Gaussian 09 GINC-KIMIK2133 CBGUSER 000073934 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0570064 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30210.inp" -scrdir="/scratch/" chk=000073934.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073934 1 2 3 4 5 6 7 8 9 10 11 19 19 14 12 12 12 12 12 1 1 1 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 4 5 5 6 6 7 8 7 8 5 6 9 7 10 8 11 1.3419 1.3422 1.3519 1.3518 1.3905 1.3904 1.0858 1.3854 1.084 1.3856 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 7 4 4 8 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 6 9 9 7 10 10 8 11 11 3 5 5 3 6 6 116.3657 119.7354 120.1352 120.1294 117.9108 120.982 121.1071 117.899 120.9958 121.1052 117.419 118.5401 124.0409 117.4043 118.5475 124.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 9 9 5 5 9 9 4 4 10 10 4 4 11 11 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 1 5 2 6 7 10 7 10 8 11 8 11 1 3 1 3 2 3 2 3 179.9232 -0.0042 -179.9954 -0.0198 0.001 -179.9742 179.9874 0.0122 -0.0225 179.9995 179.9911 0.0131 -179.9134 0.0132 0.0618 179.9884 -179.9914 0.0332 -0.0135 -179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1437 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.09D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02215 0.02230 0.02244 0.02251 0.02275 0.02293 0.02298 0.02316 0.15987 0.16000 0.16000 0.21656 0.23008 0.23591 0.25000 0.25022 0.34357 0.35328 0.35522 0.36020 0.43785 0.45725 0.47439 0.49979 0.53982 0.54281 0.56751 RFO step: Lambda=-6.13181678D-07. 1 2 0.00041717 0.00000013 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.64114 2.64117 2.52923 2.52921 2.67362 2.67361 2.06715 2.66199 2.06259 2.66199 2.06259 2.03371 2.09599 2.09359 2.09361 2.03140 2.14288 2.10890 2.03139 2.14289 2.10890 2.02387 2.07237 2.18694 2.02388 2.07235 2.18696 -3.14137 -0.00004 -3.14141 -0.00004 -0.00003 3.14155 3.14156 -0.00005 -0.00004 3.14153 3.14156 -0.00005 3.14139 0.00007 -0.00019 -3.14151 3.14144 0.00008 -0.00013 -3.14149 0.00005 0.00005 -0.00005 -0.00005 -0.00015 -0.00015 -0.00009 -0.00032 -0.00004 -0.00032 -0.00004 -0.00005 -0.00009 0.00004 0.00004 0.00008 -0.00010 0.00002 0.00008 -0.00010 0.00002 0.00013 -0.00011 -0.00001 0.00012 -0.00011 -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 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00055 0.00055 -0.00020 -0.00020 -0.00010 -0.00010 -0.00002 -0.00014 -0.00013 -0.00014 -0.00013 -0.00009 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00004 -0.00007 0.00004 0.00004 0.00018 -0.00029 0.00011 0.00018 -0.00028 0.00010 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00031 -0.00032 0.00007 0.00008 -0.00019 -0.00019 -0.00022 -0.00050 0.00001 -0.00050 0.00001 -0.00009 -0.00048 0.00024 0.00024 0.00041 -0.00060 0.00019 0.00042 -0.00060 0.00019 0.00032 -0.00020 -0.00012 0.00032 -0.00018 -0.00013 -0.00044 0.00015 -0.00039 0.00013 0.00010 0.00009 0.00012 0.00011 0.00013 0.00012 0.00011 0.00010 0.00034 -0.00026 0.00035 -0.00025 0.00027 -0.00026 0.00028 -0.00025 0.00024 0.00023 -0.00013 -0.00012 -0.00029 -0.00029 -0.00024 -0.00064 -0.00011 -0.00064 -0.00012 -0.00018 -0.00046 0.00023 0.00022 0.00034 -0.00056 0.00023 0.00034 -0.00057 0.00023 0.00050 -0.00048 -0.00002 0.00049 -0.00047 -0.00003 -0.00042 0.00014 -0.00037 0.00012 0.00010 0.00010 0.00011 0.00011 0.00012 0.00012 0.00010 0.00010 0.00033 -0.00024 0.00034 -0.00024 0.00026 -0.00024 0.00026 -0.00024 2.64138 2.64139 2.52910 2.52909 2.67332 2.67332 2.06690 2.66135 2.06248 2.66135 2.06248 2.03353 2.09553 2.09382 2.09383 2.03173 2.14232 2.10913 2.03173 2.14233 2.10913 2.02437 2.07189 2.18692 2.02438 2.07188 2.18693 3.14140 0.00010 3.14141 0.00008 0.00007 -3.14154 -3.14152 0.00006 0.00008 -3.14154 -3.14152 0.00005 -3.14146 -0.00017 0.00014 3.14144 -3.14148 -0.00017 0.00013 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000089 0.001175 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.318248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 4 5 5 6 6 7 8 7 8 5 6 9 7 10 8 11 1.3976 1.3976 1.3384 1.3384 1.4148 1.4148 1.0939 1.4087 1.0915 1.4087 1.0915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 7 5 5 6 4 4 7 4 4 8 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 6 9 9 7 10 10 8 11 11 3 5 5 3 6 6 116.5228 120.0912 119.9539 119.9549 116.3904 122.7783 120.8313 116.3899 122.7788 120.8313 115.9593 118.7383 125.3024 115.9599 118.7368 125.3033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 7 7 6 6 9 9 5 5 9 9 4 4 10 10 4 4 11 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 1 5 2 6 7 10 7 10 8 11 8 11 1 3 1 3 2 3 2 180.013 -0.0023 180.0106 -0.0022 -0.0015 -180.0022 -180.0022 -0.0028 -0.0023 -180.0036 -180.0016 -0.0029 -180.0116 0.0041 -0.011 180.0047 -180.0087 0.0044 -0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.0570064 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 4.603600 0.000000 2.301948 2.301948 0.000000 3.600733 3.600989 2.795200 0.000000 2.344493 4.070645 2.417415 1.390500 0.000000 4.070590 2.344987 2.417613 1.390385 2.405100 0.000000 1.341899 3.518227 1.351865 2.378341 1.385449 2.728702 0.000000 3.518070 1.342173 1.351801 2.378262 2.728483 1.385645 2.297400 0.000000 4.489672 4.489980 3.881000 1.085800 2.151377 2.151213 3.370135 3.370083 0.000000 2.598727 5.154256 3.390825 2.158780 1.083989 3.394844 2.155526 3.812167 2.493641 0.000000 5.154112 2.599149 3.390881 2.158748 3.394868 1.083902 3.812295 2.155610 2.493611 4.303400 0.000000 3.7964518 1.8243065 1.2321990 -9.95352 -9.94116 -9.94114 -1.15885 -1.15729 -0.91349 -0.77778 -0.72627 -0.61556 -0.61419 -0.53084 -0.50989 -0.47580 -0.47131 -0.45388 -0.42279 -0.41113 -0.38239 -0.35646 -0.34806 -0.34563 -0.28884 -0.25814 -0.25273 -0.08546 -0.06461 0.06017 0.06837 0.08762 0.10625 0.11452 0.12798 0.18926 0.19619 0.20498 0.23155 0.24872 0.29122 0.30224 0.30362 0.31933 0.32638 0.34736 0.37387 0.38704 0.38831 0.39882 0.40505 0.43920 0.47455 0.49669 0.55725 0.59087 0.59330 0.61710 0.65521 0.79068 0.85004 0.85131 0.85440 0.86624 0.87271 0.90447 0.91588 0.99964 1.00319 1.09213 1.10610 1.20555 1.30301 1.38278 1.91152 1.94145 22.22402 22.40113 22.48437 22.58595 22.69663 31.47383 52.96079 52.97816 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 O|O|O|O|O|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 -24.30298 -24.30292 -14.03522 -10.04417 -10.04416 -9.95352 -9.94116 -9.94114 -1.15885 -1.15729 -0.91349 -0.77778 -0.72627 -0.61556 -0.61419 -0.53084 -0.50989 -0.47580 -0.47131 -0.45388 -0.42279 -0.41113 -0.38239 -0.35646 -0.34806 -0.34563 -0.28884 -0.25814 -0.25273 -0.08546 -0.06461 0.06017 0.06837 0.08762 0.10625 0.11452 0.12798 0.18926 0.19619 0.20498 0.23155 0.24872 0.29122 0.30224 0.30362 0.31933 0.32638 0.34736 0.37387 0.38704 0.38831 0.39882 0.40505 0.43920 0.47455 0.49669 0.55725 0.59087 0.59330 0.61710 0.65521 0.79068 0.85004 0.85131 0.85440 0.86624 0.87271 0.90447 0.91588 0.99964 1.00319 1.09213 1.10610 1.20555 1.30301 1.38278 1.91152 1.94145 22.22402 22.40113 22.48437 22.58595 22.69663 31.47383 52.96079 52.97816 0.57956 0.00158 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.10112 0.09141 0.02390 -0.00021 0.02799 -0.02323 -0.02163 0.03067 0.01631 -0.00823 0.01645 -0.00001 0.00000 0.00119 -0.00041 -0.00081 0.00085 0.00000 0.00000 0.00554 0.00003 0.00001 -0.00002 0.03263 0.00020 -0.03635 0.01723 -0.01146 -0.00501 -0.00898 -0.00507 0.00599 0.00001 0.01510 0.00271 -0.00003 0.00001 -0.00787 0.00215 0.00373 0.00001 0.00000 -0.00277 -0.00242 -0.01297 0.00745 -0.02292 0.01758 0.00308 0.00644 -0.00227 -0.00003 0.00241 0.00353 0.00129 -0.00479 0.00005 -0.00815 0.00315 0.00006 0.00595 0.00004 -0.00437 -0.00447 -0.00100 0.00317 0.01312 -0.00755 0.10701 0.10815 -0.00006 -0.00057 -0.00011 -0.00114 0.00017 -0.00227 -1.22725 1.22650 0.46067 0.00126 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.13402 0.12119 0.03193 -0.00022 0.03743 -0.03109 -0.02896 0.04084 0.02182 -0.01104 0.02192 -0.00002 0.00000 0.00150 -0.00060 -0.00107 0.00111 0.00000 0.00000 0.00726 0.00003 0.00001 -0.00003 0.04356 0.00027 -0.04856 0.02307 -0.01538 -0.00659 -0.01211 -0.00700 0.00810 0.00001 0.02002 0.00248 -0.00004 0.00001 -0.01056 0.00331 0.00470 0.00002 0.00000 -0.00312 -0.00184 -0.01658 0.00972 -0.02982 0.02310 0.00454 0.00877 -0.00355 -0.00004 0.00404 0.00734 0.00257 -0.00697 0.00008 -0.01091 0.00425 0.00009 0.00928 -0.00017 -0.00676 -0.00688 -0.00119 0.00445 0.02113 -0.01306 0.17575 0.17790 0.00013 -0.00025 -0.00013 -0.00023 0.00006 0.00077 1.33434 -1.33410 0.00661 0.00000 -0.00011 0.00035 0.00019 0.00000 0.00009 -0.00002 0.39764 -0.36000 -0.09891 -0.00038 -0.11626 0.09689 0.09091 -0.12414 -0.06876 0.03576 -0.06759 0.00006 0.00001 -0.00305 0.00239 0.00344 -0.00272 0.00000 0.00000 -0.01868 -0.00009 -0.00004 0.00010 -0.13001 -0.00079 0.14600 -0.06909 0.04676 0.01733 0.03984 0.02638 -0.02662 0.00002 -0.05543 0.02099 0.00013 0.00000 0.03221 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0.03417 -0.15175 -0.09052 0.07754 -0.00013 0.13905 0.02825 0.00046 0.09608 -0.27387 -0.06628 0.03019 -0.59102 -1.11188 0.46999 0.76666 0.00653 0.02662 0.02527 0.01490 0.00307 -0.00730 0.00854 -0.00591 -0.00002 -0.00088 0.00030 0.00010 -0.00055 -0.00206 0.00123 0.00158 0.00175 0.00002 0.00984 0.01651 0.00600 -0.00144 0.02424 -0.03062 0.01558 -0.01022 -0.02883 0.08800 -0.02939 0.00011 -0.00004 0.03092 0.15337 -0.00369 0.01561 -0.00018 0.00010 -0.11084 -0.00039 -0.00004 -0.00007 -0.49366 -0.00751 -0.43891 0.72656 0.19868 0.21162 -0.30701 0.72396 -0.14780 -0.00148 -1.45415 -0.27908 -0.00216 0.00028 -1.42875 0.00946 -1.71596 -0.00172 0.00551 -0.92648 1.03990 -0.46868 1.04252 0.49220 0.14922 3.86150 0.86124 -1.34082 0.00017 1.27071 -0.84754 -0.21625 -0.67849 -0.00023 -0.70828 0.86541 -0.00432 -0.88764 0.69610 0.19121 0.73986 1.41860 3.99673 -1.25192 -2.46961 -0.44404 -0.02252 -0.08983 -0.12514 -0.03055 0.03329 -0.02717 0.05048 -0.04001 -0.00411 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 10 H 1S 2S 11 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13096 0.86131 1.02828 0.90382 1.19588 1.35564 1.38476 0.35061 0.43959 0.49053 1.13096 0.86131 1.02828 0.90386 1.19585 1.35555 1.38476 0.35072 0.43965 0.49058 1.15965 0.83048 0.88300 0.71124 0.91433 1.16325 0.88396 -0.14327 0.30126 0.29540 1.17442 0.81417 0.76509 0.47009 0.92105 0.96361 0.73026 -0.08429 0.12592 0.21970 1.17427 0.81422 0.75258 0.50805 0.95896 0.90593 0.80223 0.12927 0.04900 0.24323 1.17427 0.81422 0.75259 0.50805 0.95901 0.90587 0.80220 0.12919 0.04903 0.24323 1.17440 0.81419 0.78837 0.23015 0.77774 0.90300 0.83564 0.00547 0.15834 0.17896 1.17440 0.81419 0.78837 0.23043 0.77766 0.90293 0.83556 0.00546 0.15835 0.17899 0.51663 0.22750 0.51191 0.22093 0.51195 0.22084 -0.0014 -4.5134 -0.0001 4.5134 -45.4284 -43.6356 -44.8513 -0.0025 0.0030 -0.0021 -0.7900 1.0029 -0.2129 -0.0025 0.0030 -0.0021 -0.0103 -10.9587 -0.0016 -0.0019 -11.7858 -0.0034 -0.0011 6.9490 0.0043 0.0000 -578.7157 -332.7376 -42.9764 -0.0095 0.0096 -0.0042 -0.0042 -0.0092 0.0061 -149.6022 -101.8854 -71.8799 -0.0072 0.0036 -0.0007 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 4.639203 0.000000 2.319991 2.320002 0.000000 3.681825 3.681819 2.816434 0.000000 2.414733 4.147851 2.440237 1.414818 0.000000 4.147850 2.414727 2.440238 1.414815 2.451659 0.000000 1.397630 3.537606 1.338409 2.399535 1.408665 2.750564 0.000000 3.537586 1.397645 1.338399 2.399526 2.750550 1.408665 2.276511 0.000000 4.583423 4.583424 3.910320 1.093886 2.178024 2.178032 3.402313 3.402311 0.000000 2.655743 5.237223 3.410992 2.205697 1.091476 3.458193 2.179829 3.840591 2.552090 0.000000 5.237222 2.655722 3.410990 2.205700 3.458197 1.091477 3.840605 2.179831 2.552111 4.392043 0.000000 3.6092173 1.7964365 1.1994349 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1435 LenP2D= 5611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.02D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -446.133838478237 -446.145562190372 -0.011723712134 -446.249224024270 -0.103661833898 -446.252316265727 -0.003092241458 -446.254524476736 -0.002208211009 -446.254941564997 -0.000417088261 -446.254976604333 -0.000035039336 -446.254977298956 -0.000000694623 -446.254959332848 0.000017966109 -446.254959414089 -0.000000081241 -446.254959396871 0.000000017218 -446.254959419586 -0.000000022715 -446.254959419998 -0.000000000412 -446.254959420028 -0.000000000029 -446.254959420030 -0.000000000002 -446.254959420 15 4.447006451335e+02 -1.741595152924e+03 5.045668255326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948311. IVT= 41964 IEndB= 41964 NGot= 4160749568 MDV= 4153708194 LenX= 4153708194 LenY= 4153700357 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46158708e-04 -1.77572502e+00 -5.04765312e-05 1 2 3 4 5 6 7 8 9 10 11 9 9 7 6 6 6 6 6 1 1 1 -0.031471872 0.024096206 -0.000024868 0.031300875 0.023934980 -0.000006001 -0.000013960 -0.000824332 -0.000014634 -0.000055349 -0.012108571 0.000003004 -0.015625614 -0.013421734 -0.000014760 0.015641273 -0.013154010 -0.000032250 0.040502938 -0.000643199 0.000075620 -0.040316242 -0.000624319 0.000009037 -0.000009904 -0.005296203 0.000000592 -0.006119066 -0.000961733 -0.000006444 0.006166920 -0.000997084 0.000010704 0.040502938 0.015060641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -446.261526367620 -446.261545721271 -0.000019353651 -446.261544861708 0.000000859563 -446.261556803090 -0.000011941382 -446.261557153449 -0.000000350359 -446.261557186182 -0.000000032732 -446.261557188999 -0.000000002817 -446.261557189206 -0.000000000207 -446.261557189216 -0.000000000010 -446.261557189 9 4.442812024789e+02 -1.731412623049e+03 4.997877737935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948311. IVT= 41964 IEndB= 41964 NGot= 4160749568 MDV= 4153708194 LenX= 4153708194 LenY= 4153700357 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O O O O O 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 -24.294743 -24.294739 -14.042791 -10.048365 -10.048349 -9.963870 -9.952738 -9.952726 -1.129952 -1.127983 -0.923352 -0.776530 -0.726432 -0.618959 -0.610290 -0.521285 -0.501685 -0.475136 -0.461001 -0.444079 -0.409101 -0.404637 -0.388407 -0.349501 -0.342425 -0.341984 -0.293943 -0.266385 -0.255813 -0.091140 -0.075207 0.034633 0.056743 0.060347 0.098594 0.106625 0.114698 0.180571 0.187835 0.198356 0.231845 0.233734 0.289146 0.302184 0.302407 0.319071 0.324320 0.328958 0.373991 0.381061 0.386044 0.388888 0.402010 0.424307 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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 H 1S 2S 10 H 1S 2S 11 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13101 0.86128 1.02953 0.91243 1.19130 1.33557 1.38567 0.37471 0.44761 0.50043 1.13101 0.86128 1.02953 0.91243 1.19125 1.33562 1.38568 0.37470 0.44764 0.50043 1.15962 0.83049 0.88434 0.69768 0.92349 1.16561 0.88640 -0.16341 0.28478 0.28898 1.17447 0.81421 0.76531 0.48874 0.90680 0.95677 0.72471 -0.07886 0.12630 0.22684 1.17433 0.81426 0.75339 0.52393 0.95155 0.89143 0.79325 0.12338 0.04311 0.24501 1.17433 0.81426 0.75339 0.52393 0.95154 0.89143 0.79325 0.12336 0.04313 0.24500 1.17447 0.81421 0.78694 0.27153 0.76987 0.88615 0.82874 0.00641 0.15661 0.18344 1.17447 0.81421 0.78694 0.27154 0.76984 0.88618 0.82874 0.00640 0.15662 0.18344 0.51236 0.23353 0.50729 0.22657 0.50729 0.22657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F N C C C C C H H H -0.169553 -0.169563 0.042035 -0.105283 -0.313633 -0.313631 0.121630 0.121628 0.254102 0.266133 0.266135 0.00000 -1.63890819e-04 -1.88945702e+00 1.60807959e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -4.8025 0.0004 4.8025 -46.2017 -43.5621 -45.1066 0.0000 -0.0007 -0.0004 -1.2449 1.3947 -0.1498 0.0000 -0.0007 -0.0004 -0.0045 -12.0701 -0.0095 0.0006 -14.2879 -0.0013 0.0001 6.9740 -0.0006 -0.0028 -591.4760 -343.9788 -43.4342 0.0076 -0.0312 0.0082 0.0086 -0.0282 0.0151 -154.6619 -104.4098 -74.5937 0.0030 -0.0087 0.0021 0 -446.2615572 7.467E-9 1.242E-4 -0.9255326,1.03691,-0.1113774,0.0000338,-0.0004897,-0.0002848 C01 [X(C5H3F2N1)] -0.0001639 -1.889457 0.0001608 @ -0.000094452 -0.000047479 0.000010503 0.000087761 -0.000049168 -0.000008392 -0.000004403 -0.000112607 -0.000000163 -0.000001385 -0.000139891 0.000001574 0.000129137 0.000379617 0.000004478 -0.000130136 0.000378148 -0.000003820 0.000117618 -0.000212405 -0.000028803 -0.000103976 -0.000211569 0.000025922 0.000000708 0.000087244 -0.000000235 0.000064230 -0.000036055 0.000001312 -0.000065101 -0.000035834 -0.000002376 112.0570064 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000073934 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H3F2N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0570064 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13787.inp" -scrdir="/scratch/" chk=000073934-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073934 1 2 3 4 5 6 7 8 9 10 11 19 19 14 12 12 12 12 12 1 1 1 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 2 0 0 0 0 0 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 (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| 0.000380 0.000124 0.001246 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.962788e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.0820994472 86 204 86 29 29 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 4.639203 0.000000 2.319991 2.320002 0.000000 3.681824 3.681820 2.816434 0.000000 2.414733 4.147851 2.440237 1.414817 0.000000 4.147849 2.414727 2.440238 1.414815 2.451658 0.000000 1.397630 3.537606 1.338409 2.399535 1.408665 2.750563 0.000000 3.537585 1.397645 1.338399 2.399526 2.750550 1.408665 2.276510 0.000000 4.583423 4.583424 3.910320 1.093886 2.178024 2.178032 3.402313 3.402311 0.000000 2.655743 5.237222 3.410992 2.205696 1.091475 3.458192 2.179829 3.840590 2.552090 0.000000 5.237221 2.655722 3.410991 2.205701 3.458197 1.091478 3.840605 2.179831 2.552111 4.392043 0.000000 C5H3F2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:11FFN2C3C3C3C3C3HHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s4;s5;s6;/rC:;;;;;;;;;;; 3.6092172 1.7964368 1.1994350 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= 1485 NPrTT= 7927 LenC2= 1435 LenP2D= 5611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.02D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -446.147353917731 -446.153141604142 -0.005787686411 -446.256978492623 -0.103836888481 -446.258440479366 -0.001461986743 -446.260975047011 -0.002534567645 -446.261522222969 -0.000547175958 -446.261546764927 -0.000024541958 -446.261547712624 -0.000000947697 -446.261557130447 -0.000009417823 -446.261557183268 -0.000000052820 -446.261557171755 0.000000011512 -446.261557189240 -0.000000017485 -446.261557189740 -0.000000000501 -446.261557189781 -0.000000000040 -446.261557189779 0.000000000001 -446.261557190 15 4.442812044382e+02 -1.731412645083e+03 4.997877840078e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 939524096 MDV= 932482754 LenX= 932482754 LenY= 932474917 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7924664. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.59D-15 2.78D-09 XBig12= 1.67D+02 9.34D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.59D-15 2.78D-09 XBig12= 3.67D+01 1.80D+00. 33 vectors produced by pass 2 Test12= 4.59D-15 2.78D-09 XBig12= 3.09D-01 1.50D-01. 33 vectors produced by pass 3 Test12= 4.59D-15 2.78D-09 XBig12= 1.06D-04 2.72D-03. 29 vectors produced by pass 4 Test12= 4.59D-15 2.78D-09 XBig12= 5.83D-08 4.09D-05. 7 vectors produced by pass 5 Test12= 4.59D-15 2.78D-09 XBig12= 3.65D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.78D-09 XBig12= 6.20D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 170 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.758 0.000 64.659 0.005 -0.003 24.118 163.671 -0.001 137.621 0.010 -0.008 33.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT157.900S Tue Jun 6 21:32:58 2017 -24.29474 -24.29474 -14.04279 -10.04837 -10.04835 -9.96387 -9.95274 -9.95273 -1.12995 -1.12798 -0.92335 -0.77653 -0.72643 -0.61896 -0.61029 -0.52128 -0.50168 -0.47514 -0.46100 -0.44408 -0.40910 -0.40464 -0.38841 -0.34950 -0.34242 -0.34198 -0.29394 -0.26639 -0.25581 -0.09114 -0.07521 0.03463 0.05674 0.06035 0.09859 0.10662 0.11470 0.18057 0.18783 0.19836 0.23184 0.23373 0.28915 0.30218 0.30241 0.31907 0.32432 0.32896 0.37399 0.38106 0.38604 0.38889 0.40201 0.42431 0.46541 0.49866 0.54651 0.56360 0.58577 0.61412 0.64282 0.79051 0.84548 0.85035 0.85087 0.85579 0.86589 0.90202 0.92563 0.98712 1.00158 1.09259 1.09906 1.19008 1.29536 1.37593 1.89964 1.92560 22.22045 22.38930 22.47117 22.56699 22.66843 31.46776 52.95842 52.97430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F N C C C C C H H H -0.169553 -0.169563 0.042035 -0.105283 -0.313633 -0.313631 0.121630 0.121628 0.254103 0.266133 0.266134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F F N C C C C C -0.169553 -0.169563 0.042035 0.148819 -0.047500 -0.047497 0.121630 0.121628 0.00000 -3.67421711e-05 -1.88946000e+00 1.61035525e-04 7.57581193e+01 -3.78937845e-05 6.46588228e+01 4.57264388e-03 -3.00697680e-03 2.41175215e+01 -0.0009 -0.0005 0.0007 1.8232 5.5867 7.0800 195.9910 227.9813 316.7236 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 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 195.9888 227.9809 316.7236 458.5841 463.8543 509.9789 538.2657 631.2671 710.2617 716.2319 794.5979 873.2223 937.3529 946.4019 973.3279 1060.0433 1158.4986 1200.1793 1255.1203 1359.9517 1411.2940 1424.9782 1576.2650 1579.8883 3166.7220 3196.2147 3203.6055 4.5285 11.3238 14.5153 3.8941 6.2767 12.0340 9.4201 6.1151 9.1520 2.8023 1.5806 1.3610 6.2440 6.5983 1.3149 1.5683 1.1120 2.0940 5.8303 9.1777 3.5233 2.5263 7.0461 7.3670 1.0901 1.0942 1.0996 0.1025 0.3468 0.8579 0.4825 0.7957 1.8440 1.6080 1.4358 2.7202 0.8470 0.5880 0.6114 3.2324 3.4820 0.7339 1.0383 0.8793 1.7771 5.4114 10.0007 4.1346 3.0224 10.3147 10.8341 6.4409 6.5858 6.6493 0.0000 0.1695 2.1943 0.2174 1.1142 1.1594 5.1643 0.0000 12.3547 9.5612 97.9658 0.0000 98.7771 6.2991 0.7342 7.5405 1.9954 82.7816 55.0902 2.8676 2.4782 212.8987 127.6047 116.0493 4.7478 0.8411 0.2756 9 9 7 6 6 6 6 6 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 -0.60 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 -0.61 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.31 0.00 0.00 0.30 0.00 0.00 0.30 0.35 0.40 0.00 -0.35 0.40 0.00 0.00 -0.34 0.00 0.00 -0.13 0.00 -0.07 -0.18 0.00 0.07 -0.18 0.00 -0.03 -0.17 0.00 0.03 -0.17 0.00 0.00 -0.13 0.00 -0.03 -0.26 0.00 0.03 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 0.30 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.81 0.00 0.00 -0.21 0.00 0.00 -0.21 0.01 -0.26 0.00 0.01 0.26 0.00 0.19 0.00 0.00 -0.27 0.00 0.00 -0.13 0.14 0.00 -0.13 -0.14 0.00 0.17 0.07 0.00 0.17 -0.07 0.00 -0.39 0.00 0.00 -0.26 0.41 0.00 -0.26 -0.41 0.00 0.37 -0.15 0.00 -0.37 -0.15 0.00 0.00 0.43 0.00 0.00 -0.19 0.00 0.18 0.04 0.00 -0.18 0.04 0.00 0.26 0.03 0.00 -0.26 0.03 0.00 0.00 -0.18 0.00 0.04 0.32 0.00 -0.04 0.32 0.00 0.28 -0.04 0.00 0.28 0.04 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.28 -0.28 0.00 -0.28 0.28 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.23 0.00 0.00 -0.30 -0.23 0.00 -0.30 0.23 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 0.52 0.19 -0.17 0.00 -0.19 -0.17 0.00 0.00 -0.27 0.00 0.00 0.58 0.00 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