Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 5H2O-BF3/ CONF10 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2182;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.278,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070957/Gau-26949.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070957/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=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 1/18=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 1/18=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 5H2O-BF3/ CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0361 1.4807 0.964 0.9887 1.4668 0.9641 0.9624 1.7174 1.7151 1.04 1.5037 0.989 0.9641 0.9633 0.9637 1.3865 1.4005 1.3864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0274 107.1868 104.2829 104.0411 99.3272 104.1505 109.631 113.0285 116.152 102.109 106.309 105.4025 104.3709 101.3929 103.9032 108.1819 110.324 107.0743 109.8087 111.1509 110.2458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 176.4144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1831 180.6863 171.768 182.3015 174.0513 180.9381 175.2866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -110.257 119.9284 138.925 9.1103 -177.3767 -70.4889 -66.0542 40.8336 -18.5518 90.7843 87.5767 -163.0872 -83.4633 166.9957 46.8986 -62.6424 168.648 -71.2184 48.7685 -63.3712 56.7624 176.7493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 556.0741177255 19 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= 258 RedAO= T EigKep= 2.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00184 0.00336 0.00620 0.00702 0.01028 0.01488 0.01545 0.02160 0.02228 0.02640 0.03196 0.03487 0.03996 0.04670 0.05224 0.05949 0.06430 0.07066 0.07219 0.07526 0.08423 0.09276 0.10147 0.11866 0.12034 0.12176 0.13757 0.13967 0.15124 0.15446 0.16378 0.23745 0.25126 0.25599 0.30858 0.39081 0.41097 0.42569 0.46381 0.47535 0.49614 0.50062 0.54439 0.54686 0.54747 0.54821 0.54942 0.56006 0.68870 1.62723 -1.98715751e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93932 2.89652 1.82584 1.86517 2.89459 1.83557 1.82489 3.33731 3.32757 1.93991 2.83143 1.86457 1.82578 1.82488 1.83438 2.65753 2.67454 2.63142 1.84474 1.93092 1.79332 1.83390 1.68646 1.96109 1.90643 1.99741 2.00622 1.77825 1.92688 1.84635 1.95884 1.67808 1.83368 1.88108 1.92436 1.88872 1.90480 1.94304 1.92148 3.08960 2.99836 3.12096 2.93459 3.11998 2.98366 3.19101 3.01475 -1.81262 2.21091 2.51116 0.25151 2.51839 -1.89204 -1.77883 0.09392 0.03827 2.01171 1.91100 -2.39874 -1.73963 2.59262 0.51456 -1.43637 3.12794 -1.07774 1.02472 -0.92779 1.14972 -3.03100 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00015 0.00001 0.00002 0.00014 -0.00001 -0.00000 -0.00009 -0.00022 -0.00001 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00033 -0.00003 0.00002 0.00011 0.00021 -0.00006 -0.00014 -0.00013 -0.00000 -0.00003 -0.00005 0.00005 0.00012 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00007 -0.00005 0.00025 0.00008 0.00010 0.00007 -0.00028 -0.00038 -0.00000 -0.00021 0.00016 0.00039 0.00045 0.00003 0.00009 -0.00004 -0.00012 0.00010 0.00002 0.00053 0.00061 0.00021 0.00029 -0.00001 -0.00001 0.00001 -0.00035 -0.00034 -0.00032 0.00003 -0.00013 -0.00000 -0.00001 -0.00011 0.00001 0.00001 0.00009 0.00016 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00007 -0.00001 0.00008 0.00028 0.00000 -0.00002 -0.00007 -0.00003 0.00003 0.00012 0.00010 -0.00018 0.00008 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00006 -0.00014 0.00013 -0.00014 -0.00006 -0.00005 -0.00006 0.00002 0.00037 0.00002 0.00018 -0.00017 0.00012 0.00007 0.00044 0.00038 -0.00010 -0.00010 -0.00018 -0.00018 0.00001 0.00006 0.00029 0.00033 -0.00021 -0.00022 -0.00026 0.00005 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00018 -0.00003 -0.00001 -0.00002 -0.00018 0.00005 -0.00004 0.00004 0.00009 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00000 0.00006 -0.00007 0.00008 0.00011 0.00002 0.00006 0.00001 -0.00026 -0.00001 0.00002 -0.00003 -0.00001 0.00051 0.00051 0.00047 0.00047 -0.00014 -0.00022 -0.00008 -0.00016 0.00055 0.00067 0.00050 0.00062 -0.00022 -0.00022 -0.00025 -0.00029 -0.00030 -0.00033 1.93932 2.89653 1.82584 1.86519 2.89462 1.83557 1.82490 3.33731 3.32752 1.93991 2.83148 1.86457 1.82579 1.82489 1.83437 2.65753 2.67457 2.63140 1.84480 1.93087 1.79329 1.83390 1.68650 1.96127 1.90640 1.99740 2.00619 1.77807 1.92693 1.84630 1.95889 1.67816 1.83366 1.88106 1.92432 1.88873 1.90482 1.94307 1.92148 3.08966 2.99829 3.12104 2.93471 3.12000 2.98371 3.19102 3.01449 -1.81264 2.21093 2.51112 0.25150 2.51890 -1.89153 -1.77836 0.09440 0.03813 2.01149 1.91092 -2.39890 -1.73909 2.59329 0.51506 -1.43575 3.12772 -1.07796 1.02447 -0.92809 1.14942 -3.03133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001511 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.387111e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0262 1.5328 0.9662 0.987 1.5318 0.9713 0.9657 1.766 1.7609 1.0266 1.4983 0.9867 0.9662 0.9657 0.9707 1.4063 1.4153 1.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6957 110.6337 102.7495 105.0747 96.6273 112.3621 109.2306 114.443 114.9477 101.8863 110.402 105.7878 112.2335 96.1467 105.0623 107.7777 110.2577 108.216 109.1372 111.328 110.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 7 2 5 4 7 -1 -1 -1 -1 -2 -2 -2 177.0209 -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 = 0.0 171.7932 178.8178 168.1398 178.7617 170.9509 182.8313 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -103.8557 126.6759 143.8787 14.4103 144.2932 -108.4061 -101.9193 5.3814 2.1926 115.2623 109.4925 -137.4379 -99.6737 148.5462 29.4823 -82.2977 179.2175 -61.7499 58.7124 -53.1587 65.8739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0175882850 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 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2181;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.2779,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; 0.000000 3.026332 0.000000 3.511650 0.963988 0.000000 3.213467 4.951475 5.804176 0.000000 3.028016 4.585404 5.463499 0.964123 0.000000 3.591972 0.988677 1.549510 5.218016 4.701850 0.000000 3.528604 4.712887 5.596281 0.962389 1.518537 4.983719 0.000000 1.036113 2.506680 2.938161 3.838620 3.417650 2.906931 4.109664 0.000000 1.696832 1.466775 1.978968 4.149218 3.742140 1.960727 4.184745 1.040027 0.000000 1.480732 4.153138 4.666197 2.697942 2.960511 4.808255 3.073593 2.515193 3.045717 0.000000 1.945510 4.355124 5.026328 1.717437 2.101391 4.883207 2.164237 2.868955 3.332123 0.988969 0.000000 1.980873 4.919014 5.370096 3.129982 3.371543 5.537184 3.707016 2.928214 3.670928 0.964110 1.553721 0.000000 4.790798 2.699365 3.109172 5.953162 5.238946 1.715097 5.769221 3.978188 3.288276 6.061908 5.980470 6.703753 0.000000 4.747047 3.072457 3.697832 5.391903 4.635227 2.165569 5.202046 4.038555 3.461795 5.904875 5.671309 6.545498 0.963322 0.000000 4.688410 3.010070 3.307125 6.128682 5.351175 2.126773 6.092614 3.763063 3.253924 6.059890 6.047409 6.588536 0.963659 1.517479 0.000000 2.133945 3.436344 3.971514 3.842469 3.133431 3.422714 4.290670 1.503734 2.172897 3.353563 3.387700 3.545608 3.849911 3.704010 3.436216 0.000000 3.254391 3.640952 3.968077 5.159869 4.383948 3.377365 5.532628 2.341965 2.690600 4.618044 4.741144 4.795533 3.391315 3.457243 2.686458 1.386516 0.000000 2.750618 3.616476 4.387497 3.129025 2.240433 3.421033 3.477127 2.384419 2.692150 3.673545 3.327598 4.027802 3.573256 3.091189 3.397201 1.400475 2.280311 0.000000 2.522736 4.671264 5.145196 3.965422 3.376346 4.773584 4.659618 2.325421 3.272850 3.321857 3.395932 3.125968 5.215852 5.026399 4.739676 1.386408 2.287306 2.286319 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0548,-.3372,-1.1492;-1.5953,-1.7895,-.9864;-2.0734,-1.7834,-1.8234;2.6204,-1.1607,1.5335;1.8785,-.5858,1.754;-2.249,-1.4737,-.3154;2.2802,-2.0485,1.6829;.0979,.0559,-1.0917;-.5958,-.7179,-1.0503;2.4459,-.8443,-1.1401;2.608,-.9883,-.1752;3.0071,-.0998,-1.3857;-3.2792,-.751,.85;-2.7533,-.7352,1.657;-3.2826,.1673,.5578;-.0372,1.124,-.0419;-1.2593,1.754,-.2204;.0228,.5585,1.2379;1.0136,2.0097,-.2247; 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0.000000 3.064119 0.000000 3.577768 0.966193 0.000000 3.207226 5.218286 6.057546 0.000000 2.902778 4.650398 5.524081 0.971339 0.000000 3.610420 0.987008 1.556819 5.487159 4.786445 0.000000 3.782465 5.344634 6.218892 0.965689 1.537520 5.607429 0.000000 1.026245 2.557515 3.047698 3.807568 3.262685 2.922458 4.369088 0.000000 1.673610 1.531751 2.079146 4.257999 3.688053 1.996934 4.629152 1.026554 0.000000 1.532770 4.177168 4.688695 2.734689 2.929692 4.843463 3.245132 2.558047 3.047596 0.000000 1.986439 4.508073 5.168594 1.766028 2.111471 5.045610 2.312814 2.907736 3.411301 0.986687 0.000000 2.077342 4.954409 5.380390 3.198279 3.479216 5.615985 3.836790 3.045402 3.707197 0.966160 1.557484 0.000000 4.719161 2.734192 3.177064 6.118360 5.250069 1.760874 6.266629 3.874668 3.250839 6.055355 6.080095 6.774324 0.000000 5.106014 3.240906 3.830898 5.990747 5.117819 2.306528 6.027547 4.367044 3.776079 6.318246 6.203265 7.090239 0.965687 0.000000 4.250979 2.931134 3.433671 5.664220 4.755741 2.099761 5.942501 3.349179 2.957198 5.649062 5.649921 6.284915 0.970710 1.536890 0.000000 2.137918 3.436889 4.056767 3.658254 2.876316 3.387091 4.311652 1.498329 2.143905 3.438071 3.409695 3.825647 3.641043 3.994554 2.851064 0.000000 3.271356 3.494383 3.957848 4.964703 4.103014 3.130797 5.534756 2.347208 2.595732 4.716499 4.772008 5.110244 2.862974 3.384595 1.943776 1.406305 0.000000 2.698920 3.698361 4.534153 2.850743 1.906717 3.541440 3.334462 2.390935 2.735322 3.628962 3.243895 4.192091 3.628337 3.628011 2.973288 1.415307 2.299084 0.000000 2.626839 4.702977 5.236286 3.796139 3.194864 4.742436 4.645924 2.342740 3.265569 3.588170 3.537012 3.630317 4.954011 5.304576 4.092149 1.392487 2.311100 2.301351 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0127,-.7851,-.973;-1.6736,-2.0728,-.2558;-2.1501,-2.4573,-1.0032;2.81,-.1625,1.6093;1.9209,.2283,1.5911;-2.3252,-1.4934,.2067;2.8017,-.7704,2.3596;.0741,-.3739,-1.0304;-.6198,-1.074,-.7437;2.4109,-1.3893,-.8019;2.6945,-1.0042,.0611;3.0168,-1.0286,-1.4625;-3.2693,-.1888,.9191;-3.1747,-.1515,1.8794;-2.7166,.535,.5828;-.0603,.9601,-.3615;-1.3848,1.3981,-.5394;.2077,.8431,1.0233;.8466,1.8364,-.9519; 1.3167055 0.7356344 0.6451603 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -4.54574612e-01 -1.95055526e+00 -5.25495237e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.003812180 -0.002299073 -0.000408759 0.000999416 0.001502992 0.001973318 0.001328743 0.002397851 -0.001289607 -0.003048296 0.000285799 -0.000934036 0.003485778 -0.003964369 -0.001910562 0.000488435 -0.000547033 0.000535582 0.000814796 0.002527372 0.003775756 -0.000846136 0.001841441 0.000377629 -0.002950380 -0.002960330 -0.002283115 -0.001328655 0.002720261 0.000834326 -0.000541150 -0.000050470 -0.000135761 -0.002125877 -0.000132154 -0.001731296 0.001435600 0.001911448 0.000464078 -0.001838623 -0.001509418 0.003161630 0.000090819 -0.002126038 -0.003395872 0.000814803 0.008028179 -0.000157674 0.009600729 -0.003039586 -0.002948437 -0.001826088 -0.001012424 0.008815265 -0.008366093 -0.003574448 -0.004742464 0.009600729 0.003092352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107191311212 -707.107192057017 -0.000000745805 -707.107192056512 0.000000000505 -707.107192066161 -0.000000009649 -707.107192066289 -0.000000000128 -707.107192066318 -0.000000000029 -707.107192066 6 7.048370138188e+02 -2.794017212509e+03 8.241993056034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT10478.400S Fri Apr 21 22:37:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.574331 -0.767419 0.336423 -0.601903 0.312131 0.447569 0.311520 -0.920297 0.584631 -0.736420 0.431806 0.321887 -0.580344 0.302983 0.304365 0.920888 -0.412082 -0.420722 -0.409346 -0.00000 -24.65700 -24.65488 -24.65092 -19.16810 -19.13832 -19.13810 -19.13587 -19.13506 -6.87422 -1.21212 -1.16905 -1.16612 -1.06797 -1.03214 -1.02854 -1.01759 -1.01486 -0.59703 -0.58641 -0.55011 -0.54812 -0.54494 -0.53917 -0.53012 -0.51236 -0.50342 -0.44593 -0.43535 -0.42860 -0.41824 -0.41310 -0.40824 -0.40307 -0.39481 -0.38928 -0.37993 -0.36905 -0.34436 -0.33624 -0.33245 -0.33183 -0.00493 0.01823 0.02955 0.03091 0.07425 0.07735 0.09262 0.10216 0.12167 0.12785 0.14085 0.14414 0.15022 0.15779 0.16267 0.17166 0.17298 0.17659 0.18577 0.19746 0.20293 0.20812 0.21198 0.22904 0.23404 0.24180 0.24655 0.25699 0.26692 0.27259 0.27591 0.28110 0.28852 0.29496 0.29850 0.31077 0.32082 0.32718 0.33742 0.34102 0.35673 0.36539 0.37531 0.38952 0.40538 0.42379 0.43558 0.47050 0.48832 0.50090 0.50576 0.51648 0.52206 0.53542 0.53983 0.54711 0.55775 0.57497 0.58475 0.63920 0.64441 0.67119 0.69819 0.74895 0.92155 0.93883 0.94015 0.95056 0.96810 0.97437 0.98486 0.99986 1.00288 1.02105 1.02904 1.07234 1.07949 1.08362 1.09298 1.10176 1.16831 1.22460 1.23000 1.24392 1.25213 1.28062 1.28984 1.30727 1.32064 1.33641 1.34655 1.35230 1.35462 1.36782 1.37469 1.38314 1.39455 1.40256 1.41631 1.42850 1.45195 1.47321 1.48501 1.52021 1.53666 1.57094 1.58349 1.59053 1.61503 1.63286 1.64441 1.73166 1.74191 1.75145 1.76112 1.80423 1.86359 1.95063 1.97199 2.00186 2.00971 2.01606 2.02349 2.04751 2.08491 2.18052 2.19908 2.25804 2.28231 2.31291 2.33809 2.36802 2.37601 2.40581 2.59006 2.60540 2.62336 2.65566 2.67643 2.69282 2.73123 2.74262 2.81639 2.86839 3.08052 3.08258 3.09520 3.10863 3.11538 3.15709 3.16537 3.19104 3.23318 3.25396 3.29125 3.30241 3.32288 3.32505 3.45350 3.58332 3.66003 3.69763 3.70502 3.76947 3.78757 3.79760 3.80388 3.80843 3.82984 3.83324 3.87141 3.87726 3.87902 3.89010 3.90576 3.92697 3.95007 3.96835 4.08072 4.23695 4.25344 4.37675 4.63266 4.64859 4.98438 4.98841 4.99173 5.00122 5.06793 5.34388 5.36374 5.38063 5.40335 5.52799 5.60729 5.61771 5.64339 5.64624 5.76186 6.29329 6.31863 6.33979 6.37042 6.41948 6.43922 6.47784 6.60390 6.62624 14.53065 49.85534 49.86522 49.88257 49.90946 49.94897 66.81895 66.83094 66.84285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580686 -0.754373 0.335443 -0.656351 0.322144 0.437964 0.324105 -0.868105 0.570018 -0.741357 0.428076 0.330346 -0.646787 0.317647 0.324017 0.911362 -0.409184 -0.407016 -0.398634 -0.00000 4.51937434e-02 -2.08343855e+00 6.49992316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1149 -5.2956 1.6521 5.5485 -51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142 1.2584 -10.2882 9.0298 -0.4306 -2.7209 3.8142 27.0678 -2.5839 24.0301 -16.7123 -23.8551 -5.3101 1.3635 -18.7557 -0.0523 -17.1448 -1351.5538 -571.1942 -268.7611 -21.2940 -68.9457 34.2295 30.7498 -8.1468 -12.4934 -284.1478 -156.9813 -133.4290 2.5222 37.6639 -19.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071921 4.701E-9 9.328E-6 0.7345393,-5.0753084,4.3407691,-1.6026931,1.2868513,-6.1374307 C01 [X(B1F3H10O5)] 0.1787802 1.8437587 1.15492 0.000000839 0.000004441 0.000002659 0.000013550 -0.000006309 -0.000013101 0.000003362 -0.000003336 -0.000002277 -0.000002050 0.000017768 0.000003119 0.000005106 0.000006176 0.000002942 -0.000001075 -0.000007125 -0.000002223 0.000006113 0.000001633 0.000015968 0.000001340 0.000007546 0.000004579 -0.000005365 -0.000003672 0.000008262 0.000006174 0.000022469 0.000000699 0.000007024 -0.000000435 0.000003270 -0.000005796 0.000008931 0.000005123 -0.000000870 -0.000013820 -0.000015811 -0.000002318 -0.000012129 -0.000002801 -0.000001858 -0.000008809 -0.000004506 0.000001078 -0.000027396 -0.000026364 -0.000012341 0.000001598 -0.000003691 -0.000006046 0.000001957 0.000014633 -0.000006868 0.000010511 0.000009521 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.7271;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 5H2O-BF3/ CONF10 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.727;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; Optimization 5H2O-BF3/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0262 1.5328 0.9662 0.987 1.5318 0.9713 0.9657 1.766 1.7609 1.0266 1.4983 0.9867 0.9662 0.9657 0.9707 1.4063 1.4153 1.3925 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|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 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6957 110.6337 102.7495 105.0747 96.6273 112.3621 109.2306 114.443 114.9477 101.8863 110.402 105.7878 112.2335 96.1467 105.0623 107.7777 110.2577 108.216 109.1372 111.328 110.0928 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 177.0209 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 171.7932 178.8178 168.1398 178.7617 170.9509 182.8313 172.7325 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -103.8557 126.6759 143.8787 14.4103 144.2932 -108.4061 -101.9193 5.3814 2.1926 115.2623 109.4925 -137.4379 -99.6737 148.5462 29.4823 -82.2977 179.2175 -61.7499 58.7124 -53.1587 65.8739 -173.6638 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|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. -0.00003 0.00123 0.00216 0.00422 0.00609 0.00805 0.00955 0.01021 0.01101 0.01179 0.01238 0.01300 0.01491 0.01996 0.02402 0.02478 0.02618 0.02888 0.03157 0.03456 0.03629 0.04200 0.04487 0.05220 0.06362 0.06719 0.07708 0.08224 0.08265 0.08857 0.09900 0.11021 0.14181 0.18153 0.19072 0.26588 0.28610 0.32540 0.33618 0.35084 0.39537 0.45032 0.45183 0.49212 0.49819 0.52290 0.52306 0.52519 0.52613 0.60935 0.64530 Angle between quadratic step and forces= 85.31 degrees. 1 2 3 0.02287436 0.00027787 0.00000004 0.00018251 0.00000643 0.00000643 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93932 2.89652 1.82584 1.86517 2.89459 1.83557 1.82489 3.33731 3.32757 1.93991 2.83143 1.86457 1.82578 1.82488 1.83438 2.65753 2.67454 2.63142 1.84474 1.93092 1.79332 1.83390 1.68646 1.96109 1.90643 1.99741 2.00622 1.77825 1.92688 1.84635 1.95884 1.67808 1.83368 1.88108 1.92436 1.88872 1.90480 1.94304 1.92148 3.08960 2.99836 3.12096 2.93459 3.11998 2.98366 3.19101 3.01475 -1.81262 2.21091 2.51116 0.25151 2.51839 -1.89204 -1.77883 0.09392 0.03827 2.01171 1.91100 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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 -0.00022 0.00186 -0.00001 -0.00003 0.00064 -0.00012 -0.00004 -0.00139 0.00102 -0.00008 0.00025 0.00007 0.00014 0.00003 0.00001 0.00013 -0.00014 -0.00023 -0.00009 -0.00001 -0.00082 0.00006 0.00169 0.00251 0.00015 -0.00014 -0.00081 -0.00498 -0.00256 -0.00228 0.00085 0.00031 0.00000 -0.00016 -0.00004 -0.00012 -0.00027 0.00006 0.00052 -0.00129 0.00267 0.00162 0.01032 0.00149 -0.00275 0.00147 -0.00644 0.00028 0.00053 0.00126 0.00150 0.00609 0.00640 0.00552 0.00583 -0.02110 -0.02720 -0.01865 -0.02475 0.03631 0.04285 0.03502 0.04156 -0.00733 -0.00778 -0.00725 -0.00800 -0.00844 -0.00791 -0.00022 0.00186 -0.00001 -0.00003 0.00064 -0.00012 -0.00004 -0.00139 0.00102 -0.00008 0.00025 0.00007 0.00014 0.00003 0.00001 0.00013 -0.00014 -0.00023 -0.00009 -0.00001 -0.00082 0.00006 0.00169 0.00251 0.00015 -0.00014 -0.00081 -0.00500 -0.00260 -0.00230 0.00085 0.00031 0.00001 -0.00016 -0.00004 -0.00012 -0.00027 0.00006 0.00052 -0.00129 0.00267 0.00162 0.01032 0.00149 -0.00275 0.00147 -0.00645 0.00028 0.00053 0.00126 0.00150 0.00609 0.00640 0.00552 0.00583 -0.02111 -0.02719 -0.01866 -0.02473 0.03632 0.04285 0.03502 0.04155 -0.00734 -0.00778 -0.00725 -0.00800 -0.00844 -0.00791 1.93910 2.89838 1.82583 1.86515 2.89523 1.83545 1.82485 3.33592 3.32859 1.93982 2.83169 1.86463 1.82591 1.82491 1.83439 2.65766 2.67440 2.63119 1.84465 1.93091 1.79250 1.83396 1.68815 1.96360 1.90659 1.99727 2.00541 1.77325 1.92428 1.84405 1.95969 1.67839 1.83369 1.88092 1.92432 1.88861 1.90453 1.94310 1.92200 3.08831 3.00103 3.12258 2.94491 3.12147 2.98090 3.19248 3.00830 -1.81234 2.21144 2.51241 0.25301 2.52448 -1.88564 -1.77331 0.09975 0.01716 1.98452 1.89234 -2.42348 -1.70331 2.63547 0.54958 -1.39482 3.12060 -1.08552 1.01748 -0.93579 1.14128 -3.03891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.076998 0.022851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.516446e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.8816894362 19 19 19 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) -0.0177490968 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.064119 0.000000 3.577768 0.966193 0.000000 3.207226 5.218286 6.057546 0.000000 2.902778 4.650398 5.524081 0.971339 0.000000 3.610420 0.987008 1.556819 5.487159 4.786445 0.000000 3.782465 5.344634 6.218892 0.965689 1.537520 5.607429 0.000000 1.026245 2.557515 3.047698 3.807568 3.262685 2.922458 4.369088 0.000000 1.673610 1.531751 2.079146 4.257999 3.688053 1.996934 4.629152 1.026554 0.000000 1.532770 4.177168 4.688695 2.734689 2.929692 4.843463 3.245132 2.558047 3.047596 0.000000 1.986439 4.508073 5.168594 1.766028 2.111471 5.045610 2.312814 2.907736 3.411301 0.986687 0.000000 2.077342 4.954409 5.380390 3.198279 3.479216 5.615985 3.836790 3.045402 3.707197 0.966160 1.557484 0.000000 4.719161 2.734192 3.177064 6.118360 5.250069 1.760874 6.266629 3.874668 3.250839 6.055355 6.080095 6.774324 0.000000 5.106014 3.240906 3.830898 5.990747 5.117819 2.306528 6.027547 4.367044 3.776079 6.318246 6.203265 7.090239 0.965687 0.000000 4.250979 2.931134 3.433671 5.664220 4.755741 2.099761 5.942501 3.349179 2.957198 5.649062 5.649921 6.284915 0.970710 1.536890 0.000000 2.137918 3.436889 4.056767 3.658254 2.876316 3.387091 4.311652 1.498329 2.143905 3.438071 3.409695 3.825647 3.641043 3.994554 2.851064 0.000000 3.271356 3.494383 3.957848 4.964703 4.103014 3.130797 5.534756 2.347208 2.595732 4.716499 4.772008 5.110244 2.862974 3.384595 1.943776 1.406305 0.000000 2.698920 3.698361 4.534153 2.850743 1.906717 3.541440 3.334462 2.390935 2.735322 3.628962 3.243895 4.192091 3.628337 3.628011 2.973288 1.415307 2.299084 0.000000 2.626839 4.702977 5.236286 3.796139 3.194864 4.742436 4.645924 2.342740 3.265569 3.588170 3.537012 3.630317 4.954011 5.304576 4.092149 1.392487 2.311100 2.301351 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0127,-.7851,-.973;-1.6736,-2.0728,-.2558;-2.1501,-2.4573,-1.0032;2.81,-.1625,1.6093;1.9209,.2283,1.5911;-2.3252,-1.4934,.2067;2.8017,-.7704,2.3596;.0741,-.3739,-1.0304;-.6198,-1.074,-.7437;2.4109,-1.3893,-.8019;2.6945,-1.0042,.0611;3.0168,-1.0286,-1.4625;-3.2693,-.1888,.9191;-3.1747,-.1515,1.8794;-2.7166,.535,.5828;-.0603,.9601,-.3615;-1.3848,1.3981,-.5394;.2077,.8431,1.0233;.8466,1.8364,-.9519; 1.3167055 0.7356344 0.6451603 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= 258 RedAO= T EigKep= 2.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107192066309 -707.107192066 1 7.048370050278e+02 -2.794017198233e+03 8.241993001178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.63D+01 1.19D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.59D+00 1.57D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.47D-02 2.59D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.01D-05 1.22D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.55D-07 4.33D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-10 1.26D-06. 6 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.78D-13 3.85D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.19D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.259 -0.323 68.430 -1.500 0.684 68.598 68.814 0.048 64.292 -1.491 -0.117 66.270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2363.200S Fri Apr 21 22:42:36 2023 -24.65700 -24.65488 -24.65092 -19.16810 -19.13832 -19.13810 -19.13587 -19.13506 -6.87422 -1.21212 -1.16905 -1.16612 -1.06797 -1.03214 -1.02854 -1.01759 -1.01486 -0.59703 -0.58641 -0.55011 -0.54812 -0.54494 -0.53917 -0.53012 -0.51236 -0.50342 -0.44593 -0.43535 -0.42860 -0.41824 -0.41310 -0.40824 -0.40307 -0.39481 -0.38928 -0.37993 -0.36905 -0.34436 -0.33624 -0.33245 -0.33183 -0.00493 0.01823 0.02955 0.03091 0.07425 0.07735 0.09262 0.10216 0.12167 0.12785 0.14085 0.14414 0.15022 0.15779 0.16267 0.17166 0.17298 0.17659 0.18577 0.19746 0.20293 0.20812 0.21198 0.22904 0.23404 0.24180 0.24655 0.25699 0.26692 0.27259 0.27591 0.28110 0.28852 0.29496 0.29850 0.31077 0.32082 0.32718 0.33742 0.34102 0.35673 0.36539 0.37531 0.38952 0.40538 0.42379 0.43558 0.47050 0.48832 0.50090 0.50576 0.51648 0.52206 0.53542 0.53983 0.54711 0.55775 0.57497 0.58475 0.63920 0.64441 0.67119 0.69819 0.74895 0.92155 0.93883 0.94015 0.95056 0.96810 0.97437 0.98486 0.99986 1.00288 1.02105 1.02904 1.07234 1.07949 1.08362 1.09298 1.10176 1.16831 1.22460 1.23000 1.24392 1.25213 1.28062 1.28984 1.30727 1.32064 1.33641 1.34655 1.35230 1.35462 1.36782 1.37469 1.38314 1.39455 1.40256 1.41631 1.42850 1.45195 1.47321 1.48501 1.52021 1.53666 1.57094 1.58349 1.59053 1.61503 1.63286 1.64441 1.73166 1.74191 1.75145 1.76112 1.80423 1.86359 1.95063 1.97199 2.00186 2.00971 2.01606 2.02349 2.04751 2.08491 2.18052 2.19908 2.25804 2.28231 2.31291 2.33809 2.36802 2.37601 2.40581 2.59006 2.60540 2.62336 2.65566 2.67643 2.69282 2.73123 2.74262 2.81639 2.86839 3.08052 3.08258 3.09520 3.10863 3.11538 3.15709 3.16537 3.19104 3.23318 3.25396 3.29125 3.30241 3.32288 3.32505 3.45350 3.58332 3.66003 3.69763 3.70502 3.76947 3.78757 3.79760 3.80388 3.80843 3.82984 3.83324 3.87141 3.87726 3.87902 3.89010 3.90576 3.92697 3.95007 3.96835 4.08072 4.23695 4.25344 4.37675 4.63266 4.64859 4.98438 4.98841 4.99173 5.00122 5.06793 5.34388 5.36374 5.38063 5.40335 5.52799 5.60729 5.61771 5.64339 5.64624 5.76186 6.29329 6.31863 6.33979 6.37042 6.41948 6.43922 6.47784 6.60390 6.62624 14.53065 49.85534 49.86522 49.88257 49.90946 49.94897 66.81895 66.83094 66.84285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580686 -0.754373 0.335443 -0.656351 0.322144 0.437964 0.324105 -0.868105 0.570018 -0.741357 0.428076 0.330346 -0.646787 0.317647 0.324017 0.911362 -0.409184 -0.407016 -0.398634 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.019034 -0.010103 0.282599 0.017065 -0.005123 0.911362 -0.409184 -0.407016 -0.398634 0.00000 4.51938351e-02 -2.08343861e+00 6.49992473e-01 7.32592066e+01 -3.22515021e-01 6.84298935e+01 -1.50032673e+00 6.83914503e-01 6.85981107e+01 -22.7056 -12.1311 0.0006 0.0010 0.0012 15.6458 18.7562 41.0139 47.5724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7722 40.5350 46.8440 68.7307 95.3875 102.2327 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071921 1.412E-9 9.327E-6 0.1349409 0.1503927 -706.9567994 -706.9558552 -707.0143037 0.7345391,-5.0753072,4.3407681,-1.602693,1.2868515,-6.1374298 C01 [X(B1F3H10O5)] 0.1787801 1.8437587 1.1549201 1.404945 -0.5466963 -0.170177 -0.5425042 0.605923 0.0631399 -0.1780845 0.0701525 0.4371904 -1.0356115 -0.0450511 -0.2878892 -0.0868156 -1.1367661 -0.0337878 -0.3057004 -0.0410241 -0.8482105 0.3243621 -0.0181807 0.0484056 0.0243455 0.4229317 0.0091954 0.0183147 0.026943 0.3869684 -0.7861167 -0.0089481 0.1762416 -0.0290355 -0.9474103 0.153143 0.1791367 0.1594267 -0.8765761 0.5539536 -0.0474176 -0.1578209 -0.0699519 0.4622562 0.0410998 -0.1609418 0.0420618 0.4227134 0.4866952 -0.2563687 0.1163794 -0.2831486 0.8882732 -0.1590693 0.1385262 -0.1701749 0.4687126 0.3792213 0.0003433 -0.0781425 0.0147748 0.4156234 -0.005014 -0.0377081 -0.0312103 0.3351165 -1.5893345 -0.0009463 -0.1044878 -0.0088847 -1.5315406 -0.0514354 -0.1119109 -0.0442781 -0.7875742 1.1989676 0.5387655 0.3674338 0.54932 0.6612645 0.2279986 0.3947404 0.2454546 0.5832694 -1.0773234 0.2421508 0.1841665 0.2671249 -0.9674833 0.1394961 0.1685804 0.1273299 -0.9745179 0.3701691 0.0275299 -0.0939135 0.0360574 0.6322228 -0.306541 -0.1236616 -0.3226424 0.8317686 0.338471 -0.0360863 -0.0348701 -0.0586392 0.4118415 -0.0236217 0.0070878 0.0010898 0.3876419 -0.8689785 0.1989858 -0.1223376 0.2140012 -0.9467267 -0.0150161 -0.1292791 -0.0122905 -0.7675871 0.4007233 -0.0513555 0.0478576 -0.0452562 0.3682375 0.0625937 0.0181092 0.02357 0.3569447 0.5380591 -0.0247699 0.1017438 -0.0088319 0.3808489 0.0517404 0.1630645 0.0726673 0.4810394 2.2956827 0.0298808 0.0377916 -0.0078183 2.4178354 0.0094673 -0.0761131 -0.0088532 2.2875995 -1.2652568 0.2284212 0.0664026 0.24043 -0.7163333 -0.0735077 0.0648482 -0.0769199 -0.6568085 -0.7341393 0.011474 0.194187 0.013578 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.7271;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.727;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #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 5H2O-BF3/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.8816894362 19 19 19 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) -0.0177490968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064119 0.000000 3.577768 0.966193 0.000000 3.207226 5.218286 6.057546 0.000000 2.902778 4.650398 5.524081 0.971339 0.000000 3.610420 0.987008 1.556819 5.487159 4.786445 0.000000 3.782465 5.344634 6.218892 0.965689 1.537520 5.607429 0.000000 1.026245 2.557515 3.047698 3.807568 3.262685 2.922458 4.369088 0.000000 1.673610 1.531751 2.079146 4.257999 3.688053 1.996934 4.629152 1.026554 0.000000 1.532770 4.177168 4.688695 2.734689 2.929692 4.843463 3.245132 2.558047 3.047596 0.000000 1.986439 4.508073 5.168594 1.766028 2.111471 5.045610 2.312814 2.907736 3.411301 0.986687 0.000000 2.077342 4.954409 5.380390 3.198279 3.479216 5.615985 3.836790 3.045402 3.707197 0.966160 1.557484 0.000000 4.719161 2.734192 3.177064 6.118360 5.250069 1.760874 6.266629 3.874668 3.250839 6.055355 6.080095 6.774324 0.000000 5.106014 3.240906 3.830898 5.990747 5.117819 2.306528 6.027547 4.367044 3.776079 6.318246 6.203265 7.090239 0.965687 0.000000 4.250979 2.931134 3.433671 5.664220 4.755741 2.099761 5.942501 3.349179 2.957198 5.649062 5.649921 6.284915 0.970710 1.536890 0.000000 2.137918 3.436889 4.056767 3.658254 2.876316 3.387091 4.311652 1.498329 2.143905 3.438071 3.409695 3.825647 3.641043 3.994554 2.851064 0.000000 3.271356 3.494383 3.957848 4.964703 4.103014 3.130797 5.534756 2.347208 2.595732 4.716499 4.772008 5.110244 2.862974 3.384595 1.943776 1.406305 0.000000 2.698920 3.698361 4.534153 2.850743 1.906717 3.541440 3.334462 2.390935 2.735322 3.628962 3.243895 4.192091 3.628337 3.628011 2.973288 1.415307 2.299084 0.000000 2.626839 4.702977 5.236286 3.796139 3.194864 4.742436 4.645924 2.342740 3.265569 3.588170 3.537012 3.630317 4.954011 5.304576 4.092149 1.392487 2.311100 2.301351 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0127,-.7851,-.973;-1.6736,-2.0728,-.2558;-2.1501,-2.4573,-1.0032;2.81,-.1625,1.6093;1.9209,.2283,1.5911;-2.3252,-1.4934,.2067;2.8017,-.7704,2.3596;.0741,-.3739,-1.0304;-.6198,-1.074,-.7437;2.4109,-1.3893,-.8019;2.6945,-1.0042,.0611;3.0168,-1.0286,-1.4625;-3.2693,-.1888,.9191;-3.1747,-.1515,1.8794;-2.7166,.535,.5828;-.0603,.9601,-.3615;-1.3848,1.3981,-.5394;.2077,.8431,1.0233;.8466,1.8364,-.9519; 1.3167055 0.7356344 0.6451603 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= 258 RedAO= T EigKep= 2.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107192066311 -707.107192066 1 7.048370178340e+02 -2.794017202949e+03 8.241992920281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT55.200S Fri Apr 21 22:42:44 2023 -24.65700 -24.65488 -24.65092 -19.16810 -19.13832 -19.13810 -19.13587 -19.13506 -6.87422 -1.21212 -1.16905 -1.16612 -1.06797 -1.03214 -1.02854 -1.01759 -1.01486 -0.59703 -0.58641 -0.55012 -0.54812 -0.54494 -0.53917 -0.53012 -0.51236 -0.50342 -0.44593 -0.43535 -0.42860 -0.41824 -0.41310 -0.40824 -0.40307 -0.39481 -0.38928 -0.37993 -0.36905 -0.34436 -0.33624 -0.33245 -0.33183 -0.00493 0.01823 0.02955 0.03091 0.07425 0.07735 0.09262 0.10216 0.12167 0.12785 0.14085 0.14414 0.15022 0.15779 0.16267 0.17166 0.17298 0.17659 0.18577 0.19746 0.20293 0.20812 0.21198 0.22904 0.23404 0.24180 0.24655 0.25699 0.26692 0.27259 0.27591 0.28110 0.28852 0.29496 0.29850 0.31077 0.32082 0.32718 0.33742 0.34102 0.35673 0.36539 0.37531 0.38952 0.40538 0.42379 0.43558 0.47050 0.48832 0.50090 0.50576 0.51648 0.52206 0.53542 0.53983 0.54711 0.55775 0.57497 0.58475 0.63920 0.64441 0.67119 0.69819 0.74895 0.92155 0.93883 0.94015 0.95056 0.96810 0.97437 0.98486 0.99986 1.00288 1.02105 1.02904 1.07234 1.07949 1.08362 1.09298 1.10176 1.16831 1.22460 1.23000 1.24392 1.25213 1.28062 1.28984 1.30727 1.32064 1.33641 1.34655 1.35230 1.35462 1.36782 1.37469 1.38314 1.39455 1.40256 1.41631 1.42850 1.45195 1.47321 1.48501 1.52021 1.53666 1.57094 1.58349 1.59053 1.61503 1.63286 1.64441 1.73166 1.74191 1.75145 1.76112 1.80423 1.86359 1.95063 1.97199 2.00186 2.00971 2.01606 2.02349 2.04751 2.08491 2.18052 2.19908 2.25804 2.28231 2.31291 2.33809 2.36802 2.37601 2.40581 2.59006 2.60540 2.62336 2.65566 2.67643 2.69282 2.73123 2.74262 2.81639 2.86839 3.08052 3.08258 3.09520 3.10863 3.11538 3.15709 3.16537 3.19104 3.23318 3.25396 3.29125 3.30241 3.32288 3.32505 3.45350 3.58332 3.66003 3.69763 3.70502 3.76947 3.78757 3.79760 3.80388 3.80843 3.82984 3.83324 3.87141 3.87726 3.87902 3.89010 3.90576 3.92697 3.95007 3.96835 4.08072 4.23695 4.25344 4.37675 4.63266 4.64859 4.98438 4.98841 4.99173 5.00122 5.06793 5.34388 5.36374 5.38063 5.40335 5.52799 5.60729 5.61771 5.64339 5.64624 5.76186 6.29329 6.31863 6.33979 6.37042 6.41948 6.43922 6.47784 6.60389 6.62624 14.53065 49.85534 49.86522 49.88257 49.90946 49.94897 66.81895 66.83094 66.84285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580686 -0.754373 0.335443 -0.656351 0.322144 0.437964 0.324105 -0.868105 0.570018 -0.741357 0.428076 0.330346 -0.646787 0.317647 0.324017 0.911362 -0.409184 -0.407016 -0.398634 -0.00000 0.1149 -5.2956 1.6521 5.5485 -51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142 1.2584 -10.2882 9.0298 -0.4306 -2.7209 3.8142 27.0678 -2.5839 24.0301 -16.7123 -23.8551 -5.3101 1.3635 -18.7557 -0.0523 -17.1448 -1351.5537 -571.1942 -268.7610 -21.2940 -68.9457 34.2295 30.7498 -8.1468 -12.4934 -284.1478 -156.9813 -133.4290 2.5222 37.6639 -19.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071921 RMSD=2.074e-09 Dipole=0.1787803,1.8437587,1.1549198 Quadrupole=0.7345393,-5.0753091,4.3407698,-1.6026932,1.286851,-6.1374308 PG=C01 [X(B1F3H10O5)] 0 -0.9147011548 1.1292617211 -0.6502645522 0 1.8909134293 1.8949040533 0.314693425 0 2.4128585555 2.4018083013 -0.3210349303 0 -2.7905584651 0.0729325613 1.7270500302 0 -1.9496889739 -0.3945228301 1.5931702607 0 2.4710927319 1.1503505667 0.6031667911 0 -2.7216851201 0.4669744188 2.6059945457 0 -0.026610868 0.6467280317 -0.8281271062 0 0.7376914325 1.1721066504 -0.388090751 0 -2.2393867999 1.8185405478 -0.3045965818 0 -2.5706320846 1.2609592252 0.4389966329 0 -2.8758242105 1.7044017081 -1.0224998192 0 3.2601707521 -0.3863313065 0.9446965909 0 3.1542141531 -0.6546203075 1.8662959348 0 2.634088598 -0.9373156889 0.4479924493 0 -0.0450648945 -0.8194380923 -0.5198955491 0 1.224639431 -1.3391615741 -0.8288160512 0 -0.3098575595 -1.027915003 0.8547014582 0 -1.0379158603 -1.4145100904 -1.2939475955 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.727;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #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 5H2O-BF3/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.8816894362 19 19 19 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) -0.0177490968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064119 0.000000 3.577768 0.966193 0.000000 3.207226 5.218286 6.057546 0.000000 2.902778 4.650398 5.524081 0.971339 0.000000 3.610420 0.987008 1.556819 5.487159 4.786445 0.000000 3.782465 5.344634 6.218892 0.965689 1.537520 5.607429 0.000000 1.026245 2.557515 3.047698 3.807568 3.262685 2.922458 4.369088 0.000000 1.673610 1.531751 2.079146 4.257999 3.688053 1.996934 4.629152 1.026554 0.000000 1.532770 4.177168 4.688695 2.734689 2.929692 4.843463 3.245132 2.558047 3.047596 0.000000 1.986439 4.508073 5.168594 1.766028 2.111471 5.045610 2.312814 2.907736 3.411301 0.986687 0.000000 2.077342 4.954409 5.380390 3.198279 3.479216 5.615985 3.836790 3.045402 3.707197 0.966160 1.557484 0.000000 4.719161 2.734192 3.177064 6.118360 5.250069 1.760874 6.266629 3.874668 3.250839 6.055355 6.080095 6.774324 0.000000 5.106014 3.240906 3.830898 5.990747 5.117819 2.306528 6.027547 4.367044 3.776079 6.318246 6.203265 7.090239 0.965687 0.000000 4.250979 2.931134 3.433671 5.664220 4.755741 2.099761 5.942501 3.349179 2.957198 5.649062 5.649921 6.284915 0.970710 1.536890 0.000000 2.137918 3.436889 4.056767 3.658254 2.876316 3.387091 4.311652 1.498329 2.143905 3.438071 3.409695 3.825647 3.641043 3.994554 2.851064 0.000000 3.271356 3.494383 3.957848 4.964703 4.103014 3.130797 5.534756 2.347208 2.595732 4.716499 4.772008 5.110244 2.862974 3.384595 1.943776 1.406305 0.000000 2.698920 3.698361 4.534153 2.850743 1.906717 3.541440 3.334462 2.390935 2.735322 3.628962 3.243895 4.192091 3.628337 3.628011 2.973288 1.415307 2.299084 0.000000 2.626839 4.702977 5.236286 3.796139 3.194864 4.742436 4.645924 2.342740 3.265569 3.588170 3.537012 3.630317 4.954011 5.304576 4.092149 1.392487 2.311100 2.301351 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0127,-.7851,-.973;-1.6736,-2.0728,-.2558;-2.1501,-2.4573,-1.0032;2.81,-.1625,1.6093;1.9209,.2283,1.5911;-2.3252,-1.4934,.2067;2.8017,-.7704,2.3596;.0741,-.3739,-1.0304;-.6198,-1.074,-.7437;2.4109,-1.3893,-.8019;2.6945,-1.0042,.0611;3.0168,-1.0286,-1.4625;-3.2693,-.1888,.9191;-3.1747,-.1515,1.8794;-2.7166,.535,.5828;-.0603,.9601,-.3615;-1.3848,1.3981,-.5394;.2077,.8431,1.0233;.8466,1.8364,-.9519; 1.3167055 0.7356344 0.6451603 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= 258 RedAO= T EigKep= 2.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107192066311 -707.107192066 1 7.048370178340e+02 -2.794017202949e+03 8.241992920281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9963 155.05 0.0416 0.000 39 42 -0.11267 40 42 0.21281 40 43 -0.24579 41 42 0.60259 -706.813331787 2 Singlet-A 8.0124 154.74 0.0946 0.000 40 42 0.61021 41 42 -0.22163 41 43 -0.22605 3 Singlet-A 8.1378 152.36 0.0614 0.000 38 43 0.14115 39 42 0.65797 41 42 0.13114 4 Singlet-A 8.3507 148.47 0.0670 0.000 38 42 0.64821 39 43 0.22559 5 Singlet-A 8.8275 140.45 0.0281 0.000 40 42 0.23421 41 43 0.62747 6 Singlet-A 8.8437 140.19 0.0076 0.000 39 42 -0.10524 39 43 -0.11118 40 43 0.61866 41 42 0.23554 7 Singlet-A 8.9082 139.18 0.0018 0.000 37 42 0.30256 38 42 -0.21244 39 43 0.54236 40 42 -0.10441 40 43 0.12435 41 43 -0.10892 8 Singlet-A 9.0613 136.83 0.0198 0.000 37 42 0.57301 38 43 -0.17943 39 43 -0.27099 41 45 0.11914 9 Singlet-A 9.0881 136.42 0.0058 0.000 37 42 0.20142 38 43 0.43463 39 42 -0.15116 39 43 -0.18001 39 45 -0.14081 40 44 -0.12805 41 44 0.14394 41 45 -0.34517 10 Singlet-A 9.1289 135.81 0.0018 0.000 38 43 -0.28252 39 45 0.14620 40 44 -0.22792 40 45 0.29667 41 43 0.12371 41 44 0.39274 41 45 -0.17861 11 Singlet-A 9.1934 134.86 0.0039 0.000 38 43 0.32868 40 45 0.43723 41 45 0.40729 12 Singlet-A 9.2271 134.37 0.0035 0.000 40 44 0.53023 40 45 -0.12616 41 44 0.42392 13 Singlet-A 9.2534 133.99 0.0068 0.000 38 43 -0.16929 39 45 -0.35949 40 44 0.26410 40 45 0.37449 41 44 -0.21852 41 45 -0.25085 14 Singlet-A 9.2769 133.65 0.0041 0.000 38 43 0.12556 39 45 0.52612 40 44 0.19887 40 45 0.12218 41 44 -0.23728 41 45 -0.24230 15 Singlet-A 9.3236 132.98 0.0033 0.000 36 42 0.22156 38 45 -0.16762 39 44 0.62351 16 Singlet-A 9.3353 132.81 0.0013 0.000 36 42 0.64290 39 44 -0.23087 17 Singlet-A 9.4621 131.03 0.0174 0.000 38 45 0.65030 39 44 0.18250 39 46 0.10169 18 Singlet-A 9.5407 129.95 0.0062 0.000 35 42 -0.10264 38 44 0.67681 19 Singlet-A 9.5789 129.43 0.0192 0.000 35 42 0.63985 37 43 -0.15607 38 44 0.10394 20 Singlet-A 9.7260 127.48 0.0008 0.000 34 42 0.65231 35 43 0.13660 PT2082.600S Fri Apr 21 22:47:05 2023 -24.65700 -24.65488 -24.65092 -19.16810 -19.13832 -19.13810 -19.13587 -19.13506 -6.87422 -1.21212 -1.16905 -1.16612 -1.06797 -1.03214 -1.02854 -1.01759 -1.01486 -0.59703 -0.58641 -0.55012 -0.54812 -0.54494 -0.53917 -0.53012 -0.51236 -0.50342 -0.44593 -0.43535 -0.42860 -0.41824 -0.41310 -0.40824 -0.40307 -0.39481 -0.38928 -0.37993 -0.36905 -0.34436 -0.33624 -0.33245 -0.33183 -0.00493 0.01823 0.02955 0.03091 0.07425 0.07735 0.09262 0.10216 0.12167 0.12785 0.14085 0.14414 0.15022 0.15779 0.16267 0.17166 0.17298 0.17659 0.18577 0.19746 0.20293 0.20812 0.21198 0.22904 0.23404 0.24180 0.24655 0.25699 0.26692 0.27259 0.27591 0.28110 0.28852 0.29496 0.29850 0.31077 0.32082 0.32718 0.33742 0.34102 0.35673 0.36539 0.37531 0.38952 0.40538 0.42379 0.43558 0.47050 0.48832 0.50090 0.50576 0.51648 0.52206 0.53542 0.53983 0.54711 0.55775 0.57497 0.58475 0.63920 0.64441 0.67119 0.69819 0.74895 0.92155 0.93883 0.94015 0.95056 0.96810 0.97437 0.98486 0.99986 1.00288 1.02105 1.02904 1.07234 1.07949 1.08362 1.09298 1.10176 1.16831 1.22460 1.23000 1.24392 1.25213 1.28062 1.28984 1.30727 1.32064 1.33641 1.34655 1.35230 1.35462 1.36782 1.37469 1.38314 1.39455 1.40256 1.41631 1.42850 1.45195 1.47321 1.48501 1.52021 1.53666 1.57094 1.58349 1.59053 1.61503 1.63286 1.64441 1.73166 1.74191 1.75145 1.76112 1.80423 1.86359 1.95063 1.97199 2.00186 2.00971 2.01606 2.02349 2.04751 2.08491 2.18052 2.19908 2.25804 2.28231 2.31291 2.33809 2.36802 2.37601 2.40581 2.59006 2.60540 2.62336 2.65566 2.67643 2.69282 2.73123 2.74262 2.81639 2.86839 3.08052 3.08258 3.09520 3.10863 3.11538 3.15709 3.16537 3.19104 3.23318 3.25396 3.29125 3.30241 3.32288 3.32505 3.45350 3.58332 3.66003 3.69763 3.70502 3.76947 3.78757 3.79760 3.80388 3.80843 3.82984 3.83324 3.87141 3.87726 3.87902 3.89010 3.90576 3.92697 3.95007 3.96835 4.08072 4.23695 4.25344 4.37675 4.63266 4.64859 4.98438 4.98841 4.99173 5.00122 5.06793 5.34388 5.36374 5.38063 5.40335 5.52799 5.60729 5.61771 5.64339 5.64624 5.76186 6.29329 6.31863 6.33979 6.37042 6.41948 6.43922 6.47784 6.60389 6.62624 14.53065 49.85534 49.86522 49.88257 49.90946 49.94897 66.81895 66.83094 66.84285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.580686 -0.754373 0.335443 -0.656351 0.322144 0.437964 0.324105 -0.868105 0.570018 -0.741357 0.428076 0.330346 -0.646787 0.317647 0.324017 0.911362 -0.409184 -0.407016 -0.398634 -0.00000 0.1149 -5.2956 1.6521 5.5485 -51.2172 -62.7638 -43.4458 -0.4306 -2.7209 3.8142 1.2584 -10.2882 9.0298 -0.4306 -2.7209 3.8142 27.0678 -2.5839 24.0301 -16.7123 -23.8551 -5.3101 1.3635 -18.7557 -0.0523 -17.1448 -1351.5537 -571.1942 -268.7610 -21.2940 -68.9457 34.2295 30.7498 -8.1468 -12.4934 -284.1478 -156.9813 -133.4290 2.5222 37.6639 -19.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071921 RMSD=2.074e-09 PG=C01 [X(B1F3H10O5)] 0 -0.9147011548 1.1292617211 -0.6502645522 0 1.8909134293 1.8949040533 0.314693425 0 2.4128585555 2.4018083013 -0.3210349303 0 -2.7905584651 0.0729325613 1.7270500302 0 -1.9496889739 -0.3945228301 1.5931702607 0 2.4710927319 1.1503505667 0.6031667911 0 -2.7216851201 0.4669744188 2.6059945457 0 -0.026610868 0.6467280317 -0.8281271062 0 0.7376914325 1.1721066504 -0.388090751 0 -2.2393867999 1.8185405478 -0.3045965818 0 -2.5706320846 1.2609592252 0.4389966329 0 -2.8758242105 1.7044017081 -1.0224998192 0 3.2601707521 -0.3863313065 0.9446965909 0 3.1542141531 -0.6546203075 1.8662959348 0 2.634088598 -0.9373156889 0.4479924493 0 -0.0450648945 -0.8194380923 -0.5198955491 0 1.224639431 -1.3391615741 -0.8288160512 0 -0.3098575595 -1.027915003 0.8547014582 0 -1.0379158603 -1.4145100904 -1.2939475955 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9147,1.1293,-.6503;1.8909,1.8949,.3147;2.4129,2.4018,-.321;-2.7906,.0729,1.727;-1.9497,-.3945,1.5932;2.4711,1.1504,.6032;-2.7217,.467,2.606;-.0266,.6467,-.8281;.7377,1.1721,-.3881;-2.2394,1.8185,-.3046;-2.5706,1.261,.439;-2.8758,1.7044,-1.0225;3.2602,-.3863,.9447;3.1542,-.6546,1.8663;2.6341,-.9373,.448;-.0451,-.8194,-.5199;1.2246,-1.3392,-.8288;-.3099,-1.0279,.8547;-1.0379,-1.4145,-1.2939; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #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 5H2O-BF3/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 557.8816894362 19 19 19 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) -0.0177490968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064119 0.000000 3.577768 0.966193 0.000000 3.207226 5.218286 6.057546 0.000000 2.902778 4.650398 5.524081 0.971339 0.000000 3.610420 0.987008 1.556819 5.487159 4.786445 0.000000 3.782465 5.344634 6.218892 0.965689 1.537520 5.607429 0.000000 1.026245 2.557515 3.047698 3.807568 3.262685 2.922458 4.369088 0.000000 1.673610 1.531751 2.079146 4.257999 3.688053 1.996934 4.629152 1.026554 0.000000 1.532770 4.177168 4.688695 2.734689 2.929692 4.843463 3.245132 2.558047 3.047596 0.000000 1.986439 4.508073 5.168594 1.766028 2.111471 5.045610 2.312814 2.907736 3.411301 0.986687 0.000000 2.077342 4.954409 5.380390 3.198279 3.479216 5.615985 3.836790 3.045402 3.707197 0.966160 1.557484 0.000000 4.719161 2.734192 3.177064 6.118360 5.250069 1.760874 6.266629 3.874668 3.250839 6.055355 6.080095 6.774324 0.000000 5.106014 3.240906 3.830898 5.990747 5.117819 2.306528 6.027547 4.367044 3.776079 6.318246 6.203265 7.090239 0.965687 0.000000 4.250979 2.931134 3.433671 5.664220 4.755741 2.099761 5.942501 3.349179 2.957198 5.649062 5.649921 6.284915 0.970710 1.536890 0.000000 2.137918 3.436889 4.056767 3.658254 2.876316 3.387091 4.311652 1.498329 2.143905 3.438071 3.409695 3.825647 3.641043 3.994554 2.851064 0.000000 3.271356 3.494383 3.957848 4.964703 4.103014 3.130797 5.534756 2.347208 2.595732 4.716499 4.772008 5.110244 2.862974 3.384595 1.943776 1.406305 0.000000 2.698920 3.698361 4.534153 2.850743 1.906717 3.541440 3.334462 2.390935 2.735322 3.628962 3.243895 4.192091 3.628337 3.628011 2.973288 1.415307 2.299084 0.000000 2.626839 4.702977 5.236286 3.796139 3.194864 4.742436 4.645924 2.342740 3.265569 3.588170 3.537012 3.630317 4.954011 5.304576 4.092149 1.392487 2.311100 2.301351 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.0127,-.7851,-.973;-1.6736,-2.0728,-.2558;-2.1501,-2.4573,-1.0032;2.81,-.1625,1.6093;1.9209,.2283,1.5911;-2.3252,-1.4934,.2067;2.8017,-.7704,2.3596;.0741,-.3739,-1.0304;-.6198,-1.074,-.7437;2.4109,-1.3893,-.8019;2.6945,-1.0042,.0611;3.0168,-1.0286,-1.4625;-3.2693,-.1888,.9191;-3.1747,-.1515,1.8794;-2.7166,.535,.5828;-.0603,.9601,-.3615;-1.3848,1.3981,-.5394;.2077,.8431,1.0233;.8466,1.8364,-.9519; 1.3167055 0.7356344 0.6451603 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= 441 RedAO= T EigKep= 5.14D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111005552536 -707.143238344007 -0.032232791471 -707.143392071034 -0.000153727027 -707.143549038048 -0.000156967014 -707.143557985004 -0.000008946956 -707.143558756699 -0.000000771696 -707.143558787343 -0.000000030643 -707.143558795882 -0.000000008539 -707.143558795895 -0.000000000013 -707.143558795944 -0.000000000049 -707.143558796 10 7.047347069924e+02 -2.794218237031e+03 8.244662702219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1029S Fri Apr 21 22:49:14 2023 -24.65492 -24.65281 -24.64884 -19.16594 -19.13791 -19.13771 -19.13555 -19.13475 -6.86360 -1.20808 -1.16577 -1.16283 -1.06564 -1.03095 -1.02721 -1.01634 -1.01351 -0.59349 -0.58408 -0.54830 -0.54663 -0.54300 -0.53772 -0.52784 -0.50936 -0.50050 -0.44515 -0.43439 -0.42719 -0.41758 -0.41256 -0.40752 -0.40244 -0.39434 -0.38886 -0.37911 -0.36858 -0.34428 -0.33617 -0.33266 -0.33202 -0.00538 0.01742 0.02912 0.02976 0.07120 0.07517 0.09127 0.09916 0.11810 0.12512 0.13893 0.14199 0.14817 0.15312 0.16077 0.16710 0.16835 0.17130 0.18323 0.19360 0.19849 0.20221 0.20746 0.22513 0.22934 0.23393 0.23885 0.24751 0.25585 0.25863 0.26651 0.27501 0.28121 0.28327 0.29196 0.29765 0.30192 0.31232 0.32365 0.33361 0.34689 0.35984 0.36633 0.37928 0.38682 0.40486 0.40736 0.41357 0.43185 0.45964 0.47132 0.47739 0.48668 0.49658 0.50967 0.52390 0.52754 0.53587 0.54123 0.54767 0.55153 0.57796 0.59810 0.61532 0.62722 0.63632 0.65869 0.67120 0.67482 0.68459 0.70206 0.70556 0.72008 0.73358 0.76914 0.78189 0.78735 0.80088 0.81056 0.81986 0.82052 0.82838 0.85069 0.87172 0.88525 0.90861 0.92175 0.93380 0.94276 0.95622 0.96118 0.97852 0.98167 1.00445 1.01468 1.02089 1.02821 1.03940 1.04665 1.06203 1.08010 1.09334 1.09921 1.10770 1.11810 1.12331 1.14422 1.15389 1.15967 1.16585 1.18496 1.19033 1.19618 1.22802 1.23126 1.25353 1.25971 1.26365 1.27848 1.28641 1.30605 1.31449 1.32329 1.33372 1.33826 1.35436 1.36687 1.37314 1.38658 1.38919 1.39847 1.40595 1.43231 1.44844 1.46272 1.47357 1.49036 1.49671 1.51055 1.54545 1.55136 1.55773 1.59340 1.59505 1.60955 1.61230 1.62768 1.63839 1.66018 1.66480 1.67450 1.68998 1.70838 1.73102 1.76513 1.76944 1.79104 1.79915 1.82452 1.85326 1.86439 1.90560 1.99042 2.02118 2.02518 2.07735 2.10992 2.14124 2.16283 2.19730 2.24098 2.27147 2.28849 2.29711 2.35042 2.40585 2.51234 2.55606 2.61801 2.64417 2.67194 2.71913 2.73516 2.75212 2.76826 2.78935 2.79577 2.81755 2.82226 2.84273 2.85022 2.96479 3.05840 3.10774 3.13248 3.14344 3.16150 3.18908 3.24904 3.25794 3.28832 3.29621 3.30249 3.32142 3.35629 3.37037 3.38480 3.39601 3.43164 3.44383 3.45257 3.46493 3.49969 3.50024 3.51885 3.53394 3.54113 3.62273 3.65677 3.68202 3.71422 3.73747 3.76555 3.78050 3.82321 3.98927 4.02175 4.02628 4.03233 4.03488 4.10346 4.14818 4.18823 4.20124 4.25524 4.27553 4.29389 4.29554 4.31007 4.32412 4.37999 4.59875 4.61241 4.62489 4.62631 4.63850 4.65896 4.67771 4.69678 4.70349 4.71393 4.71946 4.74799 4.75434 4.76388 4.80254 4.81295 4.84212 4.84237 4.86538 4.89130 4.92768 4.94968 4.96387 4.99232 5.02828 5.03520 5.04558 5.06587 5.06865 5.09343 5.10323 5.12866 5.15302 5.16446 5.17133 5.18649 5.22996 5.25140 5.25772 5.28978 5.30137 5.31823 5.32621 5.35302 5.36414 5.38820 5.40987 5.42057 5.43505 5.44499 5.47653 5.48359 5.54976 5.56404 5.59561 5.60174 5.61500 5.63003 5.64726 5.69158 5.71083 5.72668 5.74928 5.75493 5.79392 5.80900 5.81598 5.88968 5.92641 6.07548 6.38823 6.45041 6.47088 6.49284 6.53287 6.56891 6.63844 6.64384 6.64753 6.65237 6.66728 6.70557 6.72606 6.74998 6.75228 6.78070 6.86231 6.89966 6.91312 6.93401 6.94675 6.95540 6.98052 6.99667 7.00478 7.02863 7.04767 7.08001 7.08853 7.13434 7.16626 7.21821 7.34211 7.36300 7.39938 7.42713 7.44764 7.64031 8.03793 8.04841 14.35564 14.35941 14.37953 14.38114 14.40478 14.40957 14.41846 14.42022 14.44223 14.44699 14.45159 14.46206 14.46870 14.47641 14.58401 14.66864 14.66961 14.67553 14.68141 14.77494 14.94376 15.04323 15.04396 15.07402 15.07639 16.00118 19.32267 19.34237 19.35369 19.36229 19.37701 19.37782 19.39955 19.40265 19.43769 19.45408 19.50699 19.54762 19.58099 19.60983 19.62155 49.99318 49.99864 50.01543 50.02677 50.10590 66.98068 67.05885 67.07132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.671683 -0.819128 0.305292 -0.713936 0.397538 0.503694 0.296012 -1.149830 0.666927 -0.787974 0.486549 0.294209 -0.672577 0.287216 0.363997 1.253361 -0.447604 -0.481499 -0.453929 -0.00000 0.1286 -5.3646 1.5722 5.5917 -50.2983 -62.0816 -43.4610 -0.3548 -2.6425 3.7492 1.6487 -10.1347 8.4859 -0.3548 -2.6425 3.7492 26.2066 -3.6037 23.1431 -16.1545 -23.9119 -4.7490 1.4179 -18.6042 -0.1954 -16.4656 -1329.2473 -565.9979 -270.2101 -18.1373 -65.8659 32.8802 30.4760 -8.6250 -12.5706 -283.1753 -157.2082 -133.0396 2.1654 37.0368 -19.1498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF10water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435588 RMSD=2.906e-09 Dipole=0.1766417,1.8783853,1.1314645 Quadrupole=1.035759,-5.0306233,3.9948642,-1.5566631,1.2504257,-5.9652045 PG=C01 [X(B1F3H10O5)] 0 -0.9147011548 1.1292617211 -0.6502645522 0 1.8909134293 1.8949040533 0.314693425 0 2.4128585555 2.4018083013 -0.3210349303 0 -2.7905584651 0.0729325613 1.7270500302 0 -1.9496889739 -0.3945228301 1.5931702607 0 2.4710927319 1.1503505667 0.6031667911 0 -2.7216851201 0.4669744188 2.6059945457 0 -0.026610868 0.6467280317 -0.8281271062 0 0.7376914325 1.1721066504 -0.388090751 0 -2.2393867999 1.8185405478 -0.3045965818 0 -2.5706320846 1.2609592252 0.4389966329 0 -2.8758242105 1.7044017081 -1.0224998192 0 3.2601707521 -0.3863313065 0.9446965909 0 3.1542141531 -0.6546203075 1.8662959348 0 2.634088598 -0.9373156889 0.4479924493 0 -0.0450648945 -0.8194380923 -0.5198955491 0 1.224639431 -1.3391615741 -0.8288160512 0 -0.3098575595 -1.027915003 0.8547014582 0 -1.0379158603 -1.4145100904 -1.2939475955