Gaussian 09 GINC-KIMIK2077 CBGUSER 000213166 EM64L-G09RevD.01 17-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 283.4125609999999 0 1 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20970.inp" -scrdir="/scratch/" chk=000213166.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213166 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 35 35 35 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 11 15 15 5 6 7 8 10 13 9 16 12 17 18 11 19 20 21 22 14 23 15 24 25 26 1.7895 1.6992 1.698 1.6458 1.698 1.4687 1.7273 1.4461 1.3764 1.492 1.0411 1.509 1.1196 1.1172 1.5234 1.1134 1.1114 1.1072 1.1124 1.3304 1.0902 1.3436 1.092 1.0819 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 4 9 8 8 8 12 12 17 5 5 5 11 11 19 1 1 1 10 10 21 9 9 14 6 6 15 12 12 25 2 2 3 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 10 13 9 16 16 12 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 14 23 23 15 24 24 25 26 26 3 13 13 99.6112 112.7677 106.3727 115.6356 99.9297 119.9369 119.1317 116.0536 113.3234 117.5132 111.5724 113.0078 109.483 107.504 111.3938 109.9973 105.0835 109.4341 101.1018 111.9282 111.3482 114.1331 108.1381 110.494 107.2429 108.1454 111.9354 111.5956 107.2263 122.7768 115.0453 122.1749 115.6298 118.3719 125.9424 123.2304 123.7504 113.0182 114.7175 122.3507 122.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 16 16 16 8 8 17 17 18 18 5 5 5 19 19 19 20 20 20 9 9 23 23 6 6 24 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 6 6 6 8 8 8 8 8 8 10 10 10 13 13 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 13 13 13 9 16 9 16 9 16 11 19 20 15 24 12 17 18 12 17 18 14 23 14 23 14 23 1 21 22 1 21 22 1 21 22 25 26 25 26 2 3 2 3 -42.4319 -165.5904 60.9852 -91.6907 29.4153 159.6531 154.8971 -72.5692 -101.9178 30.6158 25.5033 158.0369 -92.6483 149.7951 34.8985 148.8964 -33.66 70.2703 -54.5218 -168.1631 -65.0801 170.1278 56.4865 -104.0472 75.3399 19.6999 -160.9131 135.8029 -44.81 122.4421 -118.1074 2.0761 -126.6337 -7.1832 113.0003 -3.8573 115.5932 -124.2232 179.8886 0.281 0.5447 -179.063 175.774 -3.2513 -1.4475 179.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 8256 NPrTT= 39125 LenC2= 7141 LenP2D= 21709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.37D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00131 0.00296 0.00544 0.00615 0.00744 0.01342 0.01640 0.01935 0.02453 0.02630 0.02839 0.02988 0.03023 0.03114 0.04770 0.05048 0.05768 0.05970 0.06384 0.07284 0.09114 0.09956 0.10509 0.11963 0.13211 0.13499 0.13744 0.14317 0.15339 0.15754 0.15903 0.15942 0.15993 0.16011 0.16945 0.18123 0.20067 0.21918 0.22080 0.22240 0.22352 0.22796 0.24433 0.24520 0.25255 0.25994 0.29655 0.30030 0.31363 0.31658 0.31806 0.32007 0.32353 0.32483 0.32644 0.32904 0.33116 0.33631 0.34602 0.34813 0.35362 0.35420 0.35884 0.36164 0.40000 0.41386 0.49521 0.52128 0.57171 0.59538 0.71137 RFO step: Lambda=-3.17570520D-08. 1 2 0.00123927 0.00000073 0.00000060 0.00000037 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 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 3.58094 3.40767 3.39840 3.25729 3.39289 2.99573 3.20838 2.79589 2.64400 2.80777 1.93703 2.87023 2.08761 2.09004 2.87192 2.09156 2.08560 2.08071 2.07691 2.56278 2.07780 2.55612 2.07294 2.07049 2.07328 1.74414 2.08152 1.75751 1.93532 1.88427 2.03026 2.18060 2.07304 2.12556 2.04042 2.09876 1.97363 1.90154 1.85172 1.92324 1.93343 1.87655 1.88735 1.86150 1.93913 1.90169 1.95829 1.91294 1.93499 1.84349 1.83717 1.94574 1.95396 1.94242 2.15855 2.02664 2.09783 2.10467 2.04931 2.12919 2.12242 2.12031 2.04043 2.02556 2.11290 2.14469 -0.05648 -2.16592 1.87367 -2.21920 -0.00745 2.23548 2.83003 -0.51637 -1.63406 1.30273 0.55364 -2.79276 -2.15338 2.08680 0.00294 3.00266 -0.14558 1.23178 -0.91307 -2.92872 -1.69829 2.44004 0.42440 -2.10008 1.02234 0.03268 -3.12808 2.10708 -1.05368 1.20085 -3.03380 -0.84501 -3.06545 -1.01691 1.17187 -0.94386 1.10468 -2.98972 3.13666 0.00218 0.01498 -3.11950 3.11121 -0.02134 -0.02343 3.12720 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 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 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00008 0.00006 0.00008 -0.00002 -0.00003 -0.00010 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00016 0.00001 0.00002 0.00001 -0.00015 -0.00001 -0.00016 -0.00007 -0.00007 0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00009 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00096 0.00089 0.00097 -0.00050 -0.00034 -0.00051 -0.00038 -0.00096 -0.00042 -0.00100 -0.00049 -0.00107 0.00047 0.00047 0.00038 -0.00006 -0.00001 0.00085 0.00088 0.00087 0.00146 0.00149 0.00149 0.00005 0.00009 0.00000 0.00004 -0.00002 0.00002 -0.00045 -0.00044 -0.00040 -0.00046 -0.00045 -0.00041 -0.00041 -0.00039 -0.00035 0.00008 0.00006 0.00004 0.00001 0.00007 -0.00013 0.00001 -0.00019 -0.00008 -0.00002 0.00004 0.00005 0.00003 0.00003 0.00007 -0.00006 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00017 -0.00010 0.00000 0.00004 -0.00017 0.00006 -0.00013 -0.00001 -0.00011 0.00003 -0.00005 0.00003 -0.00010 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00008 0.00000 -0.00012 0.00002 0.00000 0.00005 0.00003 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00036 0.00024 0.00023 0.00076 0.00076 0.00074 -0.00011 -0.00082 0.00002 -0.00069 -0.00003 -0.00073 -0.00002 -0.00002 -0.00013 -0.00100 -0.00119 -0.00042 -0.00038 -0.00036 0.00030 0.00034 0.00036 0.00034 0.00022 0.00024 0.00012 0.00025 0.00014 0.00022 0.00028 0.00021 0.00026 0.00032 0.00025 0.00021 0.00027 0.00020 -0.00013 -0.00008 -0.00001 0.00004 -0.00047 -0.00003 -0.00026 0.00017 -0.00009 -0.00002 0.00012 0.00011 0.00011 0.00001 0.00003 -0.00016 0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00011 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00012 0.00006 0.00002 0.00006 -0.00016 -0.00009 -0.00014 -0.00017 -0.00017 -0.00004 -0.00002 0.00005 -0.00013 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00008 0.00000 -0.00020 0.00011 -0.00005 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00005 0.00006 -0.00001 0.00133 0.00113 0.00119 0.00025 0.00042 0.00023 -0.00049 -0.00178 -0.00039 -0.00168 -0.00052 -0.00181 0.00046 0.00045 0.00025 -0.00105 -0.00120 0.00042 0.00050 0.00052 0.00176 0.00183 0.00185 0.00038 0.00031 0.00024 0.00016 0.00024 0.00016 -0.00023 -0.00016 -0.00019 -0.00020 -0.00013 -0.00016 -0.00019 -0.00013 -0.00015 -0.00005 -0.00002 0.00002 0.00005 -0.00040 -0.00017 -0.00025 -0.00002 3.58085 3.40765 3.39852 3.25741 3.39300 2.99574 3.20842 2.79573 2.64404 2.80772 1.93702 2.87026 2.08760 2.09004 2.87203 2.09154 2.08561 2.08070 2.07692 2.56277 2.07781 2.55610 2.07295 2.07048 2.07327 1.74426 2.08158 1.75753 1.93537 1.88411 2.03017 2.18046 2.07287 2.12539 2.04038 2.09874 1.97367 1.90141 1.85181 1.92323 1.93343 1.87655 1.88735 1.86153 1.93921 1.90169 1.95808 1.91305 1.93495 1.84356 1.83718 1.94576 1.95393 1.94241 2.15856 2.02665 2.09781 2.10467 2.04929 2.12920 2.12240 2.12030 2.04047 2.02551 2.11296 2.14468 -0.05515 -2.16479 1.87487 -2.21894 -0.00703 2.23571 2.82954 -0.51814 -1.63446 1.30104 0.55312 -2.79456 -2.15292 2.08725 0.00320 3.00160 -0.14677 1.23221 -0.91257 -2.92820 -1.69653 2.44187 0.42625 -2.09970 1.02265 0.03292 -3.12791 2.10731 -1.05352 1.20062 -3.03396 -0.84520 -3.06565 -1.01704 1.17171 -0.94405 1.10455 -2.98988 3.13661 0.00216 0.01500 -3.11945 3.11081 -0.02151 -0.02368 3.12719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.005038 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.126749e-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 1 2 3 4 4 4 4 5 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 11 15 15 5 6 7 8 10 13 9 16 12 17 18 11 19 20 21 22 14 23 15 24 25 26 1.8949 1.8033 1.7984 1.7237 1.7954 1.5853 1.6978 1.4795 1.3991 1.4858 1.025 1.5189 1.1047 1.106 1.5198 1.1068 1.1037 1.1011 1.0991 1.3562 1.0995 1.3526 1.097 1.0957 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 4 9 8 8 8 12 12 17 5 5 5 11 11 19 1 1 1 10 10 21 9 9 14 6 6 15 12 12 25 2 2 3 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 10 13 9 16 16 12 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 14 23 23 15 24 24 25 26 26 3 13 13 99.9316 119.2624 100.6979 110.8854 107.9608 116.3251 124.9392 118.7766 121.7859 116.9074 120.2502 113.0804 108.9501 106.0958 110.1938 110.7772 107.5182 108.1374 106.6559 111.1041 108.959 112.2017 109.6035 110.867 105.6241 105.2621 111.4828 111.9538 111.2927 123.676 116.1181 120.1968 120.5885 117.4166 121.9937 121.6058 121.4848 116.9082 116.0563 121.06 122.8818 -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 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 16 16 16 8 8 17 17 18 18 5 5 5 19 19 19 20 20 20 9 9 23 23 6 6 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 5 5 6 6 6 8 8 8 8 8 8 10 10 10 13 13 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 10 10 10 13 13 13 9 16 9 16 9 16 11 19 20 15 24 12 17 18 12 17 18 14 23 14 23 14 23 1 21 22 1 21 22 1 21 22 25 26 25 26 2 3 2 -3.2361 -124.0982 107.3536 -127.1506 -0.4269 128.0836 162.1487 -29.5857 -93.6249 74.6407 31.7212 -160.0132 -123.3796 119.5649 0.1686 172.0397 -8.3409 70.5761 -52.3153 -167.8031 -97.3048 139.8038 24.3161 -120.326 58.576 1.8725 -179.2256 120.7265 -60.3715 68.8035 -173.8238 -48.4158 -175.6375 -58.2648 67.1433 -54.0792 63.2935 -171.2985 179.7174 0.1248 0.8582 -178.7344 178.259 -1.2227 -1.3426 -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 0 283.4125609999999 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97364 1.01228 1.08144 0.92276 1.80258 1.80164 1.78443 0.22756 0.22764 0.22856 0.91884 0.90628 0.69338 0.96456 0.95550 0.55700 0.74383 1.22403 0.97441 1.01009 1.09428 0.91095 1.78607 1.80021 1.80250 0.22795 0.22729 0.22687 0.72009 0.89399 0.92550 0.56036 0.87557 0.91239 0.74383 1.22402 0.97445 1.00998 1.09570 0.90583 1.80387 1.79530 1.78952 0.22648 0.22765 0.22795 0.94620 0.83183 0.76062 0.92169 0.78065 0.64538 0.74219 1.22739 0.95304 1.02765 1.02547 0.16978 1.83048 1.83144 1.83324 0.16502 0.16484 0.16487 0.58098 0.58251 0.59368 0.30817 0.21391 0.16080 1.13230 0.85943 0.93057 0.94291 1.29229 1.03723 1.12902 0.49854 0.27197 0.38859 1.13229 0.85943 0.93200 0.93540 1.04496 1.25189 1.16685 0.27030 0.46361 0.44691 1.13252 0.85912 0.95737 1.00463 1.18954 1.14433 1.06969 0.46265 0.42347 0.35258 1.15933 0.83102 0.81756 0.83297 0.99475 1.07111 0.99811 0.28642 0.36342 0.29770 1.17433 0.81426 0.73086 0.67766 0.87361 0.80080 0.95681 0.14369 0.08090 0.24015 1.17440 0.81413 0.74811 0.59940 0.91001 0.85392 0.83146 0.09006 0.11044 0.15211 1.17435 0.81415 0.73502 0.76330 0.92677 0.95983 0.75411 0.17829 0.22884 0.06307 1.17445 0.81416 0.76268 0.41765 0.79480 0.87013 0.93162 0.16185 0.03154 0.07554 1.17436 0.81430 0.76486 0.34487 0.77651 0.86847 0.93191 -0.08882 0.19336 0.09812 1.17444 0.81424 0.76071 0.57269 0.78181 0.89520 0.94999 0.22938 0.16898 0.19862 1.17423 0.81416 0.75168 0.67143 0.87645 0.89045 0.87736 0.08475 0.18068 0.13067 0.47887 0.18176 0.50447 0.23567 0.50799 0.25193 0.50965 0.24307 0.50159 0.22159 0.50883 0.20740 0.49880 0.19270 0.51807 0.25571 0.50248 0.19969 0.51897 0.25788 0.51435 0.23990 1.3316 0.7380 -1.4910 2.1309 -115.9020 -107.1410 -127.1242 -1.9084 -3.4797 3.1461 0.8204 9.5814 -10.4018 -1.9084 -3.4797 3.1461 52.3676 24.6746 143.7140 3.7646 -2.4020 58.7517 8.3315 -11.4627 61.8740 12.2162 -3504.1191 -2191.3341 -1194.5769 -190.2969 -182.4795 -156.5075 267.2260 -169.5008 270.9765 -1012.0924 -778.2395 -626.8862 89.3589 -34.5857 -93.6266 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 0 283.4125609999999 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.846653 0.000000 5.530086 3.055285 0.000000 4.007404 5.492873 4.839029 0.000000 3.219078 6.438326 5.265692 1.723685 0.000000 4.081329 4.065238 3.056437 1.795439 2.694851 0.000000 5.568062 5.437588 5.651557 1.585273 2.855790 2.786769 0.000000 3.590919 6.628492 5.658055 1.697804 2.634410 2.825974 2.789763 0.000000 4.855615 6.998562 6.423922 2.783471 4.047024 3.740412 3.270395 1.485806 0.000000 2.819946 6.359142 4.672309 2.842737 1.479524 2.934954 4.057028 3.713665 5.173876 0.000000 1.894950 7.652518 5.565295 3.869150 2.428695 4.068491 5.237944 4.165829 5.632853 1.519755 0.000000 5.458671 6.226077 5.832614 3.398207 4.890396 3.656581 3.812486 2.506777 1.518859 5.793497 6.371252 0.000000 5.446498 2.756500 2.775789 2.756776 3.814945 1.399144 3.044826 3.938396 4.538576 4.021829 5.307081 4.145733 0.000000 6.690802 5.900099 6.165593 4.058170 5.720184 4.198685 3.987913 3.583469 2.535829 6.663759 7.437855 1.356163 4.251448 0.000000 6.043826 1.803262 1.798357 4.021813 4.856882 2.390261 4.383709 5.098767 5.684851 4.712987 5.927619 5.079615 1.352641 5.119660 0.000000 2.711041 7.174063 5.769859 2.346992 2.677718 3.209143 3.674494 1.025030 2.189248 3.497901 3.582757 3.130284 4.493108 4.361017 5.522080 0.000000 5.671468 7.211142 7.033136 2.971910 4.294866 4.200078 2.914872 2.119925 1.104715 5.594424 6.191520 2.164657 4.812786 2.654011 6.056626 2.977100 0.000000 4.908654 8.016335 7.216541 3.664494 4.644433 4.640199 4.266350 2.083759 1.106001 5.727221 5.917925 2.173012 5.551889 3.260079 6.647337 2.351386 1.783027 0.000000 3.801541 6.574668 5.125887 3.514224 2.086319 3.635428 4.415940 4.619814 6.053615 1.106805 2.151199 6.701273 4.471266 7.465272 5.090005 4.502056 6.339416 6.657272 0.000000 2.979561 5.478616 3.579460 2.889622 2.140775 2.295112 4.145529 3.819972 5.187627 1.103652 2.189813 5.515783 3.301774 6.321996 3.786693 3.665810 5.707647 5.825747 1.806303 0.000000 2.434554 7.957964 5.640739 4.813109 3.401816 4.721686 6.166768 5.181432 6.636534 2.178905 1.101064 7.262506 5.860350 8.318613 6.270604 4.572469 7.238860 6.919006 2.495474 2.574597 0.000000 2.428006 8.500224 6.592454 4.197634 2.613686 4.793214 5.434409 4.368498 5.802914 2.183228 1.099055 6.759330 6.044194 7.846094 6.802003 3.774391 6.251816 5.982558 2.559506 3.107098 1.816353 0.000000 5.082954 6.235539 5.425084 3.814241 5.128257 3.687483 4.546314 2.849563 2.232992 5.794048 6.226719 1.099526 4.271036 2.132635 4.991486 3.163477 3.127496 2.602251 6.781952 5.393557 7.018676 6.726644 0.000000 6.182248 2.929491 3.798063 2.838539 4.110365 2.138768 2.523225 4.097051 4.485369 4.608673 5.964616 4.139421 1.096955 3.976820 2.145983 4.841642 4.510145 5.570832 4.956366 4.079923 6.615719 6.568082 4.522028 0.000000 7.303165 5.646405 6.082887 4.858175 6.516844 4.638392 4.815541 4.487234 3.537570 7.316153 8.114007 2.144076 4.473542 1.095655 5.086003 5.187104 3.747688 4.187794 8.119381 6.834334 8.917770 8.623546 2.483496 4.260027 0.000000 7.265427 6.187951 6.805154 4.172970 5.858478 4.610636 3.699289 3.877075 2.790751 6.953325 7.820843 2.144072 4.560058 1.097132 5.549917 4.782257 2.446795 3.560906 7.653051 6.722780 8.756951 8.129149 3.117307 4.033746 1.868740 0.000000 0.3903293 0.2472830 0.1885921 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 39125 LenC2= 7036 LenP2D= 21076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.36D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2273.58733763936 -2273.44240340936 0.144934230004 -2273.86264995304 -0.420246543678 -2273.90872263206 -0.046072679025 -2274.02794068627 -0.119218054208 -2274.03775005169 -0.009809365423 -2274.04067529988 -0.002925248182 -2274.04093488695 -0.000259587070 -2274.04095992316 -0.000025036216 -2274.04103775355 -0.000077830383 -2274.04103617100 0.000001582541 -2274.04103894158 -0.000002770571 -2274.04103899153 -0.000000049954 -2274.04103911697 -0.000000125443 -2274.04103912419 -0.000000007223 -2274.04103912461 -0.000000000420 -2274.04103912465 -0.000000000039 -2274.04103912470 -0.000000000042 -2274.04103912 18 2.268061574129e+03 -8.571383181581e+03 2.435440888772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23903084e-01 2.90367806e-01 -5.86587669e-01 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 17 17 17 15 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011579048 -0.006605217 -0.037720433 -0.048020734 -0.023630109 0.015508679 0.006283876 0.032727504 -0.043702068 0.035118714 0.047548413 -0.089691849 -0.007362110 0.019685417 0.018003562 0.000466648 -0.008295635 -0.015822416 0.000502637 -0.071620076 0.104973645 0.006522973 -0.007526826 -0.006045561 0.023122832 0.000328397 0.007605326 -0.017955121 0.021847766 0.007335689 0.004211681 0.018716437 0.027484434 0.012780674 0.016484989 -0.006498428 -0.011789138 -0.004445909 -0.005017876 -0.011741961 -0.021688571 0.011842399 0.019095099 -0.012876548 0.024957141 -0.003040919 0.004230055 0.010270011 -0.006126479 0.001979954 -0.008528037 -0.006615036 0.001272310 0.001751533 0.003739575 -0.000296177 -0.007869753 0.004586540 0.003109340 0.001875699 -0.001080761 -0.003771852 -0.001527149 -0.008157448 -0.001059174 -0.003319838 -0.002144516 -0.002976061 -0.006395514 -0.002684935 -0.001129520 0.001207575 -0.004111498 -0.007021028 -0.008700057 0.002820362 0.005012122 0.008023287 0.104973645 0.023362518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2274.09467970444 -2274.09473277288 -0.000053068437 -2274.09473192037 0.000000852510 -2274.09491780833 -0.000185887963 -2274.09491559635 0.000002211984 -2274.09491872370 -0.000003127355 -2274.09491885794 -0.000000134235 -2274.09491888606 -0.000000028120 -2274.09491888694 -0.000000000879 -2274.09491888703 -0.000000000087 -2274.09491888706 -0.000000000035 -2274.09491888708 -0.000000000023 -2274.09491889 12 2.266563066052e+03 -8.435550289780e+03 2.368807281309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724021 -100.722952 -100.710869 -76.528951 -18.819901 -18.811504 -18.762794 -14.034902 -10.006097 -9.988341 -9.983770 -9.981411 -9.956897 -9.918299 -9.907031 -9.202712 -9.201609 -9.189480 -7.029195 -7.027946 -7.015074 -7.014420 -7.014049 -7.013322 -7.013100 -7.001977 -7.001286 -6.497963 -4.714765 -4.714427 -4.713066 -0.996838 -0.960666 -0.905136 -0.848896 -0.831950 -0.792768 -0.767163 -0.723250 -0.701473 -0.684172 -0.639193 -0.596177 -0.567167 -0.520156 -0.516958 -0.505053 -0.501304 -0.456697 -0.452242 -0.443076 -0.429504 -0.412518 -0.409723 -0.406732 -0.397683 -0.384121 -0.376533 -0.364472 -0.348950 -0.333788 -0.330037 -0.322999 -0.309009 -0.298441 -0.286563 -0.284149 -0.281021 -0.278029 -0.272757 -0.265586 -0.258977 -0.248310 -0.234429 -0.207945 -0.074009 -0.054295 -0.050104 -0.042049 -0.033636 -0.018199 0.006618 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22.562670 22.564229 22.628905 22.665533 31.439365 41.434388 41.481099 41.517942 166.587959 217.516063 217.546122 217.719218 137.016950 137.016960 137.017150 106.133540 29.117014 29.117601 29.118554 22.046820 15.957900 15.959368 15.958063 15.957596 15.959298 15.957075 15.957086 21.398420 21.398470 21.398394 20.478548 20.478701 20.480032 20.498005 20.498836 20.498342 20.498465 20.496908 20.498019 15.609581 14.675083 14.675979 14.675706 2.489180 2.643446 2.725632 2.048219 2.503312 2.417056 3.156962 1.698126 2.105457 2.230561 1.780040 1.872508 1.979894 1.532352 1.751503 1.559050 1.611526 1.381081 1.312523 1.809274 1.270878 1.941275 1.414849 1.527424 1.493454 2.195580 1.636390 1.939301 1.314427 1.873656 1.792805 1.736404 2.219810 2.351661 2.440866 2.293885 2.202272 2.454751 2.320365 2.271936 2.240303 1.441985 1.658200 2.092894 3.298033 2.608618 2.850614 1.516372 1.875177 2.664045 2.704155 2.263775 2.118060 1.854947 1.549580 1.571070 1.452846 1.190795 1.376399 1.269752 1.636912 1.213694 1.438481 1.449507 1.384389 1.454974 1.538360 1.467046 0.753965 1.371762 1.397454 1.465086 1.470163 1.564759 1.592174 1.812400 1.692919 1.502025 1.700648 1.964593 1.992539 1.496035 2.262763 1.995985 1.894003 1.632530 2.170611 1.982917 2.102648 2.393817 2.362956 2.521746 2.436510 2.287183 2.559831 2.354934 2.886333 2.891886 3.240723 2.615711 2.450647 3.228007 2.878389 2.761495 3.022300 3.027407 2.990566 2.939598 2.780286 2.981422 3.070837 2.726546 2.827993 2.822452 2.673431 2.709470 2.911563 2.914735 2.950871 2.955231 3.072535 2.971321 3.042046 3.085320 2.955134 2.928332 3.784723 3.023498 2.760592 2.877349 2.801201 3.021398 3.401457 2.661623 2.992137 3.133007 2.787846 3.036849 3.149628 4.946239 5.029656 5.285682 11.474386 11.482156 11.513907 16.514664 16.524964 16.517771 16.586710 16.527205 16.527162 16.557328 16.589835 16.520345 25.404780 34.761168 34.781459 34.865204 57.391618 57.397796 57.407284 57.391960 57.380579 57.401870 57.395624 80.074023 105.850369 105.848323 105.843821 431.453914 561.716919 561.762715 561.953206 2.266563066052D+03 PT5692.500S 2017-11-17T13:02:04.000+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 25 26 Cl Cl Cl P O O O N C C C C C C C H H H H H H H H H H H -0.025959 0.083625 0.089039 1.424559 -0.482850 -0.503643 -0.595898 -0.652395 -0.493047 -0.284053 -0.597735 -0.034438 0.122055 -0.546055 -0.451862 0.339376 0.259861 0.240086 0.247283 0.276816 0.283776 0.308504 0.226227 0.297826 0.223151 0.245750 0.00000 -18.81150 -18.76279 -14.03490 -10.00610 -9.98834 -9.98377 -9.98141 -9.95690 -9.91830 -9.90703 -9.20271 -9.20161 -9.18948 -7.02920 -7.02795 -7.01507 -7.01442 -7.01405 -7.01332 -7.01310 -7.00198 -7.00129 -6.49796 -4.71477 -4.71443 -4.71307 -0.99684 -0.96067 -0.90514 -0.84890 -0.83195 -0.79277 -0.76716 -0.72325 -0.70147 -0.68417 -0.63919 -0.59618 -0.56717 -0.52016 -0.51696 -0.50505 -0.50130 -0.45670 -0.45224 -0.44308 -0.42950 -0.41252 -0.40972 -0.40673 -0.39768 -0.38412 -0.37653 -0.36447 -0.34895 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5.90023 5.90093 5.93827 6.23168 8.64384 8.66686 8.81693 22.27804 22.37155 22.42635 22.56267 22.56423 22.62891 22.66553 31.43936 41.43439 41.48110 41.51794 166.58796 217.51606 217.54612 217.71922 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72402 -100.72295 -100.71087 -76.52895 -18.81990 -18.81150 -18.76279 -14.03490 -10.00610 -9.98834 -9.98377 -9.98141 -9.95690 -9.91830 -9.90703 -9.20271 -9.20161 -9.18948 -7.02920 -7.02795 -7.01507 -7.01442 -7.01405 -7.01332 -7.01310 -7.00198 -7.00129 -6.49796 -4.71477 -4.71443 -4.71307 -0.99684 -0.96067 -0.90514 -0.84890 -0.83195 -0.79277 -0.76716 -0.72325 -0.70147 -0.68417 -0.63919 -0.59618 -0.56717 -0.52016 -0.51696 -0.50505 -0.50130 -0.45670 -0.45224 -0.44308 -0.42950 -0.41252 -0.40972 -0.40673 -0.39768 -0.38412 -0.37653 -0.36447 -0.34895 -0.33379 -0.33004 -0.32300 -0.30901 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0.00397 -0.06205 -0.00081 -0.05675 0.01496 0.02260 0.06452 -0.01590 -0.00664 0.00723 -0.00811 -0.00562 0.00393 0.00589 -0.00135 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97395 1.01233 1.08241 0.92737 1.79761 1.79663 1.79312 0.22817 0.22803 0.22849 0.85292 0.84216 0.79606 0.88462 0.86048 0.79592 0.74385 1.22399 0.97473 1.01054 1.09561 0.91865 1.78990 1.79511 1.80199 0.22823 0.22809 0.22726 0.76096 0.82433 0.91485 0.70475 0.80738 0.92607 0.74385 1.22400 0.97472 1.01051 1.09590 0.91554 1.80325 1.79664 1.78713 0.22707 0.22800 0.22858 0.93219 0.84328 0.72420 0.94649 0.84122 0.65412 0.74224 1.22734 0.95386 1.02728 1.03844 0.21436 1.82960 1.82854 1.83091 0.16552 0.16556 0.16498 0.55816 0.54507 0.57300 0.27243 0.23418 0.20325 1.13239 0.85943 0.93496 0.94861 1.21711 0.97874 1.21614 0.46141 0.29750 0.46690 1.13240 0.85938 0.93999 0.93808 1.04203 1.19958 1.16948 0.30770 0.44049 0.46829 1.13273 0.85901 0.96815 1.01443 1.19987 1.10705 1.00355 0.48728 0.44768 0.37833 1.15917 0.83128 0.80658 0.79572 0.99654 0.98557 1.12266 0.29868 0.26285 0.45250 1.17434 0.81427 0.73578 0.66196 0.90074 0.77389 0.95739 0.14759 0.08782 0.18471 1.17443 0.81421 0.75008 0.59948 0.86420 0.84071 0.87618 0.08687 0.09273 0.12704 1.17447 0.81412 0.73993 0.75342 0.88850 0.86719 0.83129 0.17333 0.13531 0.15134 1.17451 0.81420 0.76468 0.43376 0.78642 0.86937 0.91367 0.15276 0.02267 0.08479 1.17442 0.81437 0.76951 0.33532 0.79504 0.82268 0.93650 -0.08374 0.15928 0.09473 1.17448 0.81431 0.76028 0.57915 0.78452 0.88359 0.93235 0.24842 0.15033 0.21177 1.17445 0.81418 0.73311 0.76221 0.85766 0.84333 0.82504 0.12017 0.17111 0.10669 0.47840 0.15750 0.50996 0.23657 0.51022 0.25539 0.50969 0.25351 0.50401 0.22046 0.50678 0.22797 0.50682 0.20617 0.51317 0.25866 0.49903 0.20447 0.51198 0.26428 0.51098 0.26253 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 Cl Cl Cl P O O O N C C C C C C C H H H H H H H H H H H -0.068141 0.023694 0.023344 1.425285 -0.513201 -0.497423 -0.598079 -0.711533 -0.438499 -0.225936 -0.528888 -0.016837 0.181896 -0.539198 -0.407934 0.364101 0.253465 0.234393 0.236799 0.275527 0.265249 0.287012 0.228164 0.296508 0.223739 0.226493 0.00000 8.24316127e-01 8.84653078e-01 -4.68525977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0952 2.2486 -1.1909 3.2961 -117.5126 -99.5671 -128.8838 -5.7173 -4.2225 0.6560 -2.1914 15.7540 -13.5626 -5.7173 -4.2225 0.6560 49.2067 91.9845 143.9802 -2.4843 8.6763 62.7186 -1.8100 6.6180 55.4820 7.9959 -3523.9875 -2615.9357 -1275.0518 -402.5101 -253.5900 -338.1032 127.7432 -222.4467 181.7240 -1118.1943 -809.0338 -707.6054 42.7923 -43.0895 -163.1756 0 -2274.0949189 5.281E-9 1.644E-5 -1.6292741,11.7127396,-10.0834655,-4.2506921,-3.1393266,0.4877003 C01[X(C7H11Cl3N1O3P1)] 0.8243161 0.8846531 -0.468526 @ -0.000021030 0.000013020 0.000014335 0.000001280 -0.000009356 -0.000010488 -0.000008858 0.000003097 -0.000012788 0.000000119 -0.000000646 -0.000035220 -0.000010864 0.000053639 -0.000016561 0.000013228 -0.000016448 -0.000029683 -0.000012687 -0.000027145 0.000046005 0.000009043 0.000012859 0.000001058 -0.000011223 0.000020703 0.000005445 -0.000004742 -0.000052902 0.000060658 0.000008483 0.000005707 -0.000024275 0.000001337 -0.000007077 -0.000007494 0.000001591 0.000002325 -0.000002646 0.000007334 0.000002079 -0.000002308 0.000022059 -0.000009182 0.000029309 -0.000008104 -0.000007502 -0.000007186 0.000004042 0.000001270 -0.000000573 0.000004772 0.000003343 -0.000003922 -0.000002279 -0.000001383 0.000007323 -0.000004158 0.000001647 -0.000009027 -0.000008673 0.000000488 0.000009916 -0.000008032 0.000004142 0.000011143 0.000005194 0.000004840 -0.000002953 0.000003323 -0.000007734 -0.000002053 0.000011887 0.000006367 -0.000007583 0.000006958 0.000003849 -0.000010432 283.4125609999999 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213166 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H11Cl3NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.4125609999999 0 1 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22107.inp" -scrdir="/scratch/" chk=000213166-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 000213166 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 35 35 35 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000082 0.089935 0.032601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.177304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.0850061419 204 452 204 75 75 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 26 26 26 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 0 283.4125609999999 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.846653 0.000000 5.530085 3.055285 0.000000 4.007403 5.492873 4.839030 0.000000 3.219078 6.438327 5.265693 1.723685 0.000000 4.081328 4.065238 3.056437 1.795439 2.694851 0.000000 5.568062 5.437588 5.651557 1.585274 2.855790 2.786769 0.000000 3.590920 6.628492 5.658056 1.697804 2.634410 2.825974 2.789763 0.000000 4.855616 6.998562 6.423923 2.783471 4.047024 3.740412 3.270394 1.485806 0.000000 2.819946 6.359142 4.672309 2.842736 1.479524 2.934954 4.057028 3.713665 5.173876 0.000000 1.894950 7.652518 5.565296 3.869149 2.428695 4.068491 5.237943 4.165829 5.632854 1.519755 0.000000 5.458671 6.226077 5.832615 3.398207 4.890396 3.656581 3.812486 2.506777 1.518859 5.793497 6.371252 0.000000 5.446498 2.756500 2.775790 2.756776 3.814945 1.399143 3.044826 3.938396 4.538576 4.021829 5.307081 4.145733 0.000000 6.690802 5.900098 6.165593 4.058170 5.720184 4.198684 3.987912 3.583468 2.535828 6.663759 7.437855 1.356162 4.251447 0.000000 6.043826 1.803262 1.798357 4.021814 4.856883 2.390261 4.383709 5.098767 5.684851 4.712987 5.927619 5.079615 1.352641 5.119660 0.000000 2.711042 7.174063 5.769860 2.346991 2.677718 3.209143 3.674494 1.025030 2.189249 3.497900 3.582757 3.130284 4.493108 4.361017 5.522080 0.000000 5.671468 7.211142 7.033136 2.971910 4.294866 4.200078 2.914871 2.119925 1.104715 5.594424 6.191520 2.164658 4.812785 2.654010 6.056626 2.977100 0.000000 4.908655 8.016335 7.216541 3.664494 4.644433 4.640199 4.266349 2.083759 1.106001 5.727221 5.917925 2.173011 5.551888 3.260078 6.647337 2.351386 1.783028 0.000000 3.801541 6.574669 5.125888 3.514225 2.086319 3.635429 4.415940 4.619815 6.053616 1.106806 2.151199 6.701274 4.471267 7.465272 5.090006 4.502056 6.339416 6.657272 0.000000 2.979561 5.478616 3.579460 2.889621 2.140775 2.295112 4.145529 3.819972 5.187627 1.103652 2.189813 5.515783 3.301774 6.321995 3.786693 3.665810 5.707646 5.825747 1.806304 0.000000 2.434553 7.957964 5.640740 4.813109 3.401817 4.721686 6.166768 5.181433 6.636534 2.178906 1.101064 7.262507 5.860350 8.318613 6.270604 4.572469 7.238860 6.919006 2.495474 2.574598 0.000000 2.428007 8.500224 6.592454 4.197634 2.613686 4.793214 5.434409 4.368498 5.802914 2.183228 1.099055 6.759330 6.044193 7.846093 6.802003 3.774391 6.251816 5.982558 2.559505 3.107098 1.816353 0.000000 5.082954 6.235539 5.425085 3.814242 5.128257 3.687483 4.546314 2.849563 2.232993 5.794048 6.226720 1.099526 4.271036 2.132635 4.991487 3.163478 3.127496 2.602251 6.781953 5.393558 7.018677 6.726644 0.000000 6.182248 2.929492 3.798063 2.838539 4.110364 2.138767 2.523225 4.097051 4.485369 4.608672 5.964615 4.139421 1.096954 3.976820 2.145983 4.841642 4.510144 5.570832 4.956366 4.079923 6.615719 6.568081 4.522027 0.000000 7.303165 5.646405 6.082887 4.858175 6.516844 4.638392 4.815540 4.487234 3.537570 7.316152 8.114006 2.144076 4.473541 1.095655 5.086003 5.187104 3.747687 4.187794 8.119381 6.834334 8.917770 8.623545 2.483495 4.260026 0.000000 7.265427 6.187951 6.805154 4.172970 5.858477 4.610636 3.699288 3.877074 2.790750 6.953324 7.820842 2.144071 4.560057 1.097131 5.549917 4.782257 2.446794 3.560905 7.653051 6.722779 8.756951 8.129148 3.117307 4.033746 1.868739 0.000000 C7H11Cl3NO3P 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 0 283.4125609999999 AuxInfo=1/0/N:14,12,11,9,10,13,15,1,2,3,8,7,5,6,4/E:(9,10)/CRV:1.3,2.3,6.3,7.3,12.1,15.4/rA:26ClClClP4OOO1NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s1s10;s9;s6;s12;s2s3s13;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3903293 0.2472830 0.1885921 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= 8256 NPrTT= 39125 LenC2= 7036 LenP2D= 21076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.36D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2273.63987888094 -2272.78735984715 0.852519033795 -2273.63020483563 -0.842844988478 -2274.02838823056 -0.398183394931 -2274.03950029026 -0.011112059698 -2274.08693593233 -0.047435642075 -2274.09383977624 -0.006903843908 -2274.09456106670 -0.000721290459 -2274.09469826532 -0.000137198619 -2274.09473243590 -0.000034170581 -2274.09474772559 -0.000015289687 -2274.09474978825 -0.000002062661 -2274.09489019949 -0.000140411245 -2274.09489113027 -0.000000930781 -2274.09489065526 0.000000475011 -2274.09489142294 -0.000000767677 -2274.09489143665 -0.000000013711 -2274.09489143944 -0.000000002790 -2274.09489143965 -0.000000000209 -2274.09489143971 -0.000000000059 -2274.09489143977 -0.000000000065 -2274.09489144 21 2.266563232184e+03 -8.435550195562e+03 2.368807065796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939927. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.19D-14 1.23D-09 XBig12= 2.44D+02 6.37D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.19D-14 1.23D-09 XBig12= 6.87D+01 1.52D+00. 78 vectors produced by pass 2 Test12= 1.19D-14 1.23D-09 XBig12= 4.65D-01 1.23D-01. 78 vectors produced by pass 3 Test12= 1.19D-14 1.23D-09 XBig12= 7.78D-04 3.41D-03. 59 vectors produced by pass 4 Test12= 1.19D-14 1.23D-09 XBig12= 3.03D-07 7.57D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.23D-09 XBig12= 2.04D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.23D-09 XBig12= 3.68D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.236 6.722 147.592 3.405 7.659 115.048 280.108 18.797 241.328 18.626 39.275 215.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.400S 2017-11-17T13:08:49.000+01:00 -100.72401 -100.72296 -100.71089 -76.52894 -18.81990 -18.81151 -18.76276 -14.03490 -10.00609 -9.98834 -9.98378 -9.98141 -9.95690 -9.91831 -9.90704 -9.20270 -9.20162 -9.18949 -7.02919 -7.02795 -7.01509 -7.01441 -7.01404 -7.01333 -7.01311 -7.00199 -7.00130 -6.49796 -4.71476 -4.71442 -4.71306 -0.99684 -0.96067 -0.90513 -0.84890 -0.83195 -0.79277 -0.76716 -0.72325 -0.70148 -0.68417 -0.63920 -0.59618 -0.56717 -0.52016 -0.51696 -0.50506 -0.50131 -0.45669 -0.45224 -0.44308 -0.42950 -0.41252 -0.40972 -0.40673 -0.39769 -0.38412 -0.37654 -0.36447 -0.34896 -0.33379 -0.33004 -0.32300 -0.30901 -0.29844 -0.28656 -0.28416 -0.28103 -0.27803 -0.27276 -0.26558 -0.25896 -0.24831 -0.23443 -0.20794 -0.07401 -0.05429 -0.05010 -0.04206 -0.03364 -0.01819 0.00664 0.02482 0.05671 0.07658 0.08486 0.09131 0.10179 0.10986 0.11473 0.11996 0.13423 0.14115 0.14708 0.15807 0.16497 0.17450 0.18397 0.19196 0.21534 0.22869 0.25182 0.25826 0.26258 0.26730 0.27694 0.28792 0.29114 0.29753 0.30499 0.31161 0.33203 0.33449 0.34566 0.35685 0.35769 0.36183 0.38193 0.40508 0.42270 0.44856 0.46207 0.48567 0.49392 0.50293 0.52244 0.54161 0.56148 0.57815 0.58664 0.60618 0.62516 0.64141 0.65367 0.67326 0.67930 0.69116 0.69257 0.71426 0.71738 0.72413 0.72907 0.75962 0.76962 0.77402 0.80336 0.81261 0.82474 0.83546 0.87281 0.89576 0.92054 0.93020 0.96696 0.97384 1.00142 1.01727 1.04293 1.05608 1.07366 1.07792 1.09384 1.11769 1.13031 1.17032 1.17261 1.19900 1.22674 1.30207 1.38015 1.49789 1.61864 1.71621 4.62398 4.69154 4.72735 5.84885 5.86558 5.86737 5.87092 5.88287 5.89421 5.90023 5.90093 5.93821 6.23170 8.64383 8.66686 8.81693 22.27803 22.37154 22.42636 22.56266 22.56423 22.62890 22.66552 31.43937 41.43439 41.48111 41.51795 166.58797 217.51605 217.54612 217.71922 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 Cl Cl Cl P O O O N C C C C C C C H H H H H H H H H H H -0.068240 0.023700 0.023360 1.426095 -0.513294 -0.497398 -0.598275 -0.711741 -0.438533 -0.225717 -0.528906 -0.017054 0.181368 -0.539113 -0.407935 0.364143 0.253475 0.234419 0.236773 0.275474 0.265243 0.287014 0.228281 0.296653 0.223742 0.226467 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 Cl Cl Cl P O O O N C C C C C C C -0.068240 0.023700 0.023360 1.426095 -0.513294 -0.497398 -0.598275 -0.347598 0.049361 0.286530 0.023350 0.211227 0.478021 -0.088904 -0.407935 0.00000 -1.14716260e+00 -4.53514611e-01 -3.99519138e-01 1.67235673e+02 6.72213618e+00 1.47591567e+02 3.40520122e+00 7.65885039e+00 1.15047500e+02 -14.6370 -9.0675 -0.0021 0.0005 0.0021 9.0981 11.9285 19.1333 22.6760 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 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 3.7175 18.8383 22.3624 26.6760 46.4371 52.2189 64.3156 87.7614 112.8034 143.9401 155.8800 167.0628 188.9556 225.4629 239.4797 267.9482 294.9976 312.2415 330.3982 367.1092 388.5885 415.3361 419.0177 429.4021 474.1369 492.7251 579.2086 596.5145 637.5392 651.5436 658.3546 792.2342 842.0345 864.0526 876.6116 905.8632 940.3049 947.8407 966.3668 992.2353 1002.2758 1051.3791 1069.7983 1080.6521 1099.4417 1141.5452 1170.7779 1218.9798 1248.5429 1282.2018 1287.1172 1296.2621 1333.9507 1360.4627 1392.6313 1427.2567 1427.8026 1456.3963 1456.8483 1656.0231 1658.9358 3004.0985 3004.8616 3063.3617 3066.4639 3085.5332 3090.4502 3112.5442 3140.7058 3153.1588 3201.5680 3509.5885 7.0825 9.2399 11.8791 5.6859 4.7739 5.7898 3.6375 4.2847 5.2520 5.1685 8.9018 9.8559 5.0608 4.5122 5.3177 6.9617 7.4226 4.3444 4.3950 2.4945 7.8881 3.7668 3.9635 2.1844 3.7473 1.5386 6.9065 5.4377 5.0770 2.2691 4.4697 4.4335 1.3272 2.1754 10.9355 1.5279 2.4941 1.9472 1.3471 1.9875 1.1956 5.8341 2.4417 8.8720 6.7853 2.0310 1.2348 1.1591 1.1938 1.1487 1.2455 1.1820 1.2009 1.2436 1.2165 1.1747 1.1032 1.0760 1.0829 4.6156 8.5458 1.0596 1.0599 1.0592 1.1029 1.1033 1.0605 1.0956 1.0930 1.1101 1.1148 1.0780 0.0001 0.0019 0.0035 0.0024 0.0061 0.0093 0.0089 0.0194 0.0394 0.0631 0.1274 0.1621 0.1065 0.1351 0.1797 0.2945 0.3806 0.2496 0.2827 0.1981 0.7018 0.3828 0.4100 0.2373 0.4963 0.2201 1.3651 1.1400 1.2158 0.5675 1.1414 1.6395 0.5544 0.9569 4.9511 0.7387 1.2993 1.0307 0.7412 1.1529 0.7076 3.7996 1.6465 6.1044 4.8324 1.5593 0.9972 1.0148 1.0965 1.1127 1.2157 1.1702 1.2590 1.3562 1.3900 1.4099 1.3251 1.3447 1.3542 7.4577 13.8568 5.6341 5.6384 5.8565 6.1102 6.1886 5.9678 6.2534 6.3519 6.5027 6.7326 7.8229 0.9431 0.3668 0.5036 0.5225 2.1729 4.9944 1.6844 1.5832 2.5481 1.4500 1.7392 1.8402 1.8967 1.0185 1.1874 19.2354 13.5598 5.5307 3.7397 9.5734 9.6396 10.4093 29.0402 10.4756 25.0802 131.6846 20.8613 36.5530 73.4950 49.5078 200.5345 55.5902 21.7522 87.0403 175.6517 7.3671 75.7798 60.1844 73.2117 95.0509 31.5134 129.8250 78.2868 372.1019 113.2251 12.7751 0.4849 1.1278 25.6820 17.9607 0.6812 15.5468 3.8142 4.6719 58.5191 11.6324 13.9843 5.3563 23.9637 3.3986 24.8319 38.1453 24.2329 19.8581 5.1241 2.1866 8.7120 9.1394 38.6026 5.0403 17.8740 117.0291 17 17 17 15 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.16 -0.13 -0.03 -0.04 0.10 -0.13 -0.04 0.03 -0.06 -0.05 0.00 0.01 -0.17 0.09 -0.03 -0.07 -0.13 0.13 -0.04 0.00 0.01 0.05 0.04 -0.05 0.12 0.04 -0.02 -0.16 0.04 0.18 -0.08 0.00 0.06 0.18 0.00 0.06 -0.06 -0.05 0.03 0.20 -0.05 0.15 -0.04 0.02 -0.04 0.07 0.06 -0.09 0.09 0.03 -0.01 0.17 0.07 -0.07 -0.31 0.14 0.26 -0.08 -0.06 0.32 -0.07 -0.02 0.16 -0.14 0.06 -0.07 0.21 0.03 0.04 -0.06 -0.05 0.04 0.24 -0.08 0.20 0.16 -0.08 0.16 -0.22 0.07 0.05 0.02 0.10 0.08 0.12 0.19 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