Gaussian 09 GINC-KIMIK2028 CBGUSER 000209779 EM64L-G09RevD.01 11-Nov-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 296.5368609999999 0 1 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32563.inp" -scrdir="/scratch/" chk=000209779.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 000209779 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 35 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 4 5 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 16 3 4 5 6 10 11 12 9 9 15 13 14 18 20 21 19 22 23 16 24 17 25 16 17 26 27 28 29 30 31 32 1.7091 1.6932 1.6347 1.612 1.4638 1.3561 1.4591 1.4757 1.2238 1.2159 1.4706 1.4019 1.4172 1.515 1.1076 1.1106 1.5136 1.1074 1.1073 1.3959 1.1029 1.3811 1.09 1.4057 1.4173 1.0992 1.0994 1.0997 1.0994 1.0962 1.0992 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 2 2 2 7 7 8 3 3 13 4 4 4 18 18 20 5 5 5 19 19 22 10 10 16 10 10 17 9 9 16 1 1 13 14 14 15 11 11 11 27 27 28 12 12 12 30 30 31 2 2 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 6 5 6 6 10 11 12 8 15 15 13 14 14 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 16 17 17 13 15 15 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 98.5621 97.8419 116.6955 102.6247 118.8322 118.4855 124.2922 117.3247 116.8384 124.4369 116.4084 119.1489 125.4973 113.0689 121.4208 111.2382 109.9168 100.2744 112.9114 112.1766 109.6149 102.6907 107.7879 109.5256 112.6324 112.6054 111.1294 118.5416 121.8719 119.5612 119.0487 119.1155 121.834 123.5283 117.2922 119.1786 117.6008 121.2762 121.1201 120.6718 120.7013 118.6267 110.8959 111.6749 113.2254 106.6928 106.2203 107.7637 111.6106 111.5273 111.0327 108.1806 108.016 106.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 7 7 8 8 3 3 14 14 3 3 13 13 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 10 10 24 24 10 10 25 25 9 9 17 17 9 9 16 16 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 10 10 10 11 11 11 12 12 12 13 14 18 20 21 19 22 23 16 17 16 17 16 24 16 24 17 25 17 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 15 1 15 15 26 15 26 1 13 1 13 14 26 14 26 -104.4124 151.4737 24.0188 106.9816 -152.9328 -19.9944 56.198 -44.4549 -177.5962 -16.7432 164.5568 -75.1437 50.6636 166.0392 171.7336 -69.1553 51.872 -167.1603 12.4905 13.6769 -166.6723 -179.2923 -1.1308 -0.6939 177.4676 179.1968 -0.3174 0.4371 -179.0772 -158.1155 -39.2607 82.5969 77.7568 -163.3885 -41.5309 -46.704 72.1507 -165.9917 174.7778 -64.0888 54.1982 59.1098 -179.7568 -61.4698 -67.5203 53.6131 171.9001 179.1982 -0.1854 0.9931 -178.3905 0.6999 -179.4877 -179.7996 0.0128 1.5741 -179.0651 -178.0704 1.2904 178.7818 -1.0344 -1.5516 178.6322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9393 LenP2D= 29166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00272 0.00295 0.00428 0.00607 0.00763 0.01227 0.01617 0.01935 0.02019 0.02080 0.02094 0.02113 0.02128 0.02169 0.02237 0.02404 0.03040 0.05138 0.05544 0.05567 0.05606 0.05635 0.05721 0.05805 0.05858 0.10216 0.11030 0.11762 0.12421 0.13242 0.13616 0.13913 0.15642 0.15793 0.15908 0.15951 0.16000 0.16006 0.16020 0.16022 0.16112 0.16286 0.20035 0.21000 0.21982 0.22111 0.22444 0.22797 0.23560 0.24509 0.24957 0.25026 0.25105 0.25154 0.28232 0.30735 0.30979 0.31737 0.32579 0.32862 0.32876 0.32926 0.33398 0.33571 0.33667 0.33730 0.33766 0.33773 0.33904 0.34099 0.34316 0.34821 0.34930 0.35686 0.37883 0.38836 0.40699 0.42091 0.43020 0.44299 0.45957 0.47911 0.48445 0.49364 0.55909 0.59246 0.69636 0.93913 0.96157 RFO step: Lambda=-4.67788307D-08. 1 2 3 0.00165297 0.00000182 0.00000000 0.00000081 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.41503 3.34531 3.25588 3.19884 2.99132 2.65154 2.84249 2.84933 2.44802 2.43223 2.79956 2.67558 2.67613 2.88730 2.08865 2.08229 2.87817 2.08710 2.08790 2.66249 2.06859 2.64637 2.06463 2.68103 2.68016 2.06559 2.08991 2.08494 2.08705 2.08980 2.08359 2.08373 1.78523 1.71649 2.03419 1.82055 2.03514 2.02780 2.18410 2.07431 2.11566 2.16523 2.04024 2.07737 2.14851 2.02107 2.11263 1.94183 1.90195 1.78786 1.95308 1.95708 1.91472 1.83988 1.88403 1.89043 1.96251 1.96483 1.91756 2.08209 2.10530 2.09559 2.07779 2.08381 2.12158 2.16789 2.02941 2.08587 2.02492 2.15893 2.09801 2.10935 2.11689 2.05691 1.91245 1.93505 1.94515 1.88948 1.87980 1.90024 1.91086 1.93472 1.93296 1.89482 1.89371 1.89587 -1.59705 2.82359 0.64400 2.04767 -2.45428 -0.19279 1.01100 -0.82218 -3.08806 -0.49099 2.69776 -1.48671 0.67489 2.70233 3.06585 -1.11647 0.95898 -2.73328 0.41512 0.43542 -2.69937 -3.12179 -0.00155 -0.02976 3.09049 3.10447 -0.03476 0.00898 -3.13025 -3.03078 -0.94621 1.17354 1.12013 -3.07848 -0.95873 -1.04005 1.04453 -3.11891 3.13105 -1.06216 1.04357 1.08255 -3.11066 -1.00493 -1.09469 0.99527 3.10100 3.10814 0.02000 -0.01222 -3.10036 0.02168 -3.12771 -3.12232 0.01146 0.07464 -3.12469 -3.07396 0.00989 3.10396 -0.03009 -0.03117 3.11797 0.00000 -0.00009 0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00018 -0.00006 -0.00001 0.00008 -0.00005 -0.00005 -0.00008 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00029 0.00006 0.00008 0.00022 -0.00009 0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00014 0.00003 0.00014 0.00001 -0.00002 -0.00001 -0.00004 0.00016 -0.00009 -0.00005 0.00007 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00006 -0.00010 0.00008 0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00015 0.00003 -0.00004 0.00012 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00032 0.00014 0.00003 0.00130 0.00133 0.00148 0.00094 0.00118 0.00109 0.00110 0.00091 -0.00109 -0.00115 -0.00108 0.00020 0.00021 0.00018 -0.00080 -0.00080 -0.00075 -0.00075 -0.00030 -0.00040 -0.00011 -0.00020 0.00030 0.00021 0.00012 0.00003 0.00108 0.00095 0.00089 0.00114 0.00101 0.00095 0.00116 0.00103 0.00097 -0.00005 -0.00007 -0.00008 -0.00020 -0.00022 -0.00023 -0.00015 -0.00017 -0.00018 0.00007 0.00003 0.00017 0.00013 -0.00006 -0.00010 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00016 0.00005 0.00001 0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00014 0.00002 0.00008 0.00012 -0.00002 -0.00005 -0.00006 -0.00005 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00002 -0.00008 -0.00002 0.00005 -0.00001 0.00003 0.00002 0.00004 -0.00012 0.00014 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00007 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00043 0.00033 0.00034 0.00095 0.00096 0.00097 0.00022 0.00034 0.00031 -0.00009 -0.00009 -0.00057 -0.00065 -0.00060 0.00010 0.00005 0.00003 0.00093 0.00101 0.00096 0.00104 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00003 -0.00004 0.00002 -0.00018 -0.00022 -0.00018 -0.00010 -0.00014 -0.00010 -0.00015 -0.00019 -0.00015 0.00033 0.00033 0.00030 0.00045 0.00045 0.00042 0.00051 0.00050 0.00048 -0.00012 0.00001 -0.00014 -0.00001 0.00005 0.00006 -0.00001 -0.00001 0.00021 0.00008 0.00013 0.00000 -0.00011 -0.00011 -0.00003 -0.00004 0.00004 -0.00034 0.00000 0.00001 0.00011 -0.00002 -0.00002 -0.00009 -0.00005 0.00002 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00043 0.00008 0.00016 0.00034 -0.00011 -0.00003 -0.00007 -0.00003 -0.00002 -0.00004 0.00005 -0.00002 -0.00002 0.00003 0.00000 -0.00022 0.00001 0.00020 0.00000 0.00001 0.00001 0.00000 0.00005 0.00004 -0.00005 0.00005 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00003 -0.00012 0.00008 -0.00006 0.00013 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00075 0.00047 0.00037 0.00224 0.00229 0.00245 0.00116 0.00152 0.00140 0.00102 0.00082 -0.00166 -0.00180 -0.00168 0.00030 0.00026 0.00022 0.00014 0.00021 0.00021 0.00029 -0.00030 -0.00037 -0.00010 -0.00016 0.00027 0.00024 0.00008 0.00005 0.00090 0.00072 0.00071 0.00104 0.00086 0.00085 0.00101 0.00084 0.00082 0.00028 0.00026 0.00022 0.00025 0.00023 0.00019 0.00036 0.00034 0.00030 -0.00004 0.00004 0.00002 0.00011 0.00000 -0.00004 0.00002 -0.00001 0.00019 0.00010 0.00012 0.00002 -0.00012 -0.00008 -0.00004 -0.00001 3.41507 3.34496 3.25587 3.19884 2.99143 2.65153 2.84247 2.84924 2.44797 2.43225 2.79947 2.67558 2.67612 2.88730 2.08865 2.08231 2.87820 2.08711 2.08790 2.66247 2.06859 2.64636 2.06463 2.68104 2.68018 2.06559 2.08991 2.08495 2.08703 2.08979 2.08359 2.08372 1.78480 1.71656 2.03436 1.82089 2.03502 2.02776 2.18404 2.07428 2.11564 2.16519 2.04029 2.07736 2.14849 2.02110 2.11263 1.94161 1.90196 1.78806 1.95308 1.95709 1.91473 1.83989 1.88407 1.89047 1.96245 1.96487 1.91748 2.08209 2.10530 2.09560 2.07779 2.08384 2.12156 2.16790 2.02946 2.08581 2.02489 2.15891 2.09805 2.10939 2.11689 2.05689 1.91242 1.93493 1.94524 1.88942 1.87992 1.90025 1.91089 1.93468 1.93295 1.89481 1.89375 1.89587 -1.59630 2.82406 0.64437 2.04991 -2.45200 -0.19033 1.01216 -0.82066 -3.08666 -0.48998 2.69858 -1.48838 0.67309 2.70065 3.06614 -1.11621 0.95919 -2.73314 0.41534 0.43563 -2.69908 -3.12210 -0.00192 -0.02985 3.09033 3.10474 -0.03452 0.00906 -3.13020 -3.02989 -0.94549 1.17424 1.12117 -3.07761 -0.95788 -1.03904 1.04537 -3.11809 3.13134 -1.06191 1.04379 1.08280 -3.11044 -1.00474 -1.09434 0.99561 3.10130 3.10810 0.02004 -0.01220 -3.10025 0.02168 -3.12775 -3.12230 0.01145 0.07484 -3.12459 -3.07385 0.00992 3.10384 -0.03017 -0.03121 3.11796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.005725 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.768875e-08 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 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 4 5 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 16 3 4 5 6 10 11 12 9 9 15 13 14 18 20 21 19 22 23 16 24 17 25 16 17 26 27 28 29 30 31 32 1.8072 1.7703 1.7229 1.6928 1.5829 1.4031 1.5042 1.5078 1.2954 1.2871 1.4815 1.4159 1.4161 1.5279 1.1053 1.1019 1.5231 1.1044 1.1049 1.4089 1.0946 1.4004 1.0926 1.4187 1.4183 1.0931 1.1059 1.1033 1.1044 1.1059 1.1026 1.1027 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 2 2 2 7 7 8 3 3 13 4 4 4 18 18 20 5 5 5 19 19 22 10 10 16 10 10 17 9 9 16 1 1 13 14 14 15 11 11 11 27 27 28 12 12 12 30 30 31 2 2 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 6 5 6 6 10 11 12 8 15 15 13 14 14 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 16 17 17 13 15 15 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 102.2861 98.3475 116.5506 104.3099 116.6047 116.1842 125.14 118.8491 121.2185 124.0585 116.897 119.0248 123.1006 115.7986 121.0447 111.2586 108.9735 102.4369 111.903 112.1327 109.7051 105.4175 107.9469 108.3136 112.4433 112.5762 109.8679 119.2952 120.6248 120.0686 119.0486 119.3937 121.5576 124.2107 116.2768 119.5114 116.0193 123.6973 120.207 120.8571 121.2891 117.8524 109.5752 110.8703 111.4492 108.2595 107.7046 108.8757 109.4843 110.8514 110.7507 108.5654 108.5013 108.6255 -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|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 7 7 8 8 3 3 14 14 3 3 13 13 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 10 10 24 24 10 10 25 25 9 9 17 17 9 9 16 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 10 10 10 11 11 11 12 12 12 13 14 18 20 21 19 22 23 16 17 16 17 16 24 16 24 17 25 17 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 15 1 15 15 26 15 26 1 13 1 13 14 26 14 -91.5044 161.7799 36.8984 117.3227 -140.6201 -11.0459 57.9262 -47.1074 -176.933 -28.1317 154.57 -85.1824 38.6683 154.8323 175.6602 -63.9688 54.9453 -156.6052 23.7848 24.9476 -154.6625 -178.8657 -0.0889 -1.7049 177.0719 177.873 -1.9917 0.5146 -179.35 -173.6512 -54.2139 67.2386 64.1788 -176.3839 -54.9314 -59.5902 59.8471 -178.7004 179.3962 -60.8575 59.7921 62.0258 -178.2279 -57.5784 -62.7214 57.0249 177.6745 178.0836 1.1459 -0.7002 -177.6378 1.2424 -179.2048 -178.896 0.6568 4.2767 -179.0313 -176.1251 0.5669 177.8437 -1.724 -1.7857 -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|-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 0 0 0 0 0 0 0 0 296.5368609999999 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593887 0.000000 5.112621 1.693154 0.000000 6.434916 1.634730 2.522553 0.000000 6.921760 1.612042 2.492040 2.534357 0.000000 4.878309 1.463769 2.690021 2.668869 2.644261 0.000000 4.317606 7.566462 6.187858 8.096250 8.609622 7.658816 0.000000 2.718342 7.353100 6.348461 7.946157 8.623823 7.052221 2.158486 0.000000 3.114389 6.816723 5.608999 7.399327 7.980987 6.737773 1.223817 1.215889 0.000000 3.963078 2.700538 1.356065 3.473162 3.757179 3.160801 4.899147 4.996569 4.261545 0.000000 6.223194 2.644042 3.505323 1.459063 3.852931 3.043515 8.202154 7.772071 7.400985 4.044597 0.000000 7.876091 2.631400 2.895914 2.868107 1.475671 3.953861 8.911710 9.237609 8.451052 4.241389 4.321759 0.000000 2.660842 3.156132 2.451896 4.071984 4.438789 2.940546 4.727739 4.240887 3.807957 1.401853 4.282445 5.253576 0.000000 4.516344 3.922076 2.313710 4.418435 4.757155 4.563187 4.060815 4.735380 3.747247 1.417150 5.000133 4.876393 2.458629 0.000000 2.718766 5.363052 4.142696 5.993444 6.514141 5.371094 2.293758 2.320115 1.470600 2.792325 6.113070 6.998185 2.439817 2.431749 0.000000 1.709107 4.543734 3.686164 5.333943 5.813135 4.250156 3.587611 2.853799 2.534242 2.404894 5.367622 6.556328 1.395860 2.807669 1.405716 0.000000 4.022776 5.092840 3.589766 5.593785 6.047206 5.482310 2.682025 3.560345 2.466370 2.411727 5.946632 6.250394 2.818598 1.381101 1.417341 2.434666 0.000000 5.284202 3.264937 3.491285 2.454738 4.717037 3.529118 6.985133 6.517081 6.185555 3.520321 1.515042 5.153299 3.619135 4.274262 5.021557 4.412501 4.958870 0.000000 9.103987 3.858010 4.276375 4.192537 2.334492 4.966579 10.202697 10.560390 9.768458 5.594990 5.598213 1.513569 6.540717 6.216960 8.323452 7.852110 7.575308 6.577298 0.000000 6.183743 2.822716 4.032283 2.111087 4.020645 2.722488 8.711555 8.043910 7.803421 4.534413 1.107602 4.779064 4.491804 5.670012 6.535761 5.590184 6.561457 2.197430 5.907226 0.000000 7.265461 3.490009 4.305543 1.985032 4.417471 4.053225 8.997191 8.668162 8.264371 4.945365 1.110603 4.609302 5.320390 5.747636 7.005989 6.370098 6.723448 2.190671 5.796977 1.812763 0.000000 7.567361 2.926096 2.512667 3.295808 2.098178 4.281877 8.134093 8.666240 7.786538 3.742979 4.727952 1.107388 4.924128 4.120068 6.371282 6.116469 5.485872 5.261075 2.192530 5.314385 5.093908 0.000000 8.160095 2.815597 3.214096 2.385204 2.120340 4.192265 9.169316 9.463382 8.698310 4.529146 3.755962 1.107256 5.546056 5.126062 7.256944 6.835685 6.493023 4.689583 2.192097 4.334621 3.814320 1.826561 0.000000 2.787763 2.852764 2.776754 3.922121 4.182979 2.158173 5.703104 4.930942 4.696084 2.194163 4.037480 5.249063 1.102904 3.466650 3.433193 2.164222 3.920977 3.634827 6.439867 3.978549 5.137958 5.134420 5.552097 0.000000 5.605395 4.159864 2.496395 4.476661 4.710203 5.082645 4.732697 5.692959 4.629701 2.167824 5.247013 4.498634 3.433532 1.089955 3.431973 3.897134 2.164129 4.682103 5.791445 6.037392 5.839887 3.609271 4.718441 4.352826 0.000000 4.887821 6.052453 4.472752 6.446865 6.903696 6.542570 2.335810 3.837494 2.640614 3.418924 6.820461 6.936932 3.917524 2.160075 2.170249 3.423198 1.099219 5.790918 8.228163 7.514506 7.508225 6.077068 7.157275 5.019671 2.517302 0.000000 5.742856 4.320795 4.577645 3.380701 5.751992 4.459840 7.419036 6.826470 6.615814 4.505947 2.166116 6.150372 4.477699 5.138178 5.617220 5.064166 5.652784 1.099356 7.551546 2.668173 2.464912 6.289371 5.586862 4.480118 5.553463 6.408117 0.000000 5.475148 3.436750 3.178094 2.596710 4.753876 4.033588 6.453713 6.314397 5.809497 3.163239 2.176080 4.926406 3.605823 3.595977 4.641163 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10.502856 9.721334 5.667539 6.219073 2.167678 6.527302 6.312103 8.300971 7.803143 7.613644 7.116546 1.100867 6.435429 6.567371 2.559028 3.103100 6.396305 5.956276 8.278729 8.143349 6.979672 7.246875 1.777654 1.759862 0.000000 0.6155958 0.1575612 0.1461400 -18.79466 -18.79182 -18.77659 -14.22273 -10.01175 -9.99714 -9.98304 -9.97700 -9.97458 -9.94543 -9.93892 -9.93646 -9.91022 -9.90121 -9.20471 -7.03047 -7.01698 -7.01493 -6.52675 -4.74324 -4.74173 -4.74157 -1.17318 -1.06737 -1.00827 -1.00135 -0.98564 -0.96532 -0.86226 -0.80234 -0.75729 -0.72839 -0.71303 -0.70725 -0.66637 -0.62088 -0.59808 -0.59272 -0.57141 -0.54188 -0.51832 -0.50460 -0.50248 -0.49569 -0.48112 -0.45757 -0.44284 -0.43943 -0.43543 -0.43032 -0.42258 -0.41757 -0.41196 -0.40657 -0.38577 -0.37833 -0.37128 -0.36242 -0.36046 -0.35433 -0.34831 -0.33905 -0.32817 -0.32556 -0.31030 -0.29834 -0.29416 -0.29132 -0.28635 -0.27928 -0.27149 -0.25582 -0.25197 -0.23980 -0.23021 -0.12016 -0.07170 -0.04698 -0.03636 -0.00158 0.01617 0.02950 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6.809795 6.524589 8.648841 8.157198 7.909881 6.995117 0.000000 6.305587 2.858155 4.238407 2.136643 4.050743 2.719551 8.978286 8.127186 7.950317 4.741572 1.105265 4.944381 4.671897 5.866624 6.693113 5.736641 6.744392 2.194533 6.070314 0.000000 7.450692 3.604727 4.667339 2.047109 4.521279 4.142796 9.367446 8.767472 8.477878 5.264316 1.101899 4.881381 5.574391 6.075962 7.247318 6.585304 7.020314 2.194817 6.063859 1.804741 0.000000 7.902148 3.048410 2.720182 3.515333 2.125915 4.500638 8.523031 9.046929 8.130102 4.013181 5.019220 1.104444 5.183307 4.434525 6.701892 6.422747 5.827106 5.737459 2.196334 5.476225 5.381539 0.000000 8.491983 2.986171 3.488197 2.700431 2.130989 4.434714 9.542021 9.776259 9.003632 4.819979 4.081409 1.104868 5.832503 5.420119 7.561389 7.137189 6.800603 5.128059 2.198301 4.555989 4.139040 1.808300 0.000000 2.832200 2.934229 2.749686 4.013514 4.345701 2.328760 5.770341 5.039657 4.732624 2.186770 4.259992 5.463597 1.094650 3.457281 3.443415 2.174583 3.920338 3.962581 6.653653 4.148828 5.353202 5.323009 5.798343 0.000000 5.731311 4.276035 2.582166 4.590238 4.926731 5.317389 4.795772 5.739875 4.643194 2.172080 5.551520 4.803020 3.447174 1.092557 3.450166 3.928186 2.180888 5.158481 6.110355 6.247031 6.202241 3.931257 5.011228 4.349177 0.000000 5.005563 6.173637 4.564095 6.505119 7.151367 6.772517 2.371772 3.836885 2.610253 3.430819 7.065474 7.265100 3.918805 2.178505 2.157516 3.427780 1.093065 6.184218 8.577963 7.693217 7.810074 6.430872 7.465136 5.012591 2.539906 0.000000 5.903868 4.487591 5.080542 3.453496 5.970377 4.507304 7.992688 6.966060 6.970200 4.987745 2.165598 6.593146 4.816083 5.697968 6.015900 5.359955 6.174006 1.105931 7.957572 2.558520 2.530514 6.806359 6.075425 4.701573 6.166587 6.956224 0.000000 5.921300 3.888426 3.998515 2.724067 5.264495 4.476756 7.101361 6.574521 6.271422 3.940591 2.180098 5.578095 4.237199 4.371057 5.206546 4.860532 4.990594 1.103303 7.047377 3.109441 2.550456 5.581777 5.042710 4.458889 4.640159 5.669005 1.790244 0.000000 4.438303 3.273679 3.573982 2.836008 4.924255 3.256390 6.637219 5.733989 5.592601 3.300780 2.188219 5.691121 3.034782 4.159890 4.470725 3.697758 4.670264 1.104420 7.106515 2.528149 3.115169 5.740190 5.438790 2.978166 4.781207 5.577407 1.784856 1.795950 0.000000 10.248262 4.910391 5.157787 5.164724 3.389259 6.167731 11.044176 11.574720 10.669607 6.511386 6.557746 2.160156 7.577441 6.975650 9.236159 8.880478 8.364162 7.630112 1.105875 6.869198 6.619311 2.546194 2.552856 7.531766 6.405445 8.923805 8.596834 7.548717 7.821921 0.000000 9.816233 4.261020 5.090541 4.619032 2.661076 5.212697 11.342225 11.528649 10.776038 6.488498 5.832281 2.175062 7.293454 7.281985 9.298857 8.681981 8.661715 7.105572 1.102587 5.882767 5.919779 3.109439 2.536214 6.995925 6.954413 9.394295 7.979523 7.275568 7.289889 1.793068 0.000000 9.307988 4.297784 4.598288 5.129075 2.650495 5.259939 10.503554 10.917199 10.059610 5.914366 6.511818 2.173851 6.783804 6.584837 8.616034 8.104083 7.923899 7.547947 1.102663 6.608271 6.834311 2.535860 3.109994 6.603351 6.226839 8.600422 8.538735 7.651640 7.509384 1.792408 1.791134 0.000000 0.5523150 0.1482504 0.1367451 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= 222 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9261 LenP2D= 28410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1694.18903692915 -1694.09962874467 0.089408184478 -1694.61615391592 -0.516525171244 -1694.29943556250 0.316718353418 -1694.75975690162 -0.460321339116 -1694.82542047311 -0.065663571490 -1694.83941766040 -0.013997187294 -1694.85924951723 -0.019831856828 -1694.86032284125 -0.001073324016 -1694.86037746672 -0.000054625476 -1694.86038977286 -0.000012306143 -1694.86071704886 -0.000327275996 -1694.86071656040 0.000000488456 -1694.86071698315 -0.000000422750 -1694.86071727988 -0.000000296722 -1694.86071758040 -0.000000300524 -1694.86071758343 -0.000000003034 -1694.86071758367 -0.000000000239 -1694.86071758383 -0.000000000157 -1694.86071758380 0.000000000032 -1694.86071758 20 1.690468727317e+03 -7.625610742649e+03 2.425600146850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59638585e+00 1.81941084e-01 -1.38059217e+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 25 26 27 28 29 30 31 32 17 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011494636 -0.030072130 0.040820277 -0.016607487 0.049453270 -0.065191978 -0.002502870 0.014843754 -0.003531762 -0.019514542 -0.012455565 -0.021263046 -0.023390357 0.021376264 0.012740367 0.035072033 -0.069539050 0.108242035 0.044097131 0.061659331 -0.060421462 0.046436789 -0.073171131 0.047478681 -0.066726026 0.013362688 0.003181342 0.024059380 0.008119898 -0.012838641 -0.014176691 -0.016905242 -0.014764662 -0.010767992 0.014612584 -0.003158554 -0.008896421 -0.002563508 0.009308022 -0.004861557 -0.000170144 0.002081467 -0.014062770 0.008050453 -0.005962617 -0.003087589 0.014146860 -0.022490314 0.016075613 0.001965157 -0.006895123 0.010253495 -0.006306536 -0.002340789 -0.006632481 0.006631942 0.001647867 0.000797480 -0.000284743 -0.001520161 0.005438840 -0.005256487 0.004128545 -0.002675143 -0.001568065 -0.001434010 0.002196312 0.002170947 0.000711525 0.003081745 0.003249502 -0.005119167 -0.001402059 0.000634840 -0.000829524 -0.000856183 -0.002656160 0.003561336 -0.001500219 -0.004290317 -0.000932884 -0.001847655 0.002449857 -0.002646081 0.000360668 0.001627361 0.003614948 -0.001557674 0.003035714 -0.005184457 -0.001612957 -0.003601434 -0.000908525 0.003314552 0.001450089 -0.000082658 0.108242035 0.024486795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1694.91436418478 -1694.91438374505 -0.000019560269 -1694.91438147836 0.000002266687 -1694.91438388985 -0.000002411490 -1694.91438405889 -0.000000169031 -1694.91438410586 -0.000000046979 -1694.91438410980 -0.000000003937 -1694.91438411035 -0.000000000548 -1694.91438411034 0.000000000005 -1694.91438411040 -0.000000000053 -1694.91438411 10 1.688509288382e+03 -7.490711194860e+03 2.359663054569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74386 1.22398 0.97510 1.00950 1.09905 0.91933 1.80140 1.79452 1.79105 0.22696 0.22808 0.22822 0.91125 0.81716 0.77483 0.88708 0.80504 0.72280 0.74229 1.22726 0.95477 1.02593 1.05277 0.22491 1.82818 1.82930 1.83011 0.16573 0.16516 0.16505 0.53869 0.55543 0.56442 0.31044 0.22894 0.18209 1.13236 0.85938 0.93546 0.94806 0.98551 1.16868 1.26840 0.26084 0.46590 0.50404 1.13246 0.85934 0.94137 0.95103 1.26895 1.00280 1.11923 0.51027 0.27588 0.44534 1.13246 0.85931 0.94160 0.96725 1.15309 1.11705 1.12465 0.42080 0.37531 0.41437 1.13274 0.85900 0.96824 1.01921 1.17518 1.11834 1.01530 0.48448 0.44748 0.37867 1.13277 0.85882 0.99135 0.93118 1.22485 1.05175 1.00725 0.38119 0.29947 0.32949 1.13279 0.85878 0.99473 0.92947 1.28758 0.93672 1.05463 0.40286 0.23283 0.34964 1.15966 0.83050 0.89317 0.64663 0.99515 0.94850 0.96648 0.18532 0.09896 0.26788 1.17450 0.81401 0.77974 0.30730 0.75296 0.86060 0.90193 -0.03882 0.08625 -0.02964 1.17448 0.81423 0.75322 0.60784 0.93822 0.63561 0.98554 0.11557 0.04640 0.18643 1.17448 0.81419 0.75319 0.61600 0.92192 0.85947 0.77782 0.11207 0.09858 0.08981 1.17431 0.81405 0.74862 0.54178 0.90083 0.84563 0.89543 0.00925 0.19263 0.19394 1.17434 0.81410 0.75104 0.55480 0.91272 0.84944 0.86774 0.08040 0.20921 0.16315 1.17433 0.81398 0.76048 0.35359 0.78369 0.89747 0.90589 -0.05378 -0.01516 -0.12772 1.17447 0.81390 0.74034 0.73713 0.91789 0.80166 0.81854 0.12884 0.12593 0.03378 1.17439 0.81404 0.75799 0.56061 0.93259 0.80921 0.86905 0.09001 0.14752 0.16191 1.17423 0.81439 0.72787 0.67894 0.86792 0.92386 0.92959 0.11511 0.20761 0.20735 1.17422 0.81437 0.72737 0.67970 0.89096 0.90807 0.92215 0.16069 0.18313 0.19356 0.51079 0.24384 0.51358 0.25228 0.51357 0.24917 0.51309 0.24960 0.49848 0.15917 0.50902 0.22169 0.50514 0.20460 0.50530 0.26837 0.50760 0.25860 0.50941 0.24571 0.50565 0.28070 0.50781 0.25487 0.50755 0.25255 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 25 26 27 28 29 30 31 32 Cl P O O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.040810 1.408540 -0.528616 -0.506650 -0.505891 -0.598652 -0.208130 -0.180044 0.007765 0.391172 -0.257540 -0.217544 -0.316463 -0.376933 0.507235 -0.292491 -0.317332 -0.646872 -0.654212 0.245368 0.234134 0.237261 0.237305 0.342355 0.269290 0.290255 0.226331 0.233798 0.244879 0.213654 0.237313 0.239900 0.00000 -2.75692303e+00 4.17569621e-01 -1.50903682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0074 1.0614 -3.8356 8.0587 -142.8564 -114.5455 -128.6617 1.0502 12.0176 1.4317 -14.1685 14.1424 0.0262 1.0502 12.0176 1.4317 -142.2491 44.0378 -45.4967 -22.6095 57.6173 -22.8624 54.7408 24.6396 -28.1637 -1.5780 -7927.2950 -1631.1663 -953.7628 301.6176 257.0441 423.9126 105.1131 42.6710 86.1464 -1396.6123 -1436.9149 -424.4553 45.2925 47.6181 124.5924 0 -1694.9143841 5.194E-9 2.4E-5 -10.533955,10.5145091,0.0194459,0.7807617,8.9347949,1.0644639 C01 [X(C10H13Cl1N1O6P1)] -2.756923 0.4175696 -1.5090368 @ 0.000008332 0.000012998 0.000002629 0.000028546 0.000124370 -0.000051810 -0.000066104 -0.000077486 0.000005019 0.000025539 -0.000006673 -0.000019073 -0.000000148 0.000005644 -0.000016075 0.000022722 -0.000047697 0.000055592 -0.000015138 -0.000028331 0.000016581 0.000003663 0.000007960 -0.000007761 -0.000021693 0.000057139 -0.000013909 0.000014756 0.000022553 0.000000891 -0.000005387 -0.000009086 0.000001350 0.000000655 -0.000044801 0.000031273 -0.000009178 0.000002730 0.000004907 0.000000673 -0.000004834 -0.000002190 0.000065302 -0.000008781 -0.000006709 -0.000022314 0.000011968 -0.000009417 -0.000025959 0.000007659 -0.000005092 0.000014814 0.000011686 0.000031626 -0.000005725 0.000012797 -0.000005370 0.000006327 0.000009298 0.000011035 0.000000457 -0.000019999 0.000006044 -0.000002010 -0.000004294 -0.000003847 -0.000001889 -0.000002309 -0.000009234 -0.000001331 0.000007228 -0.000003119 -0.000001715 0.000000331 -0.000004759 -0.000002226 0.000003304 -0.000005225 -0.000002687 -0.000002833 -0.000001567 0.000001818 -0.000003194 0.000002854 0.000008359 -0.000006262 0.000000890 -0.000010320 -0.000014416 -0.000002015 -0.000001900 -0.000010435 0.000002875 -0.000006239 -0.000006232 -0.000006395 296.5368609999999 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209779 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13ClNO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.5368609999999 0 1 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1110.inp" -scrdir="/scratch/" chk=000209779-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 000209779 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 35 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000062 0.101816 0.030287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.6244544364 232 532 232 80 80 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 32 32 32 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 0 0 0 0 0 0 0 0 296.5368609999999 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.720717 0.000000 5.210675 1.770261 0.000000 6.510693 1.722935 2.720363 0.000000 7.162564 1.692752 2.620936 2.697339 0.000000 5.015800 1.582936 2.853878 2.813704 2.781333 0.000000 4.490693 7.756674 6.321902 8.227453 8.914586 7.941370 0.000000 2.938742 7.498415 6.473490 7.929284 8.923127 7.289394 2.280849 0.000000 3.267753 6.942516 5.693092 7.423989 8.240072 6.958162 1.295437 1.287080 0.000000 4.067966 2.821699 1.403137 3.594739 3.968013 3.393675 4.977201 5.080251 4.294277 0.000000 6.395510 2.780646 3.847429 1.504181 3.998396 3.170032 8.521093 7.860073 7.581643 4.344896 0.000000 8.194966 2.790095 3.129158 3.151199 1.507799 4.171915 9.286078 9.591983 8.774770 4.521345 4.609887 0.000000 2.735828 3.268615 2.478568 4.163477 4.648319 3.148324 4.798607 4.333161 3.838152 1.415858 4.528942 5.523800 0.000000 4.639838 4.035687 2.388270 4.510067 4.977483 4.792365 4.135295 4.796277 3.768144 1.416147 5.284575 5.176978 2.465396 0.000000 2.850187 5.481801 4.216606 6.036465 6.758997 5.585089 2.368393 2.387800 1.481464 2.815646 6.321567 7.312490 2.451388 2.451537 0.000000 1.807157 4.658509 3.745013 5.387275 6.047239 4.443052 3.661770 2.946124 2.563397 2.437605 5.564357 6.856045 1.408927 2.835852 1.418742 0.000000 4.149872 5.216118 3.675902 5.659121 6.292023 5.714177 2.743765 3.597890 2.463055 2.427437 6.197808 6.571586 2.826324 1.400397 1.418282 2.450864 0.000000 5.533633 3.506160 3.998438 2.502716 5.001421 3.755246 7.434154 6.644060 6.465981 3.993059 1.527892 5.587010 4.004799 4.736596 5.358836 4.724434 5.366657 0.000000 9.418566 4.034189 4.486679 4.508988 2.411267 5.172033 10.583301 10.946951 10.109721 5.871100 5.883024 1.523060 6.809795 6.524589 8.648841 8.157198 7.909881 6.995118 0.000000 6.305587 2.858155 4.238407 2.136643 4.050743 2.719552 8.978287 8.127186 7.950317 4.741573 1.105265 4.944382 4.671897 5.866624 6.693113 5.736642 6.744392 2.194533 6.070314 0.000000 7.450692 3.604727 4.667339 2.047110 4.521279 4.142796 9.367446 8.767472 8.477877 5.264316 1.101898 4.881382 5.574391 6.075962 7.247318 6.585304 7.020314 2.194817 6.063859 1.804740 0.000000 7.902148 3.048410 2.720183 3.515333 2.125916 4.500639 8.523031 9.046930 8.130102 4.013182 5.019220 1.104444 5.183308 4.434525 6.701892 6.422748 5.827106 5.737460 2.196334 5.476225 5.381539 0.000000 8.491982 2.986171 3.488196 2.700431 2.130989 4.434714 9.542020 9.776258 9.003631 4.819979 4.081408 1.104869 5.832503 5.420118 7.561389 7.137189 6.800602 5.128059 2.198301 4.555989 4.139040 1.808300 0.000000 2.832200 2.934229 2.749686 4.013513 4.345701 2.328759 5.770340 5.039657 4.732624 2.186770 4.259992 5.463598 1.094650 3.457281 3.443415 2.174583 3.920338 3.962581 6.653654 4.148829 5.353202 5.323010 5.798343 0.000000 5.731311 4.276035 2.582167 4.590238 4.926731 5.317389 4.795771 5.739875 4.643193 2.172079 5.551520 4.803020 3.447174 1.092557 3.450166 3.928187 2.180888 5.158481 6.110356 6.247031 6.202241 3.931258 5.011227 4.349177 0.000000 5.005563 6.173637 4.564096 6.505119 7.151368 6.772516 2.371772 3.836884 2.610252 3.430819 7.065474 7.265100 3.918805 2.178506 2.157516 3.427780 1.093065 6.184218 8.577964 7.693217 7.810074 6.430872 7.465136 5.012591 2.539907 0.000000 5.903869 4.487592 5.080542 3.453496 5.970377 4.507304 7.992689 6.966061 6.970200 4.987746 2.165598 6.593147 4.816084 5.697969 6.015901 5.359956 6.174006 1.105931 7.957572 2.558520 2.530514 6.806359 6.075425 4.701574 6.166587 6.956224 0.000000 5.921300 3.888427 3.998515 2.724068 5.264495 4.476756 7.101361 6.574521 6.271421 3.940592 2.180098 5.578096 4.237200 4.371058 5.206546 4.860533 4.990594 1.103303 7.047378 3.109442 2.550456 5.581777 5.042710 4.458889 4.640159 5.669005 1.790244 0.000000 4.438303 3.273678 3.573982 2.836007 4.924254 3.256389 6.637219 5.733990 5.592600 3.300780 2.188219 5.691121 3.034782 4.159890 4.470725 3.697758 4.670264 1.104420 7.106515 2.528149 3.115169 5.740189 5.438790 2.978166 4.781207 5.577408 1.784857 1.795950 0.000000 10.248262 4.910391 5.157788 5.164723 3.389260 6.167731 11.044176 11.574721 10.669607 6.511386 6.557746 2.160156 7.577441 6.975650 9.236159 8.880478 8.364162 7.630112 1.105875 6.869198 6.619311 2.546194 2.552856 7.531766 6.405445 8.923806 8.596834 7.548717 7.821921 0.000000 9.816233 4.261019 5.090541 4.619032 2.661076 5.212697 11.342225 11.528649 10.776038 6.488498 5.832280 2.175062 7.293454 7.281984 9.298857 8.681981 8.661715 7.105572 1.102587 5.882766 5.919779 3.109439 2.536214 6.995925 6.954413 9.394296 7.979523 7.275568 7.289888 1.793068 0.000000 9.307988 4.297784 4.598288 5.129075 2.650495 5.259940 10.503553 10.917199 10.059610 5.914367 6.511819 2.173850 6.783804 6.584837 8.616034 8.104083 7.923899 7.547948 1.102663 6.608272 6.834311 2.535860 3.109995 6.603351 6.226839 8.600423 8.538735 7.651641 7.509384 1.792408 1.791134 0.000000 C10H13ClNO6P 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 0 0 0 0 0 0 0 0 296.5368609999999 AuxInfo=1/0/N:18,19,11,12,14,17,13,10,16,15,1,9,7,8,6,4,5,3,2/E:(1,2)(3,4)(13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,19.4/rA:32ClP4OOOO1O1O1NC3CCC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s7s8;s3;s4;s5;s10;s10;s9;s1s13s15;s14s15;s11;s12;s11;s11;s12;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5523150 0.1482504 0.1367451 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= 11026 NPrTT= 55051 LenC2= 9261 LenP2D= 28410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.62D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 221 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1694.20796438076 -1693.80882333329 0.399141047469 -1694.39658993750 -0.587766604212 -1692.21236266734 2.184227270156 -1694.77648084067 -2.564118173324 -1694.89339406537 -0.116913224700 -1694.89540692440 -0.002012859029 -1694.91041855560 -0.015011631206 -1694.91400867641 -0.003590120807 -1694.91421468038 -0.000206003974 -1694.91422726165 -0.000012581263 -1694.91432598203 -0.000098720383 -1694.91432426826 0.000001713765 -1694.91432659886 -0.000002330600 -1694.91432655958 0.000000039288 -1694.91432669299 -0.000000133416 -1694.91432679076 -0.000000097764 -1694.91432679710 -0.000000006349 -1694.91432679771 -0.000000000603 -1694.91432679768 0.000000000028 -1694.91432679773 -0.000000000046 -1694.91432680 21 1.688509624942e+03 -7.490711850653e+03 2.359663444477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604145. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.23D-14 1.01D-09 XBig12= 5.60D+02 1.24D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.23D-14 1.01D-09 XBig12= 8.17D+02 1.06D+01. 96 vectors produced by pass 2 Test12= 1.23D-14 1.01D-09 XBig12= 2.07D+00 1.84D-01. 96 vectors produced by pass 3 Test12= 1.23D-14 1.01D-09 XBig12= 2.73D-03 6.17D-03. 76 vectors produced by pass 4 Test12= 1.23D-14 1.01D-09 XBig12= 7.89D-07 7.65D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.01D-09 XBig12= 4.87D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.01D-09 XBig12= 1.27D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.897 10.092 167.705 3.493 -22.602 126.090 430.342 35.775 377.670 0.521 -100.200 242.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.400S 2017-11-11T20:42:24.000+01:00 -100.72553 -76.55008 -18.83714 -18.82173 -18.82144 -18.80460 -18.80185 -18.78188 -14.21659 -10.01790 -10.00922 -9.99262 -9.98157 -9.97984 -9.95504 -9.94842 -9.94717 -9.91154 -9.90944 -9.20436 -7.03080 -7.01653 -7.01516 -6.51860 -4.73514 -4.73464 -4.73454 -1.11361 -1.02006 -0.97798 -0.95751 -0.95715 -0.91488 -0.84766 -0.79281 -0.75468 -0.72170 -0.70980 -0.70924 -0.66025 -0.61649 -0.59810 -0.58881 -0.57099 -0.54407 -0.51075 -0.49645 -0.49022 -0.48406 -0.46720 -0.44878 -0.44070 -0.43822 -0.43441 -0.42639 -0.41907 -0.41341 -0.40492 -0.39912 -0.38363 -0.37220 -0.36735 -0.36215 -0.35793 -0.35142 -0.34556 -0.33840 -0.32285 -0.31797 -0.30714 -0.29441 -0.29053 -0.27850 -0.27472 -0.27175 -0.26823 -0.25854 -0.25591 -0.24778 -0.23445 -0.13984 -0.09382 -0.07999 -0.06017 -0.04250 -0.01746 -0.00158 0.01755 0.05889 0.06036 0.06456 0.07809 0.08140 0.09066 0.09677 0.09919 0.10795 0.12313 0.13514 0.13661 0.14289 0.14593 0.15186 0.15248 0.15863 0.17050 0.17314 0.17497 0.17655 0.18504 0.19650 0.20854 0.21703 0.23804 0.24352 0.24864 0.25580 0.25832 0.26873 0.27230 0.27505 0.27731 0.28622 0.30207 0.31196 0.31581 0.31741 0.32362 0.32923 0.34886 0.35157 0.36125 0.36934 0.37690 0.38538 0.39139 0.39869 0.41723 0.42716 0.43276 0.45005 0.46593 0.47698 0.48772 0.48981 0.51738 0.53327 0.53547 0.56142 0.57118 0.57963 0.59697 0.60947 0.62490 0.63247 0.64304 0.64710 0.66865 0.68022 0.70433 0.72156 0.73714 0.74290 0.75517 0.77320 0.79009 0.80537 0.82015 0.83396 0.83682 0.84645 0.85940 0.87107 0.88013 0.90584 0.90805 0.93404 0.94722 0.95188 0.96825 0.97671 1.00674 1.02544 1.05232 1.05867 1.06170 1.07139 1.07849 1.09540 1.12598 1.14002 1.14217 1.17854 1.19576 1.24196 1.24385 1.31924 1.35384 1.40819 1.47845 1.53140 1.58175 1.62822 1.71297 1.75754 4.61767 4.62769 4.75365 5.85982 5.89123 5.91330 6.21655 8.82067 22.21068 22.45233 22.46862 22.48431 22.54021 22.59589 22.59937 22.60506 22.66069 22.73371 31.33061 41.41172 41.44215 41.46623 41.47001 41.53797 41.54005 166.57356 217.72548 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 25 26 27 28 29 30 31 32 Cl P O O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.040918 1.408732 -0.528791 -0.506701 -0.505909 -0.598753 -0.208138 -0.180027 0.007792 0.391629 -0.257401 -0.217523 -0.316616 -0.376833 0.507162 -0.292787 -0.317303 -0.647006 -0.654159 0.245327 0.234130 0.237249 0.237267 0.342266 0.269297 0.290285 0.226356 0.233823 0.244879 0.213639 0.237301 0.239895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl P O O O O O O N C C C C C C C C C C 0.040918 1.408732 -0.528791 -0.506701 -0.505909 -0.598753 -0.208138 -0.180027 0.007792 0.391629 0.222056 0.256992 0.025651 -0.107536 0.507162 -0.292787 -0.027018 0.058052 0.036676 0.00000 -2.79556588e+00 -3.91550073e-01 1.44344531e+00 2.52896676e+02 1.00915964e+01 1.67705466e+02 3.49272419e+00 -2.26017770e+01 1.26090205e+02 -13.6485 -4.5806 0.0010 0.0018 0.0021 3.8696 7.0617 16.3741 23.2281 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7040 16.1050 23.0522 36.4909 43.1785 47.5692 54.7818 67.4725 86.5326 116.5798 162.3578 174.8749 189.0079 193.0599 213.1819 232.6478 240.8293 249.3305 274.1517 280.4253 333.9577 345.3647 348.4659 380.4803 403.7986 433.4536 449.6464 473.2694 514.8234 574.0534 580.9091 607.1942 642.2071 664.2268 701.8088 707.9221 723.7137 777.7915 798.2340 811.7434 837.0230 852.4464 879.9886 888.5338 899.5879 971.2331 1004.4478 1011.0299 1018.0437 1056.8652 1092.5223 1107.0240 1119.8211 1130.6803 1137.9162 1140.8475 1195.5037 1213.4896 1251.5932 1266.9588 1269.9155 1351.7492 1354.2796 1355.9083 1388.6860 1395.0557 1395.9469 1403.4534 1456.6327 1458.9101 1462.3616 1465.8986 1478.4455 1478.8800 1488.1890 1564.6855 1594.5738 2989.6255 2997.6636 3012.9751 3022.3269 3079.6657 3080.6388 3092.4193 3094.6298 3114.0610 3118.0414 3156.1526 3173.8640 3192.0293 2.7125 6.0000 6.6527 3.3255 14.8585 2.6137 2.7076 4.2285 7.1642 5.4318 4.5711 3.4486 10.7294 5.5193 5.7736 3.7381 1.7010 1.4230 3.9359 5.4701 7.9772 7.7202 7.9268 4.4446 6.5196 5.8716 3.9546 5.9754 8.5758 7.4125 5.7877 7.4196 8.1963 4.5587 6.4041 9.2822 5.2278 10.4212 1.1236 1.0880 1.4646 4.0386 5.0906 6.5603 1.4326 1.3475 2.5283 2.5516 4.3633 11.8272 2.2338 2.3035 2.1702 1.3900 1.4241 1.5541 6.6014 5.3729 1.1578 1.3866 1.1466 2.5742 1.2886 1.5196 12.2087 1.2317 1.2409 4.9874 1.0395 2.4248 1.0949 1.0585 1.0543 1.0564 1.0862 8.6203 6.7352 1.0362 1.0362 1.0568 1.0609 1.1084 1.1004 1.0997 1.0975 1.1059 1.1034 1.0938 1.0886 1.0976 0.0003 0.0009 0.0021 0.0026 0.0163 0.0035 0.0048 0.0113 0.0316 0.0435 0.0710 0.0621 0.2258 0.1212 0.1546 0.1192 0.0581 0.0521 0.1743 0.2534 0.5242 0.5425 0.5671 0.3791 0.6263 0.6500 0.4711 0.7886 1.3392 1.4392 1.1507 1.6117 1.9917 1.1850 1.8584 2.7408 1.6133 3.7144 0.4218 0.4224 0.6046 1.7291 2.3226 3.0515 0.6831 0.7489 1.5029 1.5367 2.6644 7.7834 1.5709 1.6632 1.6035 1.0470 1.0864 1.1918 5.5589 4.6615 1.0685 1.3114 1.0894 2.7713 1.3925 1.6460 13.8717 1.4123 1.4248 5.7878 1.2995 3.0408 1.3795 1.3401 1.3578 1.3613 1.4174 12.4345 10.0900 5.4566 5.4861 5.6527 5.7094 6.1937 6.1528 6.1961 6.1929 6.3185 6.3204 6.4195 6.4608 6.5894 0.5532 0.2036 1.0600 1.8315 0.2654 2.0447 2.4639 2.0110 1.9050 1.6731 2.5392 3.2352 3.2703 1.5959 3.0662 6.0022 2.3396 4.4698 8.9568 6.3235 29.2184 8.9492 11.5191 0.9734 31.5295 22.2297 22.4297 19.4864 29.4312 8.2173 4.4410 26.2822 171.8475 12.0637 73.5659 191.0918 2.1285 16.3229 3.7965 2.3485 37.2456 142.6757 352.9914 154.1663 68.7251 1.0676 183.7006 77.2609 20.9208 101.8704 9.8839 16.4423 4.5118 4.4993 15.6713 9.5438 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