Gaussian 16 GINC-CIBELES2-075 LAMSABHI Optimization 3Agua-BF3/ CONF3 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) optcyc=450 EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0022,-.9844,.1536;-.8941,-1.1665,-.9101;-.5616,-1.4361,1.3511;1.2184,-1.617,-.116;.3022,.488,.3273;.8202,.8976,-.4409;-.5103,1.0602,.5327;2.3128,2.1044,-1.3357;-1.7594,1.9419,.8768;-1.9236,1.9306,1.8291;-2.5523,1.5571,.4789;1.6188,1.5085,-1.6502;2.0871,.7981,-2.11; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5074409/Gau-18204.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5074409/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF3 #P B3LYP 6-311+G(d,p) optcyc=450 EmpiricalDispersion=gd3bj scrf=(smd,S 1/6=450,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=450,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/6=450,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 3Agua-BF3/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.4028 1.3985 1.3971 1.5127 1.013 1.0148 1.5727 1.5672 0.9673 0.9664 0.9669 0.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.4714 110.5546 109.883 111.7107 107.2227 106.8698 114.0793 114.4172 109.568 110.1866 109.8386 105.1603 110.7046 109.0395 105.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 5 5 5 5 6 7 6 7 12 9 12 9 4 3 4 3 -1 -1 -2 -2 179.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.581 179.2182 178.9829 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 6 6 1 1 7 7 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 -67.069 60.2146 172.8332 -59.8832 52.9189 -179.7975 85.1587 -30.1439 -144.8516 99.8458 -138.0061 -22.9014 92.5314 -152.3639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 197 A 190 A 300 197 348.8922326910 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 190 RedAO= T EigKep= 2.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00191 0.00229 0.00348 0.00710 0.01446 0.02634 0.02813 0.05485 0.05638 0.08925 0.09760 0.11465 0.11838 0.12146 0.12484 0.15780 0.15959 0.16001 0.16107 0.24569 0.24787 0.25031 0.30910 0.43546 0.45165 0.45271 0.45819 0.46204 0.53081 0.53952 0.54026 0.54051 -7.79073144e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.65107 2.64052 2.64204 2.85967 1.91746 1.91859 2.97529 2.96682 1.82739 1.82786 1.82763 1.82784 1.92726 1.92965 1.91916 1.94889 1.86975 1.86718 1.99606 2.00190 1.90928 1.92346 1.91948 1.83406 1.93313 1.90150 1.83437 3.13575 3.15379 3.14728 3.11350 -1.18012 1.04618 3.00819 -1.04869 0.91611 -3.14078 1.49165 -0.52556 -2.51162 1.75435 -2.34836 -0.34076 1.65946 -2.61612 -0.00008 0.00009 -0.00009 -0.00008 -0.00024 -0.00028 -0.00013 -0.00008 0.00003 -0.00028 -0.00010 -0.00010 0.00010 -0.00007 -0.00008 0.00003 -0.00027 0.00028 0.00018 -0.00024 0.00011 -0.00009 0.00010 -0.00002 0.00003 -0.00013 0.00004 -0.00039 0.00003 0.00012 -0.00015 0.00000 0.00010 0.00009 0.00018 0.00004 0.00014 -0.00004 -0.00003 0.00016 0.00017 0.00010 0.00000 0.00012 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00026 0.00016 -0.00024 0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00008 -0.00012 -0.00019 -0.00023 -0.00050 -0.00042 -0.00032 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00026 0.00016 -0.00024 0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00008 -0.00012 -0.00019 -0.00023 -0.00050 -0.00043 -0.00032 -0.00024 2.65107 2.64053 2.64202 2.85966 1.91743 1.91858 2.97527 2.96679 1.82739 1.82785 1.82763 1.82784 1.92726 1.92965 1.91915 1.94889 1.86976 1.86716 1.99601 2.00187 1.90930 1.92346 1.91946 1.83407 1.93312 1.90151 1.83437 3.13601 3.15395 3.14704 3.11353 -1.18007 1.04618 3.00823 -1.04871 0.91613 -3.14080 1.49157 -0.52569 -2.51182 1.75412 -2.34886 -0.34118 1.65914 -2.61637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000144 0.000822 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.848796e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.4029 1.3973 1.3981 1.5133 1.0147 1.0153 1.5745 1.57 0.967 0.9673 0.9671 0.9673 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.4236 110.5607 109.9598 111.6629 107.1286 106.9814 114.3659 114.7005 109.394 110.2063 109.9779 105.084 110.7602 108.9477 105.1017 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A16 A17 A18 5 5 5 6 7 6 12 9 12 4 3 4 -1 -1 -2 179.6652 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001 180.699 180.3258 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 4 4 1 1 6 6 1 1 7 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 -67.6157 59.9418 172.3567 -60.0857 52.489 -179.9535 85.4651 -30.1125 -143.9054 100.5169 -134.5511 -19.524 95.08 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0105220922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0022,-.9844,.1536;-.8941,-1.1665,-.91;-.5616,-1.4361,1.351;1.2184,-1.617,-.116;.3022,.488,.3273;.8202,.8976,-.4409;-.5103,1.0603,.5328;2.3128,2.1044,-1.3357;-1.7594,1.9419,.8768;-1.9236,1.9306,1.8291;-2.5523,1.5571,.4789;1.6188,1.5085,-1.6502;2.0871,.7981,-2.11; 0.000000 1.402777 0.000000 1.398485 2.301252 0.000000 1.397134 2.301302 2.313720 0.000000 1.512660 2.387313 2.344483 2.338103 0.000000 2.136494 2.723859 3.250655 2.566562 1.012975 0.000000 2.141735 2.680932 2.627592 3.252172 1.014788 1.656650 0.000000 4.134921 4.600404 5.293011 4.066178 3.069288 2.117732 3.542709 0.000000 3.491341 3.688311 3.615353 4.745354 2.581861 3.079130 1.567166 4.637245 0.000000 3.874619 4.260799 3.663068 5.122491 3.048003 3.707776 2.105995 5.290757 0.966408 0.000000 3.618042 3.478047 3.699002 4.964512 3.051857 3.557299 2.102253 5.221200 0.966922 1.535458 0.000000 3.475904 3.744072 4.736321 3.504650 2.585604 1.572747 3.082107 0.967255 4.241016 4.983182 4.683362 0.000000 3.556499 3.766612 4.897655 3.250186 3.036881 2.097910 3.714780 1.535211 5.002523 5.734504 5.366834 0.967115 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.3721,-.8746,.0024;.4404,-.8194,1.4024;1.6491,-1.0389,-.5434;-.4991,-1.8873,-.4067;-.1818,.4254,-.5373;-1.1518,.5925,-.2979;.3711,1.2447,-.307;-3.1539,1.1825,-.6562;1.2375,2.5077,.0245;1.9402,2.6115,-.6308;1.6944,2.3802,.8671;-2.6564,.8289,.0942;-3.0691,-.0236,.2899; 1.8242122 1.7201190 1.0858655 -24.64752 -24.64704 -24.64509 -19.17123 -19.15185 -19.15158 -6.86825 -1.20497 -1.16176 -1.15881 -1.07167 -1.03959 -1.03351 -0.59265 -0.59074 -0.55174 -0.55105 -0.53296 -0.50844 -0.49960 -0.44466 -0.42430 -0.42157 -0.41585 -0.40529 -0.39751 -0.38992 -0.37296 -0.36707 -0.35111 -0.34442 -0.00525 0.01823 0.02806 0.03695 0.07765 0.10397 0.11180 0.12186 0.13112 0.14254 0.15784 0.16343 0.18099 0.18682 0.19688 0.19950 0.20815 0.22708 0.23103 0.23604 0.25159 0.25908 0.26523 0.27660 0.28114 0.29384 0.30100 0.30707 0.32498 0.32947 0.33589 0.34849 0.35069 0.36089 0.37952 0.41915 0.47603 0.48152 0.49733 0.50144 0.51092 0.52340 0.53480 0.54615 0.57376 0.64671 0.65328 0.73521 0.92229 0.92873 0.94106 0.95541 0.96382 0.99513 1.00474 1.01850 1.02309 1.07874 1.14961 1.22250 1.23733 1.26548 1.28246 1.29373 1.31848 1.32716 1.34941 1.35473 1.36295 1.37232 1.38978 1.42056 1.42327 1.43369 1.44273 1.47390 1.48771 1.51034 1.54202 1.59209 1.60957 1.66444 1.70382 1.78457 1.85373 1.94601 1.95555 1.95825 1.98118 1.98957 2.03753 2.05709 2.07273 2.24917 2.26355 2.28839 2.34683 2.35803 2.56374 2.56526 2.57434 2.62328 2.78941 2.83736 3.08960 3.12110 3.13325 3.16251 3.20903 3.24303 3.29046 3.29298 3.43711 3.59426 3.66290 3.75473 3.77220 3.79180 3.79930 3.80368 3.82185 3.82959 3.85670 3.87676 3.87861 3.88966 3.96336 3.97139 4.08294 4.24334 4.26122 4.37785 4.63082 4.64348 4.96301 4.96981 5.05284 5.32924 5.36214 5.49727 5.58474 5.58730 5.74231 6.27757 6.28379 6.30805 6.35764 6.38154 6.39343 6.43240 6.56677 6.58369 14.53104 49.84225 49.87329 49.92652 66.81871 66.82003 66.82783 1-A. -3.0803 7.4483 -1.4473 8.1891 -20.7120 -42.7843 -42.8331 9.5373 4.5160 -2.8122 14.7312 -7.3412 -7.3900 9.5373 4.5160 -2.8122 -46.9149 15.8114 -3.7471 18.5906 29.4598 -10.4585 0.3801 10.4957 -1.5097 7.5396 -285.1564 -552.1175 -133.6307 43.9522 44.9682 38.3752 -15.1115 3.5380 4.8269 -115.4126 -91.0026 -94.6241 -29.6491 7.4867 12.5534 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4488,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; 0.000000 1.402887 0.000000 1.397301 2.299704 0.000000 1.398106 2.302274 2.312889 0.000000 1.513270 2.389029 2.342636 2.341052 0.000000 2.141614 2.734346 3.252008 2.571726 1.014674 0.000000 2.145879 2.685183 2.631246 3.257074 1.015274 1.656655 0.000000 4.134511 4.626207 5.282033 4.053094 3.067199 2.119754 3.548661 0.000000 3.512899 3.714442 3.645707 4.762259 2.585013 3.073182 1.569976 4.633640 0.000000 3.900110 4.289193 3.700513 5.144190 3.052888 3.702792 2.109374 5.277079 0.967261 0.000000 3.652272 3.518575 3.741687 4.995651 3.062163 3.561401 2.106589 5.233865 0.967139 1.535526 0.000000 3.494842 3.782587 4.746703 3.522155 2.589110 1.574455 3.082579 0.967013 4.226485 4.965197 4.686244 0.000000 3.574073 3.788229 4.912005 3.276267 3.042346 2.098443 3.712458 1.535599 4.985297 5.720633 5.362070 0.967251 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.9595,-.0412,.002;.9574,.0563,1.4015;1.6533,1.0333,-.5606;1.4919,-1.2686,-.4039;-.4587,.0204,-.5223;-1.0302,-.7819,-.2789;-.9593,.8732,-.2923;-2.4063,-2.3439,-.6785;-1.7543,2.1893,.0252;-1.5612,2.8649,-.6396;-1.4495,2.5656,.8624;-1.9103,-2.0338,.0914;-1.3274,-2.7684,.3284; 1.8309503 1.6948043 1.0782636 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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. One-electron integral symmetry used in STVInt NBasis= 190 RedAO= T EigKep= 2.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 -1.21189636e+00 2.93039798e+00 -5.69405503e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 -0.000331255 0.000053994 0.000427770 -0.000129691 -0.000120302 -0.000001560 0.000252534 0.000119341 -0.000436859 0.000361694 -0.000243251 -0.000097803 -0.000145211 -0.000382896 0.000855624 0.000217915 0.000233866 -0.000471420 -0.000287608 -0.000067734 -0.000163066 -0.000078365 -0.000080660 -0.000070036 0.000264912 0.000290013 -0.000488300 -0.000174623 -0.000002503 0.000642995 -0.000149773 -0.000029811 -0.000069675 0.000227899 0.000436952 0.000023447 -0.000028426 -0.000207009 -0.000151116 0.000855624 0.000292020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.140842852385 -554.140843379830 -0.000000527445 -554.140843383332 -0.000000003502 -554.140843384345 -0.000000001013 -554.140843384627 -0.000000000283 -554.140843384627 0.000000000000 -554.140843385 6 5.523832482124e+02 -2.014061397730e+03 5.592430316549e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT956.100S Mon Apr 24 21:56:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.928138 -0.420405 -0.419880 -0.427870 -0.844806 0.557865 0.574300 0.339713 -0.642759 0.334592 0.332946 -0.649424 0.337589 -0.00000 -24.64749 -24.64718 -24.64518 -19.17169 -19.15197 -19.15160 -6.86846 -1.20505 -1.16179 -1.15888 -1.07143 -1.03943 -1.03345 -0.59302 -0.59017 -0.55138 -0.55110 -0.53322 -0.50853 -0.49967 -0.44433 -0.42426 -0.42170 -0.41592 -0.40542 -0.39761 -0.38994 -0.37299 -0.36709 -0.35121 -0.34451 -0.00527 0.01832 0.02795 0.03694 0.07731 0.10379 0.11195 0.12157 0.13066 0.14272 0.15723 0.16333 0.18184 0.18658 0.19671 0.19939 0.20842 0.22659 0.23140 0.23547 0.25112 0.25886 0.26418 0.27579 0.27995 0.29356 0.30067 0.30603 0.32448 0.32923 0.33497 0.34843 0.35137 0.35962 0.37941 0.41820 0.47611 0.48202 0.49726 0.50099 0.50996 0.52451 0.53303 0.54621 0.57241 0.64812 0.65580 0.73606 0.92239 0.93037 0.94054 0.95348 0.96396 0.99324 1.00655 1.01974 1.02179 1.07788 1.14812 1.22269 1.23689 1.26622 1.28225 1.29432 1.31932 1.32575 1.34814 1.35509 1.36208 1.37097 1.38863 1.42000 1.42247 1.43262 1.44639 1.47082 1.48352 1.50476 1.53975 1.59097 1.60807 1.66675 1.70327 1.78484 1.85194 1.94124 1.95512 1.95644 1.98037 1.98867 2.03679 2.05667 2.07237 2.25062 2.26350 2.28770 2.34806 2.35582 2.56261 2.56534 2.57235 2.62108 2.78597 2.83943 3.08926 3.12065 3.13362 3.15897 3.20473 3.24192 3.29011 3.29199 3.43861 3.59369 3.66201 3.75273 3.77204 3.79159 3.79924 3.80340 3.82176 3.82934 3.85677 3.87463 3.87877 3.88846 3.96295 3.97062 4.08332 4.24322 4.26102 4.37846 4.63057 4.64319 4.96358 4.96896 5.05057 5.33094 5.36341 5.49559 5.58255 5.58681 5.73568 6.27708 6.28286 6.30822 6.35700 6.38059 6.39269 6.43099 6.56628 6.58295 14.53033 49.84186 49.87362 49.92399 66.81862 66.81972 66.82760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.929063 -0.419310 -0.420547 -0.427538 -0.849823 0.562018 0.574975 0.339289 -0.644688 0.335143 0.333519 -0.649599 0.337498 -0.00000 -3.18237571e+00 1.75854139e-01 -5.41186632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0888 0.4470 -1.3756 8.2171 -46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742 -11.0021 18.2273 -7.2252 2.3034 4.4094 2.6742 -9.2694 7.5986 -3.8340 -43.5468 -11.9692 -9.0958 -9.8554 4.4018 -2.4829 -7.9591 -556.8324 -243.4804 -133.3272 40.1084 37.6398 7.4134 3.5189 -2.7631 5.1155 -139.4565 -104.7194 -80.3900 23.3415 25.1680 -5.9756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -554.1408434 4.126E-9 1.524E-4 9.0063283,-7.2764078,-1.7299206,1.2354457,-8.7930223,3.1571789 C01 [X(B1F3H6O3)] 0.2369387 3.2221906 -0.1125632 0.000228116 -0.000021887 -0.000029735 0.000130003 0.000018581 0.000020761 -0.000072455 0.000113467 0.000128676 -0.000106669 -0.000052284 0.000067832 0.000005425 0.000123295 -0.000513208 -0.000206663 0.000340494 0.000175358 0.000017414 -0.000361769 0.000116502 0.000060884 -0.000055836 -0.000037776 -0.000079825 -0.000088583 0.000117128 0.000117404 0.000020811 -0.000268907 0.000034392 0.000013615 0.000152191 -0.000009306 -0.000060659 0.000012465 -0.000118719 0.000010755 0.000058712 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4489,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; Gaussian 16 GINC-CIBELES2-075 LAMSABHI Optimization 3Agua-BF3/ CONF3 water EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4488,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; Optimization 3Agua-BF3/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.4029 1.3973 1.3981 1.5133 1.0147 1.0153 1.5745 1.57 0.967 0.9673 0.9671 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.4236 110.5607 109.9598 111.6629 107.1286 106.9814 114.3659 114.7005 109.394 110.2063 109.9779 105.084 110.7602 108.9477 105.1017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 5 5 5 5 6 7 6 7 12 9 12 9 4 3 4 3 -1 -1 -2 -2 179.6652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.699 180.3258 178.3902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 6 6 1 1 7 7 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 -67.6157 59.9418 172.3567 -60.0857 52.489 -179.9535 85.4651 -30.1125 -143.9054 100.5169 -134.5511 -19.524 95.08 -149.8929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00108 0.00123 0.00157 0.00605 0.00921 0.01030 0.01696 0.01867 0.02200 0.02469 0.02586 0.02871 0.03104 0.03369 0.06457 0.07409 0.08512 0.08606 0.09665 0.09731 0.13291 0.17823 0.19072 0.28316 0.29185 0.33326 0.37301 0.38477 0.40253 0.51973 0.52013 0.52189 0.52307 Angle between quadratic step and forces= 67.22 degrees. 1 2 3 4 0.05041511 0.00153219 0.00000109 0.00000000 0.00141380 0.00004177 0.00004176 0.00004176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.65107 2.64052 2.64204 2.85967 1.91746 1.91859 2.97529 2.96682 1.82739 1.82786 1.82763 1.82784 1.92726 1.92965 1.91916 1.94889 1.86975 1.86718 1.99606 2.00190 1.90928 1.92346 1.91948 1.83406 1.93313 1.90150 1.83437 3.13575 3.15379 3.14728 3.11350 -1.18012 1.04618 3.00819 -1.04869 0.91611 -3.14078 1.49165 -0.52556 -2.51162 1.75435 -2.34836 -0.34076 1.65946 -2.61612 -0.00008 0.00009 -0.00009 -0.00008 -0.00024 -0.00028 -0.00013 -0.00008 0.00003 -0.00028 -0.00010 -0.00010 0.00010 -0.00007 -0.00008 0.00003 -0.00027 0.00028 0.00018 -0.00024 0.00011 -0.00009 0.00010 -0.00002 0.00003 -0.00013 0.00004 -0.00039 0.00003 0.00012 -0.00015 0.00000 0.00010 0.00009 0.00018 0.00004 0.00014 -0.00004 -0.00003 0.00016 0.00017 0.00010 0.00000 0.00012 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00068 -0.00018 -0.00187 -0.00066 -0.00069 -0.00235 -0.00065 -0.00010 -0.00050 -0.00031 -0.00009 0.00106 -0.00206 0.00131 -0.00021 -0.00262 0.00258 0.00499 0.00595 0.00482 0.00199 0.01484 -0.00030 -0.00183 -0.00799 -0.00090 -0.01922 0.01920 0.00302 -0.01334 0.06221 0.07929 0.06175 0.07883 0.06201 0.07909 0.01877 0.00478 0.03939 0.02540 0.05522 0.04498 0.03637 0.02612 0.00007 0.00068 -0.00018 -0.00187 -0.00066 -0.00069 -0.00235 -0.00065 -0.00010 -0.00050 -0.00031 -0.00009 0.00106 -0.00206 0.00131 -0.00021 -0.00262 0.00258 0.00485 0.00583 0.00478 0.00196 0.01482 -0.00035 -0.00182 -0.00798 -0.00087 -0.01921 0.01920 0.00298 -0.01329 0.06224 0.07925 0.06179 0.07879 0.06205 0.07906 0.01873 0.00470 0.03947 0.02544 0.05528 0.04501 0.03634 0.02607 2.65114 2.64119 2.64186 2.85779 1.91679 1.91790 2.97294 2.96617 1.82729 1.82736 1.82732 1.82775 1.92832 1.92759 1.92047 1.94868 1.86713 1.86976 2.00091 2.00773 1.91407 1.92542 1.93429 1.83371 1.93131 1.89352 1.83350 3.11654 3.17299 3.15026 3.10020 -1.11787 1.12543 3.06998 -0.96990 0.97815 -3.06173 1.51038 -0.52086 -2.47215 1.77979 -2.29309 -0.29575 1.69579 -2.59006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000144 0.159891 0.050444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.809404e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.2956685029 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0104701051 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402887 0.000000 1.397301 2.299704 0.000000 1.398106 2.302274 2.312889 0.000000 1.513270 2.389029 2.342636 2.341052 0.000000 2.141614 2.734346 3.252008 2.571726 1.014674 0.000000 2.145879 2.685183 2.631246 3.257074 1.015274 1.656655 0.000000 4.134511 4.626207 5.282033 4.053094 3.067199 2.119754 3.548661 0.000000 3.512899 3.714442 3.645707 4.762259 2.585013 3.073182 1.569976 4.633640 0.000000 3.900110 4.289193 3.700513 5.144190 3.052888 3.702792 2.109374 5.277079 0.967261 0.000000 3.652272 3.518575 3.741687 4.995651 3.062163 3.561401 2.106589 5.233865 0.967139 1.535526 0.000000 3.494842 3.782587 4.746703 3.522155 2.589110 1.574455 3.082579 0.967013 4.226485 4.965197 4.686244 0.000000 3.574073 3.788229 4.912005 3.276267 3.042346 2.098443 3.712458 1.535599 4.985297 5.720633 5.362070 0.967251 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.9595,-.0412,.002;.9574,.0563,1.4015;1.6533,1.0333,-.5606;1.4919,-1.2686,-.4039;-.4587,.0204,-.5223;-1.0302,-.7819,-.2789;-.9593,.8732,-.2923;-2.4063,-2.3439,-.6785;-1.7543,2.1893,.0252;-1.5612,2.8649,-.6396;-1.4495,2.5656,.8624;-1.9103,-2.0338,.0914;-1.3274,-2.7684,.3284; 1.8309503 1.6948043 1.0782636 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. One-electron integral symmetry used in STVInt NBasis= 190 RedAO= T EigKep= 2.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140843384622 -554.140843385 1 5.523832477835e+02 -2.014061393930e+03 5.592430282833e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.81D+01 1.17D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.34D+00 1.82D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.60D-02 3.36D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 7.45D-05 1.28D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.67D-07 7.02D-05. 27 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 3.21D-10 1.88D-06. 6 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 4.19D-13 9.75D-08. 1 vectors produced by pass 7 Test12= 1.17D-14 2.38D-09 XBig12= 5.79D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 229 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.547 0.089 51.293 -0.327 -0.089 44.684 43.632 0.062 48.922 0.019 -0.176 43.888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT895.600S Mon Apr 24 21:58:11 2023 -24.64749 -24.64718 -24.64518 -19.17169 -19.15197 -19.15160 -6.86846 -1.20505 -1.16179 -1.15888 -1.07143 -1.03943 -1.03345 -0.59302 -0.59017 -0.55138 -0.55110 -0.53322 -0.50853 -0.49967 -0.44433 -0.42426 -0.42170 -0.41592 -0.40542 -0.39761 -0.38994 -0.37299 -0.36709 -0.35121 -0.34451 -0.00527 0.01832 0.02795 0.03694 0.07731 0.10379 0.11195 0.12157 0.13066 0.14272 0.15723 0.16333 0.18184 0.18658 0.19671 0.19939 0.20842 0.22659 0.23140 0.23547 0.25112 0.25886 0.26418 0.27579 0.27995 0.29356 0.30067 0.30603 0.32448 0.32923 0.33497 0.34843 0.35137 0.35962 0.37941 0.41820 0.47611 0.48202 0.49726 0.50099 0.50996 0.52451 0.53303 0.54621 0.57241 0.64812 0.65580 0.73606 0.92239 0.93037 0.94054 0.95348 0.96396 0.99324 1.00655 1.01974 1.02179 1.07788 1.14812 1.22269 1.23689 1.26622 1.28225 1.29432 1.31932 1.32575 1.34814 1.35509 1.36208 1.37097 1.38863 1.42000 1.42247 1.43262 1.44639 1.47082 1.48352 1.50476 1.53975 1.59097 1.60807 1.66675 1.70327 1.78484 1.85194 1.94124 1.95512 1.95644 1.98037 1.98867 2.03679 2.05667 2.07237 2.25062 2.26350 2.28770 2.34806 2.35582 2.56261 2.56534 2.57235 2.62108 2.78597 2.83943 3.08926 3.12065 3.13362 3.15897 3.20473 3.24192 3.29011 3.29199 3.43861 3.59369 3.66201 3.75273 3.77204 3.79159 3.79924 3.80340 3.82176 3.82934 3.85677 3.87463 3.87877 3.88846 3.96295 3.97062 4.08332 4.24322 4.26102 4.37846 4.63057 4.64319 4.96358 4.96896 5.05057 5.33094 5.36341 5.49559 5.58255 5.58681 5.73568 6.27708 6.28286 6.30822 6.35700 6.38059 6.39269 6.43099 6.56628 6.58295 14.53033 49.84186 49.87362 49.92399 66.81862 66.81972 66.82760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.929063 -0.419310 -0.420547 -0.427538 -0.849823 0.562018 0.574975 0.339289 -0.644688 0.335143 0.333519 -0.649600 0.337498 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.929063 -0.419310 -0.420547 -0.427538 0.287170 0.023975 0.027188 -0.00000 -3.18237575e+00 1.75854112e-01 -5.41186591e-01 4.65471091e+01 8.94970920e-02 5.12927948e+01 -3.27259611e-01 -8.93871462e-02 4.46844739e+01 -22.3231 -0.0011 -0.0005 0.0009 5.0937 17.8278 27.6647 56.5877 66.6700 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 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 26.9164 56.5201 66.4239 78.5761 173.1501 182.1546 228.2435 232.3074 332.4279 344.5598 369.1660 388.9709 418.0939 435.7761 495.9577 504.1935 511.6517 735.9930 885.5234 901.3851 1018.4151 1022.5457 1115.0359 1286.4858 1598.2274 1603.3021 1701.1168 2770.5368 2871.8481 3765.1776 3767.8363 3842.3724 3844.9707 9.5113 5.1100 5.0559 6.8773 1.0409 1.0351 6.4809 8.3645 3.7978 2.4047 1.2118 1.8973 1.4102 1.2146 7.4381 7.3634 5.2558 12.5435 1.1102 7.5984 7.0329 4.8975 1.1610 1.1982 1.0841 1.0813 1.0635 1.1160 1.0516 1.0459 1.0459 1.0822 1.0820 0.0041 0.0096 0.0131 0.0250 0.0184 0.0202 0.1989 0.2660 0.2473 0.1682 0.0973 0.1691 0.1452 0.1359 1.0779 1.1029 0.8107 4.0033 0.5129 3.6374 4.2977 3.0171 0.8505 1.1684 1.6316 1.6376 1.8133 5.0473 5.1102 8.7356 8.7483 9.4136 9.4242 1.6633 21.0552 12.6993 3.2334 99.1661 121.8542 13.5882 35.5757 43.4419 188.5514 417.5350 46.5469 36.5313 213.3200 1.5753 76.3963 65.7293 4.9389 90.9482 609.5690 397.5359 500.8120 548.9361 98.6122 50.3156 232.3524 123.6182 3508.0079 1498.0995 70.2849 71.4290 207.4611 209.1726 -0.01 0.03 0.00 0.00 0.36 -0.02 0.07 -0.16 -0.25 -0.12 -0.11 0.27 -0.02 0.02 0.00 0.01 -0.02 -0.09 -0.04 -0.01 0.10 0.12 -0.05 -0.36 0.02 -0.03 0.29 -0.05 0.00 0.30 0.18 -0.11 0.26 0.05 -0.11 -0.29 0.08 -0.10 -0.33 -0.10 0.01 -0.03 -0.23 0.00 -0.03 -0.11 0.04 0.03 -0.01 0.03 0.01 -0.06 -0.05 -0.13 -0.04 -0.05 -0.07 -0.03 -0.03 -0.11 0.03 -0.19 0.19 0.30 0.12 0.06 0.32 0.09 0.04 0.63 -0.01 -0.00 0.16 -0.15 0.09 0.33 -0.07 -0.09 -0.03 -0.01 0.02 0.04 -0.07 0.02 0.08 -0.08 0.03 -0.21 -0.07 -0.05 -0.05 0.16 0.08 -0.04 0.14 0.03 -0.03 0.17 0.08 0.18 -0.08 0.07 -0.12 0.17 -0.10 -0.07 0.15 -0.10 -0.33 0.26 -0.06 0.29 -0.09 0.01 0.58 0.03 -0.30 -0.02 0.01 0.07 0.23 0.01 0.07 -0.20 0.07 -0.05 0.02 0.05 -0.01 -0.09 -0.09 0.28 -0.07 -0.11 0.23 -0.07 -0.05 0.16 0.10 -0.12 -0.35 0.15 0.17 -0.15 0.37 0.04 -0.22 0.10 0.24 -0.16 -0.12 -0.22 -0.17 -0.16 -0.24 -0.12 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.56 -0.34 -0.23 -0.00 0.02 0.01 -0.03 0.00 -0.01 0.05 0.03 -0.01 0.01 0.01 -0.02 -0.12 0.14 0.69 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.01 -0.01 -0.01 0.03 -0.57 -0.19 -0.32 0.59 0.28 -0.32 -0.00 0.00 -0.01 0.01 -0.01 -0.06 0.12 -0.01 -0.03 -0.08 0.01 -0.05 0.17 -0.04 0.00 0.16 0.02 -0.01 0.03 -0.00 -0.09 0.06 0.03 -0.06 0.05 -0.04 -0.04 -0.21 -0.33 0.10 -0.18 0.32 0.08 -0.22 0.32 0.07 -0.17 0.34 0.06 -0.20 -0.29 0.07 -0.23 -0.31 0.12 -0.01 -0.14 0.00 -0.03 -0.13 -0.00 -0.23 -0.07 -0.13 0.25 -0.07 0.13 -0.01 -0.19 0.00 -0.10 -0.19 0.05 0.08 -0.20 -0.03 0.13 0.32 -0.06 -0.17 0.28 0.08 -0.18 0.26 0.06 -0.12 0.31 0.04 0.19 0.27 -0.08 0.18 0.25 -0.11 0.02 0.00 0.01 0.21 -0.00 0.00 -0.09 0.11 0.09 -0.13 -0.08 0.09 0.06 -0.04 -0.22 0.06 -0.06 -0.28 -0.01 -0.09 -0.29 -0.32 -0.26 0.30 -0.07 0.07 -0.00 0.05 0.22 0.18 0.32 -0.34 0.04 0.01 -0.01 -0.02 -0.17 -0.08 0.23 0.01 -0.00 -0.00 0.04 -0.10 0.00 -0.08 0.03 -0.06 0.04 -0.02 0.11 0.02 0.16 -0.07 -0.09 0.28 -0.06 0.11 0.24 -0.06 0.25 -0.20 -0.13 0.06 -0.05 -0.00 -0.35 0.12 0.05 -0.26 0.08 0.05 -0.10 -0.05 0.04 0.50 0.34 -0.21 0.00 -0.00 0.00 0.01 0.02 0.00 0.02 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.04 0.00 -0.05 0.01 0.10 -0.03 -0.01 -0.14 0.38 0.17 -0.31 -0.07 0.02 -0.02 0.20 0.09 0.13 0.46 -0.42 -0.01 -0.05 -0.00 0.04 0.34 0.20 -0.28 -0.01 0.03 0.01 -0.02 -0.10 0.03 0.01 -0.04 -0.10 0.04 0.06 0.05 -0.02 0.12 0.05 -0.00 0.09 -0.08 -0.09 0.11 0.01 -0.32 -0.25 0.28 -0.06 -0.01 -0.02 0.39 -0.08 0.03 0.52 -0.40 -0.05 0.03 -0.00 -0.04 -0.15 -0.06 0.21 0.02 0.04 -0.02 -0.02 -0.07 -0.01 -0.00 0.05 -0.05 -0.04 -0.01 0.06 0.03 0.03 -0.01 0.14 0.01 0.17 0.01 0.02 -0.03 0.24 0.58 -0.34 0.00 0.00 -0.01 -0.05 0.05 0.03 0.02 -0.05 0.01 0.03 -0.03 0.05 -0.46 -0.44 -0.02 0.02 0.00 -0.03 0.01 -0.02 -0.04 0.00 0.04 0.01 -0.01 -0.03 0.04 0.00 0.01 -0.03 0.04 -0.03 -0.06 -0.04 -0.07 0.22 0.09 0.02 -0.06 -0.04 0.00 0.05 0.61 -0.54 -0.32 -0.01 0.34 -0.12 -0.02 -0.00 0.01 0.11 0.07 -0.08 -0.08 0.11 0.19 0.09 -0.08 0.29 0.04 -0.18 -0.14 -0.09 0.30 -0.05 -0.00 -0.13 -0.27 0.07 -0.19 -0.21 -0.12 -0.27 -0.12 0.17 0.13 -0.15 0.02 0.01 0.04 0.12 -0.22 -0.16 -0.30 0.38 -0.01 -0.02 0.00 0.03 0.08 0.03 -0.11 0.13 -0.14 0.15 -0.10 0.16 0.19 -0.25 -0.08 -0.04 0.02 -0.14 -0.23 0.30 0.19 -0.04 0.20 0.30 -0.12 0.33 0.20 0.05 0.09 0.16 -0.11 -0.06 0.01 0.01 0.32 -0.18 -0.08 0.18 -0.02 -0.06 -0.01 -0.05 0.03 -0.20 -0.20 0.02 0.17 0.10 0.03 -0.14 -0.09 0.05 0.05 0.18 -0.17 -0.17 -0.02 -0.00 0.23 -0.18 0.13 0.19 -0.20 0.02 0.14 -0.24 -0.02 -0.13 -0.40 0.20 -0.01 0.03 0.00 -0.09 0.09 0.05 -0.01 -0.01 0.02 -0.05 0.02 -0.02 0.43 0.38 -0.09 -0.18 0.00 -0.05 0.02 -0.03 -0.38 -0.17 -0.30 0.16 -0.13 0.34 0.12 0.44 -0.02 0.14 0.36 -0.00 -0.05 0.40 -0.03 -0.00 -0.01 -0.07 0.02 -0.03 0.02 0.01 0.04 0.00 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.01 0.06 0.03 -0.03 0.05 -0.02 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.04 -0.02 -0.26 0.35 0.66 0.32 0.25 -0.38 -0.09 -0.05 0.06 -0.01 -0.01 0.02 0.12 -0.11 -0.04 -0.03 0.08 -0.01 0.01 -0.00 -0.03 -0.02 0.00 0.06 0.63 -0.01 0.27 -0.04 -0.01 -0.16 -0.11 -0.10 0.04 -0.08 0.10 0.02 -0.20 0.03 -0.04 0.07 -0.08 -0.14 -0.32 -0.26 0.42 0.03 0.03 -0.01 0.03 -0.02 -0.03 -0.11 0.08 0.04 0.05 -0.12 0.00 0.01 0.03 -0.00 0.02 0.03 -0.02 -0.23 -0.04 0.63 0.01 -0.01 -0.22 0.08 0.10 -0.08 0.04 -0.07 -0.05 0.02 -0.01 0.01 -0.24 0.07 -0.34 -0.02 0.10 -0.49 0.04 0.06 -0.04 0.00 -0.00 0.02 0.06 -0.07 -0.04 -0.06 0.08 -0.00 0.01 -0.00 0.01 -0.05 -0.05 0.01 -0.01 0.53 0.04 0.00 -0.02 -0.03 -0.07 -0.12 0.05 0.07 -0.16 -0.05 0.01 0.00 -0.01 0.33 -0.08 0.47 -0.35 -0.10 -0.39 -0.06 -0.08 0.05 0.01 0.00 0.01 0.02 -0.05 -0.03 -0.07 0.07 0.01 -0.01 0.00 -0.01 0.07 0.07 -0.01 -0.06 -0.01 0.06 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.06 0.19 0.03 0.55 0.11 -0.14 0.75 -0.06 -0.06 0.04 -0.00 0.00 -0.02 -0.08 0.09 0.05 0.08 -0.10 -0.00 -0.01 0.00 -0.01 0.04 0.05 0.01 0.01 0.12 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.05 0.00 -0.52 0.18 -0.39 0.58 0.17 0.38 0.03 0.06 -0.03 -0.01 -0.01 -0.01 0.01 0.04 0.04 0.06 -0.02 -0.02 0.01 -0.01 0.01 -0.05 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.13 0.09 -0.01 -0.10 -0.07 0.03 -0.23 0.45 -0.04 0.02 0.04 0.01 -0.17 -0.28 -0.34 -0.12 -0.39 0.22 0.00 -0.05 -0.02 0.19 0.27 0.38 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.05 -0.05 -0.01 -0.01 -0.01 -0.02 -0.22 0.42 -0.03 -0.02 -0.05 -0.01 0.17 0.31 0.37 0.13 0.42 -0.24 -0.00 -0.04 -0.02 0.20 0.27 0.36 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 0.00 0.54 -0.44 -0.05 0.55 0.39 -0.09 -0.04 0.06 -0.00 -0.00 0.01 0.00 -0.02 -0.09 -0.09 -0.02 -0.10 0.05 -0.01 -0.00 -0.00 0.07 0.07 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.00 0.35 0.50 -0.16 -0.38 0.65 0.18 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.02 0.44 0.61 -0.17 0.32 -0.53 -0.13 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.13 0.47 -0.51 0.21 0.25 0.63 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.00 -0.00 -0.00 0.36 0.19 0.54 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 -0.45 0.54 -0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.07 -0.14 -0.49 0.48 0.22 0.28 0.61 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.38 0.24 0.58 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.05 0.40 -0.51 0.16 5 9 9 9 8 1 1 1 8 1 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 122.03621 985.68550 1064.86701 1673.74768 0.99855 0.0529 0.00946 -0.05296 0.99858 0.00592 -0.00913 -0.00641 0.99994 asymmetric 1 0.08787 0.08134 0.05175 1.83095 1.69480 1.07826 224753.6 38.73 81.32 95.57 113.05 249.12 262.08 328.39 334.24 478.29 495.74 531.15 559.64 601.54 626.98 713.57 725.42 736.15 1058.93 1274.07 1296.89 1465.27 1471.22 1604.29 1850.97 2299.49 2306.79 2447.53 3986.18 4131.95 5417.25 5421.08 5528.32 5532.06 0.085604 0.096906 0.097850 0.047689 -554.055239 -554.043938 -554.042994 -554.093155 60.809 37.013 105.572 0.000 0.000 0.000 0.889 2.981 40.312 0.889 2.981 28.953 59.032 31.051 36.307 1 0.593 1.984 6.045 2 0.596 1.975 4.575 3 0.598 1.970 4.257 4 0.600 1.964 3.926 5 0.627 1.876 2.401 6 0.630 1.864 2.306 7 0.651 1.798 1.893 8 0.653 1.792 1.861 9 0.714 1.611 1.248 10 0.723 1.586 1.191 11 0.741 1.536 1.083 12 0.757 1.494 1.004 13 0.781 1.431 0.898 14 0.796 1.392 0.840 15 0.852 1.259 0.668 16 0.859 1.241 0.648 17 0.867 1.224 0.630 0.116056e-21 -21.935334 -50.507973 0.275289e+18 17.439789 40.156598 0.461606e-35 -35.335728 -81.363522 1 0.769343e+01 0.886120 2.040366 2 0.365505e+01 0.562893 1.296109 3 0.310641e+01 0.492259 1.133469 4 0.262152e+01 0.418552 0.963753 5 0.116267e+01 0.065457 0.150721 6 0.110181e+01 0.042108 0.096958 7 0.863591e+00 -0.063692 -0.146656 8 0.846975e+00 -0.072130 -0.166085 9 0.561223e+00 -0.250864 -0.577636 10 0.537344e+00 -0.269747 -0.621116 11 0.493443e+00 -0.306763 -0.706348 12 0.461893e+00 -0.335459 -0.772422 13 0.420586e+00 -0.376145 -0.866106 14 0.398027e+00 -0.400088 -0.921236 15 0.332572e+00 -0.478115 -1.100899 16 0.324756e+00 -0.488442 -1.124680 17 0.317884e+00 -0.497732 -1.146070 0.109495e+05 4.039395 9.301050 1 0.820966e+01 0.914325 2.105311 2 0.418909e+01 0.622120 1.432483 3 0.364640e+01 0.561864 1.293739 4 0.316877e+01 0.500891 1.153344 5 0.176563e+01 0.246899 0.568505 6 0.170996e+01 0.232985 0.536468 7 0.149789e+01 0.175481 0.404059 8 0.148355e+01 0.171301 0.394436 9 0.125165e+01 0.097482 0.224460 10 0.123399e+01 0.091311 0.210251 11 0.120249e+01 0.080080 0.184391 12 0.118069e+01 0.072138 0.166103 13 0.115337e+01 0.061969 0.142688 14 0.113908e+01 0.056555 0.130222 15 0.110050e+01 0.041591 0.095767 16 0.109621e+01 0.039894 0.091859 17 0.109249e+01 0.038419 0.088464 0.100000e+01 0.000000 0.000000 0.529891e+08 7.724187 17.785598 0.474469e+06 5.676207 13.069951 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0888 0.4470 -1.3756 8.2171 -46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742 -11.0021 18.2273 -7.2252 2.3034 4.4094 2.6742 -9.2694 7.5986 -3.8340 -43.5468 -11.9692 -9.0958 -9.8554 4.4018 -2.4829 -7.9591 -556.8324 -243.4804 -133.3272 40.1084 37.6398 7.4134 3.5189 -2.7631 5.1155 -139.4565 -104.7194 -80.3900 23.3415 25.1680 -5.9756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -554.1408434 1.044E-9 1.524E-4 0.0856041 0.0969055 -554.0439379 -554.0429937 -554.0931545 9.0063285,-7.2764076,-1.7299208,1.2354459,-8.7930224,3.157179 C01 [X(B1F3H6O3)] 0.2369387 3.2221906 -0.1125632 2.2754834 0.0383514 0.0152811 0.0084258 2.4302511 -0.0298285 0.0219864 0.0148621 2.2835877 -0.880398 -0.1073469 -0.3321891 -0.0779941 -0.6643008 -0.0833282 -0.3362078 -0.1176881 -0.977512 -0.6929199 -0.1089725 0.2366939 -0.0959411 -0.705917 0.2145128 0.2348064 0.2165325 -1.1015003 -1.1078653 0.2906081 0.1137541 0.2814904 -0.7792654 -0.05237 0.1171194 -0.0710638 -0.6102633 -1.2277996 0.0174935 0.3483107 0.004846 -1.5137418 0.0151838 0.3468589 0.025794 -0.994569 0.7950746 0.3125522 -0.4590915 0.3065839 0.5367791 -0.3407145 -0.4803143 -0.3636391 0.9938087 1.1226089 -0.5582622 -0.241923 -0.5319614 0.7221614 0.2100265 -0.2263788 0.2097802 0.4899316 0.3260395 -0.0229385 0.0048868 0.0123943 0.435028 -0.0191661 0.0225306 -0.0105885 0.4129596 -0.9187173 0.2771932 0.0475961 0.2784053 -0.9129908 -0.093604 0.0332343 -0.0811519 -0.7077415 0.3504958 -0.0093927 0.0546969 -0.0219644 0.4379486 0.0286014 0.0191104 0.013515 0.380283 0.3492211 -0.0337609 0.0131657 -0.0368855 0.4235113 -0.011631 0.0522819 -0.0042565 0.4014844 -0.7244626 -0.1221153 0.1574755 -0.1248072 -0.8121538 0.1745983 0.1812019 0.183691 -1.0079939 0.3332392 0.0265904 0.0413427 -0.002592 0.4026902 -0.0122804 0.0137708 -0.0157867 0.4375251 48.9123406|-0.8041184|46.4715821|-3.0785651|-0.1354934|47.1404551 0.000228106 -0.000021900 -0.000029751 0.000129993 0.000018581 0.000020750 -0.000072465 0.000113459 0.000128700 -0.000106649 -0.000052293 0.000067828 0.000005438 0.000123315 -0.000513191 -0.000206653 0.000340501 0.000175342 0.000017399 -0.000361760 0.000116506 0.000060888 -0.000055832 -0.000037772 -0.000079828 -0.000088588 0.000117131 0.000117404 0.000020809 -0.000268914 0.000034398 0.000013618 0.000152195 -0.000009318 -0.000060655 0.000012465 -0.000118714 0.000010746 0.000058711 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4489,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4488,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-BF3/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.2956685029 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0104701051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402887 0.000000 1.397301 2.299704 0.000000 1.398106 2.302274 2.312889 0.000000 1.513270 2.389029 2.342636 2.341052 0.000000 2.141614 2.734346 3.252008 2.571726 1.014674 0.000000 2.145879 2.685183 2.631246 3.257074 1.015274 1.656655 0.000000 4.134511 4.626207 5.282033 4.053094 3.067199 2.119754 3.548661 0.000000 3.512899 3.714442 3.645707 4.762259 2.585013 3.073182 1.569976 4.633640 0.000000 3.900110 4.289193 3.700513 5.144190 3.052888 3.702792 2.109374 5.277079 0.967261 0.000000 3.652272 3.518575 3.741687 4.995651 3.062163 3.561401 2.106589 5.233865 0.967139 1.535526 0.000000 3.494842 3.782587 4.746703 3.522155 2.589110 1.574455 3.082579 0.967013 4.226485 4.965197 4.686244 0.000000 3.574073 3.788229 4.912005 3.276267 3.042346 2.098443 3.712458 1.535599 4.985297 5.720633 5.362070 0.967251 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.9595,-.0412,.002;.9574,.0563,1.4015;1.6533,1.0333,-.5606;1.4919,-1.2686,-.4039;-.4587,.0204,-.5223;-1.0302,-.7819,-.2789;-.9593,.8732,-.2923;-2.4063,-2.3439,-.6785;-1.7543,2.1893,.0252;-1.5612,2.8649,-.6396;-1.4495,2.5656,.8624;-1.9103,-2.0338,.0914;-1.3274,-2.7684,.3284; 1.8309503 1.6948043 1.0782636 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. One-electron integral symmetry used in STVInt NBasis= 190 RedAO= T EigKep= 2.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140843384621 -554.140843385 1 5.523832489821e+02 -2.014061395711e+03 5.592430288659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. Fock matrices will be formed incrementally for 20 cycles. PT34.300S Mon Apr 24 21:58:16 2023 -24.64749 -24.64718 -24.64518 -19.17169 -19.15197 -19.15160 -6.86846 -1.20505 -1.16179 -1.15888 -1.07143 -1.03943 -1.03345 -0.59302 -0.59017 -0.55138 -0.55110 -0.53322 -0.50853 -0.49967 -0.44433 -0.42426 -0.42170 -0.41592 -0.40542 -0.39761 -0.38994 -0.37299 -0.36709 -0.35121 -0.34451 -0.00527 0.01832 0.02795 0.03694 0.07731 0.10379 0.11195 0.12157 0.13066 0.14272 0.15723 0.16333 0.18184 0.18658 0.19671 0.19939 0.20842 0.22659 0.23140 0.23547 0.25112 0.25886 0.26418 0.27579 0.27995 0.29356 0.30067 0.30603 0.32448 0.32923 0.33497 0.34843 0.35137 0.35962 0.37941 0.41820 0.47611 0.48202 0.49726 0.50099 0.50996 0.52451 0.53303 0.54621 0.57241 0.64812 0.65580 0.73606 0.92239 0.93037 0.94054 0.95348 0.96396 0.99324 1.00655 1.01974 1.02179 1.07788 1.14812 1.22269 1.23689 1.26622 1.28225 1.29432 1.31932 1.32575 1.34814 1.35509 1.36208 1.37097 1.38863 1.42000 1.42247 1.43262 1.44639 1.47082 1.48352 1.50476 1.53975 1.59097 1.60807 1.66675 1.70327 1.78484 1.85194 1.94124 1.95512 1.95644 1.98037 1.98867 2.03679 2.05667 2.07237 2.25062 2.26350 2.28770 2.34806 2.35582 2.56261 2.56534 2.57235 2.62108 2.78597 2.83943 3.08926 3.12065 3.13362 3.15897 3.20473 3.24192 3.29011 3.29199 3.43861 3.59369 3.66201 3.75273 3.77204 3.79159 3.79924 3.80340 3.82176 3.82934 3.85677 3.87463 3.87877 3.88846 3.96295 3.97062 4.08332 4.24322 4.26102 4.37846 4.63057 4.64319 4.96358 4.96896 5.05057 5.33094 5.36341 5.49559 5.58255 5.58681 5.73568 6.27708 6.28286 6.30822 6.35700 6.38059 6.39269 6.43099 6.56628 6.58295 14.53033 49.84186 49.87362 49.92399 66.81862 66.81972 66.82760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.929063 -0.419310 -0.420547 -0.427538 -0.849823 0.562018 0.574975 0.339289 -0.644688 0.335143 0.333519 -0.649599 0.337498 -0.00000 -8.0888 0.4470 -1.3756 8.2171 -46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742 -11.0021 18.2273 -7.2252 2.3034 4.4094 2.6742 -9.2694 7.5987 -3.8340 -43.5468 -11.9692 -9.0958 -9.8554 4.4018 -2.4829 -7.9591 -556.8324 -243.4804 -133.3272 40.1084 37.6398 7.4134 3.5189 -2.7631 5.1155 -139.4565 -104.7194 -80.3900 23.3415 25.1680 -5.9756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-075 LAMSABHI 24-Apr-2023 0 Wavefunction 3Agua-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1408434 RMSD=1.004e-09 Dipole=0.2369387,3.2221907,-0.1125631 Quadrupole=9.0063284,-7.2764079,-1.7299205,1.2354458,-8.7930223,3.1571789 PG=C01 [X(B1F3H6O3)] 0 0.0073923291 -0.9992709172 0.1551591091 0 -0.8950544 -1.1974075834 -0.9005035353 0 -0.543157754 -1.4488503178 1.3581649209 0 1.2281677489 -1.6232502343 -0.1188066853 0 0.2931287985 0.4775868536 0.3201817834 0 0.8091644222 0.8925878778 -0.4486125842 0 -0.5219426163 1.0470643331 0.525449152 0 2.3331231719 2.0915143595 -1.3050475309 0 -1.7573857344 1.9534910031 0.867348804 0 -1.91584534 1.9562653797 1.8215376965 0 -2.560045555 1.5779027481 0.4800131617 0 1.6198208662 1.5300459603 -1.6383146267 0 2.0630480628 0.8247115373 -2.1298716652 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4488,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 3Agua-BF3/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.2956685029 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0104701051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402887 0.000000 1.397301 2.299704 0.000000 1.398106 2.302274 2.312889 0.000000 1.513270 2.389029 2.342636 2.341052 0.000000 2.141614 2.734346 3.252008 2.571726 1.014674 0.000000 2.145879 2.685183 2.631246 3.257074 1.015274 1.656655 0.000000 4.134511 4.626207 5.282033 4.053094 3.067199 2.119754 3.548661 0.000000 3.512899 3.714442 3.645707 4.762259 2.585013 3.073182 1.569976 4.633640 0.000000 3.900110 4.289193 3.700513 5.144190 3.052888 3.702792 2.109374 5.277079 0.967261 0.000000 3.652272 3.518575 3.741687 4.995651 3.062163 3.561401 2.106589 5.233865 0.967139 1.535526 0.000000 3.494842 3.782587 4.746703 3.522155 2.589110 1.574455 3.082579 0.967013 4.226485 4.965197 4.686244 0.000000 3.574073 3.788229 4.912005 3.276267 3.042346 2.098443 3.712458 1.535599 4.985297 5.720633 5.362070 0.967251 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.9595,-.0412,.002;.9574,.0563,1.4015;1.6533,1.0333,-.5606;1.4919,-1.2686,-.4039;-.4587,.0204,-.5223;-1.0302,-.7819,-.2789;-.9593,.8732,-.2923;-2.4063,-2.3439,-.6785;-1.7543,2.1893,.0252;-1.5612,2.8649,-.6396;-1.4495,2.5656,.8624;-1.9103,-2.0338,.0914;-1.3274,-2.7684,.3284; 1.8309503 1.6948043 1.0782636 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. One-electron integral symmetry used in STVInt NBasis= 190 RedAO= T EigKep= 2.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140843384620 -554.140843385 1 5.523832489821e+02 -2.014061395711e+03 5.592430288659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 8.2395 150.48 0.0379 0.000 30 33 0.19399 31 32 0.66342 31 34 -0.10710 -553.838046828 2 Singlet-A 8.4075 147.47 0.1095 0.000 30 32 0.62844 31 33 0.28761 3 Singlet-A 8.8915 139.44 0.0207 0.000 29 32 0.63686 30 32 -0.16234 31 33 0.24092 4 Singlet-A 9.1239 135.89 0.0039 0.000 28 32 0.19478 29 32 -0.27721 30 32 -0.25272 31 33 0.54949 5 Singlet-A 9.1337 135.74 0.0006 0.000 28 32 0.65969 31 33 -0.17292 6 Singlet-A 9.2185 134.50 0.0015 0.000 30 33 0.62937 31 32 -0.22075 31 34 -0.13663 7 Singlet-A 9.5211 130.22 0.0010 0.000 27 32 0.10674 29 33 -0.11032 30 33 0.19243 31 34 0.65124 8 Singlet-A 9.6099 129.02 0.0038 0.000 27 32 0.66673 31 34 -0.12537 9 Singlet-A 9.6550 128.41 0.0130 0.000 26 32 0.18919 27 32 -0.10127 29 33 -0.12348 30 34 0.61530 31 35 -0.15473 10 Singlet-A 9.6801 128.08 0.0057 0.000 29 33 0.66380 30 34 0.14940 31 34 0.10703 31 35 0.10372 11 Singlet-A 9.6908 127.94 0.0024 0.000 29 33 -0.12796 30 34 0.11952 31 35 0.66280 12 Singlet-A 9.8114 126.37 0.0471 0.000 26 32 0.58392 28 33 -0.29590 30 34 -0.16728 30 35 -0.16433 13 Singlet-A 9.8518 125.85 0.0214 0.000 25 32 -0.21203 26 32 0.10101 29 35 -0.10311 30 35 0.62602 14 Singlet-A 9.8959 125.29 0.0071 0.000 25 32 0.15557 26 32 0.29016 28 33 0.59955 30 34 -0.11843 15 Singlet-A 9.9148 125.05 0.0087 0.000 25 32 0.42798 28 33 -0.11941 29 34 0.45366 29 35 0.12808 30 35 0.21916 16 Singlet-A 10.0329 123.58 0.0019 0.000 28 32 -0.10544 28 34 0.69201 17 Singlet-A 10.0707 123.11 0.0039 0.000 25 32 -0.40847 28 33 0.10690 29 34 0.51589 29 35 -0.15138 18 Singlet-A 10.1965 121.59 0.0026 0.000 23 32 -0.13510 25 32 -0.23393 29 35 0.62607 19 Singlet-A 10.2300 121.20 0.1919 0.000 22 32 0.11693 24 32 0.57153 25 33 -0.14722 28 35 0.33283 20 Singlet-A 10.2742 120.68 0.0484 0.000 22 32 -0.37167 25 33 0.12912 26 33 0.21443 27 33 0.29012 27 34 -0.16953 28 35 0.37688 29 35 -0.11172 PT897.400S Mon Apr 24 22:00:09 2023 -24.64749 -24.64718 -24.64518 -19.17169 -19.15197 -19.15160 -6.86846 -1.20505 -1.16179 -1.15888 -1.07143 -1.03943 -1.03345 -0.59302 -0.59017 -0.55138 -0.55110 -0.53322 -0.50853 -0.49967 -0.44433 -0.42426 -0.42170 -0.41592 -0.40542 -0.39761 -0.38994 -0.37299 -0.36709 -0.35121 -0.34451 -0.00527 0.01832 0.02795 0.03694 0.07731 0.10379 0.11195 0.12157 0.13066 0.14272 0.15723 0.16333 0.18184 0.18658 0.19671 0.19939 0.20842 0.22659 0.23140 0.23547 0.25112 0.25886 0.26418 0.27579 0.27995 0.29356 0.30067 0.30603 0.32448 0.32923 0.33497 0.34843 0.35137 0.35962 0.37941 0.41820 0.47611 0.48202 0.49726 0.50099 0.50996 0.52451 0.53303 0.54621 0.57241 0.64812 0.65580 0.73606 0.92239 0.93037 0.94054 0.95348 0.96396 0.99324 1.00655 1.01974 1.02179 1.07788 1.14812 1.22269 1.23689 1.26622 1.28225 1.29432 1.31932 1.32575 1.34814 1.35509 1.36208 1.37097 1.38863 1.42000 1.42247 1.43262 1.44639 1.47082 1.48352 1.50476 1.53975 1.59097 1.60807 1.66675 1.70327 1.78484 1.85194 1.94124 1.95512 1.95644 1.98037 1.98867 2.03679 2.05667 2.07237 2.25062 2.26350 2.28770 2.34806 2.35582 2.56261 2.56534 2.57235 2.62108 2.78597 2.83943 3.08926 3.12065 3.13362 3.15897 3.20473 3.24192 3.29011 3.29199 3.43861 3.59369 3.66201 3.75273 3.77204 3.79159 3.79924 3.80340 3.82176 3.82934 3.85677 3.87463 3.87877 3.88846 3.96295 3.97062 4.08332 4.24322 4.26102 4.37846 4.63057 4.64319 4.96358 4.96896 5.05057 5.33094 5.36341 5.49559 5.58255 5.58681 5.73568 6.27708 6.28286 6.30822 6.35700 6.38059 6.39269 6.43099 6.56628 6.58295 14.53033 49.84186 49.87362 49.92399 66.81862 66.81972 66.82760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.929063 -0.419310 -0.420547 -0.427538 -0.849823 0.562018 0.574975 0.339289 -0.644688 0.335143 0.333519 -0.649599 0.337498 0.00000 -8.0888 0.4470 -1.3756 8.2171 -46.4564 -17.2270 -42.6795 2.3034 4.4094 2.6742 -11.0021 18.2273 -7.2252 2.3034 4.4094 2.6742 -9.2694 7.5987 -3.8340 -43.5468 -11.9692 -9.0958 -9.8554 4.4018 -2.4829 -7.9591 -556.8324 -243.4804 -133.3272 40.1084 37.6398 7.4134 3.5189 -2.7631 5.1155 -139.4565 -104.7194 -80.3900 23.3415 25.1680 -5.9756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-075 LAMSABHI 24-Apr-2023 0 Electronic spectrum 3Agua-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1408434 RMSD=1.004e-09 PG=C01 [X(B1F3H6O3)] 0 0.0073923291 -0.9992709172 0.1551591091 0 -0.8950544 -1.1974075834 -0.9005035353 0 -0.543157754 -1.4488503178 1.3581649209 0 1.2281677489 -1.6232502343 -0.1188066853 0 0.2931287985 0.4775868536 0.3201817834 0 0.8091644222 0.8925878778 -0.4486125842 0 -0.5219426163 1.0470643331 0.525449152 0 2.3331231719 2.0915143595 -1.3050475309 0 -1.7573857344 1.9534910031 0.867348804 0 -1.91584534 1.9562653797 1.8215376965 0 -2.560045555 1.5779027481 0.4800131617 0 1.6198208662 1.5300459603 -1.6383146267 0 2.0630480628 0.8247115373 -2.1298716652 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0074,-.9993,.1552;-.8951,-1.1974,-.9005;-.5432,-1.4488,1.3582;1.2282,-1.6233,-.1188;.2931,.4776,.3202;.8092,.8926,-.4486;-.5219,1.0471,.5254;2.3331,2.0915,-1.305;-1.7574,1.9535,.8673;-1.9158,1.9563,1.8215;-2.56,1.5779,.48;1.6198,1.53,-1.6383;2.063,.8247,-2.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-BF3/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 327 A 327 472 369 31 31 348.2956685029 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0104701051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402887 0.000000 1.397301 2.299704 0.000000 1.398106 2.302274 2.312889 0.000000 1.513270 2.389029 2.342636 2.341052 0.000000 2.141614 2.734346 3.252008 2.571726 1.014674 0.000000 2.145879 2.685183 2.631246 3.257074 1.015274 1.656655 0.000000 4.134511 4.626207 5.282033 4.053094 3.067199 2.119754 3.548661 0.000000 3.512899 3.714442 3.645707 4.762259 2.585013 3.073182 1.569976 4.633640 0.000000 3.900110 4.289193 3.700513 5.144190 3.052888 3.702792 2.109374 5.277079 0.967261 0.000000 3.652272 3.518575 3.741687 4.995651 3.062163 3.561401 2.106589 5.233865 0.967139 1.535526 0.000000 3.494842 3.782587 4.746703 3.522155 2.589110 1.574455 3.082579 0.967013 4.226485 4.965197 4.686244 0.000000 3.574073 3.788229 4.912005 3.276267 3.042346 2.098443 3.712458 1.535599 4.985297 5.720633 5.362070 0.967251 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.9595,-.0412,.002;.9574,.0563,1.4015;1.6533,1.0333,-.5606;1.4919,-1.2686,-.4039;-.4587,.0204,-.5223;-1.0302,-.7819,-.2789;-.9593,.8732,-.2923;-2.4063,-2.3439,-.6785;-1.7543,2.1893,.0252;-1.5612,2.8649,-.6396;-1.4495,2.5656,.8624;-1.9103,-2.0338,.0914;-1.3274,-2.7684,.3284; 1.8309503 1.6948043 1.0782636 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. One-electron integral symmetry used in STVInt NBasis= 327 RedAO= T EigKep= 8.40D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.143180548303 -554.157239457884 -0.014058909581 -554.171501421346 -0.014261963462 -554.171636550004 -0.000135128657 -554.171644805336 -0.000008255332 -554.171645441331 -0.000000635995 -554.171645474645 -0.000000033314 -554.171645480108 -0.000000005463 -554.171645480132 -0.000000000023 -554.171645480167 -0.000000000035 -554.171645480 10 5.522929802181e+02 -2.014177914740e+03 5.594190145633e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298824 LenY= 1415162222 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. Fock matrices will be formed incrementally for 20 cycles. PT458.200S Mon Apr 24 22:01:06 2023 -24.64545 -24.64515 -24.64319 -19.16957 -19.15155 -19.15119 -6.85763 -1.20092 -1.15837 -1.15556 -1.06921 -1.03829 -1.03204 -0.58950 -0.58786 -0.55014 -0.54984 -0.52986 -0.50528 -0.49658 -0.44355 -0.42348 -0.42007 -0.41486 -0.40474 -0.39670 -0.38896 -0.37222 -0.36659 -0.35125 -0.34459 -0.00594 0.01780 0.02736 0.03627 0.07376 0.09963 0.10953 0.11731 0.12694 0.14012 0.15484 0.16135 0.17509 0.18327 0.18698 0.19504 0.20189 0.21823 0.22079 0.23283 0.23399 0.25108 0.25365 0.26753 0.27637 0.28074 0.28594 0.29539 0.30134 0.31653 0.32413 0.34305 0.34705 0.35563 0.37516 0.38666 0.42300 0.42827 0.44828 0.46156 0.47068 0.47737 0.48562 0.51295 0.52071 0.53274 0.55166 0.57069 0.59546 0.61204 0.63576 0.64058 0.66729 0.67334 0.69342 0.73309 0.73987 0.76125 0.77528 0.82444 0.84787 0.86616 0.88367 0.89401 0.91621 0.94642 0.97467 0.97693 0.98852 1.00666 1.02300 1.03472 1.06105 1.07739 1.10482 1.11714 1.12952 1.14605 1.17043 1.18296 1.19238 1.19671 1.21062 1.21708 1.23371 1.26221 1.27836 1.28760 1.30297 1.30978 1.32898 1.33701 1.34883 1.34958 1.36799 1.37460 1.38500 1.39598 1.41318 1.42569 1.44905 1.45297 1.47803 1.52595 1.52942 1.54165 1.56981 1.58163 1.60200 1.61682 1.63594 1.64087 1.65714 1.68588 1.69560 1.72612 1.74971 1.79237 1.83644 1.86167 1.97415 1.99450 2.01444 2.07419 2.09516 2.16663 2.25523 2.26783 2.27903 2.32941 2.50048 2.54946 2.57465 2.62607 2.66050 2.68994 2.70714 2.72758 2.75884 2.79366 2.82295 2.96220 3.00949 3.07246 3.14091 3.15848 3.21608 3.24867 3.26054 3.27291 3.30419 3.34874 3.35939 3.37997 3.44444 3.44874 3.47689 3.57636 3.62284 3.64278 3.65522 3.66834 3.75659 3.95668 3.98525 4.00742 4.02447 4.03211 4.22070 4.22435 4.24565 4.25635 4.37403 4.55773 4.56104 4.60893 4.62089 4.62162 4.64455 4.64750 4.67919 4.69521 4.72159 4.72607 4.74492 4.75196 4.75484 4.77812 4.78440 4.86904 4.89814 4.94264 4.94855 4.95403 4.99079 5.05686 5.06506 5.09144 5.11292 5.12959 5.14081 5.19905 5.21996 5.23726 5.25543 5.25851 5.32527 5.39608 5.40613 5.41977 5.49512 5.57442 5.58178 5.58901 5.61249 5.62558 5.69963 5.71668 5.71725 5.79100 5.85392 5.91582 6.05398 6.33520 6.34250 6.43265 6.46452 6.49152 6.50134 6.64159 6.64559 6.64668 6.64868 6.65432 6.68738 6.71245 6.73839 6.74769 6.78670 6.87282 6.90553 6.91895 6.93873 6.95454 6.98022 6.98207 7.00914 7.01954 7.13695 7.16056 7.21238 7.33221 7.34938 7.40436 7.40757 7.42060 7.63382 8.01760 8.01928 14.38823 14.39590 14.39928 14.40260 14.41130 14.41415 14.44222 14.46629 14.56698 14.64803 14.65139 14.78220 14.96197 15.05031 15.05281 15.96116 19.31184 19.32653 19.32758 19.35457 19.35599 19.36037 19.37748 19.38812 19.43733 19.44534 19.44667 19.48937 19.56776 19.59962 19.60379 49.97301 49.98181 50.08122 66.97542 67.06473 67.06622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.240147 -0.486728 -0.458396 -0.465792 -1.109765 0.648096 0.658738 0.310838 -0.609826 0.299615 0.298140 -0.636276 0.311209 -0.00000 -8.1409 0.4482 -1.3303 8.2611 -45.8632 -17.6299 -42.4174 2.1982 4.2645 2.5312 -10.5597 17.6736 -7.1139 2.1982 4.2645 2.5312 -10.3392 7.4426 -3.7417 -42.6780 -11.5844 -8.7953 -9.8139 4.3656 -2.3951 -7.6699 -551.7543 -250.6435 -133.0631 38.9577 36.6756 6.8071 2.6914 -2.7432 5.0322 -139.7726 -104.2085 -80.2660 22.7098 24.8839 -5.8325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-CIBELES2-075 LAMSABHI 24-Apr-2023 0 Single Point 3Agua-BF3/ CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1716455 RMSD=2.890e-09 Dipole=0.2264737,3.239628,-0.1305747 Quadrupole=8.6602166,-6.9737952,-1.6864214,1.1647559,-8.5723692,3.0524793 PG=C01 [X(B1F3H6O3)] 0 0.0073923291 -0.9992709172 0.1551591091 0 -0.8950544 -1.1974075834 -0.9005035353 0 -0.543157754 -1.4488503178 1.3581649209 0 1.2281677489 -1.6232502343 -0.1188066853 0 0.2931287985 0.4775868536 0.3201817834 0 0.8091644222 0.8925878778 -0.4486125842 0 -0.5219426163 1.0470643331 0.525449152 0 2.3331231719 2.0915143595 -1.3050475309 0 -1.7573857344 1.9534910031 0.867348804 0 -1.91584534 1.9562653797 1.8215376965 0 -2.560045555 1.5779027481 0.4800131617 0 1.6198208662 1.5300459603 -1.6383146267 0 2.0630480628 0.8247115373 -2.1298716652