Gaussian 09 GINC-KIMIK2020 CBGUSER 000271885 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9557.inp" -scrdir="/scratch/" chk=000271885.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 000271885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 6 7 10 24 7 7 8 9 11 6 10 12 13 14 15 16 17 18 19 20 21 22 23 1.4644 1.3783 1.4429 0.9754 1.2073 1.5233 1.528 1.528 1.1226 1.5216 1.5275 1.1113 1.1113 1.1035 1.1035 1.0966 1.0992 1.0968 1.0966 1.0968 1.0992 1.1045 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 7 8 8 9 6 6 6 10 10 12 1 1 1 5 5 14 1 1 3 4 4 4 16 16 17 4 4 4 19 19 20 2 2 2 5 5 22 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 24 8 9 11 9 11 11 10 12 13 12 13 13 5 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 5 22 23 22 23 23 117.1793 110.0939 108.4115 108.4142 108.8138 112.4492 109.3416 109.34 111.2772 110.6462 110.6549 109.9667 109.9482 104.1209 103.485 107.8623 107.8707 113.6919 113.6918 109.7451 121.3532 108.1205 130.5263 111.0001 111.6476 111.7493 107.2823 107.4379 107.4932 111.0014 111.7499 111.6507 107.4374 107.2805 107.4902 103.9245 108.8949 108.8781 112.43 112.4302 110.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 24 24 24 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 10 10 10 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 14 15 3 4 5 22 23 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 14 15 1 14 15 1 14 15 2 22 23 2 22 23 2 22 23 179.9386 -59.3031 59.1765 0.0025 -179.9973 179.855 59.8314 -60.1293 118.8249 -61.1748 -118.8305 61.1698 -0.0029 179.9973 177.7453 58.0943 -62.3383 57.8934 -61.7576 177.8097 -63.7608 176.5882 56.1556 -177.7206 62.3623 -58.069 -57.8703 -177.7873 61.7813 63.7847 -56.1323 -176.5637 179.8472 63.1239 -63.4194 57.2767 -59.4466 174.01 -57.5998 -174.3231 59.1336 179.7711 -62.6296 62.1916 -57.2677 60.3316 -174.8471 56.8117 174.411 -60.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3916 NPrTT= 19558 LenC2= 3627 LenP2D= 12433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.08D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00396 0.00402 0.00445 0.00480 0.00827 0.01119 0.01976 0.03729 0.04106 0.04144 0.04348 0.04776 0.05366 0.05476 0.05484 0.05546 0.05550 0.05702 0.05706 0.05845 0.06103 0.08212 0.10906 0.11091 0.12059 0.13461 0.13504 0.14038 0.15990 0.16000 0.16001 0.16008 0.16029 0.16465 0.16808 0.17432 0.20576 0.21959 0.22537 0.23505 0.24276 0.26600 0.28649 0.29657 0.29907 0.30403 0.30989 0.31988 0.32461 0.32510 0.33158 0.33189 0.33258 0.33299 0.33772 0.33852 0.33994 0.34040 0.34059 0.34430 0.36375 0.41477 0.44664 0.51945 0.83529 RFO step: Lambda=-6.73907854D-07. 1 2 3 0.00137024 0.00000125 0.00000000 0.00000077 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82184 2.64638 2.78063 1.87126 2.36906 2.88152 2.93139 2.93153 2.08693 2.89015 2.89778 2.08738 2.08736 2.09067 2.09058 2.08742 2.08654 2.08755 2.08748 2.08750 2.08664 2.10212 2.10224 2.02193 1.91109 1.90887 1.90835 1.88137 1.93803 1.91347 1.91285 1.94590 1.91768 1.91855 1.90201 1.90228 1.87596 1.86182 1.89239 1.89250 1.96531 1.96567 1.88378 2.14052 1.94655 2.19611 1.91739 1.92367 1.94715 1.89554 1.88828 1.89063 1.91719 1.94718 1.92396 1.88803 1.89520 1.89110 1.85479 1.93518 1.93511 1.92454 1.92493 1.88963 -3.13434 -1.01353 1.02754 -0.00097 3.13812 -3.14122 1.05038 -1.04922 2.08831 -1.05589 -2.06932 1.06967 0.00898 -3.13522 3.11363 1.02553 -1.07559 1.00605 -1.08204 3.10002 -1.11020 3.08489 0.98377 -3.12389 1.06576 -1.03617 -1.01601 -3.10954 1.07172 1.10060 -0.99293 -3.09486 3.13562 1.06175 -1.07336 1.02501 -1.04885 3.09922 -1.03604 -3.10991 1.03816 -3.14118 -1.04269 1.04339 -1.02144 1.07704 -3.12006 1.02101 3.11950 -1.07760 -0.00006 -0.00019 -0.00004 -0.00005 -0.00022 0.00029 -0.00009 -0.00007 -0.00010 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00007 0.00008 0.00009 0.00007 0.00009 0.00008 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00014 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00015 -0.00012 -0.00003 0.00005 0.00006 -0.00001 -0.00005 -0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00028 0.00049 -0.00008 -0.00008 -0.00036 0.00057 -0.00017 -0.00019 -0.00022 -0.00012 -0.00015 0.00008 0.00008 0.00006 0.00007 0.00013 0.00015 0.00014 0.00013 0.00013 0.00014 0.00004 0.00004 0.00013 -0.00030 -0.00001 -0.00001 -0.00045 0.00030 0.00006 0.00009 0.00042 -0.00011 -0.00014 0.00012 0.00010 -0.00042 -0.00005 0.00019 0.00022 -0.00023 -0.00023 0.00014 0.00044 -0.00062 0.00017 0.00023 0.00031 0.00004 -0.00033 -0.00015 -0.00014 0.00022 0.00005 0.00027 -0.00012 -0.00030 -0.00014 -0.00034 0.00011 0.00011 0.00000 -0.00001 0.00011 -0.00034 -0.00054 -0.00016 -0.00055 0.00062 -0.00010 0.00003 -0.00026 -0.00107 0.00015 -0.00071 0.00050 -0.00087 0.00034 0.00026 0.00032 0.00026 0.00009 0.00016 0.00009 -0.00026 -0.00020 -0.00026 0.00016 0.00014 0.00010 0.00032 0.00031 0.00027 0.00066 0.00064 0.00060 0.00010 0.00004 0.00021 -0.00025 -0.00032 -0.00015 0.00041 0.00035 0.00052 -0.00015 -0.00021 -0.00008 0.00007 0.00000 0.00014 -0.00032 -0.00038 -0.00024 0.00001 -0.00084 -0.00006 -0.00008 -0.00009 0.00047 -0.00023 -0.00011 -0.00003 0.00005 0.00017 0.00004 0.00004 0.00001 0.00002 0.00007 0.00009 0.00011 0.00007 0.00011 0.00009 -0.00002 -0.00002 0.00006 0.00054 0.00008 -0.00007 0.00031 -0.00004 -0.00005 -0.00022 0.00054 -0.00001 0.00000 -0.00004 -0.00002 -0.00050 0.00004 -0.00026 -0.00035 0.00012 0.00004 0.00037 0.00015 -0.00004 -0.00011 0.00012 0.00016 -0.00007 -0.00010 -0.00001 -0.00010 0.00007 -0.00007 0.00017 -0.00001 -0.00010 -0.00006 0.00027 -0.00004 -0.00001 -0.00015 -0.00014 0.00007 0.00074 0.00076 0.00087 -0.00021 -0.00025 0.00048 0.00052 0.00047 0.00172 0.00168 0.00168 0.00164 0.00155 0.00151 -0.00048 -0.00054 -0.00047 -0.00042 -0.00048 -0.00041 -0.00009 -0.00014 -0.00007 -0.00051 -0.00050 -0.00049 -0.00048 -0.00047 -0.00046 -0.00071 -0.00070 -0.00069 -0.00008 0.00015 -0.00046 -0.00037 -0.00014 -0.00075 0.00025 0.00048 -0.00013 0.00009 0.00012 0.00002 0.00040 0.00043 0.00033 -0.00023 -0.00020 -0.00031 -0.00026 -0.00036 -0.00013 -0.00015 -0.00045 0.00104 -0.00040 -0.00030 -0.00026 -0.00006 0.00002 0.00012 0.00012 0.00007 0.00009 0.00020 0.00023 0.00025 0.00020 0.00024 0.00022 0.00002 0.00001 0.00019 0.00025 0.00007 -0.00009 -0.00014 0.00026 0.00001 -0.00013 0.00096 -0.00012 -0.00014 0.00008 0.00008 -0.00092 -0.00001 -0.00007 -0.00013 -0.00012 -0.00019 0.00051 0.00059 -0.00065 0.00007 0.00035 0.00047 -0.00003 -0.00043 -0.00016 -0.00024 0.00029 -0.00003 0.00044 -0.00013 -0.00040 -0.00020 -0.00006 0.00007 0.00010 -0.00015 -0.00015 0.00018 0.00040 0.00021 0.00071 -0.00076 0.00037 0.00038 0.00055 0.00021 0.00065 0.00183 0.00097 0.00214 0.00068 0.00186 -0.00022 -0.00021 -0.00021 -0.00033 -0.00032 -0.00032 -0.00035 -0.00034 -0.00033 -0.00035 -0.00036 -0.00039 -0.00015 -0.00016 -0.00019 -0.00005 -0.00006 -0.00009 0.00003 0.00019 -0.00025 -0.00063 -0.00046 -0.00090 0.00066 0.00083 0.00038 -0.00006 -0.00009 -0.00006 0.00046 0.00043 0.00046 -0.00055 -0.00058 -0.00055 2.82157 2.64602 2.78050 1.87111 2.36861 2.88255 2.93098 2.93122 2.08667 2.89009 2.89780 2.08750 2.08748 2.09074 2.09067 2.08761 2.08678 2.08780 2.08767 2.08774 2.08687 2.10214 2.10225 2.02212 1.91134 1.90894 1.90826 1.88122 1.93830 1.91348 1.91272 1.94686 1.91756 1.91841 1.90210 1.90235 1.87504 1.86181 1.89232 1.89237 1.96520 1.96548 1.88429 2.14111 1.94589 2.19618 1.91774 1.92414 1.94712 1.89512 1.88812 1.89039 1.91748 1.94715 1.92440 1.88789 1.89480 1.89090 1.85473 1.93526 1.93521 1.92439 1.92478 1.88981 -3.13394 -1.01331 1.02825 -0.00173 3.13848 -3.14085 1.05094 -1.04901 2.08897 -1.05406 -2.06835 1.07181 0.00966 -3.13336 3.11341 1.02532 -1.07580 1.00572 -1.08236 3.09970 -1.11055 3.08455 0.98343 -3.12425 1.06540 -1.03656 -1.01616 -3.10970 1.07153 1.10055 -0.99299 -3.09494 3.13565 1.06195 -1.07361 1.02439 -1.04931 3.09832 -1.03538 -3.10908 1.03854 -3.14123 -1.04278 1.04334 -1.02098 1.07747 -3.11959 1.02046 3.11892 -1.07815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000055 0.003904 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.710982e-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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 6 7 10 24 7 7 8 9 11 6 10 12 13 14 15 16 17 18 19 20 21 22 23 1.4933 1.4004 1.4714 0.9902 1.2537 1.5248 1.5512 1.5513 1.1044 1.5294 1.5334 1.1046 1.1046 1.1063 1.1063 1.1046 1.1042 1.1047 1.1046 1.1047 1.1042 1.1124 1.1125 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 A39 A40 A41 6 10 7 7 7 8 8 9 6 6 6 10 10 12 1 1 1 5 5 14 1 1 3 4 4 4 16 16 17 4 4 4 19 19 20 2 2 2 5 5 22 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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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 7 7 7 6 6 24 24 24 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 10 10 10 12 12 12 13 13 13 6 6 6 12 12 12 13 13 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 14 15 3 4 5 22 23 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 14 15 1 14 15 1 14 15 2 22 23 2 22 23 2 22 -179.5846 -58.0707 58.8736 -0.0555 179.8008 -179.9789 60.1825 -60.1159 119.6515 -60.4978 -118.5632 61.2875 0.5146 -179.6347 178.3978 58.7588 -61.6267 57.6425 -61.9965 177.6181 -63.6098 176.7512 56.3657 -178.986 61.0634 -59.3681 -58.213 -178.1636 61.4049 63.06 -56.8906 -177.3221 179.6577 60.834 -61.4992 58.7289 -60.0947 177.5721 -59.361 -178.1846 59.4822 -179.9762 -59.7418 59.782 -58.5244 61.71 -178.7662 58.4996 178.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85926 0.95278 0.87913 0.98961 1.21324 1.23241 0.13661 0.41651 0.43678 1.13232 0.85952 0.94399 0.90584 0.98189 1.20345 1.26883 0.19839 0.45859 0.48835 1.13244 0.85923 0.97380 0.82757 1.30572 1.06350 1.04617 0.44246 0.25614 0.30650 1.17428 0.81413 0.72649 0.57712 0.87538 0.88161 0.88215 0.06898 0.09791 0.06638 1.17425 0.81420 0.72707 0.60949 0.85129 0.90506 0.92163 0.04781 0.15409 0.17532 1.17440 0.81419 0.74796 0.61239 0.75040 0.90076 0.94412 0.03132 0.13233 0.16964 1.17460 0.81385 0.80897 0.23120 0.85052 0.83524 0.77953 0.04823 0.09930 0.12798 1.17422 0.81434 0.72645 0.68737 0.90979 0.92004 0.89265 0.20925 0.21304 0.16033 1.17422 0.81434 0.72645 0.68738 0.90050 0.91219 0.90980 0.19481 0.18925 0.19860 1.17440 0.81427 0.74571 0.60497 0.81710 0.87509 0.90044 0.08359 0.14566 0.17542 0.50633 0.25142 0.50690 0.26027 0.50686 0.26022 0.51415 0.26402 0.51413 0.26384 0.51370 0.26289 0.51047 0.25494 0.51417 0.26025 0.51370 0.26288 0.51417 0.26029 0.51048 0.25491 0.51891 0.28814 0.51890 0.28825 0.49781 0.16032 -1.2149 -0.1854 0.0188 1.2291 -48.6101 -64.1698 -63.6159 11.1311 -7.4429 4.1497 10.1885 -5.3712 -4.8173 11.1311 -7.4429 4.1497 -70.2093 -2.7750 -8.8023 -2.4897 -24.5098 9.2794 -1.1507 1.1125 -7.1628 -0.6409 -2246.7237 -278.6757 -265.9763 74.7919 -116.0724 -58.1227 11.1569 -68.0007 8.5988 -537.9502 -542.3984 -95.7276 20.1734 -26.4424 -15.4851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826714 0.000000 2.329541 6.521560 0.000000 2.419401 7.217897 2.476832 0.000000 2.424757 2.404377 4.237717 4.829487 0.000000 1.493252 3.784276 2.742849 3.801012 1.529401 0.000000 1.400405 6.123112 1.253655 1.524833 3.727289 2.452419 0.000000 3.499131 8.184808 3.065959 1.551223 5.826322 4.748157 2.510069 0.000000 3.489738 8.158979 3.071233 1.551298 5.807434 4.737913 2.509664 2.557499 0.000000 3.809554 1.471447 5.201413 6.226113 1.533439 2.531591 4.971544 7.164677 7.143321 0.000000 2.389496 6.882264 3.319100 1.104354 4.585643 3.882336 2.138679 2.185658 2.185272 6.081024 0.000000 2.650918 2.618822 4.637988 4.887182 1.104594 2.169763 3.977676 6.082598 5.675046 2.161760 4.505515 0.000000 2.656963 2.618842 4.646428 4.899092 1.104583 2.170389 3.986664 5.710723 6.077093 2.161948 4.513633 1.781401 0.000000 2.120880 4.157077 2.678862 4.114112 2.205391 1.106335 2.703790 5.189518 4.721499 2.826843 4.351499 2.548331 3.110565 0.000000 2.120929 4.160870 2.689135 4.119834 2.205607 1.106289 2.709709 4.737836 5.192268 2.832365 4.350931 3.110111 2.545513 1.789287 0.000000 4.382765 9.050500 4.087964 2.188745 6.709528 5.727537 3.471624 1.104614 2.780825 8.109383 2.545435 6.862685 6.539539 6.164772 5.792553 0.000000 3.974349 8.644724 2.824639 2.193015 6.280571 5.019665 2.746525 1.104152 2.821378 7.495711 3.100852 6.624178 6.276718 5.315141 4.866080 1.793776 0.000000 3.471396 7.820564 3.385490 2.210484 5.562162 4.612333 2.790419 1.104685 3.527807 6.863820 2.524791 5.952156 5.267144 5.252999 4.449842 1.789519 1.790663 0.000000 4.372618 9.022644 4.094273 2.188688 6.689294 5.716912 3.471374 2.785240 1.104644 8.087130 2.541180 6.500414 6.856579 5.776017 6.167677 2.551364 3.158160 3.795173 0.000000 3.452408 7.771577 3.386628 2.210548 5.525394 4.589680 2.785346 3.527926 1.104656 6.821673 2.527562 5.214028 5.927614 4.424856 5.243291 3.794446 3.841680 4.389279 1.789354 0.000000 3.971628 8.627126 2.836510 2.193331 6.269638 5.016963 2.751229 2.816831 1.104204 7.482544 3.100959 6.247780 6.627530 4.853383 5.328868 3.143980 2.630770 3.840528 1.793622 1.790984 0.000000 4.138894 2.137577 5.227162 6.483704 2.184187 2.786300 5.157398 7.530202 7.197273 1.112394 6.445912 2.517160 3.090239 2.625463 3.187651 8.491310 7.765654 7.370624 8.195377 6.770975 7.442018 0.000000 4.143212 2.137574 5.234897 6.493227 2.184517 2.786990 5.164737 7.229877 7.522558 1.112457 6.452179 3.090366 2.517962 3.180164 2.632388 8.229618 7.468153 6.823004 8.484503 7.341577 7.767696 1.802994 0.000000 5.698877 0.990231 7.229695 8.110131 3.281209 4.535700 6.943986 9.054953 9.028441 2.029373 7.826175 3.534633 3.534546 4.794829 4.799993 9.952952 9.457075 8.679256 9.924580 8.628676 9.438848 2.412395 2.411964 0.000000 3.5954012 0.4180174 0.4113961 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= 126 126 126 126 126 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 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= 3916 NPrTT= 19558 LenC2= 3609 LenP2D= 12346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.891272457400 -499.988713414902 -0.097440957502 -500.086508421120 -0.097795006218 -499.372435297017 0.714073124103 -500.090533973118 -0.718098676101 -500.171442319990 -0.080908346872 -500.173250979220 -0.001808659230 -500.173441837191 -0.000190857971 -500.173456464139 -0.000014626948 -500.173488906992 -0.000032442853 -500.173488910273 -0.000000003281 -500.173489023574 -0.000000113301 -500.173489051672 -0.000000028098 -500.173489065365 -0.000000013693 -500.173489065815 -0.000000000449 -500.173489065822 -0.000000000007 -500.173489065816 0.000000000005 -500.173489066 17 4.982843635646e+02 -2.257592378366e+03 7.153945134753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77960648e-01 -7.29421394e-02 7.38562623e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004316105 0.013700497 -0.010690684 -0.006945690 0.015563090 -0.012180036 0.016677634 -0.053619829 0.041869856 -0.003923365 0.003868606 -0.003358368 -0.002398534 -0.001393250 0.000813224 -0.000592409 0.003638046 -0.002767106 -0.006831020 0.050541650 -0.038650449 0.006630622 0.003676534 0.006455647 0.007506478 -0.004704707 -0.004637946 0.000514496 0.004569626 -0.003297590 0.002520895 -0.009517244 0.007402743 -0.001063159 -0.005159395 0.003660862 -0.001066655 -0.005067531 0.003818454 -0.003412162 -0.002710565 0.001885677 -0.003394346 -0.002836172 0.001712200 0.003790004 0.003273942 -0.003206375 0.000823111 -0.004083112 0.001489771 -0.003902529 0.003156423 0.002607659 0.003682876 0.004325897 -0.001868645 -0.003331458 -0.001930964 -0.004103544 0.000615449 -0.002450557 0.003659532 0.005735383 -0.006320537 0.002240105 0.005451881 -0.003509870 0.005975283 -0.012771398 -0.003010579 0.001169731 0.053619829 0.012273356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.182774033397 -500.182855007793 -0.000080974396 -500.182853951676 0.000001056117 -500.182855467752 -0.000001516076 -500.182936049359 -0.000080581607 -500.182936152298 -0.000000102939 -500.182936146325 0.000000005972 -500.182936171486 -0.000000025161 -500.182936175711 -0.000000004226 -500.182936176090 -0.000000000378 -500.182936176106 -0.000000000016 -500.182936176112 -0.000000000006 -500.182936176 12 4.977763369219e+02 -2.240527688592e+03 7.071751331747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803462 -18.762930 -18.755892 -10.020873 -9.955743 -9.952724 -9.919588 -9.900566 -9.889763 -9.889569 -1.002611 -0.928423 -0.924868 -0.736364 -0.716081 -0.633927 -0.619819 -0.567082 -0.535354 -0.493305 -0.459850 -0.448168 -0.446616 -0.407175 -0.401234 -0.388964 -0.376165 -0.359304 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15.956381 15.957170 15.957232 2.483887 2.552582 2.808903 1.464723 1.496335 1.703309 1.351954 1.599696 1.358646 1.812659 1.605887 1.301738 0.997064 1.242387 1.550998 1.706656 1.139415 1.521699 1.564262 1.093119 1.277945 1.435565 1.193313 1.353627 1.385209 1.945908 2.042623 2.263603 2.395822 2.181192 2.305473 1.678869 1.821829 1.243887 1.102028 1.032913 1.203689 1.179035 1.256902 1.497824 1.698370 1.299047 1.517321 1.669193 1.143569 1.130625 1.041588 1.375075 1.330384 1.325075 1.273816 1.635748 1.412958 1.846964 1.471005 1.109270 1.863507 1.409412 1.180001 1.615067 1.585582 1.083398 1.461667 1.287317 1.954769 1.908319 2.753400 2.163122 2.564618 2.127409 2.668650 2.212866 2.858917 1.496504 2.031080 2.266878 2.462348 2.439835 2.629681 2.612617 2.519661 2.971028 2.742064 3.057510 3.083304 2.913485 2.861727 3.190358 2.978812 2.776346 2.969528 2.642012 2.452074 2.787593 2.615254 2.535222 2.668938 2.584389 2.717828 2.579634 2.690461 2.905062 2.566025 3.014946 2.901319 4.638036 5.070971 5.299276 57.405994 57.406061 57.396114 57.404452 57.397088 57.379890 57.377057 105.852285 105.849660 105.841336 4.977763369219D+02 PT515.900S 2018-03-15T08:30:24.000+01:00 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.248722 -0.441182 -0.213523 -0.164435 -0.380218 -0.277504 0.230593 -0.707481 -0.707542 -0.336662 0.242251 0.232837 0.232918 0.221829 0.222024 0.223408 0.234585 0.225582 0.223420 0.225543 0.234612 0.192951 0.192845 0.341869 0.00000 -9.95272 -9.91959 -9.90057 -9.88976 -9.88957 -1.00261 -0.92842 -0.92487 -0.73636 -0.71608 -0.63393 -0.61982 -0.56708 -0.53535 -0.49330 -0.45985 -0.44817 -0.44662 -0.40718 -0.40123 -0.38896 -0.37616 -0.35930 -0.35174 -0.34452 -0.33114 -0.32185 -0.30804 -0.29885 -0.29691 -0.29436 -0.28214 -0.25459 -0.22232 -0.22201 -0.04245 0.02856 0.04859 0.07981 0.09827 0.11689 0.11764 0.12347 0.12855 0.13875 0.14196 0.14825 0.15625 0.16613 0.17499 0.18321 0.18543 0.18974 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85923 0.95537 0.89447 0.97648 1.20387 1.22616 0.15626 0.41957 0.43858 1.13238 0.85948 0.94649 0.91797 0.96414 1.20186 1.26450 0.20429 0.46485 0.49285 1.13253 0.85916 0.97621 0.85277 1.30350 1.04316 1.03045 0.45509 0.27426 0.32220 1.17431 0.81414 0.72646 0.58922 0.86070 0.88653 0.88122 0.06980 0.10679 0.07451 1.17425 0.81422 0.72744 0.60540 0.84601 0.90910 0.92542 0.04120 0.15831 0.18559 1.17442 0.81420 0.74603 0.61973 0.74534 0.89403 0.94051 0.02948 0.13191 0.16147 1.17470 0.81387 0.81009 0.25475 0.84030 0.81655 0.76280 0.03746 0.09789 0.13120 1.17426 0.81435 0.72609 0.69474 0.90095 0.91875 0.88272 0.20522 0.21384 0.15647 1.17426 0.81435 0.72615 0.69463 0.89186 0.90447 0.90595 0.19336 0.18288 0.19921 1.17443 0.81429 0.74239 0.61263 0.78974 0.88391 0.90103 0.07186 0.15356 0.17197 0.51357 0.24649 0.50971 0.25819 0.50978 0.25801 0.51243 0.26688 0.51251 0.26665 0.51052 0.27125 0.50802 0.25702 0.51097 0.26666 0.51050 0.27102 0.51097 0.26651 0.50804 0.25739 0.51518 0.29640 0.51516 0.29648 0.48995 0.16552 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.262414 -0.448806 -0.249331 -0.183664 -0.386937 -0.257121 0.260380 -0.687379 -0.687116 -0.315814 0.239936 0.232099 0.232213 0.220688 0.220839 0.218234 0.234956 0.222372 0.218474 0.222515 0.234561 0.188424 0.188361 0.344529 0.00000 -4.15724440e-01 -9.46707784e-02 3.14848154e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0567 -0.2406 0.0800 1.0867 -49.3516 -64.0562 -63.8279 11.8798 -8.1307 4.0045 9.7270 -4.9776 -4.7493 11.8798 -8.1307 4.0045 -58.6625 -6.2392 -6.6764 -2.4466 -30.7149 14.6357 0.0704 -0.2312 -5.7650 -0.6970 -2420.4019 -268.0656 -262.5058 108.1481 -149.5081 -69.8194 5.7536 -70.5799 3.5052 -558.3928 -573.4688 -92.7426 16.3416 -25.8347 -20.1779 0 -500.1829362 6.097E-9 1.182E-4 7.2317545,-3.7007523,-3.5310023,8.8323167,-6.0450038,2.9772109 C01 [X(C7H14O3)] -0.4157244 -0.0946708 0.0314848 @ 0.000165631 -0.000001697 0.000074395 -0.000003078 -0.000047560 0.000017950 0.000054316 0.000223282 -0.000068510 0.000250841 0.000294238 -0.000073337 -0.000024398 -0.000213464 0.000164215 0.000084351 0.000062307 -0.000062753 -0.000471648 -0.000464291 0.000089903 -0.000112696 -0.000106595 -0.000219319 -0.000141387 0.000118263 0.000121670 -0.000124413 0.000063770 -0.000050356 0.000033804 -0.000076250 0.000052073 0.000019199 0.000057892 -0.000033933 0.000020272 0.000048403 -0.000053925 0.000004032 -0.000011986 -0.000045643 -0.000009589 0.000059217 0.000032274 0.000078178 0.000032091 0.000011383 0.000053614 -0.000022453 0.000077656 -0.000047827 0.000059241 0.000052797 0.000074899 0.000005961 -0.000023651 -0.000040380 -0.000050193 -0.000064519 0.000058741 -0.000071754 0.000018460 0.000019413 -0.000009745 -0.000016495 0.000014929 0.000016927 0.000013664 0.000043195 0.000034395 -0.000013999 132.0731 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000271885 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20031.inp" -scrdir="/scratch/" chk=000271885-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 000271885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000448 0.000121 0.045179 0.015802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.334885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.3932777732 128 296 128 40 40 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 0 132.0731 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826714 0.000000 2.329541 6.521560 0.000000 2.419402 7.217897 2.476833 0.000000 2.424758 2.404377 4.237717 4.829488 0.000000 1.493252 3.784276 2.742849 3.801012 1.529401 0.000000 1.400405 6.123112 1.253655 1.524833 3.727289 2.452419 0.000000 3.499131 8.184808 3.065959 1.551222 5.826322 4.748157 2.510069 0.000000 3.489739 8.158979 3.071233 1.551298 5.807435 4.737912 2.509664 2.557499 0.000000 3.809555 1.471447 5.201413 6.226114 1.533439 2.531591 4.971544 7.164677 7.143322 0.000000 2.389497 6.882264 3.319101 1.104354 4.585644 3.882336 2.138680 2.185658 2.185271 6.081025 0.000000 2.650918 2.618822 4.637987 4.887182 1.104594 2.169763 3.977676 6.082597 5.675046 2.161760 4.505515 0.000000 2.656963 2.618842 4.646428 4.899092 1.104583 2.170389 3.986664 5.710723 6.077093 2.161948 4.513634 1.781400 0.000000 2.120881 4.157077 2.678862 4.114113 2.205391 1.106335 2.703790 5.189518 4.721499 2.826843 4.351500 2.548331 3.110565 0.000000 2.120928 4.160870 2.689134 4.119833 2.205607 1.106289 2.709708 4.737835 5.192267 2.832365 4.350931 3.110111 2.545513 1.789287 0.000000 4.382765 9.050500 4.087965 2.188745 6.709529 5.727537 3.471624 1.104614 2.780825 8.109383 2.545435 6.862685 6.539540 6.164772 5.792553 0.000000 3.974349 8.644724 2.824640 2.193014 6.280571 5.019665 2.746525 1.104152 2.821378 7.495711 3.100852 6.624178 6.276719 5.315142 4.866080 1.793776 0.000000 3.471396 7.820565 3.385490 2.210484 5.562163 4.612334 2.790419 1.104685 3.527808 6.863820 2.524792 5.952156 5.267145 5.252999 4.449841 1.789518 1.790663 0.000000 4.372619 9.022644 4.094273 2.188688 6.689295 5.716912 3.471374 2.785240 1.104645 8.087130 2.541180 6.500414 6.856579 5.776018 6.167676 2.551365 3.158160 3.795173 0.000000 3.452408 7.771577 3.386629 2.210549 5.525394 4.589680 2.785346 3.527926 1.104656 6.821673 2.527562 5.214028 5.927614 4.424857 5.243290 3.794447 3.841680 4.389279 1.789354 0.000000 3.971628 8.627126 2.836511 2.193331 6.269638 5.016962 2.751229 2.816831 1.104204 7.482544 3.100959 6.247780 6.627531 4.853383 5.328867 3.143981 2.630770 3.840528 1.793622 1.790984 0.000000 4.138895 2.137576 5.227162 6.483705 2.184187 2.786300 5.157399 7.530202 7.197273 1.112393 6.445913 2.517160 3.090239 2.625464 3.187651 8.491311 7.765654 7.370625 8.195378 6.770975 7.442018 0.000000 4.143212 2.137574 5.234897 6.493227 2.184516 2.786990 5.164737 7.229877 7.522558 1.112456 6.452179 3.090365 2.517961 3.180164 2.632388 8.229618 7.468153 6.823004 8.484503 7.341577 7.767696 1.802994 0.000000 5.698877 0.990231 7.229694 8.110132 3.281209 4.535701 6.943987 9.054953 9.028441 2.029372 7.826175 3.534633 3.534546 4.794829 4.799994 9.952952 9.457075 8.679257 9.924580 8.628676 9.438848 2.412394 2.411964 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:8,9,5,10,6,4,7,2,3,1/E:(1,2)/CRV:7.3,9.1/rA:24OOO1CCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s1s5;s1s3s4;s4;s4;s2s5;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.5954010 0.4180173 0.4113961 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= 3916 NPrTT= 19558 LenC2= 3609 LenP2D= 12346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 125 125 125 125 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.904638553514 -499.993506940446 -0.088868386932 -500.052767784613 -0.059260844167 -499.548500876276 0.504266908336 -500.140132121174 -0.591631244898 -500.172604406422 -0.032472285248 -500.182295405834 -0.009690999412 -500.182888179219 -0.000592773385 -500.182898443114 -0.000010263895 -500.182899313336 -0.000000870222 -500.182907339916 -0.000008026580 -500.182907446158 -0.000000106242 -500.182907418637 0.000000027521 -500.182907452042 -0.000000033405 -500.182907453567 -0.000000001525 -500.182907453677 -0.000000000110 -500.182907453680 -0.000000000003 -500.182907454 17 4.977764345812e+02 -2.240527907909e+03 7.071752881007e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165243. 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= 8256 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= 4.69D-15 1.33D-09 XBig12= 8.98D+01 4.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 2.29D+01 1.16D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 9.57D-02 4.19D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 3.83D-05 6.94D-04. 33 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 3.15D-09 6.40D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 1.35D-13 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.787 0.938 77.423 -0.043 -0.356 70.540 146.448 -7.866 147.244 0.564 -2.489 106.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.400S 2018-03-15T08:32:59.000+01:00 -18.80346 -18.76293 -18.75588 -10.02086 -9.95574 -9.95272 -9.91958 -9.90057 -9.88977 -9.88957 -1.00261 -0.92842 -0.92486 -0.73636 -0.71608 -0.63392 -0.61982 -0.56708 -0.53535 -0.49330 -0.45985 -0.44816 -0.44661 -0.40717 -0.40123 -0.38896 -0.37616 -0.35931 -0.35174 -0.34452 -0.33114 -0.32185 -0.30804 -0.29885 -0.29692 -0.29435 -0.28214 -0.25458 -0.22231 -0.22200 -0.04243 0.02856 0.04859 0.07981 0.09827 0.11688 0.11764 0.12347 0.12855 0.13876 0.14197 0.14825 0.15625 0.16613 0.17498 0.18320 0.18543 0.18973 0.19488 0.20905 0.21624 0.23309 0.23880 0.24819 0.26831 0.27603 0.28123 0.28888 0.29217 0.29918 0.32016 0.32578 0.34265 0.35308 0.36008 0.38646 0.40617 0.42005 0.43097 0.45482 0.46029 0.48511 0.50932 0.51373 0.55502 0.64450 0.65436 0.68913 0.72530 0.76668 0.77023 0.82922 0.84098 0.85416 0.89167 0.90687 0.91936 0.94878 0.96408 0.98160 0.99346 1.01723 1.03684 1.05945 1.06138 1.08902 1.09954 1.10687 1.12685 1.13942 1.15809 1.19280 1.23463 1.32449 1.38487 1.64242 1.68489 1.73471 22.39811 22.46646 22.55553 22.57638 22.61505 22.63610 22.65771 41.47683 41.50915 41.55173 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.262433 -0.448808 -0.249407 -0.183706 -0.386975 -0.257182 0.260625 -0.687477 -0.687161 -0.315799 0.239943 0.232109 0.232233 0.220711 0.220840 0.218262 0.234959 0.222379 0.218475 0.222534 0.234560 0.188419 0.188366 0.344531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.262433 -0.104277 -0.249407 0.056237 0.077367 0.184369 0.260625 -0.011876 -0.011591 0.060986 0.00000 4.17876136e-01 8.93278139e-02 -8.63639411e-03 1.13786939e+02 9.38412330e-01 7.74226569e+01 -4.30078873e-02 -3.55693992e-01 7.05401016e+01 -18.5011 -9.6535 -2.2104 -0.0012 -0.0010 -0.0007 5.2026 33.8159 60.8445 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 -17.4803 33.6303 60.8338 78.9000 111.0593 151.2919 196.0565 205.0278 237.5973 246.4635 268.5670 287.1678 288.8521 365.1157 436.2149 501.5195 642.7140 717.9962 787.7074 812.8194 874.2279 874.9423 926.6574 939.9498 962.8445 991.0114 1024.9929 1085.4551 1100.0722 1104.7866 1108.0777 1126.2313 1174.6400 1178.5948 1218.9912 1261.7508 1278.3664 1296.7412 1307.4927 1338.6762 1373.9399 1378.3318 1394.4140 1421.7278 1463.7736 1471.1623 1472.7870 1477.8337 1479.8439 1490.3732 1492.6707 1637.4827 2929.1614 2975.7400 2985.8900 2987.4294 2997.8982 3022.9706 3037.4985 3054.3246 3083.5215 3087.2620 3091.0298 3093.3450 3099.0633 3568.2780 3.2518 4.9342 1.9933 4.4643 2.6865 2.7765 1.5403 1.3902 4.3645 1.3833 3.4593 1.1015 3.1947 2.7920 3.9301 3.8844 3.1492 6.7123 1.0767 4.5844 4.2424 1.1829 1.1672 3.8676 1.4607 6.1291 2.4635 2.7421 1.6122 2.5626 4.1166 1.5585 1.8675 1.1491 1.2624 1.1641 1.1179 1.2919 1.3184 1.6121 1.1904 1.4782 1.2323 1.4651 1.0445 1.0489 1.0785 1.0504 1.0774 1.0608 1.0851 9.1167 1.0544 1.1072 1.0343 1.0348 1.0576 1.0591 1.0856 1.1063 1.1008 1.1000 1.1012 1.1058 1.0997 1.0665 0.0006 0.0033 0.0043 0.0164 0.0195 0.0374 0.0349 0.0344 0.1452 0.0495 0.1470 0.0535 0.1570 0.2193 0.4406 0.5756 0.7664 2.0387 0.3936 1.7845 1.9104 0.5335 0.5905 2.0133 0.7978 3.5465 1.5249 1.9035 1.1495 1.8429 2.9781 1.1647 1.5182 0.9404 1.1052 1.0919 1.0764 1.2800 1.3279 1.7021 1.3240 1.6545 1.4117 1.7448 1.3185 1.3376 1.3783 1.3516 1.3902 1.3882 1.4245 14.4026 5.3303 5.7765 5.4330 5.4415 5.6001 5.7024 5.9014 6.0807 6.1667 6.1769 6.1992 6.2345 6.2230 8.0006 0.6083 4.9855 9.9480 3.7237 1.8059 0.0439 1.6725 0.9619 0.6085 0.4794 0.4843 170.1454 5.1623 0.4006 42.4095 1.9295 1.5258 4.2188 3.0654 18.4913 11.4268 0.1020 5.4237 37.2727 0.4320 52.5985 17.4088 43.8965 31.7139 1.8399 362.7190 3.8075 6.5252 0.3566 38.2764 0.0939 1.1548 9.1495 0.1547 55.4190 15.6220 6.6716 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