Gaussian 09 GINC-KIMIK2097 CBGUSER 000010004 EM64L-G09RevD.01 17-Apr-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 87.0293032 0 1 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10157.inp" -scrdir="/scratch/" chk=000010004.chk nprocshared=8 mem=21GB #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 000010004 1 2 3 4 5 6 7 8 9 10 11 19 16 16 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 4 5 5 5 6 11 6 5 6 7 8 9 10 1.3607 1.3564 0.981 1.2241 1.514 1.5071 1.0948 1.0943 1.0936 1.0942 estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 111.9143 110.9307 109.6155 109.9122 107.7539 108.7647 109.8285 108.9239 107.8657 107.9124 110.9695 112.1176 108.9147 123.4164 112.5993 123.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3 -0.2432 -179.5776 61.7933 -179.6052 -57.5669 -57.0813 61.5202 -176.4415 -177.8849 -59.2834 62.7549 178.4266 -0.9034 -61.5829 119.0872 57.4256 -121.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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= 1081 NPrTT= 5601 LenC2= 1062 LenP2D= 4180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00357 0.02267 0.03895 0.04588 0.05131 0.05932 0.06217 0.09435 0.12886 0.15696 0.16053 0.16574 0.22025 0.22632 0.23999 0.25883 0.30187 0.32335 0.34155 0.34363 0.34640 0.34957 0.39301 0.47118 0.52217 0.97352 RFO step: Lambda=-7.20962989D-07. 1 2 3 0.00247756 0.00000310 0.00000000 0.00000440 0.00000326 0.00000326 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 2.76856 2.64154 1.88232 2.36091 2.88484 2.87264 2.08279 2.09576 2.08632 2.08569 1.91122 1.96103 1.93710 1.90524 1.91636 1.87141 1.86922 1.89701 1.86370 1.86623 1.94244 1.94793 1.94236 2.13977 1.93796 2.20502 -0.00310 -3.11471 1.30840 -2.92713 -0.74556 -0.84485 1.20280 -2.89882 -2.90118 -0.85353 1.32804 -2.65505 0.51790 -0.49023 2.68272 1.53478 -1.57545 -0.00007 0.00051 -0.00002 -0.00037 -0.00005 -0.00012 0.00000 -0.00001 -0.00003 -0.00001 -0.00009 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00009 -0.00005 0.00015 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00125 0.00004 -0.00021 -0.00039 -0.00062 -0.00001 0.00007 -0.00021 -0.00013 -0.00108 0.00009 0.00068 -0.00056 0.00009 0.00032 -0.00068 -0.00020 -0.00010 -0.00047 0.00027 0.00006 0.00038 -0.00068 0.00020 0.00051 0.00052 -0.00007 -0.00196 -0.00205 -0.00130 -0.00266 -0.00274 -0.00199 -0.00187 -0.00196 -0.00121 0.00399 0.00342 0.00501 0.00444 0.00444 0.00387 -0.00019 0.00032 -0.00002 -0.00025 0.00015 -0.00007 -0.00002 0.00001 0.00011 0.00008 0.00003 -0.00016 -0.00027 0.00023 -0.00001 0.00000 0.00026 0.00022 0.00024 0.00041 -0.00027 -0.00014 -0.00039 0.00012 -0.00044 0.00034 0.00088 0.00043 -0.00105 -0.00078 -0.00161 -0.00071 -0.00044 -0.00127 -0.00101 -0.00074 -0.00157 0.00050 0.00003 0.00002 -0.00045 0.00032 -0.00015 -0.00014 0.00157 0.00002 -0.00046 -0.00024 -0.00069 -0.00003 0.00008 -0.00009 -0.00005 -0.00105 -0.00007 0.00041 -0.00034 0.00008 0.00032 -0.00042 0.00001 0.00015 -0.00006 0.00000 -0.00007 -0.00001 -0.00057 -0.00025 0.00085 0.00140 0.00037 -0.00301 -0.00282 -0.00290 -0.00337 -0.00318 -0.00326 -0.00288 -0.00270 -0.00278 0.00449 0.00345 0.00503 0.00399 0.00475 0.00371 2.76843 2.64311 1.88234 2.36045 2.88459 2.87195 2.08275 2.09584 2.08622 2.08564 1.91017 1.96095 1.93751 1.90489 1.91644 1.87173 1.86880 1.89702 1.86384 1.86617 1.94243 1.94785 1.94234 2.13920 1.93771 2.20587 -0.00170 -3.11434 1.30539 -2.92996 -0.74846 -0.84822 1.19962 -2.90207 -2.90407 -0.85623 1.32526 -2.65055 0.52135 -0.48520 2.68671 1.53953 -1.57174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000507 0.000104 0.005769 0.002478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.743789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 4 5 5 5 6 11 6 5 6 7 8 9 10 1.4651 1.3978 0.9961 1.2493 1.5266 1.5201 1.1022 1.109 1.104 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4 109.5049 112.3585 110.9879 109.1621 109.7991 107.2238 107.0983 108.6904 106.782 106.9268 111.2934 111.6079 111.2888 122.5997 111.0369 126.3383 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 6 6 6 7 7 7 8 8 8 5 5 7 7 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 -0.1776 -178.4595 74.9657 -167.7124 -42.7177 -48.4065 68.9155 -166.0899 -166.2256 -48.9037 76.091 -152.1231 29.6737 -28.0884 153.7085 87.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.0293032 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 4.109159 0.000000 2.774565 2.273121 0.000000 2.340928 2.383767 2.414912 0.000000 1.360694 3.702571 2.761150 1.514008 0.000000 2.853753 1.356432 1.224077 1.507080 2.488725 0.000000 2.583224 2.644324 3.085837 1.094795 2.145620 2.115679 0.000000 3.283559 2.628820 3.111862 1.094304 2.149014 2.128340 1.791324 0.000000 1.990110 4.530770 3.846608 2.161785 1.093619 3.445449 2.503619 2.493536 0.000000 1.991116 4.010190 2.709326 2.176443 1.094181 2.748005 3.072110 2.532806 1.780176 0.000000 4.692394 0.980955 2.399269 3.254888 4.432647 1.948176 3.547285 3.537594 5.349059 4.613984 0.000000 7.5973543 2.3784817 2.0005969 -9.92485 -1.10271 -1.04316 -0.95603 -0.73479 -0.62700 -0.55723 -0.47794 -0.46439 -0.42358 -0.41836 -0.41292 -0.39887 -0.35565 -0.33769 -0.29061 -0.28441 -0.27863 -0.23572 -0.04629 0.03432 0.07521 0.09412 0.11343 0.15000 0.16159 0.18037 0.18882 0.20801 0.23150 0.25832 0.28684 0.33063 0.35406 0.36436 0.37991 0.38644 0.42572 0.50894 0.57134 0.61690 0.63074 0.67700 0.76575 0.78189 0.81862 0.84423 0.89122 0.90662 0.96800 1.01299 1.03117 1.06586 1.11134 1.13283 1.30391 1.55667 1.66384 1.91723 22.35156 22.48223 22.62012 41.44607 41.52210 52.97121 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 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 -24.24631 -18.81946 -18.76724 -10.04240 -9.97340 -9.92485 -1.10271 -1.04316 -0.95603 -0.73479 -0.62700 -0.55723 -0.47794 -0.46439 -0.42358 -0.41836 -0.41292 -0.39887 -0.35565 -0.33769 -0.29061 -0.28441 -0.27863 -0.23572 -0.04629 0.03432 0.07521 0.09412 0.11343 0.15000 0.16159 0.18037 0.18882 0.20801 0.23150 0.25832 0.28684 0.33063 0.35406 0.36436 0.37991 0.38644 0.42572 0.50894 0.57134 0.61690 0.63074 0.67700 0.76575 0.78189 0.81862 0.84423 0.89122 0.90662 0.96800 1.01299 1.03117 1.06586 1.11134 1.13283 1.30391 1.55667 1.66384 1.91723 22.35156 22.48223 22.62012 41.44607 41.52210 52.97121 0.57957 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.13640 0.00808 0.00522 0.02913 0.03329 0.02415 -0.00855 -0.02602 0.01227 0.01421 0.00269 0.00615 0.00196 -0.00078 0.00089 0.00028 0.00114 0.00238 0.00131 -0.00283 0.04624 -0.00135 -0.01096 0.00527 -0.00136 -0.00207 0.01315 0.00286 0.00388 -0.00176 0.00097 0.01492 -0.00298 0.00957 0.00649 -0.00348 0.01120 0.00520 0.01510 -0.00843 -0.00142 0.00706 0.01652 -0.02032 0.02147 -0.00046 0.00576 -0.01827 -0.00159 -0.00563 0.00356 -0.02198 0.00862 -0.01002 -0.01974 -0.02308 0.01704 -0.14328 -0.00106 -0.00172 -0.00013 0.00125 0.00243 -1.73501 0.46069 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.18076 0.01073 0.00698 0.03878 0.04438 0.03216 -0.01135 -0.03459 0.01625 0.01880 0.00352 0.00811 0.00259 -0.00108 0.00128 0.00023 0.00155 0.00314 0.00158 -0.00375 0.06106 -0.00241 -0.01384 0.00651 -0.00200 -0.00244 0.01686 0.00341 0.00514 -0.00210 0.00087 0.02120 -0.00618 0.01411 0.00959 -0.00461 0.01491 0.00733 0.02225 -0.01243 -0.00196 0.01015 0.02314 -0.02934 0.02962 -0.00058 0.00861 -0.02778 -0.00268 -0.00882 0.00636 -0.03430 0.01328 -0.01587 -0.03007 -0.03697 0.02794 -0.23565 -0.00006 -0.00006 -0.00008 -0.00091 -0.00178 1.88426 0.00647 0.00000 0.00008 -0.00002 -0.00001 -0.00011 0.53568 -0.03205 -0.02169 -0.11726 -0.13523 -0.09737 0.03382 0.10435 -0.04779 -0.05533 -0.00926 -0.02349 -0.00784 0.00398 -0.00575 0.00217 -0.00509 -0.00912 -0.00109 0.01069 -0.16809 0.02121 0.02160 -0.00719 0.00963 -0.00008 -0.03409 -0.00087 -0.01421 0.00063 0.00676 -0.09437 0.07312 -0.07346 -0.04868 0.01223 -0.04087 -0.02938 -0.11113 0.06180 0.00617 -0.04633 -0.09083 0.13378 -0.10256 0.00397 -0.04569 0.16792 0.02119 0.05817 -0.05943 0.22171 -0.08292 0.10934 0.17707 0.27008 -0.22161 1.93932 0.00329 0.00483 0.00371 -0.00356 -0.00535 -0.41324 -0.00430 -0.00008 -0.00021 -0.00010 0.00092 -0.00016 0.43619 -0.02523 -0.01665 -0.12276 -0.14970 -0.11484 0.04675 0.13546 -0.07018 -0.07010 -0.02521 -0.02947 -0.00131 0.00170 0.00482 -0.02023 -0.00787 -0.02043 -0.04115 0.03515 -0.67244 -0.06452 0.28780 -0.15620 -0.00548 0.08647 -0.29394 -0.10702 -0.06968 0.05701 -0.07896 -0.00529 -0.40126 0.06311 0.04491 0.05862 -0.24746 -0.05965 -0.04481 0.05267 0.04937 -0.04765 -0.23956 0.20594 -0.40749 -0.09361 -0.08230 -0.35468 0.00596 -0.05716 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0.04931 0.03705 -0.01504 -0.09279 0.03150 -0.03115 -0.01685 -0.03285 -0.00403 1.37317 0.15695 -0.01692 0.42282 -0.22340 0.61748 0.61341 0.33897 0.40131 -0.06056 -0.07745 0.09940 0.31379 0.14992 0.03001 0.80090 -0.15130 -0.49785 0.25057 0.10529 0.05931 -0.03847 -0.07063 0.53969 -1.03937 -0.84746 -0.76517 -1.44082 0.24215 0.23604 0.41885 0.11740 0.59940 -0.14838 -0.09399 -0.58197 0.19053 0.34413 0.06463 -0.00979 -0.05028 -0.06436 -0.00438 0.00116 -0.00657 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13092 0.86143 1.01817 0.91840 1.39970 1.27809 1.27065 0.48678 0.40973 0.41947 1.13228 0.85945 0.95171 0.86525 1.01438 1.20417 1.26106 0.20142 0.40694 0.49847 1.13250 0.85919 0.97675 0.84013 1.29855 1.08090 1.01548 0.43721 0.20898 0.36149 1.17418 0.81419 0.73362 0.60696 0.87135 0.90551 0.94825 0.06766 0.15674 0.22220 1.17437 0.81423 0.76353 0.55280 0.91504 0.83571 0.84160 0.10538 0.09271 0.09453 1.17459 0.81406 0.81263 0.18420 0.83605 0.89796 0.72913 0.08429 0.10232 0.16420 0.50813 0.22758 0.50824 0.25147 0.52245 0.27904 0.51800 0.27694 0.47691 0.14159 -1.2428 2.6979 0.8985 3.1033 -30.5212 -37.5339 -33.4984 5.4273 2.6178 1.1184 3.3300 -3.6827 0.3527 5.4273 2.6178 1.1184 -23.1929 -0.1532 -2.0728 4.3698 -7.6396 2.5929 0.5914 -1.4401 -1.4905 -2.9068 -377.3892 -163.5999 -59.6312 31.5134 6.0724 -8.6539 3.5269 -6.5910 -0.7770 -104.7687 -85.9764 -34.8162 2.7260 -2.2290 -2.2024 0 0 0 0 0 0 0 0 0 0 0 87.0293032 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 4.045168 0.000000 3.439187 2.323058 0.000000 2.431111 2.406312 2.474344 0.000000 1.465061 3.704803 2.934141 1.526589 0.000000 3.085034 1.397842 1.249340 1.520138 2.531171 0.000000 2.608629 2.475390 3.300948 1.102164 2.179569 2.158844 0.000000 3.378986 2.872054 2.974365 1.109028 2.161449 2.130528 1.778614 0.000000 2.073480 4.559014 3.968126 2.184822 1.104031 3.484182 2.597773 2.447458 0.000000 2.075123 4.045760 2.600503 2.188508 1.103701 2.686298 3.095231 2.628700 1.822596 0.000000 4.712474 0.996079 2.406209 3.276982 4.449393 1.968737 3.448508 3.714742 5.384734 4.614728 0.000000 6.3816052 2.1132659 1.9593218 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= 70 70 70 70 70 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 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 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= 1081 NPrTT= 5601 LenC2= 1059 LenP2D= 4152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.99D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -367.047616210597 -367.090728811720 -0.043112601123 -367.121433465836 -0.030704654116 -366.906179349857 0.215254115979 -367.178412259268 -0.272232909411 -367.188958739072 -0.010546479804 -367.195615403665 -0.006656664594 -367.195713168313 -0.000097764647 -367.195718713793 -0.000005545480 -367.195719196626 -0.000000482833 -367.195700230788 0.000018965838 -367.195700243878 -0.000000013090 -367.195700238761 0.000000005117 -367.195700252136 -0.000000013375 -367.195700252478 -0.000000000341 -367.195700252484 -0.000000000006 -367.195700252483 0.000000000001 -367.195700252 17 3.661202222804e+02 -1.354304440427e+03 3.767129648311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88944878e-01 1.06141922e+00 3.53489520e-01 1 2 3 4 5 6 7 8 9 10 11 9 8 8 6 6 6 1 1 1 1 1 0.023728250 -0.045176238 -0.048269902 -0.020084341 0.023637217 -0.008359696 0.000705277 -0.040890292 0.009819567 -0.002470035 0.002106029 0.001753874 -0.010657245 0.031836406 0.034861697 0.017699870 0.015083685 0.002806164 -0.000671948 0.006919875 -0.004405801 -0.002909971 0.008078580 0.001116873 0.004317415 0.009658292 0.001962748 -0.002880726 -0.001763804 0.008692175 -0.006776547 -0.009489748 0.000022303 0.048269902 0.018357584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -367.208355424066 -367.208616487069 -0.000261063002 -367.208614286705 0.000002200364 -367.208619169418 -0.000004882714 -367.208619318619 -0.000000149200 -367.208638383351 -0.000019064732 -367.208638267995 0.000000115357 -367.208638417249 -0.000000149255 -367.208638420747 -0.000000003498 -367.208638421942 -0.000000001196 -367.208638421981 -0.000000000039 -367.208638421980 0.000000000002 -367.208638422 12 3.656108587077e+02 -1.337302371653e+03 3.685399619437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013403. IVT= 34252 IEndB= 34252 NGot= 2818572288 MDV= 2815449182 LenX= 2815449182 LenY= 2815443841 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= 2485 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 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 -24.245399 -18.823065 -18.779134 -10.051660 -9.983172 -9.936691 -1.063726 -1.029271 -0.949469 -0.737545 -0.625593 -0.549573 -0.476033 -0.453563 -0.426503 -0.414563 -0.400460 -0.385736 -0.353916 -0.345158 -0.290587 -0.288161 -0.285824 -0.246455 -0.062521 0.025552 0.030429 0.090478 0.104616 0.125229 0.152495 0.164282 0.174646 0.192201 0.229404 0.258299 0.279788 0.303695 0.344136 0.353707 0.359213 0.385355 0.421668 0.474969 0.564360 0.609941 0.636614 0.687133 0.751098 0.774108 0.792062 0.831167 0.895986 0.918566 0.944176 0.993607 1.003146 1.059768 1.088840 1.108692 1.262545 1.544929 1.662614 1.845068 22.333057 22.473681 22.600667 41.433536 41.511421 52.940022 37.169840 29.116141 29.117236 15.958400 15.960563 15.955157 3.656082 2.521374 2.856252 1.604571 1.808441 1.878285 1.356678 1.422216 2.299578 2.184742 1.768554 1.782045 1.630210 2.295927 2.879692 2.444556 2.707535 2.431356 2.299795 2.122083 1.800672 1.414763 1.248069 1.955223 1.344100 1.552013 1.368138 1.766983 1.720875 1.115258 1.597550 1.849729 1.429332 2.452147 1.779736 1.862167 1.790053 3.403903 2.883619 2.289894 2.655451 2.282500 2.903430 2.809505 2.981182 2.932548 3.009199 3.163841 2.980636 2.983053 3.092081 2.957297 2.778199 2.662604 2.708562 4.847926 5.182053 6.113967 57.407420 57.397086 57.381887 105.855517 105.843286 135.446454 3.656108587077D+02 PT241.800S 2017-04-17T04:45:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F O O C C C H H H H H -0.193354 -0.395129 -0.211170 -0.500643 -0.189901 0.200548 0.264294 0.240290 0.198506 0.205058 0.381500 0.00000 -9.93669 -1.06373 -1.02927 -0.94947 -0.73754 -0.62559 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-0.09184 0.02575 0.62783 -0.17188 -0.32951 -0.22524 -0.19064 -0.60088 0.23363 0.30675 0.02547 -0.00755 -0.04466 -0.05966 -0.00928 0.00209 -0.00089 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13101 0.86140 1.02071 0.93353 1.38751 1.32676 1.19288 0.50353 0.46468 0.41825 1.13238 0.85936 0.95671 0.88522 1.03442 1.19586 1.21191 0.25429 0.42669 0.45267 1.13255 0.85915 0.97886 0.85188 1.25859 1.05943 1.05417 0.44508 0.25964 0.33593 1.17422 0.81423 0.73216 0.62915 0.85753 0.89301 0.95490 0.05453 0.14424 0.22660 1.17452 0.81422 0.76233 0.59957 0.89576 0.88558 0.75051 0.10322 0.12690 0.07712 1.17471 0.81404 0.81480 0.21996 0.82165 0.84779 0.74524 0.09866 0.11175 0.12466 0.50359 0.22281 0.50145 0.25878 0.51523 0.28045 0.50974 0.26057 0.47187 0.14693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F O O C C C H H H H H -0.240238 -0.409503 -0.235274 -0.480581 -0.189735 0.226741 0.273608 0.239776 0.204321 0.229690 0.381194 0.00000 -4.23485273e-01 9.83713181e-01 3.55737357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0764 2.5003 0.9042 2.8684 -31.3536 -35.2134 -36.7215 4.3185 4.4164 3.1775 3.0759 -0.7839 -2.2920 4.3185 4.4164 3.1775 -22.8083 -4.3655 -5.0405 4.5662 -7.0863 3.0510 2.0420 -0.5926 -3.5071 -5.5440 -401.1358 -138.9980 -110.1422 18.0720 27.5277 -17.5337 15.2551 5.9714 12.3797 -100.4158 -100.2182 -40.7830 11.2904 4.3292 -6.3898 0 -367.2086384 5.448E-9 2.037E-4 2.2868571,-0.5827996,-1.7040575,3.2106816,3.2834725,2.3623716 C01 [X(C3H5F1O2)] -0.4234853 0.9837132 0.3557374 @ -0.000035051 0.000023688 0.000055550 -0.000403750 0.000110122 -0.000379393 -0.000083248 0.000253240 -0.000280326 -0.000074547 -0.000119993 -0.000038198 0.000009648 0.000009247 -0.000059443 0.000569914 -0.000314214 0.000663374 -0.000003886 0.000036745 0.000015858 0.000002811 0.000007219 -0.000019732 -0.000018153 -0.000022641 0.000003335 0.000000984 0.000015059 -0.000005076 0.000035278 0.000001529 0.000044051 87.0293032 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000010004 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 87.0293032 0 1 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-191619.inp" -scrdir="/scratch/" chk=000010004-Freq.chk nprocshared=24 mem=100GB #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 000010004 1 2 3 4 5 6 7 8 9 10 11 19 16 16 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (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| 0.000660 0.000198 0.014023 0.007373 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.567797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 235.9429500555 70 164 70 24 24 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 87.0293032 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 4.045168 0.000000 3.439187 2.323057 0.000000 2.431111 2.406312 2.474344 0.000000 1.465061 3.704803 2.934140 1.526589 0.000000 3.085034 1.397842 1.249340 1.520138 2.531171 0.000000 2.608629 2.475390 3.300947 1.102165 2.179569 2.158844 0.000000 3.378985 2.872055 2.974365 1.109028 2.161449 2.130529 1.778615 0.000000 2.073479 4.559013 3.968125 2.184822 1.104032 3.484181 2.597773 2.447458 0.000000 2.075122 4.045760 2.600503 2.188507 1.103700 2.686298 3.095231 2.628700 1.822595 0.000000 4.712474 0.996080 2.406209 3.276982 4.449393 1.968737 3.448508 3.714743 5.384734 4.614728 0.000000 C3H5FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 87.0293032 AuxInfo=1/0/N:4,5,6,1,2,3/CRV:3.3,6.1/rA:11FOO1CCC3HHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;; 6.3816078 2.1132664 1.9593225 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= 1081 NPrTT= 5601 LenC2= 1059 LenP2D= 4152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.99D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -367.064979474979 -367.105349834389 -0.040370359410 -367.130345241089 -0.024995406699 -366.897618708681 0.232726532408 -367.191148633503 -0.293529924823 -367.201702343864 -0.010553710360 -367.208472801724 -0.006770457860 -367.208596135542 -0.000123333818 -367.208602981632 -0.000006846089 -367.208603414759 -0.000000433128 -367.208639150680 -0.000035735921 -367.208639155015 -0.000000004335 -367.208639163085 -0.000000008070 -367.208639173190 -0.000000010104 -367.208639173777 -0.000000000587 -367.208639173793 -0.000000000016 -367.208639173790 0.000000000003 -367.208639174 17 3.656108431110e+02 -1.337302435288e+03 3.685400029477e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4014639. IVT= 35488 IEndB= 35488 NGot= 13421772800 MDV= 13418648458 LenX= 13418648458 LenY= 13418643117 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= 2485 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= 13421772616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3982436. 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= 2485 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= 3.07D-15 2.78D-09 XBig12= 5.70D+01 4.50D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 3.19D+01 1.17D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 1.34D-01 7.36D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 6.11D-05 1.39D-03. 21 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 5.70D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 2.78D-13 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.180 -0.186 39.978 -4.645 0.477 31.583 58.833 -4.072 81.306 -6.297 4.535 50.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT89.400S 2017-04-17T04:45:50.000+02:00 -24.24539 -18.82306 -18.77914 -10.05166 -9.98317 -9.93669 -1.06372 -1.02927 -0.94947 -0.73754 -0.62559 -0.54957 -0.47603 -0.45356 -0.42650 -0.41456 -0.40046 -0.38573 -0.35391 -0.34516 -0.29059 -0.28816 -0.28582 -0.24646 -0.06252 0.02555 0.03043 0.09048 0.10463 0.12523 0.15250 0.16428 0.17465 0.19220 0.22940 0.25831 0.27978 0.30370 0.34413 0.35371 0.35920 0.38537 0.42167 0.47496 0.56435 0.60993 0.63661 0.68712 0.75110 0.77410 0.79206 0.83116 0.89599 0.91857 0.94418 0.99360 1.00313 1.05977 1.08883 1.10869 1.26255 1.54493 1.66262 1.84507 22.33305 22.47368 22.60066 41.43353 41.51142 52.94003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F O O C C C H H H H H -0.240240 -0.409524 -0.235264 -0.480558 -0.189743 0.226751 0.273594 0.239772 0.204327 0.229691 0.381194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 F O O C C C -0.240240 -0.028331 -0.235264 0.032809 0.244275 0.226751 0.00000 3.65565111e-01 -7.00721100e-01 8.05590334e-01 4.31801709e+01 -1.85966602e-01 3.99782293e+01 -4.64451414e+00 4.76653996e-01 3.15828913e+01 -5.6914 -4.3437 0.0011 0.0011 0.0013 9.8434 46.6354 97.2894 235.9447 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 46.5701 97.2890 235.9431 345.8444 470.3174 505.5990 592.2966 658.4998 789.0754 837.4637 983.4143 1016.7142 1046.1343 1101.5334 1183.4227 1222.3882 1267.5379 1375.0973 1383.5254 1422.6652 1461.4478 1671.3837 3001.6006 3030.0977 3090.2617 3106.9112 3513.6595 5.5479 6.0457 2.8334 2.7686 4.0509 2.2965 2.7674 1.4818 3.2194 3.2144 3.1805 1.8021 2.7259 2.2182 1.1303 1.1762 1.7050 1.4949 1.5127 1.0911 1.0866 8.3899 1.0653 1.0578 1.0976 1.1078 1.0639 0.0071 0.0337 0.0929 0.1951 0.5279 0.3459 0.5720 0.3786 1.1810 1.3283 1.8123 1.0976 1.7577 1.5858 0.9326 1.0355 1.6140 1.6655 1.7060 1.3011 1.3673 13.8089 5.6548 5.7222 6.1758 6.3006 7.7390 2.8946 3.2188 6.4172 1.1851 45.9321 28.1064 23.2099 140.6330 2.4258 15.4180 42.8310 19.6271 159.1175 116.0700 5.1734 8.1872 3.2267 41.3526 32.9505 33.5091 12.3803 218.6465 4.3914 42.5221 3.8245 20.0146 25.1491 9 8 8 6 6 6 1 1 1 1 1 -0.13 0.17 0.11 0.22 -0.01 0.28 -0.12 -0.01 -0.22 0.01 -0.10 -0.21 0.02 -0.06 0.05 0.02 -0.03 -0.07 -0.04 0.04 -0.43 0.07 -0.38 -0.30 0.07 -0.13 0.04 0.08 -0.12 0.19 0.22 0.02 0.37 0.34 0.20 -0.01 -0.08 0.00 -0.03 -0.22 -0.01 -0.18 0.01 -0.08 0.18 -0.02 -0.15 0.08 -0.10 -0.03 -0.01 0.08 -0.16 0.30 0.04 0.09 0.22 -0.12 -0.34 -0.26 -0.17 -0.24 0.37 -0.18 0.04 -0.19 -0.07 0.05 -0.01 -0.05 -0.06 0.03 0.20 0.08 -0.04 0.03 0.09 0.01 -0.14 -0.21 -0.01 0.03 0.09 0.00 0.20 0.02 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