Gaussian 09 GINC-KIMIK2019 CBGUSER 000073843 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 143.54930000000002 0 1 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7277.inp" -scrdir="/scratch/" chk=000073843.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 000073843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 3 5 6 9 11 12 7 8 10 7 13 8 14 15 16 17 18 19 20 21 1.7781 1.4911 1.3948 1.395 1.5266 1.0973 1.0973 1.3949 1.3948 1.4912 1.3948 1.0869 1.3949 1.0867 1.0867 1.0868 1.0953 1.0945 1.0952 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 9 9 11 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 3 3 3 17 17 18 1 1 1 4 4 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 9 11 12 11 12 12 8 10 10 7 13 13 8 14 14 5 15 15 6 16 16 17 18 19 18 19 19 4 20 21 20 21 21 120.0032 119.9985 119.9983 112.3695 109.9566 109.9521 109.3598 109.3597 105.6178 119.9999 119.9966 120.0035 120.0032 120.7045 119.2922 119.9944 120.7107 119.2947 120.0005 120.708 119.2914 120.0038 120.7121 119.2841 111.1967 110.1838 111.193 108.1159 107.9134 108.1192 110.7099 108.0826 108.0826 111.3137 111.3114 107.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 2 11 11 11 12 12 12 8 8 10 10 7 7 10 10 7 7 7 8 8 8 2 2 13 13 2 2 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 11 12 9 11 12 7 13 7 13 8 14 8 14 17 18 19 17 18 19 17 18 19 5 15 5 15 6 16 6 16 1 20 21 1 20 21 4 15 4 15 4 16 4 16 -89.9721 32.0883 147.9708 89.9957 -147.9438 -32.0614 179.9726 0.1088 0.0048 -179.859 -179.9631 -0.106 0.0047 179.8618 -60.1355 -179.9956 60.1425 177.4659 57.6058 -62.2561 62.2574 -57.6028 -177.4647 0.0047 179.894 179.9905 -0.1202 0.0048 -179.9007 -179.9809 0.1136 90.0059 -30.2391 -149.7508 -90.0084 149.7467 30.235 -0.0096 -179.9005 179.8561 -0.0347 -0.0096 179.8973 -179.8687 0.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3515 LenP2D= 12239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.99D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00883 0.00884 0.01602 0.01685 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02187 0.04274 0.04729 0.05571 0.05604 0.05637 0.07275 0.09359 0.12802 0.14394 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16071 0.16093 0.18055 0.22000 0.22014 0.22386 0.22977 0.24251 0.24976 0.24999 0.29823 0.33261 0.33987 0.34011 0.34203 0.34212 0.34222 0.34245 0.34416 0.34523 0.35180 0.35185 0.35193 0.35459 0.42134 0.42708 0.46478 0.46488 0.46979 0.48424 RFO step: Lambda=-1.00356534D-05. 1 2 3 0.00295517 0.00000720 0.00000000 0.00001488 0.00001441 0.00001441 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D45 3.64040 2.87697 2.68392 2.68389 2.93680 2.09183 2.09182 2.68272 2.68273 2.83022 2.66394 2.07388 2.66394 2.07389 2.07327 2.07326 2.08861 2.08941 2.08861 2.07730 2.07730 2.11123 2.11125 2.05992 1.95441 1.91781 1.91781 1.90117 1.90118 1.86938 2.06744 2.10786 2.10785 2.11318 2.08051 2.08948 2.11320 2.08049 2.08947 2.10632 2.08290 2.09396 2.10630 2.08289 2.09399 1.93476 1.93383 1.93476 1.89017 1.87833 1.89016 1.95183 1.80392 1.80393 1.97498 1.97498 1.93943 -1.54893 0.56633 2.61899 1.54932 -2.61860 -0.56594 3.09474 -0.05366 -0.00475 3.13003 -3.09475 0.05364 0.00475 -3.13005 -1.04250 3.14153 1.04240 3.11585 1.01670 -1.08244 1.08234 -1.01681 -3.11594 0.00171 3.14050 3.13440 -0.00999 -0.00172 -3.14050 -3.13441 0.01000 1.57529 -0.45336 -2.67923 -1.57541 2.67912 0.45325 0.00157 -3.13720 -3.13317 0.01124 -0.00157 3.13720 3.13320 -0.01122 0.00109 -0.00052 -0.00053 -0.00052 -0.00018 -0.00017 -0.00017 -0.00035 -0.00036 -0.00039 0.00002 -0.00026 0.00002 -0.00026 -0.00020 -0.00020 -0.00022 -0.00021 -0.00022 -0.00009 -0.00009 -0.00019 -0.00019 0.00038 0.00009 0.00003 0.00003 0.00000 0.00001 -0.00018 0.00014 -0.00007 -0.00007 -0.00019 0.00023 -0.00004 -0.00020 0.00023 -0.00004 -0.00006 0.00014 -0.00008 -0.00006 0.00014 -0.00008 0.00007 0.00010 0.00007 -0.00011 -0.00004 -0.00011 -0.00038 0.00001 0.00001 0.00038 0.00038 -0.00050 -0.00006 0.00003 -0.00015 0.00006 0.00015 -0.00003 0.00011 0.00014 0.00002 0.00004 -0.00011 -0.00014 -0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00013 -0.00010 -0.00008 0.00008 0.00010 0.00013 -0.00002 0.00000 0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00003 0.00005 0.00590 -0.00028 -0.00009 -0.00009 0.00006 -0.00017 -0.00017 0.00002 0.00003 -0.00188 -0.00045 -0.00005 -0.00045 -0.00005 -0.00008 -0.00008 -0.00012 -0.00013 -0.00012 -0.00044 -0.00044 0.00000 0.00001 -0.00003 -0.00066 0.00013 0.00013 -0.00005 -0.00005 0.00057 -0.00010 0.00005 0.00005 0.00003 -0.00022 0.00019 0.00003 -0.00022 0.00019 0.00003 -0.00025 0.00022 0.00003 -0.00026 0.00023 -0.00020 -0.00016 -0.00020 0.00024 0.00011 0.00024 -0.00108 -0.00267 -0.00267 0.00171 0.00170 0.00236 0.00033 -0.00010 0.00075 -0.00033 -0.00075 0.00009 -0.00079 -0.00108 -0.00015 -0.00044 0.00079 0.00107 0.00015 0.00044 0.00005 -0.00001 -0.00006 0.00036 0.00031 0.00025 -0.00026 -0.00031 -0.00037 0.00056 0.00007 -0.00009 -0.00057 -0.00056 -0.00008 0.00009 0.00057 0.00033 0.00332 -0.00266 -0.00033 0.00266 -0.00332 -0.00021 0.00028 0.00008 0.00057 0.00021 -0.00028 -0.00008 -0.00057 0.00287 -0.00134 -0.00092 -0.00091 -0.00041 -0.00032 -0.00032 -0.00053 -0.00054 -0.00036 0.00027 -0.00060 0.00028 -0.00061 -0.00043 -0.00043 -0.00046 -0.00044 -0.00046 0.00005 0.00006 -0.00064 -0.00065 0.00153 0.00139 0.00064 0.00063 0.00024 0.00024 -0.00336 0.00063 -0.00031 -0.00030 -0.00087 0.00135 -0.00047 -0.00088 0.00136 -0.00046 -0.00020 0.00088 -0.00067 -0.00019 0.00089 -0.00069 0.00065 0.00050 0.00065 -0.00097 0.00004 -0.00096 -0.00115 0.00062 0.00062 0.00179 0.00179 -0.00395 -0.00321 -0.00154 -0.00488 0.00321 0.00488 0.00154 0.00615 0.00780 -0.00003 0.00162 -0.00615 -0.00778 0.00003 -0.00160 -0.00042 0.00003 0.00048 -0.00230 -0.00185 -0.00140 0.00145 0.00190 0.00235 -0.00179 -0.00004 0.00116 0.00292 0.00179 0.00004 -0.00116 -0.00292 -0.00152 -0.00271 -0.00032 0.00151 0.00032 0.00271 0.00093 -0.00084 -0.00074 -0.00251 -0.00093 0.00084 0.00072 0.00249 0.00876 -0.00162 -0.00101 -0.00099 -0.00035 -0.00049 -0.00049 -0.00050 -0.00052 -0.00223 -0.00018 -0.00065 -0.00017 -0.00066 -0.00051 -0.00051 -0.00058 -0.00057 -0.00058 -0.00038 -0.00038 -0.00065 -0.00065 0.00149 0.00073 0.00076 0.00076 0.00018 0.00018 -0.00279 0.00053 -0.00026 -0.00025 -0.00083 0.00112 -0.00028 -0.00085 0.00113 -0.00028 -0.00017 0.00063 -0.00045 -0.00016 0.00063 -0.00046 0.00045 0.00033 0.00045 -0.00073 0.00015 -0.00072 -0.00223 -0.00204 -0.00204 0.00344 0.00344 -0.00168 -0.00288 -0.00163 -0.00413 0.00287 0.00412 0.00163 0.00536 0.00673 -0.00018 0.00118 -0.00536 -0.00671 0.00019 -0.00116 -0.00037 0.00003 0.00042 -0.00194 -0.00154 -0.00115 0.00119 0.00159 0.00198 -0.00123 0.00004 0.00107 0.00234 0.00124 -0.00004 -0.00107 -0.00235 -0.00118 0.00065 -0.00302 0.00118 0.00301 -0.00065 0.00072 -0.00056 -0.00065 -0.00193 -0.00073 0.00056 0.00063 0.00192 3.64916 2.87535 2.68291 2.68290 2.93645 2.09133 2.09133 2.68221 2.68222 2.82798 2.66377 2.07323 2.66377 2.07323 2.07276 2.07276 2.08803 2.08884 2.08803 2.07692 2.07692 2.11058 2.11060 2.06141 1.95514 1.91857 1.91857 1.90136 1.90136 1.86658 2.06796 2.10761 2.10760 2.11235 2.08163 2.08920 2.11235 2.08162 2.08920 2.10615 2.08352 2.09351 2.10614 2.08352 2.09352 1.93521 1.93416 1.93521 1.88944 1.87849 1.88944 1.94960 1.80188 1.80189 1.97842 1.97842 1.93774 -1.55181 0.56470 2.61486 1.55220 -2.61447 -0.56432 3.10011 -0.04693 -0.00494 3.13121 -3.10011 0.04693 0.00494 -3.13121 -1.04287 3.14156 1.04281 3.11391 1.01516 -1.08359 1.08353 -1.01522 -3.11397 0.00048 3.14054 3.13548 -0.00765 -0.00048 -3.14054 -3.13548 0.00765 1.57411 -0.45271 -2.68225 -1.57423 2.68213 0.45260 0.00229 -3.13776 -3.13383 0.00930 -0.00229 3.13776 3.13384 -0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001091 0.000207 0.009932 0.002956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369284e-05 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 3 5 6 9 11 12 7 8 10 7 13 8 14 15 16 17 18 19 20 21 1.9264 1.5224 1.4203 1.4203 1.5541 1.1069 1.1069 1.4196 1.4196 1.4977 1.4097 1.0974 1.4097 1.0975 1.0971 1.0971 1.1052 1.1057 1.1052 1.0993 1.0993 -DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 2 2 2 9 9 11 7 7 8 2 2 7 2 2 8 4 4 5 4 4 6 3 3 3 17 17 18 1 1 1 4 4 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 9 11 12 11 12 12 8 10 10 7 13 13 8 14 14 5 15 15 6 16 16 17 18 19 18 19 19 4 20 21 20 21 21 120.9645 120.9659 118.0247 111.9793 109.8824 109.8826 108.9292 108.9294 107.1073 118.4553 120.7717 120.771 121.0763 119.2042 119.7184 121.0775 119.2033 119.718 120.6832 119.3412 119.9753 120.6822 119.3409 119.9767 110.8537 110.8001 110.8537 108.2988 107.6206 108.2982 111.8314 103.3569 103.3573 113.158 113.1578 111.121 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005 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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 2 2 2 11 11 11 12 12 12 8 8 10 10 7 7 10 10 7 7 7 8 8 8 2 2 13 13 2 2 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 9 11 12 9 11 12 7 13 7 13 8 14 8 14 17 18 19 17 18 19 17 18 19 5 15 5 15 6 16 6 16 1 20 21 1 20 21 4 15 4 15 4 16 4 -88.7471 32.4485 150.0569 88.7698 -150.0346 -32.4262 177.3157 -3.0746 -0.2723 179.3374 -177.3158 3.0732 0.2722 -179.3388 -59.7309 179.9967 59.725 178.5249 58.2525 -62.0192 62.0137 -58.2587 -178.5304 0.0982 179.9377 179.588 -0.5725 -0.0984 -179.9372 -179.5882 0.5729 90.2576 -25.9757 -153.5087 -90.2644 153.5023 25.9693 0.0901 -179.7484 -179.5176 0.6439 -0.0897 179.7481 179.5192 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX 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0.04868 -0.12056 0.11455 0.23627 -0.33835 -0.12339 -0.09954 0.96528 0.16263 0.19901 0.22849 0.47816 -0.06545 0.85804 -0.04396 0.09004 0.05928 0.01993 -0.00697 0.00391 0.01653 0.01278 0.00037 0.00363 0.00404 -0.00549 -0.00349 0.00382 0.00322 -0.00292 0.00346 0.00000 0.00364 -0.00083 0.00062 0.00031 -0.00010 -0.00026 0.00122 0.00034 0.00027 -0.00007 -0.00035 0.00219 -0.00029 -0.01921 -0.00580 -0.00258 0.00292 0.00688 0.01617 -0.00158 0.01770 0.02102 0.02001 -0.02231 0.04441 -0.06569 -0.06261 -0.02314 -0.01875 -0.07693 0.00709 -0.02518 -0.04132 0.03202 0.01183 -0.00003 -0.08824 0.19498 0.03102 0.02056 0.04728 -0.08628 -0.18848 -0.50970 0.36830 -0.23732 0.04106 -0.94434 -0.14773 -0.25782 -0.03081 0.97467 -0.67095 0.24988 0.21116 0.15085 0.51751 0.35826 -1.07360 0.57060 0.09160 -0.60571 0.15870 -0.40412 -0.87782 -1.00116 -0.07862 -0.69065 0.56619 0.14106 0.45878 -0.49457 -0.32986 -0.39695 -0.50726 0.15157 -0.77384 -0.28079 0.99620 0.05852 0.15876 0.05347 -0.66909 0.15862 0.13823 -0.21032 -0.24698 0.02621 0.13830 0.23693 0.44439 0.70162 -0.23701 0.48640 0.25606 -1.49318 0.46119 -0.29107 -0.58613 0.16298 -0.48233 -0.52274 0.86822 0.96409 0.26321 -2.12515 -0.23490 -0.09613 -0.56428 -0.29346 0.41341 -1.14158 0.00391 -0.12275 -0.01235 -0.20807 0.01261 0.06010 -0.00319 -0.05636 -0.01267 -0.08085 0.00210 0.11688 0.08118 -0.03662 -0.02498 0.00441 0.00030 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22406 0.97364 1.01236 1.08013 0.92178 1.80043 1.80304 1.78527 0.22791 0.22751 0.22861 0.88943 0.92506 0.70301 0.93277 0.96460 0.56905 1.17437 0.81395 0.76174 0.35273 0.92187 0.92736 0.75384 -0.17303 -0.25366 0.19302 1.17420 0.81420 0.72399 0.66494 0.87893 0.93975 0.88541 0.11228 0.23408 0.11727 1.17434 0.81402 0.75629 0.33207 0.89466 0.93054 0.79122 -0.21902 -0.21780 0.22199 1.17435 0.81401 0.75232 0.53138 0.93076 0.93714 0.76883 0.10483 0.15399 0.24954 1.17435 0.81401 0.75233 0.53140 0.93072 0.93714 0.76879 0.10487 0.15407 0.24958 1.17436 0.81401 0.75418 0.52962 0.93445 0.93690 0.75936 0.08500 0.14451 0.23860 1.17436 0.81401 0.75417 0.52966 0.93443 0.93691 0.75936 0.08503 0.14445 0.23859 1.17423 0.81436 0.72896 0.66539 0.91991 0.92994 0.86924 0.21160 0.23983 0.12706 1.17426 0.81408 0.72225 0.88097 0.90557 0.98908 0.77992 0.14042 0.33313 0.09402 0.51803 0.26956 0.51804 0.26956 0.52057 0.23783 0.52062 0.23771 0.52036 0.23934 0.52033 0.23941 0.51447 0.26013 0.51575 0.26420 0.51449 0.26010 0.51391 0.21652 0.51390 0.21654 -1.7545 -0.0007 -1.6454 2.4054 -67.2923 -61.2413 -71.2512 -0.0024 -6.1794 -0.0034 -0.6974 5.3537 -4.6563 -0.0024 -6.1794 -0.0034 -89.2637 -0.0182 -25.5253 -18.5232 -0.0146 -32.4115 -20.4915 -0.0015 -12.1042 -0.0013 -2530.0769 -309.4947 -311.6697 -0.0554 -131.8915 -0.0316 -0.0238 -59.0076 -0.0093 -450.5960 -469.8821 -113.4911 -0.0157 -26.0338 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392028 0.000000 6.831389 1.522426 0.000000 2.846049 2.867241 4.388892 0.000000 4.863563 1.420268 2.561237 2.458669 0.000000 4.863606 1.420254 2.561242 2.458662 2.435118 0.000000 3.653926 2.464010 3.860438 1.419633 1.409699 2.815622 0.000000 3.653995 2.464010 3.860445 1.419642 2.815640 1.409695 2.439525 0.000000 7.141143 2.550294 1.554086 5.143451 3.394035 3.394246 4.619300 4.619460 0.000000 1.926415 4.364914 5.886542 1.497688 3.832256 3.832246 2.536532 2.536532 6.590801 0.000000 7.412683 2.165499 1.106947 4.890112 2.709628 3.417351 4.099122 4.598573 2.180971 6.362711 0.000000 7.412626 2.165500 1.106945 4.890116 3.417426 2.709551 4.598624 4.099071 2.180972 6.362714 1.780885 0.000000 5.653927 2.177746 2.761647 3.449456 1.097448 3.430992 2.173827 3.913055 3.469963 4.708902 2.503985 3.741420 0.000000 5.653996 2.177729 2.761648 3.449458 3.430995 1.097455 3.913045 2.173826 3.470314 4.708900 3.741300 2.503824 4.339549 0.000000 3.693472 3.454902 4.736131 2.178406 2.176330 3.912747 1.097129 3.434540 5.425136 2.743477 4.803520 5.550351 2.501925 5.010173 0.000000 3.693579 3.454901 4.736143 2.178406 3.912760 2.176337 3.434532 1.097124 5.425378 2.743465 5.550280 4.803446 5.010179 2.501938 4.341971 0.000000 6.843981 2.815466 2.204461 5.082190 3.820259 3.201863 4.838200 4.365538 1.105244 6.461487 3.105784 2.543363 4.148991 3.078221 5.727657 5.006322 0.000000 8.245399 3.508955 2.204101 6.213145 4.352571 4.352772 5.646243 5.646401 1.105670 7.674525 2.518444 2.518486 4.273194 4.273542 6.417373 6.417622 1.792050 0.000000 6.843956 2.815422 2.204463 5.082116 3.201513 3.820445 4.365252 4.838331 1.105246 6.461409 2.543399 3.105788 3.077662 4.149330 5.005916 5.727885 1.784012 1.792044 0.000000 2.428552 4.901090 6.401668 2.178615 4.100724 4.607715 2.710854 3.431018 7.178656 1.099262 6.713468 6.949818 4.799763 5.559305 2.499746 3.757817 7.186507 8.243895 6.957722 0.000000 2.428557 4.901080 6.401660 2.178611 4.607731 4.100695 3.431030 2.710821 7.178702 1.099260 6.949772 6.713460 5.559319 4.799735 3.757853 2.499683 6.957874 8.243947 7.186478 1.813174 0.000000 2.7028216 0.4797180 0.4782256 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3501 LenP2D= 12139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.03D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.844617994704 -808.910674054691 -0.066056059987 -809.035836573514 -0.125162518823 -809.033184232344 0.002652341171 -809.040296719742 -0.007112487398 -809.041719158908 -0.001422439166 -809.041734801317 -0.000015642409 -809.041736127197 -0.000001325880 -809.041734039524 0.000002087673 -809.041734307843 -0.000000268318 -809.041734273564 0.000000034278 -809.041734356552 -0.000000082988 -809.041734357315 -0.000000000762 -809.041734357515 -0.000000000201 -809.041734357547 -0.000000000032 -809.041734357537 0.000000000010 -809.041734358 16 8.065492048528e+02 -3.022441544529e+03 8.473441084537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90291531e-01 -2.67383123e-04 -6.47358283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022035831 0.000018820 0.042541676 -0.013416616 -0.000134199 -0.003268151 -0.009536236 -0.000014282 -0.006031060 0.014599484 0.000091871 -0.004928638 0.004314436 0.009413298 0.001060473 0.004371584 -0.009195594 0.001078690 -0.002074259 0.010449039 0.000505517 -0.002176889 -0.010595654 0.000489793 -0.004530674 -0.000020637 0.004269475 -0.009495618 -0.000035212 -0.038736906 -0.002538042 0.005778135 -0.002135984 -0.002541545 -0.005777562 -0.002130223 -0.005047345 0.004599428 -0.000605721 -0.005092904 -0.004671134 -0.000600071 0.005218111 0.004713127 -0.000234751 0.005197015 -0.004663879 -0.000226201 0.002119202 -0.004740833 0.003561718 -0.007425085 0.000003235 0.001630715 0.002123095 0.004769802 0.003578250 0.001948741 0.004667753 0.000085358 0.001947715 -0.004655523 0.000096041 0.042541676 0.009254123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.052588708973 -809.053118105454 -0.000529396480 -809.053091625424 0.000026480030 -809.053132788943 -0.000041163519 -809.053133240530 -0.000000451587 -809.053087986132 0.000045254398 -809.053088221406 -0.000000235273 -809.053088159287 0.000000062118 -809.053088265391 -0.000000106104 -809.053088268678 -0.000000003286 -809.053088268928 -0.000000000250 -809.053088268947 -0.000000000019 -809.053088268946 0.000000000000 -809.053088269 13 8.058206653422e+02 -2.995455147536e+03 8.343134685104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -100.673056 -9.955219 -9.923764 -9.921523 -9.913835 -9.913815 -9.910207 -9.910189 -9.905552 -9.890173 -9.151586 -6.977323 -6.963782 -6.963719 -0.791928 -0.754614 -0.715412 -0.681315 -0.668380 -0.610193 -0.559717 -0.556654 -0.519648 -0.452702 -0.438066 -0.415757 -0.392179 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0.38324 0.43294 -0.31189 0.46184 -0.50711 -0.34098 -0.55113 0.01598 -1.10121 0.01989 0.27877 -0.00525 0.90122 0.15239 -0.07942 -0.19653 -0.08318 -0.16922 -0.31147 -0.21373 0.52392 0.78737 -0.18192 0.52679 0.11366 -1.37989 0.59835 -0.16136 0.51790 -0.06382 -0.40472 0.54435 0.56847 0.89452 0.04263 -0.28246 -2.13120 -0.16371 1.04147 -0.30030 0.31084 -1.10617 -0.04879 -0.13104 -0.03423 0.20708 0.01889 0.05449 0.01465 -0.05803 -0.01932 -0.07465 -0.00852 0.10329 0.06826 0.04290 -0.04073 0.00326 0.00431 -0.00001 -0.00017 -0.00009 -0.00007 -0.00010 -0.00011 0.00000 -0.00021 -0.00008 -0.00003 -0.00021 0.00003 0.00003 -0.00012 0.02950 0.05274 0.00651 -0.00645 -0.03549 0.09297 -0.07380 -0.02665 -0.04997 0.07997 -0.10490 0.05006 -0.13618 0.04415 -0.03464 -0.07149 -0.13216 0.00730 -0.03653 0.04232 -0.04653 0.00618 0.01616 -0.05546 0.08145 -0.02885 0.02415 0.01807 0.00137 -0.02788 -0.05020 0.00246 -0.01358 -0.00776 -0.04172 0.00272 0.02993 -0.00398 0.05992 0.08538 0.04220 0.01298 -0.00949 -0.04581 0.02732 -0.06125 -0.04138 -0.02442 0.06867 0.01517 -0.05919 -0.05649 -0.07483 0.00247 0.06144 0.04554 -0.00163 0.06602 0.01859 -0.05266 -0.03423 -0.06262 -0.04602 -0.05157 0.00089 0.06176 0.02384 0.04637 0.00690 -0.00434 0.01756 0.06685 -0.11068 -0.01531 -0.07061 -0.04555 0.03645 -0.08588 -0.06252 -0.02715 -0.00363 -0.10423 0.21985 -0.12564 0.14077 -0.06346 0.07424 0.08714 -0.25474 0.22593 -0.12336 0.01028 0.21387 -0.94409 0.19726 0.43859 0.48793 0.04425 0.81453 0.05297 -0.05569 0.05420 0.01504 -0.00364 0.00104 0.01671 0.01409 0.00181 0.00378 -0.00389 -0.00539 -0.00254 -0.00384 -0.00321 -0.00342 0.00343 -0.00001 0.00332 -0.00070 0.00057 0.00073 0.00001 0.00054 0.00109 0.00032 0.00024 -0.00031 -0.00036 -0.00027 0.00215 -0.01228 -0.00668 -0.00380 -0.00335 -0.00782 0.01771 -0.01803 0.00059 -0.02373 0.02389 -0.02666 0.04139 -0.07775 0.01358 -0.01721 -0.06605 -0.09981 0.01030 -0.03428 0.04235 -0.04446 0.02137 0.01281 -0.07328 0.16892 -0.03569 0.02299 0.02492 -0.08186 -0.13867 -0.50126 0.37659 -0.07631 -0.22207 -0.90501 -0.18534 0.33615 0.03676 0.24215 1.00029 0.34870 0.08776 0.23276 -0.57474 0.28489 -1.13316 -0.57629 -0.46341 0.44438 0.13590 -0.50411 -0.58186 -1.03723 -0.05707 0.57957 -0.67919 -0.44784 0.38356 -0.43266 -0.31156 -0.46472 -0.50476 -0.34109 -0.55121 0.01584 1.10098 0.02041 0.27998 -0.00476 -0.90107 0.15210 0.07948 -0.19659 -0.08325 -0.16930 0.31144 0.21360 0.52416 -0.78736 -0.18182 -0.52615 0.11671 -1.37984 0.59836 -0.16131 0.51788 0.06412 -0.40459 0.54432 -0.56855 0.89401 -0.04242 -0.28352 2.13118 -0.16608 -1.04118 -0.30106 -0.31084 -1.10627 -0.04834 0.13123 -0.03425 -0.20711 0.01846 0.05448 0.01466 -0.05802 -0.01931 -0.07464 0.00866 0.10329 0.06827 0.04291 0.04073 0.00326 0.00431 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97400 1.01264 1.07894 0.93353 1.79949 1.80279 1.78492 0.22846 0.22801 0.22940 0.87186 0.91628 0.68883 0.95098 0.99042 0.63619 1.17445 0.81399 0.76057 0.39736 0.90773 0.91448 0.74068 -0.15949 -0.23993 0.19792 1.17426 0.81423 0.72216 0.68280 0.86241 0.93489 0.87525 0.11495 0.23300 0.11708 1.17438 0.81408 0.75660 0.36227 0.88673 0.91895 0.78594 -0.21931 -0.23411 0.22045 1.17439 0.81405 0.75187 0.54960 0.92086 0.92803 0.76339 0.09276 0.14530 0.25441 1.17439 0.81405 0.75187 0.54960 0.92087 0.92804 0.76339 0.09277 0.14531 0.25441 1.17441 0.81404 0.75447 0.54919 0.92552 0.92868 0.75059 0.08937 0.13435 0.24088 1.17441 0.81404 0.75447 0.54918 0.92552 0.92868 0.75059 0.08939 0.13435 0.24087 1.17428 0.81439 0.72729 0.67914 0.91470 0.92494 0.85548 0.21244 0.23855 0.12720 1.17444 0.81405 0.72777 0.88249 0.89450 0.98339 0.71440 0.13909 0.31166 0.13115 0.51337 0.27651 0.51337 0.27650 0.51563 0.25095 0.51563 0.25095 0.51525 0.25084 0.51525 0.25084 0.51040 0.26549 0.51102 0.27104 0.51040 0.26549 0.51090 0.22307 0.51090 0.22307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C H H H H H H H H H H H -0.094619 0.492239 -0.531048 0.534017 -0.394664 -0.394688 -0.361484 -0.361492 -0.668405 -0.772962 0.210121 0.210122 0.233426 0.233420 0.233909 0.233911 0.224103 0.217939 0.224103 0.266026 0.266025 0.00000 -9.18570955e-01 -2.94317772e-04 -7.71365482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3348 -0.0007 -1.9606 3.0488 -68.5278 -61.1656 -72.1486 -0.0032 -7.6520 -0.0039 -1.2472 6.1151 -4.8680 -0.0032 -7.6520 -0.0039 -104.2614 -0.0164 -26.6859 -19.6015 -0.0152 -37.4862 -24.0875 -0.0007 -13.1885 -0.0016 -2676.2454 -314.3925 -347.2960 -0.0726 -174.9919 -0.0391 -0.0285 -81.2454 -0.0111 -469.3598 -501.3110 -120.2758 -0.0177 -32.9931 -0.0065 0 -809.0530883 3.43E-9 3.644E-4 -0.9272399,4.5464436,-3.6192038,-0.0023463,-5.6890729,-0.0029323 C01 [X(C9H11Cl1)] -0.918571 -0.0002943 -0.7713655 @ 0.000322714 0.000000565 0.001045605 0.000680265 0.000009711 0.000422094 0.000766193 -0.000000165 0.000134077 -0.000236131 -0.000007098 0.000048167 -0.000856835 -0.000039167 -0.000197554 -0.000861350 0.000022564 -0.000196393 0.000526777 -0.000168331 0.000079770 0.000533250 0.000181752 0.000080460 0.000094610 0.000001470 -0.000164377 -0.001247603 0.000001250 -0.001007147 -0.000120428 -0.000323168 -0.000088377 -0.000120186 0.000322776 -0.000089006 0.000240640 -0.000157481 0.000146152 0.000243031 0.000161087 0.000145242 -0.000196412 -0.000122947 -0.000064342 -0.000196409 0.000119809 -0.000064314 -0.000160303 0.000162333 -0.000063338 0.000212473 -0.000000582 0.000098771 -0.000160435 -0.000163277 -0.000064061 0.000267835 -0.000280244 -0.000100335 0.000268305 0.000279143 -0.000101095 143.54930000000002 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000073843 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24498.inp" -scrdir="/scratch/" chk=000073843-Freq.chk nprocshared=8 mem=31GB #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 000073843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001204 0.000364 0.019654 0.007111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.928740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.2679209913 130 296 130 41 41 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 21 21 21 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 0 143.54930000000002 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392028 0.000000 6.831389 1.522427 0.000000 2.846049 2.867240 4.388892 0.000000 4.863563 1.420268 2.561237 2.458669 0.000000 4.863605 1.420254 2.561242 2.458662 2.435118 0.000000 3.653926 2.464010 3.860438 1.419632 1.409699 2.815622 0.000000 3.653995 2.464010 3.860445 1.419642 2.815640 1.409695 2.439525 0.000000 7.141143 2.550295 1.554086 5.143451 3.394035 3.394246 4.619300 4.619460 0.000000 1.926415 4.364913 5.886542 1.497688 3.832256 3.832246 2.536532 2.536532 6.590801 0.000000 7.412683 2.165499 1.106946 4.890111 2.709628 3.417351 4.099122 4.598573 2.180972 6.362710 0.000000 7.412626 2.165500 1.106945 4.890115 3.417425 2.709551 4.598623 4.099070 2.180972 6.362713 1.780885 0.000000 5.653927 2.177746 2.761647 3.449456 1.097448 3.430991 2.173827 3.913055 3.469963 4.708902 2.503985 3.741420 0.000000 5.653996 2.177730 2.761649 3.449458 3.430995 1.097456 3.913045 2.173826 3.470315 4.708900 3.741301 2.503824 4.339549 0.000000 3.693472 3.454901 4.736131 2.178405 2.176330 3.912747 1.097129 3.434540 5.425136 2.743477 4.803520 5.550351 2.501925 5.010173 0.000000 3.693580 3.454901 4.736144 2.178407 3.912761 2.176337 3.434532 1.097125 5.425379 2.743464 5.550280 4.803445 5.010179 2.501939 4.341971 0.000000 6.843980 2.815466 2.204461 5.082190 3.820258 3.201863 4.838200 4.365537 1.105244 6.461486 3.105785 2.543363 4.148991 3.078221 5.727656 5.006322 0.000000 8.245400 3.508956 2.204101 6.213145 4.352571 4.352772 5.646243 5.646401 1.105670 7.674525 2.518445 2.518486 4.273194 4.273543 6.417373 6.417623 1.792051 0.000000 6.843956 2.815423 2.204464 5.082115 3.201513 3.820445 4.365252 4.838331 1.105246 6.461409 2.543400 3.105788 3.077662 4.149330 5.005916 5.727885 1.784012 1.792045 0.000000 2.428552 4.901089 6.401668 2.178615 4.100724 4.607714 2.710854 3.431018 7.178656 1.099263 6.713467 6.949817 4.799763 5.559305 2.499745 3.757817 7.186506 8.243895 6.957721 0.000000 2.428557 4.901080 6.401661 2.178611 4.607731 4.100694 3.431029 2.710821 7.178702 1.099260 6.949772 6.713459 5.559318 4.799735 3.757852 2.499682 6.957873 8.243947 7.186478 1.813174 0.000000 C9H11Cl 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 0 143.54930000000002 AuxInfo=1/0/N:9,3,5,6,7,8,10,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:21ClC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;;s2;s2;s4s5;s4s6;s3;s1s4;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7028215 0.4797180 0.4782256 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= 3741 NPrTT= 18387 LenC2= 3501 LenP2D= 12139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.03D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.874757846553 -808.928633703981 -0.053875857428 -809.045766190709 -0.117132486728 -809.044646599205 0.001119591504 -809.050752082296 -0.006105483091 -809.053207641807 -0.002455559511 -809.053238918525 -0.000031276718 -809.053243087804 -0.000004169279 -809.053098863954 0.000144223850 -809.053099135393 -0.000000271438 -809.053099130240 0.000000005153 -809.053099221167 -0.000000090928 -809.053099223995 -0.000000002828 -809.053099224188 -0.000000000193 -809.053099224227 -0.000000000039 -809.053099224221 0.000000000005 -809.053099224 16 8.058205350695e+02 -2.995454718837e+03 8.343131635520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.88D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 6.59D+01 2.17D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.00D-01 5.93D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 6.07D-05 1.41D-03. 36 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 1.33D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.28D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 5.21D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.946 0.002 95.813 -1.730 0.018 71.829 257.471 0.009 193.502 -10.647 0.061 115.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT427.400S Tue Jun 6 22:32:37 2017 -100.67307 -9.95522 -9.92376 -9.92153 -9.91384 -9.91382 -9.91022 -9.91020 -9.90555 -9.89017 -9.15160 -6.97734 -6.96380 -6.96373 -0.79193 -0.75462 -0.71541 -0.68132 -0.66838 -0.61019 -0.55972 -0.55666 -0.51965 -0.45270 -0.43807 -0.41576 -0.39218 -0.38600 -0.37949 -0.37230 -0.36326 -0.35263 -0.33514 -0.31158 -0.30928 -0.29885 -0.29540 -0.24415 -0.24213 -0.23179 -0.21967 -0.06765 -0.04421 0.00062 0.07723 0.08804 0.09763 0.10423 0.11533 0.13752 0.14134 0.14518 0.14809 0.15144 0.15998 0.17356 0.17678 0.19121 0.19930 0.20729 0.23288 0.24941 0.25122 0.26513 0.27125 0.28520 0.28829 0.32232 0.32846 0.32944 0.33833 0.36225 0.36501 0.37772 0.38532 0.38658 0.39533 0.40903 0.42784 0.44085 0.44207 0.45016 0.48202 0.49003 0.52054 0.54354 0.58479 0.62612 0.62793 0.64756 0.66694 0.69253 0.72756 0.73212 0.76143 0.76449 0.85615 0.88010 0.92812 0.94127 0.96817 0.97544 1.00560 1.03472 1.06206 1.07627 1.08415 1.09581 1.11044 1.11821 1.13323 1.16650 1.24281 1.33520 1.33866 1.46524 5.91706 5.91739 5.93576 8.65227 22.30136 22.50577 22.56308 22.56628 22.60448 22.64779 22.65994 22.69677 22.77849 217.52295 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 Cl C C C C C C C C C H H H H H H H H H H H -0.094596 0.492175 -0.531110 0.534109 -0.394615 -0.394639 -0.361537 -0.361545 -0.668358 -0.772980 0.210138 0.210139 0.233410 0.233405 0.233916 0.233918 0.224092 0.217930 0.224092 0.266027 0.266027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.094596 0.492175 -0.110833 0.534109 -0.161205 -0.161234 -0.127620 -0.127626 -0.002242 -0.240926 0.00000 9.74938798e-01 6.00887519e-04 -6.98571685e-01 1.51945957e+02 1.57205011e-03 9.58132002e+01 -1.72969030e+00 1.80165550e-02 7.18289654e+01 -11.2633 -2.5957 -0.0028 -0.0023 0.0020 5.1561 29.4257 45.0990 60.0645 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 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 29.3612 44.4833 59.9855 148.3218 212.6743 229.5710 288.6855 372.9106 393.5561 403.4297 451.8398 548.9471 618.9792 636.4995 710.2909 757.9634 787.2748 818.2864 849.6614 851.3692 901.6113 960.8423 967.8912 975.6451 1012.5160 1045.4686 1061.8585 1108.8610 1138.2219 1190.4417 1216.9505 1232.5770 1241.9029 1245.3128 1310.5959 1318.9013 1384.3478 1390.4563 1413.4723 1459.3550 1472.1005 1473.3652 1489.2775 1507.6439 1580.5098 1621.5409 2978.0744 2986.0222 3038.5720 3062.7967 3077.8664 3082.6591 3112.2996 3113.7498 3134.2769 3140.5203 3145.3727 2.3768 4.4017 5.6654 5.1805 1.1701 4.8054 1.8630 2.1629 5.0696 2.8182 4.2874 3.6284 3.5344 6.5955 3.7977 3.3251 1.1625 4.2299 1.2495 1.7314 1.5253 1.3448 2.4132 1.3832 2.8346 1.4386 2.0245 1.1777 1.1374 1.1141 2.4031 2.6320 1.2626 1.2385 1.5074 1.2531 5.8523 1.1948 2.7991 1.1249 1.0426 1.0718 1.0928 2.6145 6.5621 6.3753 1.0348 1.0596 1.1020 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