Gaussian 09 GINC-KIMIK2024 CBGUSER 000288344 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.89359999999994 0 1 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11426.inp" -scrdir="/scratch/" chk=000288344.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 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 3 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 7 8 9 10 11 12 12 12 7 8 9 10 6 12 13 7 8 10 9 11 11 14 15 16 17 1.711 1.7139 1.7167 1.7182 1.3757 1.4737 1.0189 1.4239 1.435 1.3985 1.3914 1.3962 1.3936 1.0893 1.1055 1.1047 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 7 1 1 6 2 2 6 3 3 8 4 4 7 9 9 10 5 5 5 15 15 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 13 7 8 8 6 10 10 6 9 9 8 11 11 7 11 11 10 14 14 15 16 17 16 17 17 126.4903 119.1536 114.356 125.8671 118.006 116.1268 122.5583 116.7805 120.6612 120.3441 118.2571 121.3988 119.1872 118.9116 121.9012 118.8488 118.4937 122.6575 117.2544 121.3107 121.4349 111.9518 109.0669 111.9372 107.2721 109.162 107.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 6 6 6 13 13 13 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 3 3 8 8 4 4 7 7 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 8 7 8 15 16 17 15 16 17 1 10 1 10 2 9 2 9 4 11 4 11 3 11 3 11 10 14 10 14 9 14 9 14 0.2436 -179.7402 -179.6351 0.3812 -61.8093 179.6354 61.137 118.0744 -0.481 -118.9794 0.1352 -179.9251 -179.8808 0.0589 -0.0311 179.9475 179.9836 -0.0378 -0.0814 179.9031 179.9755 -0.04 -0.0192 179.9747 -179.9982 -0.0044 -179.9802 0.0087 0.026 -179.9851 179.9806 -0.0083 -0.004 -179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 4851 NPrTT= 22841 LenC2= 4237 LenP2D= 13431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.82D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.01214 0.01735 0.01851 0.01906 0.01945 0.02005 0.02066 0.02136 0.02156 0.02158 0.02177 0.06942 0.07596 0.15607 0.16000 0.16000 0.16009 0.16054 0.18739 0.21061 0.24233 0.24720 0.25000 0.25011 0.25324 0.25452 0.32171 0.33072 0.33078 0.33173 0.33597 0.33868 0.34552 0.34880 0.35329 0.38760 0.43599 0.43788 0.44554 0.45898 0.46285 0.48786 0.55473 0.76840 RFO step: Lambda=-1.19604181D-06. 1 2 3 0.00165808 0.00000189 0.00000000 0.00000132 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.43748 3.44575 3.41956 3.42380 2.61779 2.77967 1.93106 2.71389 2.72864 2.66763 2.64784 2.65920 2.65574 2.06100 2.08461 2.08486 2.08456 2.28862 1.98136 2.01319 2.21558 2.05142 2.01619 2.11598 2.05787 2.10933 2.05641 2.08983 2.13694 2.11426 2.05564 2.11329 2.10759 2.03882 2.13678 2.05385 2.11457 2.11476 1.96373 1.86817 1.96263 1.88732 1.89188 1.88723 0.00982 -3.13108 -3.13709 0.00519 -1.08008 3.13230 1.06224 2.06691 -0.00390 -2.07395 0.00516 -3.13874 -3.13710 0.00217 -0.00185 3.13941 3.14036 -0.00157 -0.00287 3.13823 3.14096 -0.00112 0.00019 3.14108 -3.14106 -0.00017 -3.14094 -0.00011 0.00133 -3.14103 3.14043 -0.00041 -0.00070 -3.14153 0.00002 0.00012 -0.00016 -0.00013 -0.00035 -0.00006 -0.00005 0.00005 0.00022 -0.00025 -0.00012 0.00013 0.00016 -0.00001 -0.00003 0.00002 0.00001 -0.00017 0.00000 0.00017 -0.00010 0.00026 -0.00017 0.00001 -0.00014 0.00013 0.00011 -0.00021 0.00010 -0.00009 0.00012 -0.00003 -0.00012 0.00008 0.00003 -0.00007 0.00005 0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00032 -0.00048 -0.00048 -0.00004 0.00005 -0.00009 0.00021 0.00040 -0.00009 -0.00009 -0.00001 0.00010 -0.00007 -0.00001 -0.00002 0.00000 -0.00041 0.00044 -0.00003 -0.00009 0.00050 -0.00041 -0.00001 -0.00016 0.00017 0.00026 -0.00044 0.00018 -0.00019 0.00006 0.00013 -0.00009 -0.00006 0.00016 -0.00023 0.00007 0.00015 0.00004 0.00010 0.00005 -0.00012 0.00003 -0.00012 0.00029 0.00031 -0.00007 -0.00005 -0.00017 -0.00012 -0.00006 0.00019 0.00025 0.00030 0.00017 0.00007 0.00015 0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00009 -0.00012 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00054 0.00076 -0.00005 0.00003 -0.00084 -0.00021 -0.00003 0.00002 -0.00005 -0.00054 -0.00020 0.00034 0.00033 -0.00001 -0.00010 0.00009 0.00004 -0.00039 -0.00068 0.00105 0.00027 0.00020 -0.00047 0.00007 -0.00042 0.00035 -0.00036 -0.00012 0.00049 -0.00016 0.00036 -0.00020 -0.00035 0.00029 0.00007 -0.00023 0.00024 -0.00001 -0.00017 -0.00027 -0.00019 0.00027 0.00007 0.00033 0.00288 0.00277 -0.00012 -0.00023 -0.00164 -0.00171 -0.00183 0.00141 0.00135 0.00123 0.00087 0.00046 0.00098 0.00057 -0.00014 -0.00030 -0.00024 -0.00039 -0.00069 -0.00074 -0.00030 -0.00035 -0.00003 -0.00018 0.00013 -0.00002 0.00013 0.00004 0.00028 0.00018 -0.00014 -0.00005 -0.00009 0.00000 0.00017 0.00044 -0.00053 -0.00046 -0.00087 -0.00016 -0.00011 0.00023 0.00036 -0.00062 -0.00029 0.00033 0.00043 -0.00008 -0.00011 0.00007 0.00003 -0.00080 -0.00024 0.00102 0.00018 0.00071 -0.00088 0.00007 -0.00059 0.00052 -0.00010 -0.00056 0.00067 -0.00035 0.00042 -0.00007 -0.00045 0.00022 0.00022 -0.00045 0.00031 0.00014 -0.00013 -0.00016 -0.00015 0.00016 0.00010 0.00021 0.00317 0.00308 -0.00019 -0.00028 -0.00181 -0.00182 -0.00189 0.00161 0.00159 0.00153 0.00105 0.00054 0.00113 0.00062 -0.00021 -0.00036 -0.00029 -0.00044 -0.00078 -0.00086 -0.00029 -0.00037 -0.00002 -0.00017 0.00014 -0.00002 0.00015 0.00003 0.00030 0.00019 -0.00019 -0.00007 -0.00011 0.00000 3.43765 3.44619 3.41903 3.42334 2.61692 2.77952 1.93095 2.71413 2.72900 2.66701 2.64755 2.65953 2.65617 2.06092 2.08450 2.08493 2.08459 2.28782 1.98112 2.01421 2.21576 2.05212 2.01530 2.11604 2.05729 2.10985 2.05631 2.08927 2.13761 2.11391 2.05606 2.11321 2.10714 2.03904 2.13700 2.05339 2.11488 2.11491 1.96360 1.86800 1.96249 1.88748 1.89198 1.88743 0.01299 -3.12800 -3.13728 0.00491 -1.08189 3.13048 1.06035 2.06852 -0.00230 -2.07243 0.00621 -3.13821 -3.13597 0.00280 -0.00206 3.13905 3.14007 -0.00201 -0.00365 3.13737 3.14067 -0.00149 0.00018 3.14091 -3.14092 -0.00019 -3.14079 -0.00008 0.00163 -3.14084 3.14024 -0.00048 -0.00081 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000093 0.006938 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.306546e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 7 8 9 10 11 12 12 12 7 8 9 10 6 12 13 7 8 10 9 11 11 14 15 16 17 1.819 1.8234 1.8096 1.8118 1.3853 1.4709 1.0219 1.4361 1.4439 1.4116 1.4012 1.4072 1.4054 1.0906 1.1031 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 6 6 12 5 5 7 1 1 6 2 2 6 3 3 8 4 4 7 9 9 10 5 5 5 15 15 16 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 13 7 8 8 6 10 10 6 9 9 8 11 11 7 11 11 10 14 14 15 16 17 16 17 17 131.1284 113.5237 115.3473 126.9435 117.5375 115.519 121.2366 117.9076 120.8557 117.8237 119.7386 122.4377 121.1381 117.7795 121.0824 120.7558 116.8158 122.4284 117.6768 121.1562 121.167 112.5134 107.038 112.4505 108.1356 108.3969 108.13 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 6 6 6 13 13 13 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 3 3 8 8 4 4 7 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 8 7 8 15 16 17 15 16 17 1 10 1 10 2 9 2 9 4 11 4 11 3 11 3 11 10 14 10 14 9 14 9 0.5627 -179.3978 -179.742 0.2975 -61.8839 179.4677 60.8621 118.4252 -0.2232 -118.8287 0.2959 -179.8366 -179.7429 0.1246 -0.1058 179.8751 179.9291 -0.0899 -0.1643 179.8076 179.9639 -0.0641 0.0109 179.9709 -179.9697 -0.0097 -179.9627 -0.0062 0.076 -179.9675 179.9332 -0.0233 -0.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.89359999999994 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.487903 0.000000 6.212408 3.040043 0.000000 2.998586 6.201326 5.358953 0.000000 3.167682 2.958682 5.089164 5.181087 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0.29858 -0.16297 -0.12268 -0.02447 -0.09848 -0.04252 -0.10012 -0.07550 0.06590 -0.01526 0.04555 -0.03733 0.00511 -0.03211 -0.02349 -0.00833 -0.02105 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00000 -0.00009 -0.00010 0.00002 -0.00016 -0.00038 -0.00007 -0.00019 -0.00040 -0.00006 -0.00016 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00019 0.00025 0.00000 0.00001 0.00000 -0.00003 0.01616 0.01491 -0.00585 -0.01069 -0.00055 0.01750 -0.05438 0.00417 0.09116 -0.05042 -0.04518 0.00863 0.05614 -0.02752 -0.03275 0.10433 -0.07444 -0.02042 0.14923 -0.00990 0.12541 0.01319 -0.01166 0.08003 0.01555 -0.02168 -0.08312 -0.01212 0.02386 0.03893 -0.05351 -0.00106 -0.08196 -0.00189 0.03984 0.00777 0.00167 0.00385 -0.00209 -0.00128 -0.03437 -0.02850 -0.07702 0.00253 -0.02698 -0.11861 0.03449 0.03344 0.03894 -0.04484 0.01720 -0.01990 0.00716 0.03934 -0.01753 -0.01387 0.01029 -0.00005 0.02610 -0.03929 0.04555 0.01246 0.02896 -0.01417 0.02885 0.03759 0.05649 0.00711 0.05250 -0.01075 -0.09718 0.01773 0.11421 0.01288 0.04840 -0.01258 0.01271 0.05799 -0.08250 -0.09350 0.00400 -0.07493 0.07628 0.04375 0.14044 0.06236 0.00595 0.11964 0.15481 -0.03487 -0.00889 0.07220 -0.38404 0.30067 -0.33587 0.09531 0.50543 1.03409 -0.12023 -0.08898 0.15141 -0.24273 -0.00363 0.53195 -0.19434 0.19761 0.00706 0.01283 0.00081 -0.01085 -0.00313 -0.00579 0.00673 0.01917 -0.00189 0.00200 -0.00909 -0.03236 0.03161 0.01470 0.01410 0.01571 0.00790 0.01431 0.01176 -0.00893 -0.00179 -0.00533 0.00009 0.00697 0.00579 0.00259 0.00305 0.00263 0.00001 -0.00002 0.00000 0.00001 -0.00097 -0.00030 0.00007 0.00008 -0.00028 0.00047 0.00403 0.00003 0.00041 -0.00045 0.00009 0.00026 -0.00008 0.00023 -0.00001 0.00019 -0.00010 0.00004 0.00098 -0.00012 0.00003 0.00001 -0.00002 -0.00016 -0.00485 -0.00607 -0.00231 0.00128 0.00337 -0.00301 -0.00330 -0.00113 0.01179 -0.00719 -0.01570 -0.00450 0.01699 -0.01530 -0.03008 0.06337 -0.04568 -0.01441 0.08933 -0.00470 0.08884 0.01492 -0.00165 0.04928 -0.00428 -0.01677 -0.07548 -0.03471 0.02041 0.02093 -0.04860 0.01609 -0.10567 -0.00189 0.16492 0.04775 0.06202 0.05590 0.28376 0.05616 -0.30662 -0.93873 -1.07753 0.06361 -0.20846 -1.61843 0.61968 0.25422 0.60244 -0.21749 0.07669 -0.13433 0.41663 0.39108 -0.06236 -0.09173 -0.08365 -0.09329 0.08523 -0.22769 0.18998 -0.05098 0.10755 -0.11311 0.09126 -0.00741 -0.01516 0.03401 0.08818 -0.22188 -0.56317 0.02652 0.12201 0.37327 0.24963 -0.08484 0.12431 -0.00530 -0.15683 -0.00793 -0.18228 -0.13950 -0.14108 0.07587 0.07358 -0.28126 -0.00765 -0.12833 -1.28721 0.69208 -0.36969 -0.11912 0.67813 -0.47470 0.42139 0.00136 -0.70409 -1.94477 0.56177 0.13548 -0.33085 0.16168 0.30406 -0.19347 -0.05450 0.44840 -0.04175 -0.05299 0.00912 -0.00310 0.01058 0.02972 -0.02847 -0.08515 -0.00810 -0.02256 -0.00292 0.00993 -0.01531 0.02320 -0.00835 0.04689 -0.01128 -0.11729 -0.12409 0.06049 0.00440 0.01178 -0.00074 0.05554 -0.00273 0.00501 -0.00020 0.01004 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97454 1.00913 1.09066 0.91633 1.78333 1.80381 1.80216 0.22832 0.22661 0.22752 0.68348 0.94402 0.91458 0.52350 0.90114 0.95215 0.74381 1.22404 0.97452 1.00948 1.08894 0.92521 1.79863 1.78782 1.80253 0.22703 0.22794 0.22744 0.87792 0.74029 0.91987 0.82550 0.60552 0.95433 0.74382 1.22404 0.97448 1.00968 1.09053 0.91905 1.78290 1.80408 1.80193 0.22836 0.22668 0.22751 0.67773 0.94659 0.91185 0.51456 0.93243 0.94875 0.74382 1.22404 0.97451 1.00960 1.09080 0.91890 1.80031 1.78641 1.80217 0.22694 0.22814 0.22751 0.89912 0.72177 0.91470 0.85805 0.58344 0.95461 1.15902 0.83132 0.80927 0.72647 0.95802 0.96245 1.21360 0.13882 0.15685 0.48505 1.17434 0.81403 0.76451 0.22163 0.89530 0.87206 0.81917 -0.36285 -0.19568 0.15239 1.17419 0.81399 0.73237 0.64431 0.79679 0.92716 0.92099 -0.02684 0.09070 0.27206 1.17419 0.81397 0.72998 0.67882 0.89744 0.82023 0.92384 0.07786 0.00657 0.27140 1.17432 0.81391 0.74780 0.60948 0.80362 0.95787 0.85395 -0.07242 -0.02861 0.24008 1.17433 0.81390 0.74820 0.61096 0.93308 0.82294 0.85517 0.01284 -0.11407 0.24282 1.17426 0.81411 0.74356 0.49899 0.89994 0.92537 0.83191 0.07230 0.13537 0.22020 1.17426 0.81442 0.73176 0.70040 0.76855 0.95528 0.95830 0.07857 0.21726 0.22032 0.49022 0.19480 0.50797 0.20841 0.50992 0.24187 0.51306 0.27120 0.50986 0.24182 1.6347 -2.5842 -0.1923 3.0639 -97.1038 -90.1510 -98.7014 -8.1058 -0.2512 1.2202 -1.7851 5.1677 -3.3827 -8.1058 -0.2512 1.2202 54.7933 -52.2819 18.5508 17.5937 -15.9814 4.3680 13.9765 -8.2170 5.2506 1.6670 -2375.6275 -1807.9406 -156.7163 -159.0610 145.6427 -174.3490 35.8232 153.7690 29.0361 -686.1735 -430.2460 -357.3195 14.0316 44.6747 -42.8260 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.89359999999994 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.644510 0.000000 6.442024 3.241579 0.000000 3.189960 6.418121 5.493040 0.000000 3.243147 2.960519 5.214658 5.333523 0.000000 2.842669 2.804926 4.164111 4.151762 1.385277 0.000000 1.819034 4.117024 4.625874 2.809126 2.524455 1.436131 0.000000 4.144805 1.823414 2.803573 4.594960 2.419400 1.443937 2.436011 0.000000 4.633562 2.796935 1.809555 4.058416 3.722238 2.493728 2.816490 1.401176 0.000000 2.775854 4.607076 4.065283 1.811796 3.786044 2.476842 1.411648 2.783692 2.406724 0.000000 4.111560 4.119374 2.761928 2.748628 4.283661 2.902198 2.468898 2.445269 1.407186 1.405357 0.000000 3.072318 4.365366 6.654073 5.861293 1.470941 2.600614 3.216205 3.850517 5.078837 4.620934 5.419032 0.000000 4.261454 2.329709 5.102725 6.159816 1.021873 2.023168 3.376687 2.484561 3.884473 4.497530 4.732021 2.120111 0.000000 4.953667 4.978004 2.892934 2.869786 5.374062 3.992819 3.456858 3.437037 2.181218 2.179678 1.090635 6.496375 5.799774 0.000000 2.823764 4.991827 7.065375 5.734072 2.150157 2.998370 3.309148 4.311515 5.429696 4.682156 5.608392 1.103130 2.867036 6.650659 0.000000 4.162866 4.557125 7.230504 6.947848 2.081309 3.423696 4.251466 4.469495 5.800748 5.637068 6.317514 1.103260 2.235535 7.406370 1.786541 0.000000 2.828885 4.984893 7.052656 5.725040 2.149369 2.991830 3.302555 4.302281 5.417989 4.672048 5.596044 1.103100 2.868368 6.637327 1.789358 1.786453 0.000000 0.6606904 0.4297057 0.2608013 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4851 NPrTT= 22841 LenC2= 4194 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2163.75168517307 -2163.78802803940 -0.036342866338 -2163.89215759793 -0.104129558526 -2163.90406629783 -0.011908699897 -2163.92013629619 -0.016069998361 -2163.92121253600 -0.001076239817 -2163.92130110984 -0.000088573833 -2163.92130543039 -0.000004320554 -2163.92123688474 0.000068545647 -2163.92123687065 0.000000014092 -2163.92123692236 -0.000000051704 -2163.92123731657 -0.000000394211 -2163.92123732687 -0.000000010307 -2163.92123732733 -0.000000000457 -2163.92123732744 -0.000000000106 -2163.92123732742 0.000000000019 -2163.92123733 16 2.158134579312e+03 -7.328456037118e+03 1.905353332316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.43143599e-01 -1.01670947e+00 -7.56669131e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 0.054145075 0.007898078 -0.007512582 -0.016158086 -0.049733602 0.002676513 -0.047458941 0.002810608 0.006355698 0.014377594 0.045330754 -0.002388808 0.017010926 -0.007578279 -0.002215147 -0.010238694 -0.002930739 0.001373954 -0.034963770 -0.011457380 0.004894580 0.023809618 0.031626505 -0.003506416 0.025697107 0.006772518 -0.003555576 -0.016544724 -0.021312830 0.002459823 -0.002904929 0.003159420 0.000379592 0.003747329 -0.005983545 -0.000386443 -0.006748596 0.003824848 0.000910330 -0.000510846 0.000850375 0.000054501 0.000522207 -0.001292586 0.002465594 -0.003628274 -0.000581274 0.000474663 -0.000152996 -0.001402872 -0.002480277 0.054145075 0.017375652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2163.94359497316 -2163.94362060001 -0.000025626849 -2163.94361718008 0.000003419937 -2163.94362337518 -0.000006195101 -2163.94375748468 -0.000134109499 -2163.94375769124 -0.000000206561 -2163.94375727152 0.000000419718 -2163.94375783495 -0.000000563429 -2163.94375783765 -0.000000002700 -2163.94375783800 -0.000000000354 -2163.94375783802 -0.000000000015 -2163.94375783804 -0.000000000023 -2163.94375783802 0.000000000015 -2163.94375784 13 2.157199235413e+03 -7.263071105857e+03 1.873139671681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733580 -100.721998 -100.721152 -100.718513 -14.043556 -10.001702 -9.993232 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0.717778 0.719435 0.758594 0.779520 0.805110 0.834879 0.852456 0.879978 0.891437 0.933452 0.961065 0.992482 1.007062 1.047545 1.050257 1.074873 1.118312 1.129826 1.151485 1.206232 1.246523 1.333120 1.469075 5.836363 5.846248 5.848283 5.861273 5.871905 5.874811 5.885405 5.885640 5.902202 5.911371 5.959248 5.993743 8.678574 8.802404 8.897094 8.923662 22.198642 22.499022 22.526419 22.553663 22.632811 22.637944 22.751685 31.497933 217.562810 217.708494 217.806502 217.844404 137.016850 137.016791 137.016863 137.016855 22.046773 15.957183 15.955798 15.956044 15.954912 15.956592 15.958442 15.953843 21.398344 21.398019 21.398248 21.398204 20.479350 20.478457 20.478580 20.497103 20.498345 20.478573 20.497793 20.497546 20.497914 20.498192 20.497821 20.498158 1.828677 1.981201 2.422420 2.808048 2.879291 2.462608 2.029493 2.485034 1.656660 1.663089 1.968166 1.571610 1.586814 1.650783 1.659745 1.317026 1.898611 2.153189 1.098690 1.655312 1.247145 2.198598 1.649155 1.597940 2.301181 2.251368 2.294608 2.130696 2.529973 2.574985 2.060871 1.991134 1.697905 2.691140 1.794135 1.674668 2.741923 3.042282 2.873596 1.496661 1.977750 1.425328 1.221021 1.517470 1.216450 1.095074 1.490174 1.803663 1.076859 1.702821 1.284092 1.299983 1.962151 1.656963 1.675813 1.463649 2.075122 1.471853 2.080267 1.390261 2.477286 2.421868 1.756677 1.535258 2.774317 1.613111 2.192846 2.320533 2.560399 2.464726 2.534102 1.693113 2.868759 2.494824 2.821934 3.006486 3.116255 3.162209 3.154516 3.121001 3.075011 2.841709 3.182185 3.077352 2.771465 2.619459 2.678272 3.178036 2.927331 2.962417 3.016973 3.162871 3.028112 3.066159 2.898116 3.059816 2.818780 2.541206 2.913337 3.219473 3.544212 3.451649 4.030566 3.290270 3.440696 3.934185 16.518767 16.525943 16.518109 16.526610 16.575467 16.514431 16.516346 16.574974 16.582576 16.573911 16.514040 16.508878 34.791857 34.871033 34.903715 34.938310 57.410034 57.402091 57.396504 57.408079 57.392718 57.396819 57.383616 80.070264 561.781714 561.942346 562.051578 562.088917 2.157199235413D+03 PT599.100S 2018-04-14T15:19:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl N C C C C C C C H H H H H 0.050846 0.039160 0.035041 0.035155 -0.440876 0.845107 -0.345726 -0.394303 -0.100000 -0.100146 -0.316002 -0.619117 0.314978 0.283612 0.248217 0.215737 0.248318 0.00000 -10.00170 -9.99323 -9.99206 -9.98977 -9.98975 -9.94450 -9.93591 -9.21246 -9.20111 -9.20006 -9.19745 -7.03829 -7.02737 -7.02634 -7.02444 -7.02409 -7.02370 -7.01285 -7.01247 -7.01193 -7.01134 -7.00937 -7.00871 -0.89445 -0.84400 -0.82629 -0.79280 -0.78599 -0.75728 -0.70196 -0.66728 -0.64636 -0.57946 -0.55453 -0.50846 -0.48178 -0.46294 -0.42976 -0.41837 -0.41825 -0.41098 -0.38878 -0.37941 -0.37359 -0.36326 -0.34632 -0.32630 -0.30530 -0.30304 -0.29510 -0.29400 -0.27844 -0.26974 -0.26408 -0.22752 -0.19541 -0.07772 -0.06581 -0.05424 -0.04154 -0.01832 0.02452 0.05521 0.07022 0.08413 0.11375 0.13884 0.15954 0.17318 0.17327 0.19669 0.20725 0.21411 0.21860 0.25768 0.26270 0.27525 0.29440 0.32490 0.32888 0.33087 0.34404 0.34971 0.36588 0.37095 0.37433 0.38998 0.39234 0.40439 0.43529 0.45616 0.48102 0.49291 0.50694 0.51792 0.51828 0.55985 0.56027 0.61744 0.62318 0.63865 0.65422 0.66323 0.66918 0.68099 0.71023 0.71778 0.71944 0.75859 0.77952 0.80511 0.83488 0.85246 0.87998 0.89144 0.93345 0.96107 0.99248 1.00706 1.04754 1.05026 1.07487 1.11831 1.12983 1.15149 1.20623 1.24652 1.33312 1.46907 5.83636 5.84625 5.84828 5.86127 5.87191 5.87481 5.88540 5.88564 5.90220 5.91137 5.95925 5.99374 8.67857 8.80240 8.89709 8.92366 22.19864 22.49902 22.52642 22.55366 22.63281 22.63794 22.75169 31.49793 217.56281 217.70849 217.80650 217.84440 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73358 -100.72200 -100.72115 -100.71851 -14.04356 -10.00170 -9.99323 -9.99206 -9.98977 -9.98975 -9.94450 -9.93591 -9.21246 -9.20111 -9.20006 -9.19745 -7.03829 -7.02737 -7.02634 -7.02444 -7.02409 -7.02370 -7.01285 -7.01247 -7.01193 -7.01134 -7.00937 -7.00871 -0.89445 -0.84400 -0.82629 -0.79280 -0.78599 -0.75728 -0.70196 -0.66728 -0.64636 -0.57946 -0.55453 -0.50846 -0.48178 -0.46294 -0.42976 -0.41837 -0.41825 -0.41098 -0.38878 -0.37941 -0.37359 -0.36326 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97492 1.00955 1.09336 0.92091 1.78166 1.80331 1.80238 0.22901 0.22688 0.22777 0.65462 0.93467 0.91408 0.56360 0.92589 0.96783 0.74384 1.22400 0.97493 1.00970 1.09120 0.93172 1.79909 1.78535 1.80281 0.22735 0.22860 0.22768 0.87900 0.70269 0.92029 0.87027 0.62364 0.97181 0.74384 1.22400 0.97484 1.00993 1.09374 0.92233 1.78119 1.80386 1.80220 0.22897 0.22695 0.22772 0.64948 0.94074 0.91253 0.54636 0.95132 0.96272 0.74384 1.22400 0.97484 1.00992 1.09362 0.92249 1.80084 1.78395 1.80248 0.22721 0.22877 0.22772 0.90189 0.68463 0.91580 0.89699 0.59571 0.96952 1.15904 0.83131 0.81025 0.72934 0.96345 0.95653 1.20639 0.13847 0.15821 0.48054 1.17437 0.81406 0.76502 0.24958 0.88603 0.87050 0.81616 -0.33864 -0.18482 0.16274 1.17434 0.81403 0.72779 0.69818 0.75433 0.90855 0.90635 -0.00634 0.04304 0.26638 1.17434 0.81399 0.72735 0.72583 0.87925 0.77649 0.91378 0.04452 0.00408 0.26859 1.17443 0.81396 0.74317 0.65456 0.77038 0.94147 0.84172 -0.06075 -0.04818 0.23772 1.17445 0.81395 0.74477 0.64867 0.91512 0.78909 0.84196 -0.01038 -0.11085 0.24137 1.17429 0.81413 0.74624 0.50813 0.89474 0.92217 0.82797 0.06091 0.13379 0.22553 1.17426 0.81444 0.73400 0.69185 0.77304 0.94769 0.96337 0.08434 0.20287 0.22262 0.48969 0.19875 0.50554 0.20493 0.51038 0.23986 0.51302 0.27180 0.51038 0.23998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl N C C C C C C C H H H H H 0.001705 -0.013993 -0.002738 -0.004230 -0.433535 0.785008 -0.286666 -0.328212 -0.068481 -0.048146 -0.307893 -0.608485 0.311557 0.289529 0.249763 0.215179 0.249639 0.00000 6.32406131e-01 -1.03178616e+00 -6.94148630e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6074 -2.6225 -0.1764 3.0810 -97.7433 -90.8479 -99.3733 -9.1997 -0.2277 1.3567 -1.7552 5.1403 -3.3851 -9.1997 -0.2277 1.3567 55.5512 -59.2493 19.1409 17.9269 -18.5163 4.4993 14.0584 -10.7397 5.4665 1.7180 -2458.6075 -1967.6064 -160.3327 -170.6562 150.9042 -181.7950 38.0281 161.6421 31.3564 -727.0948 -447.3102 -386.3403 15.3844 46.7149 -45.2418 0 -2163.9437578 4.439E-9 1.451E-4 -1.30492,3.8216573,-2.5167373,-6.8397566,-0.1693101,1.0086579 C01 [X(C7H5Cl4N1)] 0.6324061 -1.0317862 -0.0694149 @ 0.000009950 0.000047175 -0.000026051 -0.000128913 -0.000068292 0.000022340 0.000156572 -0.000054678 -0.000021687 -0.000003086 -0.000145434 -0.000002175 -0.000051933 0.000112907 -0.000124817 0.000380510 -0.000557500 0.000022284 -0.000235594 0.000207119 0.000016410 -0.000083966 0.000362535 0.000016144 -0.000227846 -0.000220633 0.000026746 0.000327720 -0.000035143 -0.000043811 -0.000113425 0.000120812 0.000007308 0.000042169 0.000135769 0.000032902 -0.000030819 0.000094581 0.000029554 0.000014475 -0.000005527 -0.000005229 -0.000025121 0.000002645 0.000025915 -0.000022839 -0.000024085 0.000007618 -0.000007854 0.000027748 0.000016550 239.89359999999994 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288344 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.89359999999994 0 1 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11830.inp" -scrdir="/scratch/" chk=000288344-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 000288344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 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 3 2 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 (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| 0.000559 0.000160 0.024360 0.007655 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.565401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.7884195929 162 356 162 61 61 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.89359999999994 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.644510 0.000000 6.442024 3.241580 0.000000 3.189961 6.418121 5.493040 0.000000 3.243146 2.960518 5.214658 5.333523 0.000000 2.842669 2.804926 4.164112 4.151762 1.385276 0.000000 1.819034 4.117024 4.625874 2.809126 2.524456 1.436131 0.000000 4.144805 1.823414 2.803573 4.594960 2.419400 1.443937 2.436011 0.000000 4.633562 2.796935 1.809555 4.058416 3.722238 2.493728 2.816490 1.401176 0.000000 2.775854 4.607076 4.065284 1.811796 3.786044 2.476842 1.411648 2.783692 2.406725 0.000000 4.111559 4.119374 2.761929 2.748628 4.283660 2.902197 2.468897 2.445269 1.407186 1.405356 0.000000 3.072317 4.365365 6.654074 5.861293 1.470941 2.600614 3.216205 3.850517 5.078837 4.620934 5.419031 0.000000 4.261454 2.329709 5.102726 6.159816 1.021873 2.023168 3.376687 2.484562 3.884473 4.497530 4.732021 2.120111 0.000000 4.953667 4.978004 2.892934 2.869786 5.374062 3.992819 3.456858 3.437037 2.181218 2.179678 1.090636 6.496375 5.799775 0.000000 2.823763 4.991827 7.065375 5.734072 2.150158 2.998370 3.309148 4.311515 5.429696 4.682156 5.608391 1.103130 2.867035 6.650659 0.000000 4.162865 4.557124 7.230504 6.947848 2.081309 3.423696 4.251466 4.469495 5.800747 5.637068 6.317513 1.103260 2.235535 7.406370 1.786541 0.000000 2.828885 4.984892 7.052656 5.725041 2.149370 2.991830 3.302556 4.302281 5.417989 4.672048 5.596044 1.103100 2.868368 6.637327 1.789358 1.786453 0.000000 C7H5Cl4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.89359999999994 AuxInfo=1/0/N:12,11,9,10,8,7,6,3,4,2,1,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s2s6;s3s8;s4s7;s9s10;s5;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.6606903 0.4297057 0.2608013 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= 4851 NPrTT= 22841 LenC2= 4194 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2163.78816341323 -2163.81446244369 -0.026299030456 -2163.90442409176 -0.089961648075 -2163.92133973445 -0.016915642686 -2163.94181599255 -0.020476258100 -2163.94343888091 -0.001622888362 -2163.94361544441 -0.000176563503 -2163.94362551111 -0.000010066697 -2163.94362629581 -0.000000784695 -2163.94376997682 -0.000143681011 -2163.94377014203 -0.000000165208 -2163.94376978518 0.000000356848 -2163.94377026821 -0.000000483033 -2163.94377026911 -0.000000000899 -2163.94377026923 -0.000000000126 -2163.94377026929 -0.000000000053 -2163.94377026931 -0.000000000026 -2163.94377027 17 2.157199666476e+03 -7.263072152025e+03 1.873140295687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336925. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 3.60D+02 1.35D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 7.36D+01 1.51D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 7.79D-01 1.53D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 1.18D-03 5.67D-03. 48 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 6.08D-07 1.09D-04. 14 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 1.52D-10 1.78D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 3.66D-14 4.22D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.85D-09 XBig12= 3.34D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.091 -1.668 155.111 0.014 -0.057 48.518 317.796 0.890 302.722 0.059 -0.260 69.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600S 2018-04-14T15:21:57.000+02:00 -100.73357 -100.72199 -100.72114 -100.71849 -14.04354 -10.00170 -9.99323 -9.99206 -9.98977 -9.98975 -9.94450 -9.93591 -9.21245 -9.20110 -9.20005 -9.19744 -7.03828 -7.02736 -7.02633 -7.02443 -7.02408 -7.02369 -7.01284 -7.01246 -7.01193 -7.01133 -7.00935 -7.00870 -0.89445 -0.84399 -0.82629 -0.79279 -0.78599 -0.75727 -0.70196 -0.66728 -0.64636 -0.57945 -0.55453 -0.50845 -0.48177 -0.46293 -0.42976 -0.41837 -0.41825 -0.41098 -0.38878 -0.37941 -0.37359 -0.36326 -0.34632 -0.32629 -0.30531 -0.30304 -0.29511 -0.29400 -0.27843 -0.26973 -0.26408 -0.22752 -0.19541 -0.07771 -0.06581 -0.05424 -0.04155 -0.01833 0.02452 0.05522 0.07022 0.08413 0.11376 0.13883 0.15954 0.17319 0.17327 0.19671 0.20728 0.21409 0.21861 0.25771 0.26272 0.27527 0.29441 0.32490 0.32890 0.33086 0.34402 0.34975 0.36588 0.37096 0.37448 0.39001 0.39234 0.40435 0.43530 0.45615 0.48104 0.49292 0.50695 0.51795 0.51829 0.55985 0.56030 0.61744 0.62313 0.63862 0.65424 0.66324 0.66918 0.68103 0.71023 0.71780 0.71945 0.75864 0.77957 0.80514 0.83489 0.85246 0.87998 0.89151 0.93345 0.96107 0.99247 1.00706 1.04756 1.05026 1.07488 1.11828 1.12978 1.15148 1.20630 1.24653 1.33316 1.46914 5.83637 5.84624 5.84830 5.86128 5.87190 5.87482 5.88543 5.88564 5.90220 5.91138 5.95924 5.99377 8.67859 8.80242 8.89712 8.92370 22.19865 22.49903 22.52643 22.55367 22.63281 22.63795 22.75169 31.49795 217.56282 217.70851 217.80651 217.84442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl N C C C C C C C H H H H H 0.001671 -0.013985 -0.002719 -0.004239 -0.433580 0.784950 -0.286408 -0.328254 -0.068588 -0.048135 -0.307909 -0.608457 0.311554 0.289535 0.249764 0.215162 0.249637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl N C C C C C C C 0.001671 -0.013985 -0.002719 -0.004239 -0.122026 0.784950 -0.286408 -0.328254 -0.068588 -0.048135 -0.018374 0.106106 0.00000 -1.05049653e-01 1.20764401e+00 5.51611650e-03 1.68090994e+02 -1.66824162e+00 1.55110544e+02 1.43193059e-02 -5.71203859e-02 4.85178023e+01 -40.0450 -0.0011 -0.0010 0.0015 0.6268 4.5091 6.1095 66.4998 99.7827 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 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 -40.0362 66.4996 99.7787 142.9638 186.9402 193.9894 206.5224 217.0093 249.5152 266.6118 301.4709 314.7568 321.3329 351.0657 431.7872 513.3131 538.6812 556.5536 565.2645 565.6439 680.3977 722.3124 796.4612 803.1122 872.8577 1021.8703 1109.3646 1116.4010 1133.8953 1179.0363 1251.4212 1314.8138 1406.0094 1428.0304 1470.7834 1473.2043 1489.5659 1519.0033 1561.5271 1589.0028 2993.9619 3084.0974 3095.8453 3201.0967 3524.2422 3.6329 21.2275 5.6594 8.1827 26.0576 9.0018 1.0449 22.2346 5.8238 5.5511 19.1140 18.8085 11.3304 6.0148 7.8737 1.3457 7.1597 8.6877 7.3187 3.1162 7.4214 6.9634 12.0112 1.5114 5.9884 7.7673 5.3657 1.2725 1.5993 1.5333 7.7139 4.6409 4.5772 1.9000 1.0428 1.7513 1.1591 2.6705 2.2672 5.5238 1.0336 1.1024 1.1011 1.0935 1.0755 0.0034 0.0553 0.0332 0.0985 0.5365 0.1996 0.0263 0.6169 0.2136 0.2325 1.0235 1.0979 0.6893 0.4368 0.8649 0.2089 1.2241 1.5855 1.3778 0.5874 2.0242 2.1405 4.4892 0.5744 2.6881 4.7787 3.8907 0.9345 1.2115 1.2558 7.1176 4.7269 5.3312 2.2829 1.3291 2.2394 1.5152 3.6304 3.2571 8.2174 5.4587 6.1777 6.2177 6.6019 7.8704 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