Gaussian 09 GINC-KIMIK2069 CBGUSER 000232983 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.4601999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13861.inp" -scrdir="/scratch/" chk=000232983.chk nprocshared=4 mem=3GB #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 000232983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 12 13 13 14 14 15 15 16 11 11 11 8 23 12 24 10 8 10 18 11 17 10 12 13 14 15 19 16 20 16 21 22 1.7665 1.7479 1.7459 1.405 0.9837 1.3746 0.9907 1.2208 1.4631 1.4102 1.025 1.5649 1.1312 1.4868 1.406 1.4115 1.4056 1.3926 1.0984 1.3934 1.0859 1.4019 1.0891 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 12 8 8 10 4 4 4 7 7 11 10 10 12 6 6 7 1 1 1 2 2 3 5 5 9 9 9 15 12 12 16 13 13 16 14 14 15 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 10 18 18 7 11 17 11 17 17 12 13 13 7 9 9 2 3 8 3 8 8 9 14 14 15 19 19 16 20 20 16 21 21 15 22 22 113.9812 112.6179 120.068 118.4678 121.3569 111.8735 107.6986 104.142 109.888 112.0695 110.9762 126.846 115.9747 117.1709 119.2282 122.7224 118.0231 108.1541 108.7772 110.0237 109.5471 109.1511 111.1338 117.2631 120.3521 122.3846 121.279 118.2221 120.4985 118.7183 120.6791 120.6026 120.0924 119.9471 119.9602 120.353 119.7666 119.8803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 23 23 23 24 24 10 10 10 18 18 18 8 8 18 18 4 4 4 7 7 7 17 17 17 12 12 13 13 10 10 13 13 10 10 12 12 5 5 9 9 9 9 19 19 12 12 20 20 13 13 21 21 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 11 17 9 14 4 11 17 4 11 17 6 9 6 9 1 2 3 1 2 3 1 2 3 6 7 6 7 5 14 5 14 15 19 15 19 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 22 -51.6254 69.2315 -172.8695 -179.9541 -0.1094 -113.9779 126.4445 2.5646 62.3065 -57.2711 178.849 -3.5746 178.2385 -179.7494 2.0637 -61.6605 56.8689 177.7971 60.4337 178.9631 -60.1086 -175.052 -56.5225 64.4057 167.2786 -14.6022 -11.6326 166.4866 0.5874 -179.2539 179.4871 -0.3542 179.5419 -0.2382 0.5213 -179.2588 -179.8155 0.1263 0.021 179.9628 -0.3586 179.8163 179.4165 -0.4087 0.1603 -179.9107 -179.7816 0.1474 0.0052 -179.9237 179.8304 -0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38032 LenC2= 6643 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00581 0.00947 0.01205 0.01517 0.01644 0.01817 0.01852 0.01990 0.02056 0.02060 0.02091 0.02117 0.02124 0.02145 0.03536 0.03787 0.05446 0.05734 0.08083 0.08436 0.08901 0.15539 0.15644 0.15990 0.16000 0.16001 0.16012 0.16064 0.17904 0.19688 0.20994 0.21867 0.22000 0.22454 0.23867 0.24429 0.24882 0.25003 0.25046 0.25291 0.25397 0.25670 0.29111 0.30352 0.30697 0.30928 0.33660 0.33895 0.34620 0.34930 0.35269 0.36747 0.41100 0.41568 0.43497 0.43921 0.44361 0.44760 0.45595 0.45834 0.47349 0.49364 0.49492 0.50846 0.91960 RFO step: Lambda=-6.16527653D-07. 1 2 3 0.00195416 0.00000242 0.00000000 0.00000213 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D46 D47 D48 D49 D50 D51 D52 3.58949 3.48925 3.50314 2.74749 1.87885 2.67221 1.86614 2.39846 2.73171 2.63760 1.94739 2.94657 2.08495 2.84871 2.69003 2.68343 2.67110 2.65928 2.06913 2.66453 2.07446 2.67377 2.06766 2.06951 1.91020 1.95162 2.10181 2.11672 2.06430 1.99255 1.92329 1.82430 1.93413 1.88590 1.89815 2.20366 2.02861 2.05090 2.12509 2.11681 2.04126 1.89015 1.89763 1.89894 1.90643 1.93697 1.93280 2.06932 2.09732 2.11654 2.12642 2.03423 2.12254 2.09191 2.09450 2.09677 2.08669 2.09729 2.09920 2.09391 2.08686 2.10241 -1.05048 1.13916 -3.10733 3.10435 -0.03851 -1.80444 2.29483 0.21681 1.30835 -0.87556 -2.95358 -0.04601 3.10305 3.12353 -0.01060 -1.12043 0.95758 3.07807 1.10203 -3.10314 -0.98266 -3.11054 -1.03252 1.08796 -3.13801 -0.00385 -0.00084 3.13333 -0.00657 3.13631 3.13950 -0.00082 -3.13745 0.00316 0.00013 3.14073 -3.13965 0.00180 0.00064 -3.14110 0.00073 -3.14145 -3.13983 0.00118 0.00024 -3.14137 -3.14121 0.00037 -0.00091 3.14070 3.14127 -0.00031 0.00023 -0.00018 -0.00001 0.00010 0.00007 0.00001 -0.00002 0.00008 -0.00001 -0.00005 0.00005 0.00023 -0.00007 0.00013 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00006 0.00005 0.00001 0.00000 -0.00013 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00005 0.00003 -0.00008 -0.00003 -0.00003 0.00000 -0.00003 0.00005 0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00003 0.00001 0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00004 0.00001 -0.00005 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00027 -0.00035 -0.00028 -0.00001 -0.00004 -0.00009 -0.00003 -0.00009 0.00003 -0.00001 -0.00007 0.00018 -0.00013 0.00003 0.00008 0.00004 0.00008 0.00005 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00017 -0.00004 0.00003 -0.00001 -0.00002 0.00009 0.00012 0.00022 -0.00011 -0.00011 -0.00021 0.00005 -0.00006 0.00001 0.00003 0.00015 -0.00018 0.00001 0.00008 0.00000 0.00011 -0.00011 -0.00009 0.00011 -0.00003 -0.00008 0.00004 0.00003 -0.00006 0.00007 -0.00007 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00035 0.00037 0.00030 0.00002 -0.00035 -0.00065 -0.00079 -0.00040 -0.00084 -0.00098 -0.00059 -0.00050 0.00012 -0.00032 0.00030 -0.00034 -0.00040 -0.00039 -0.00021 -0.00027 -0.00026 -0.00055 -0.00060 -0.00060 -0.00114 -0.00176 -0.00090 -0.00151 -0.00006 0.00032 -0.00030 0.00007 -0.00007 -0.00014 0.00015 0.00008 0.00017 0.00016 -0.00021 -0.00022 -0.00022 -0.00010 -0.00015 -0.00003 0.00013 0.00004 0.00015 0.00005 0.00008 0.00018 -0.00004 0.00005 0.00098 -0.00073 -0.00006 0.00029 0.00017 0.00001 -0.00003 0.00010 -0.00006 -0.00007 0.00014 0.00066 -0.00011 0.00037 -0.00003 -0.00006 0.00005 0.00007 0.00001 -0.00005 0.00017 0.00012 0.00002 0.00000 -0.00086 0.00007 0.00002 0.00010 -0.00019 0.00014 0.00000 -0.00031 0.00052 -0.00029 -0.00014 -0.00014 0.00010 0.00003 0.00025 0.00004 -0.00029 -0.00011 -0.00020 -0.00018 0.00005 0.00033 0.00008 0.00007 0.00013 -0.00019 0.00013 -0.00020 0.00007 0.00026 -0.00024 -0.00001 -0.00011 0.00004 0.00007 -0.00012 0.00000 0.00013 -0.00063 0.00018 -0.00015 -0.00316 -0.00304 0.00170 0.00116 0.00120 -0.00077 -0.00131 -0.00127 -0.00043 -0.00139 0.00196 0.00101 -0.00198 -0.00202 -0.00167 -0.00140 -0.00144 -0.00109 -0.00153 -0.00157 -0.00122 -0.00087 0.00008 -0.00079 0.00017 0.00032 0.00020 0.00023 0.00011 -0.00015 0.00021 -0.00007 0.00028 -0.00021 -0.00041 -0.00009 -0.00029 0.00002 -0.00019 -0.00035 -0.00056 0.00004 -0.00005 0.00023 0.00014 0.00000 0.00009 0.00021 0.00030 0.00071 -0.00108 -0.00033 0.00028 0.00013 -0.00008 -0.00005 0.00001 -0.00003 -0.00008 0.00007 0.00085 -0.00024 0.00041 0.00004 -0.00002 0.00013 0.00011 -0.00001 -0.00003 0.00020 0.00015 0.00004 0.00002 -0.00103 0.00003 0.00005 0.00009 -0.00021 0.00023 0.00013 -0.00010 0.00041 -0.00040 -0.00035 -0.00009 0.00005 0.00005 0.00029 0.00019 -0.00047 -0.00010 -0.00012 -0.00018 0.00017 0.00023 -0.00001 0.00017 0.00010 -0.00027 0.00017 -0.00017 0.00000 0.00033 -0.00031 -0.00001 -0.00013 0.00007 0.00006 -0.00014 0.00003 0.00010 -0.00029 0.00055 0.00015 -0.00314 -0.00339 0.00105 0.00037 0.00080 -0.00161 -0.00229 -0.00186 -0.00093 -0.00127 0.00164 0.00130 -0.00232 -0.00242 -0.00206 -0.00161 -0.00171 -0.00135 -0.00208 -0.00218 -0.00182 -0.00201 -0.00168 -0.00168 -0.00135 0.00026 0.00051 -0.00007 0.00018 -0.00023 0.00007 0.00007 0.00036 -0.00004 -0.00025 -0.00030 -0.00051 -0.00020 -0.00029 -0.00051 -0.00059 0.00017 -0.00002 0.00038 0.00019 0.00008 0.00026 0.00016 0.00035 3.59020 3.48817 3.50281 2.74777 1.87898 2.67213 1.86609 2.39847 2.73169 2.63752 1.94747 2.94741 2.08471 2.84912 2.69007 2.68341 2.67123 2.65939 2.06912 2.66450 2.07466 2.67393 2.06770 2.06953 1.90917 1.95165 2.10187 2.11681 2.06410 1.99278 1.92342 1.82420 1.93454 1.88550 1.89781 2.20357 2.02866 2.05095 2.12537 2.11700 2.04079 1.89005 1.89751 1.89876 1.90660 1.93720 1.93279 2.06949 2.09742 2.11627 2.12659 2.03406 2.12254 2.09223 2.09419 2.09676 2.08656 2.09737 2.09926 2.09377 2.08689 2.10252 -1.05076 1.13971 -3.10718 3.10121 -0.04191 -1.80339 2.29519 0.21761 1.30675 -0.87785 -2.95544 -0.04694 3.10178 3.12517 -0.00930 -1.12275 0.95517 3.07601 1.10041 -3.10485 -0.98401 -3.11262 -1.03470 1.08615 -3.14003 -0.00552 -0.00252 3.13198 -0.00631 3.13682 3.13942 -0.00064 -3.13767 0.00322 0.00020 3.14110 -3.13969 0.00155 0.00034 3.14158 0.00053 3.14145 -3.14033 0.00059 0.00041 -3.14138 -3.14083 0.00056 -0.00083 3.14096 3.14143 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000049 0.008966 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.751381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 12 13 13 14 14 15 15 16 11 11 11 8 23 12 24 10 8 10 18 11 17 10 12 13 14 15 19 16 20 16 21 22 1.8995 1.8464 1.8538 1.4539 0.9942 1.4141 0.9875 1.2692 1.4456 1.3958 1.0305 1.5593 1.1033 1.5075 1.4235 1.42 1.4135 1.4072 1.0949 1.41 1.0978 1.4149 1.0942 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 12 8 8 10 4 4 4 7 7 11 10 10 12 6 6 7 1 1 1 2 2 3 5 5 9 9 9 15 12 12 16 13 13 16 14 14 15 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 10 18 18 7 11 17 11 17 17 12 13 13 7 9 9 2 3 8 3 8 8 9 14 14 15 19 19 16 20 20 16 21 21 15 22 22 109.4462 111.8196 120.425 121.2791 118.276 114.1646 110.1965 104.5247 110.8175 108.0544 108.7562 126.2605 116.2311 117.508 121.7585 121.2845 116.9556 108.2975 108.726 108.801 109.2305 110.9803 110.7415 118.5632 120.1677 121.2691 121.8347 116.5528 121.6125 119.8576 120.0063 120.1361 119.5585 120.1662 120.2753 119.9721 119.5684 120.4595 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D46 D47 D48 D49 D50 D51 23 23 23 24 24 10 10 10 18 18 18 8 8 18 18 4 4 4 7 7 7 17 17 17 12 12 13 13 10 10 13 13 10 10 12 12 5 5 9 9 9 9 19 19 12 12 20 20 13 13 21 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 11 17 9 14 4 11 17 4 11 17 6 9 6 9 1 2 3 1 2 3 1 2 3 6 7 6 7 5 14 5 14 15 19 15 19 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 -60.188 65.2693 -178.0368 177.8661 -2.2066 -103.3869 131.484 12.4221 74.9632 -50.1659 -169.2278 -2.6361 177.7915 178.965 -0.6074 -64.1959 54.8655 176.3604 63.1415 -177.7971 -56.3022 -178.2207 -59.1592 62.3356 -179.795 -0.2204 -0.0481 179.5264 -0.3762 179.6973 179.8798 -0.0467 -179.7624 0.181 0.0074 179.9508 -179.8887 0.1031 0.0366 180.0284 0.0416 180.0081 -179.8989 0.0676 0.0138 -179.987 -179.978 0.0212 -0.0521 179.9486 179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.4601999999999 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22400 0.97445 1.01110 1.08673 0.90235 1.80235 1.80101 1.78511 0.22692 0.22708 0.22866 0.92311 0.90563 0.70038 0.90219 0.86737 0.53537 0.74385 1.22399 0.97464 1.01062 1.09248 0.89479 1.78407 1.80227 1.80198 0.22874 0.22674 0.22684 0.68783 0.92478 0.91991 0.49065 0.86748 0.88061 0.74385 1.22399 0.97459 1.01074 1.09229 0.89203 1.80341 1.78171 1.80319 0.22667 0.22888 0.22671 0.93883 0.65820 0.93562 0.90825 0.42908 0.91437 1.13227 0.85952 0.94334 0.88779 1.32166 1.00591 1.14721 0.49164 0.23818 0.33211 1.13221 0.85956 0.93847 0.89404 1.19321 1.21349 1.08013 0.44222 0.43352 0.29769 1.13242 0.85927 0.96855 0.84162 1.26272 1.07183 1.08309 0.40532 0.37895 0.23770 1.15917 0.83109 0.82213 0.72174 0.95187 1.15125 1.01223 0.12876 0.43169 0.17659 1.17448 0.81415 0.74599 0.47907 0.80511 0.74677 0.96684 0.03720 0.03404 0.23803 1.17425 0.81385 0.74882 0.46355 0.89592 0.86241 0.89009 -0.01500 0.12550 -0.04890 1.17447 0.81396 0.79360 0.20865 0.90257 0.76871 0.84795 0.05170 0.13751 0.08019 1.17457 0.81360 0.71520 0.96449 0.86349 0.82916 0.83769 0.21131 0.23735 0.21129 1.17441 0.81382 0.77544 0.31441 0.91051 0.79430 0.84423 -0.00851 0.11972 0.00849 1.17440 0.81398 0.75691 0.55871 0.91672 0.79645 0.89697 0.04298 0.17172 0.18173 1.17428 0.81413 0.74643 0.51403 0.89345 0.85718 0.90686 0.06696 0.22569 0.21047 1.17435 0.81416 0.75194 0.52012 0.91198 0.83523 0.88793 0.04192 0.21221 0.10094 1.17442 0.81412 0.76049 0.50522 0.93052 0.80390 0.87550 0.14817 0.14283 0.03435 0.49037 0.18591 0.47733 0.16218 0.50754 0.21261 0.51706 0.25498 0.51731 0.24272 0.51684 0.24730 0.48429 0.16820 0.47569 0.14845 5.1989 0.6057 4.4816 6.8906 -105.6782 -112.2447 -110.3797 -1.1158 4.8224 8.8684 3.7560 -2.8105 -0.9455 -1.1158 4.8224 8.8684 313.2207 40.8795 -74.9647 85.5748 -7.5443 -24.0208 102.0755 22.0881 -26.1654 8.8914 -5589.8859 -802.8494 -1033.1893 273.5221 518.9685 374.0107 -74.2604 456.0291 -82.2661 -1104.0364 -1100.1296 -292.0832 24.3953 98.1990 118.9067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.4601999999999 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036366 0.000000 3.050480 3.016718 0.000000 3.179000 3.088282 4.120076 0.000000 4.094896 6.288067 4.710001 4.611527 0.000000 5.338507 5.234980 4.189109 3.657352 4.257842 0.000000 3.173918 4.114463 3.111627 2.433971 2.658542 2.328921 0.000000 2.819280 2.811096 2.813389 1.453910 3.976655 2.801353 1.445561 0.000000 5.367534 6.497810 4.811145 4.650278 2.439432 2.422908 2.475514 3.822192 0.000000 4.546674 5.150327 3.842224 3.390652 2.991343 1.269211 1.395759 2.466032 1.507473 0.000000 1.899475 1.846430 1.853781 2.471937 4.483790 4.048574 2.474478 1.559257 4.832644 3.636206 0.000000 5.230024 6.988462 5.199203 5.164239 1.414070 3.746339 2.983669 4.428245 1.423502 2.614811 5.197603 0.000000 6.743281 7.599303 5.840611 5.758199 3.721535 2.800586 3.741718 4.951421 1.420012 2.486201 6.033135 2.431057 0.000000 6.492428 8.383268 6.440233 6.540307 2.450800 4.894535 4.395694 5.840608 2.472465 3.894784 6.575928 1.413484 2.813513 0.000000 7.767708 8.897806 6.968596 7.017762 4.234612 4.207382 4.942188 6.245426 2.470789 3.806832 7.254906 2.820557 1.407228 2.446098 0.000000 7.657373 9.243194 7.227268 7.352442 3.737192 5.077844 5.203571 6.618434 2.854336 4.357871 7.486264 2.443458 2.438584 1.410006 1.414900 0.000000 3.802836 2.974602 3.003794 2.033656 4.728721 2.312014 2.072562 1.103308 4.008763 2.510908 2.180572 4.906289 4.891552 6.283407 6.267956 6.861645 0.000000 2.812496 4.532545 3.376393 2.926393 1.824535 3.234088 1.030517 2.167605 2.604082 2.091138 2.771354 2.573460 4.009010 3.949139 5.008340 4.981919 3.014212 0.000000 7.109838 7.521934 5.926706 5.767927 4.581559 2.381409 3.990545 4.968324 2.146020 2.602604 6.128480 3.408204 1.094936 3.907968 2.189632 3.443449 4.668628 4.500067 0.000000 6.715376 8.910611 6.971371 7.125705 2.686878 5.875117 5.065679 6.489160 3.463332 4.790529 7.082171 2.180588 3.911265 1.097757 3.442252 2.178852 7.057215 4.435352 5.005646 0.000000 8.796853 9.754733 7.820107 7.889281 5.328748 4.833718 5.890575 7.125061 3.457681 4.659829 8.173633 3.914704 2.173691 3.439050 1.094158 2.181769 7.029761 6.042118 2.531023 4.348541 0.000000 8.622288 10.310770 8.227524 8.414716 4.618298 6.145730 6.278785 7.701549 3.949452 5.452762 8.536960 3.433606 3.434943 2.170577 2.184548 1.095137 7.956498 6.002887 4.358728 2.501553 2.521683 0.000000 2.738514 3.446359 4.419519 0.994245 4.310216 4.320042 2.652834 2.016156 4.841733 3.792063 2.696284 5.083636 6.066791 6.416905 7.221899 7.370599 2.876011 2.785320 6.240394 6.864928 8.161109 8.394395 0.000000 4.507843 6.990359 5.383118 5.407383 0.987519 5.235858 3.599212 4.849413 3.279407 3.972431 5.200065 2.003209 4.432607 2.510400 4.695071 3.912991 5.661806 2.683556 5.379506 2.317154 5.773394 4.618901 4.980536 0.000000 0.7911820 0.1979029 0.1854587 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38032 LenC2= 6627 LenP2D= 20809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.12D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.00118358149 -2006.20809157014 0.793092011348 -2007.09118693633 -0.883095366187 -2007.25482542899 -0.163638492661 -2007.29219307205 -0.037367643057 -2007.30783754841 -0.015644476366 -2007.30849669232 -0.000659143908 -2007.30876129584 -0.000264603514 -2007.30878071924 -0.000019423402 -2007.30878734876 -0.000006629519 -2007.30878970777 -0.000002359018 -2007.30887826953 -0.000088561757 -2007.30887837709 -0.000000107557 -2007.30887811898 0.000000258111 -2007.30887875117 -0.000000632197 -2007.30887879236 -0.000000041182 -2007.30887879315 -0.000000000796 -2007.30887879329 -0.000000000133 -2007.30887879326 0.000000000028 -2007.30887879 19 2.001659301368e+03 -7.726212161267e+03 2.227711661577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04540961e+00 2.38314983e-01 1.76320794e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014655577 0.020614893 0.050894696 -0.050639556 0.014121040 -0.016079299 0.007975601 -0.053482436 -0.005083922 -0.006849126 0.033831205 -0.014765579 -0.012100199 0.017690881 0.023364717 -0.017940118 -0.017396036 -0.064875229 -0.004013670 -0.005644994 -0.008510200 0.009953020 -0.012627543 -0.000789939 0.003834464 -0.004792562 -0.006627049 0.001303999 0.020375216 0.059291942 0.018485247 0.007843333 -0.029188776 0.004773017 -0.004100692 -0.001660083 -0.006428213 -0.003144264 -0.008886144 -0.002732654 0.000665319 -0.001080319 0.006311695 -0.006483490 -0.006859281 0.012664612 -0.004219666 0.001071461 0.008002636 -0.003413491 0.019404705 0.005064038 -0.000492238 -0.001071439 -0.000621921 0.002130756 0.002601873 0.002913123 0.003063245 0.006461724 0.001858467 -0.002177378 -0.002163138 0.002399886 -0.000451475 0.000706061 0.002451027 -0.001058617 0.006308849 -0.001320955 -0.000851007 -0.002465631 0.064875229 0.017956045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2007.33688354780 -2007.33703191912 -0.000148371317 -2007.33702471904 0.000007200078 -2007.33703395760 -0.000009238562 -2007.33718328575 -0.000149328152 -2007.33718259176 0.000000693990 -2007.33718353423 -0.000000942473 -2007.33718363622 -0.000000101982 -2007.33718369037 -0.000000054152 -2007.33718369072 -0.000000000352 -2007.33718369083 -0.000000000113 -2007.33718369086 -0.000000000025 -2007.33718369 12 2.000581610910e+03 -7.667404797309e+03 2.198929080675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74387 1.22397 0.97481 1.01132 1.09002 0.91584 1.80155 1.79720 1.78788 0.22738 0.22791 0.22897 0.90823 0.85083 0.72847 0.92010 0.83317 0.67582 0.74388 1.22396 0.97502 1.01077 1.09815 0.90435 1.78214 1.80258 1.80178 0.22926 0.22706 0.22712 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1.17432 0.81415 0.74637 0.52744 0.88874 0.83366 0.91515 0.04999 0.24208 0.19470 1.17438 0.81417 0.75239 0.53191 0.91133 0.80491 0.90070 0.05004 0.22594 0.08180 1.17445 0.81414 0.76047 0.51747 0.93031 0.77520 0.88841 0.14338 0.18155 0.00906 0.50058 0.18001 0.46968 0.14143 0.50725 0.20778 0.51229 0.26662 0.51447 0.24667 0.51471 0.24933 0.48276 0.17287 0.47557 0.14291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O O N C C C C C C C C C H H H H H H H H 0.052665 0.143102 0.125541 -0.362764 -0.511646 -0.275722 -0.378527 -0.028292 0.099931 0.221226 -0.622303 0.254734 -0.304408 -0.386600 -0.247573 -0.194441 0.319406 0.388894 0.284974 0.221097 0.238857 0.235959 0.344369 0.381522 0.00000 2.14760567e+00 2.29162651e-01 1.71693501e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4587 0.5825 4.3640 7.0129 -104.7901 -113.0657 -111.7809 -2.1381 4.5832 6.4876 5.0888 -3.1868 -1.9020 -2.1381 4.5832 6.4876 310.2033 32.0760 -91.5285 76.7230 -18.6221 -35.6924 114.5171 9.7996 -32.5306 6.3317 -5495.7819 -801.4365 -1195.1612 349.5405 565.8347 455.5179 -106.2772 530.2992 -99.8913 -1112.9642 -1129.7496 -341.3602 12.6223 119.0257 148.9906 0 -2007.3371837 9.662E-9 9.032E-5 3.7834155,-2.3693003,-1.4141152,-1.5896085,3.4075085,4.8233834 C01 [X(C9H8Cl3N1O3)] 2.1476057 0.2291627 1.716935 @ 0.000052591 0.000102001 0.000196576 0.000166608 -0.000037699 0.000066487 -0.000011137 0.000013995 0.000011875 -0.000099342 0.000094547 -0.000193687 0.000029030 0.000070763 -0.000008600 -0.000020595 -0.000027160 -0.000076818 -0.000015857 -0.000133393 -0.000083513 0.000226110 0.000031922 0.000002769 0.000138161 -0.000073118 0.000023078 -0.000140865 0.000103197 0.000022160 -0.000408190 -0.000168538 -0.000159276 -0.000071384 0.000035482 0.000062439 -0.000015390 -0.000000996 0.000047751 0.000010366 -0.000051382 -0.000152593 0.000012250 -0.000008596 -0.000063873 0.000042525 0.000015458 0.000075285 0.000037764 0.000024633 0.000052507 0.000054383 0.000038612 0.000024365 -0.000012128 0.000019883 0.000000172 0.000012547 0.000033963 0.000052088 -0.000000921 -0.000016744 0.000000065 0.000003652 0.000007196 0.000006969 0.000039005 -0.000021331 0.000085809 -0.000029181 -0.000052696 0.000007966 276.4601999999999 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000232983 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.4601999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14379.inp" -scrdir="/scratch/" chk=000232983-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000110 0.053814 0.012333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.306205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.5568759083 200 452 200 72 72 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.4601999999999 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036367 0.000000 3.050480 3.016718 0.000000 3.178999 3.088282 4.120076 0.000000 4.094896 6.288067 4.710002 4.611527 0.000000 5.338507 5.234980 4.189109 3.657352 4.257843 0.000000 3.173917 4.114464 3.111627 2.433971 2.658542 2.328922 0.000000 2.819280 2.811097 2.813388 1.453910 3.976655 2.801353 1.445560 0.000000 5.367534 6.497811 4.811145 4.650279 2.439432 2.422908 2.475514 3.822192 0.000000 4.546674 5.150328 3.842223 3.390652 2.991343 1.269211 1.395759 2.466032 1.507473 0.000000 1.899475 1.846430 1.853781 2.471937 4.483790 4.048574 2.474478 1.559257 4.832645 3.636207 0.000000 5.230023 6.988462 5.199202 5.164239 1.414070 3.746339 2.983669 4.428245 1.423502 2.614811 5.197603 0.000000 6.743281 7.599303 5.840611 5.758198 3.721534 2.800586 3.741718 4.951421 1.420012 2.486201 6.033135 2.431058 0.000000 6.492428 8.383269 6.440233 6.540308 2.450800 4.894536 4.395695 5.840609 2.472465 3.894784 6.575928 1.413485 2.813514 0.000000 7.767708 8.897807 6.968596 7.017762 4.234612 4.207382 4.942188 6.245426 2.470789 3.806832 7.254906 2.820557 1.407229 2.446098 0.000000 7.657373 9.243195 7.227268 7.352443 3.737192 5.077844 5.203572 6.618434 2.854335 4.357871 7.486264 2.443459 2.438585 1.410006 1.414900 0.000000 3.802835 2.974602 3.003794 2.033656 4.728720 2.312014 2.072562 1.103308 4.008763 2.510908 2.180572 4.906288 4.891551 6.283407 6.267956 6.861645 0.000000 2.812496 4.532546 3.376393 2.926393 1.824535 3.234088 1.030517 2.167605 2.604082 2.091138 2.771354 2.573460 4.009010 3.949139 5.008340 4.981919 3.014211 0.000000 7.109838 7.521934 5.926705 5.767927 4.581559 2.381409 3.990544 4.968323 2.146019 2.602603 6.128480 3.408204 1.094935 3.907969 2.189632 3.443450 4.668627 4.500066 0.000000 6.715376 8.910612 6.971372 7.125705 2.686879 5.875118 5.065680 6.489161 3.463332 4.790529 7.082171 2.180589 3.911265 1.097757 3.442252 2.178853 7.057215 4.435352 5.005647 0.000000 8.796853 9.754734 7.820106 7.889281 5.328747 4.833719 5.890575 7.125061 3.457681 4.659829 8.173634 3.914704 2.173691 3.439050 1.094158 2.181769 7.029762 6.042118 2.531024 4.348540 0.000000 8.622288 10.310771 8.227524 8.414716 4.618298 6.145730 6.278785 7.701549 3.949452 5.452762 8.536961 3.433606 3.434944 2.170576 2.184548 1.095137 7.956498 6.002886 4.358729 2.501553 2.521683 0.000000 2.738513 3.446359 4.419519 0.994245 4.310216 4.320042 2.652833 2.016156 4.841733 3.792062 2.696284 5.083636 6.066790 6.416905 7.221899 7.370599 2.876011 2.785320 6.240393 6.864929 8.161108 8.394395 0.000000 4.507843 6.990359 5.383118 5.407384 0.987519 5.235858 3.599212 4.849413 3.279407 3.972431 5.200065 2.003209 4.432608 2.510401 4.695071 3.912991 5.661806 2.683555 5.379506 2.317155 5.773394 4.618901 4.980535 0.000000 C9H8Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.4601999999999 AuxInfo=1/0/N:15,16,13,14,9,12,10,8,11,1,2,3,7,5,6,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.1/rA:24ClClClOOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s7;;s6s7s9;s1s2s3s8;s5s9;s9;s12;s13;s14s15;s8;s7;s13;s14;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7911819 0.1979029 0.1854586 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38032 LenC2= 6627 LenP2D= 20809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.12D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2007.02511611105 -2005.06320740968 1.961908701369 -2006.70580233511 -1.642594925429 -2007.27334708541 -0.567544750300 -2007.26486970314 0.008477382261 -2007.30242404971 -0.037554346568 -2007.33546949002 -0.033045440303 -2007.33691237575 -0.001442885737 -2007.33709280872 -0.000180432967 -2007.33711104280 -0.000018234083 -2007.33718684870 -0.000075805900 -2007.33718683172 0.000000016984 -2007.33718720058 -0.000000368866 -2007.33718747851 -0.000000277929 -2007.33718750278 -0.000000024268 -2007.33718750469 -0.000000001906 -2007.33718750494 -0.000000000250 -2007.33718750497 -0.000000000035 -2007.33718750499 -0.000000000019 -2007.33718750 19 2.000581690773e+03 -7.667404898644e+03 2.198929144457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082678. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.23D-14 1.33D-09 XBig12= 3.40D+02 9.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.23D-14 1.33D-09 XBig12= 1.11D+02 2.17D+00. 72 vectors produced by pass 2 Test12= 1.23D-14 1.33D-09 XBig12= 7.79D-01 1.17D-01. 72 vectors produced by pass 3 Test12= 1.23D-14 1.33D-09 XBig12= 9.82D-04 3.38D-03. 63 vectors produced by pass 4 Test12= 1.23D-14 1.33D-09 XBig12= 4.59D-07 7.08D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.33D-09 XBig12= 4.02D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.33D-09 XBig12= 5.01D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.151 4.823 147.584 18.653 -6.180 91.932 324.824 8.359 334.423 48.500 -20.984 160.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.100S 2017-12-15T01:42:30.000+01:00 -100.73348 -100.72913 -100.72800 -18.83282 -18.78616 -18.74297 -14.03423 -10.08539 -10.02358 -10.01691 -10.00247 -9.94043 -9.93591 -9.93527 -9.92492 -9.92266 -9.21214 -9.20782 -9.20669 -7.03810 -7.03446 -7.03350 -7.02435 -7.02393 -7.01961 -7.01923 -7.01844 -7.01792 -1.00794 -0.97478 -0.95268 -0.86709 -0.84370 -0.80118 -0.77178 -0.76897 -0.71902 -0.69738 -0.67515 -0.59740 -0.59449 -0.56662 -0.55280 -0.52550 -0.50056 -0.48659 -0.46763 -0.44678 -0.43944 -0.43194 -0.42010 -0.40379 -0.39901 -0.39162 -0.37255 -0.36306 -0.35690 -0.33807 -0.32915 -0.31886 -0.31683 -0.31330 -0.31108 -0.29861 -0.28879 -0.28558 -0.27345 -0.26071 -0.24801 -0.23142 -0.22836 -0.21845 -0.10032 -0.08812 -0.05627 -0.05286 -0.04588 -0.00144 0.00023 0.04608 0.06572 0.09795 0.11366 0.11693 0.12282 0.12362 0.13222 0.14429 0.14741 0.15908 0.17703 0.19237 0.20303 0.22147 0.24209 0.24708 0.25875 0.26765 0.27609 0.27976 0.30247 0.31357 0.31528 0.32194 0.33607 0.34248 0.34734 0.35256 0.35610 0.36837 0.37152 0.37763 0.38675 0.38736 0.41111 0.43359 0.44209 0.45062 0.46376 0.47538 0.49782 0.50425 0.53941 0.54349 0.55611 0.57428 0.58160 0.59772 0.60033 0.62143 0.62449 0.63891 0.65671 0.66710 0.67131 0.68410 0.68998 0.70925 0.71505 0.72253 0.72905 0.76927 0.79000 0.79988 0.80108 0.82484 0.84371 0.86210 0.88476 0.89189 0.91606 0.92569 0.94516 0.95655 0.97811 0.98333 0.99391 1.03271 1.06316 1.10639 1.11554 1.11914 1.14710 1.19490 1.22892 1.27159 1.30476 1.43899 1.45704 1.65292 1.68287 1.71072 5.84578 5.84966 5.86074 5.87416 5.89050 5.89303 5.89403 5.89608 5.90833 8.56334 8.70396 8.73008 22.24856 22.39856 22.48520 22.53058 22.55231 22.56722 22.64399 22.66084 22.75344 31.50432 41.47586 41.48059 41.55440 217.43878 217.58362 217.61646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O O N C C C C C C C C C H H H H H H H H 0.052690 0.143177 0.125599 -0.362703 -0.511705 -0.275713 -0.378346 -0.028308 0.099923 0.221148 -0.622604 0.254872 -0.304512 -0.386597 -0.247637 -0.194413 0.319415 0.388881 0.285015 0.221100 0.238884 0.235939 0.344366 0.381530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O N C C C C C C C C C 0.052690 0.143177 0.125599 -0.018336 -0.130176 -0.275713 0.010535 0.291107 0.099923 0.221148 -0.622604 0.254872 -0.019497 -0.165497 -0.008753 0.041526 0.00000 1.73145159e+00 2.14785918e+00 4.14326533e-02 1.99151265e+02 4.82312927e+00 1.47583698e+02 1.86534182e+01 -6.18000468e+00 9.19323457e+01 -4.8860 0.0012 0.0014 0.0018 4.3451 8.5437 27.2969 34.2256 45.6009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2206 34.1617 45.5800 68.6412 118.1568 135.8324 167.5136 176.0981 197.4903 246.1347 248.3610 254.6290 294.7311 300.5512 331.1818 345.4341 367.6041 376.1311 412.3633 438.6266 498.5837 522.3031 532.3293 540.3025 569.6929 646.3166 675.9653 725.3972 753.8151 754.7987 771.3577 792.3510 803.4951 860.0933 860.1745 956.4026 962.7417 1002.5883 1011.8219 1034.5828 1066.9114 1086.9068 1139.5038 1154.6269 1173.5274 1219.7048 1245.7090 1272.0807 1292.7165 1307.3562 1391.6943 1394.5902 1435.7668 1474.2873 1508.0392 1577.6834 1614.3064 1622.4167 3081.0491 3117.5468 3145.8397 3158.0258 3175.0651 3393.3190 3519.6898 3603.3665 6.5237 10.4026 12.3244 11.1754 6.1838 5.8421 15.0872 14.2090 7.5754 5.6548 10.1541 8.3072 12.2104 6.8368 1.2783 1.1687 7.3002 12.4923 5.8231 4.0640 4.7635 4.3446 5.4356 5.7220 5.2850 6.1068 4.0603 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