1.14D+02 2.39D+00. 66 vectors produced by pass 2 Test12= 1.41D-14 1.45D-09 XBig12= 6.94D-01 1.35D-01. 66 vectors produced by pass 3 Test12= 1.41D-14 1.45D-09 XBig12= 1.01D-03 4.64D-03. 64 vectors produced by pass 4 Test12= 1.41D-14 1.45D-09 XBig12= 6.97D-07 8.80D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.45D-09 XBig12= 1.10D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.45D-09 XBig12= 3.06D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.730 -0.182 140.065 -2.836 0.896 88.463 344.347 26.056 309.771 -8.333 2.317 161.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.300S 2017-07-12T03:14:00.000+02:00 -100.75064 -100.74531 -100.74531 -24.31840 -24.31336 -24.30961 -18.79356 -14.09192 -10.16487 -10.10492 -10.06657 -9.99922 -9.96795 -9.95607 -9.94760 -9.94478 -9.94228 -9.22929 -9.22390 -9.22379 -7.05547 -7.05100 -7.05057 -7.04152 -7.04080 -7.03548 -7.03542 -7.03534 -7.03496 -1.19868 -1.12513 -1.11737 -1.01140 -0.91704 -0.87622 -0.82443 -0.78790 -0.78611 -0.74813 -0.72860 -0.66292 -0.65728 -0.60438 -0.59942 -0.56493 -0.54221 -0.52520 -0.52438 -0.50330 -0.48015 -0.47011 -0.46408 -0.44309 -0.44147 -0.42405 -0.41542 -0.40441 -0.40034 -0.39833 -0.37834 -0.37639 -0.36888 -0.36205 -0.36050 -0.35315 -0.34480 -0.33086 -0.32856 -0.32160 -0.31323 -0.30119 -0.29776 -0.28858 -0.27148 -0.25799 -0.24157 -0.11930 -0.11672 -0.09180 -0.07395 -0.06299 -0.01355 0.01976 0.02832 0.03578 0.03748 0.06998 0.08828 0.09463 0.11721 0.12655 0.13933 0.15270 0.16285 0.17918 0.19300 0.22240 0.22677 0.22755 0.24867 0.24960 0.26515 0.27635 0.27898 0.29216 0.29518 0.30009 0.30500 0.32196 0.32936 0.34405 0.35739 0.35882 0.36424 0.37049 0.38703 0.39765 0.40166 0.41262 0.42430 0.43420 0.45828 0.46350 0.49399 0.51859 0.53695 0.54198 0.57139 0.58088 0.59058 0.59957 0.60191 0.62193 0.64006 0.64778 0.66964 0.68306 0.69577 0.70023 0.71321 0.73104 0.74466 0.74767 0.75837 0.76455 0.77310 0.82030 0.84336 0.85791 0.87225 0.89813 0.91625 0.93092 0.93562 0.94235 0.96419 0.98297 1.00161 1.01028 1.02214 1.03111 1.06658 1.07539 1.11937 1.14425 1.17319 1.18706 1.29316 1.31047 1.38408 1.43986 1.65167 1.77181 1.84408 2.16955 5.82528 5.82877 5.84811 5.85347 5.86432 5.87406 5.87701 5.87851 5.88926 8.55926 8.67255 8.70756 22.20389 22.35582 22.38825 22.47320 22.52459 22.52707 22.61221 22.66141 22.73902 31.45340 41.49903 52.89235 52.92258 53.04892 217.43471 217.55431 217.58870 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 Cl F F F O N C C C C C C C C C H H H H H 0.069303 0.120523 0.166719 -0.161750 -0.161820 -0.167246 -0.191080 -0.432018 0.534133 0.348683 -0.588839 -0.340348 -0.347714 -0.195244 0.259078 0.421052 -0.752463 0.264554 0.313299 0.266808 0.330744 0.243628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl F F F O N C C C C C C C C C 0.069303 0.120523 0.166719 -0.161750 -0.161820 -0.167246 -0.191080 -0.101274 0.534133 0.348683 -0.324285 -0.027049 -0.080907 0.048384 0.259078 0.421052 -0.752463 0.00000 8.42082885e-02 1.64509235e-01 -1.31769163e-02 2.05729840e+02 -1.81780757e-01 1.40065240e+02 -2.83638473e+00 8.95634243e-01 8.84632153e+01 -2.9296 -0.0010 0.0013 0.0017 1.6850 8.0455 15.2501 19.7206 43.0326 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 14.3446 19.4846 43.0157 63.9751 69.4330 130.2552 146.9926 162.5628 181.7222 206.5485 243.7070 262.2108 280.6222 286.3098 308.9684 345.0452 345.9367 377.2056 402.6018 427.3111 487.4465 520.5129 553.4699 604.2206 609.5786 621.2920 682.8192 698.1026 713.6659 729.6370 761.4200 777.4945 815.5981 871.7642 905.1787 936.3340 945.3049 985.2375 991.7061 1004.9352 1017.7835 1056.5724 1110.1349 1165.7486 1192.7016 1237.6634 1303.3264 1321.5598 1390.9781 1429.2507 1484.0795 1534.1200 1603.3028 1626.3916 1636.5362 3148.4980 3154.2485 3175.3630 3199.8611 3477.7961 19.4153 17.2411 9.7382 6.4675 15.0507 7.2273 15.8923 11.5598 13.0448 13.1480 9.0524 12.2717 11.0342 8.7687 6.8545 16.1795 10.3975 18.7991 8.1055 5.0983 4.8657 10.9680 8.3476 10.0222 11.2413 4.2873 8.8927 2.0274 1.7112 4.1018 10.8825 10.5952 1.4320 6.3913 1.5648 1.3909 10.1997 6.1909 10.9880 1.3405 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