Gaussian 16 GINC-CIBELES2-332 LAMSABHI Optimization 6Agua-BF3 CONF57 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.187,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8861,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1759;-.1546,3.6519,.4121;-.7459,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2396,-2.5117,2.8368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212318/Gau-6590.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212318/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF5 #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 6Agua-BF3 CONF57 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -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 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3868 1.3862 1.3978 1.5036 1.0335 1.0432 1.4897 1.4566 0.9625 0.9632 0.9634 0.9956 0.964 1.6575 0.9639 0.9876 1.723 0.9628 1.7738 0.9814 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 12 20 20 16 22 22 110.6843 110.2719 107.4356 110.1308 108.2125 110.0444 115.3136 113.8099 109.096 107.4048 107.0965 105.2419 107.7349 103.3639 105.0897 103.6948 101.7894 101.308 105.3437 104.3774 107.8417 102.4316 103.7929 102.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 16 20 6 7 12 16 20 13 11 19 21 19 13 11 19 21 19 10 9 1 1 1 10 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5405 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 178.6301 178.9566 172.7994 178.6745 180.5706 179.7004 178.8507 179.9523 181.37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 12 8 12 168.3491 -64.4739 48.8053 175.9823 -71.5739 55.603 31.8584 -80.5071 162.0407 49.6752 -100.2041 10.4878 130.5574 -118.7507 57.8187 -52.9618 171.7176 60.9371 44.9808 -61.4728 156.5385 50.085 -112.0206 -0.8731 -5.4532 105.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 664.0973502763 22 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 40 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00069 0.00185 0.00278 0.00464 0.00643 0.01139 0.01272 0.01483 0.01755 0.02029 0.02238 0.02757 0.02800 0.02966 0.03522 0.04140 0.04512 0.05116 0.05273 0.05898 0.06235 0.06696 0.06792 0.07367 0.08251 0.09016 0.10292 0.10492 0.10715 0.11626 0.12258 0.12966 0.13578 0.14361 0.15164 0.15952 0.17387 0.19829 0.22583 0.25084 0.27486 0.32641 0.38222 0.40681 0.44593 0.46810 0.48126 0.48813 0.50796 0.51290 0.54270 0.54579 0.54749 0.54891 0.55052 0.55647 0.57620 0.73081 1.52862 -1.01717333e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63073 2.63244 2.71109 2.81995 1.93614 1.95285 2.90710 2.83949 1.82478 1.83638 1.83506 1.87512 1.82571 3.23774 1.82564 1.86429 3.34713 1.82505 3.35781 1.86027 1.82496 1.96053 1.90383 1.89107 1.89903 1.89334 1.91582 2.00719 2.01956 1.91275 1.89381 1.92064 1.84565 1.91694 1.77984 1.84672 1.83013 1.77795 1.92416 1.86956 1.83157 1.78991 1.68441 1.83212 1.94097 3.09249 3.18015 3.08818 2.92819 3.07596 3.12379 3.11424 3.12886 3.01877 3.04448 -3.13050 -0.87137 1.01984 -3.00421 -1.05310 1.20603 0.12955 -1.89355 2.45524 0.43214 -1.53571 0.41300 2.45819 -1.87629 1.09514 -0.81940 -3.13377 1.23488 -0.01022 -1.88392 1.96360 0.08990 -1.30987 0.62681 0.62610 2.56278 -0.00002 -0.00001 -0.00008 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00010 0.00011 0.00004 -0.00035 -0.00011 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00016 0.00000 -0.00002 0.00040 -0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00000 -0.00023 -0.00007 -0.00002 0.00002 -0.00014 -0.00014 0.00001 0.00001 -0.00009 -0.00020 0.00013 0.00003 0.00011 -0.00026 -0.00004 -0.00029 0.00002 -0.00003 -0.00005 0.00017 -0.00000 0.00008 0.00004 0.00007 0.00009 0.00002 -0.00017 -0.00049 -0.00023 -0.00055 -0.00018 -0.00050 0.00068 0.00073 0.00046 0.00050 0.00023 0.00012 0.00040 0.00028 -0.00022 -0.00033 -0.00031 -0.00042 0.00043 0.00065 0.00024 0.00046 -0.00033 -0.00013 -0.00044 -0.00025 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 0.00000 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 -0.00001 0.00000 0.00008 -0.00010 0.00011 0.00004 -0.00035 -0.00011 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00016 0.00000 -0.00002 0.00040 -0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00000 0.00002 -0.00000 -0.00023 -0.00007 -0.00002 0.00002 -0.00014 -0.00014 0.00001 0.00001 -0.00009 -0.00020 0.00013 0.00003 0.00011 -0.00026 -0.00004 -0.00029 0.00002 -0.00003 -0.00005 0.00017 -0.00000 0.00008 0.00004 0.00007 0.00009 0.00002 -0.00017 -0.00049 -0.00023 -0.00055 -0.00018 -0.00050 0.00068 0.00073 0.00046 0.00050 0.00023 0.00012 0.00040 0.00028 -0.00022 -0.00033 -0.00031 -0.00042 0.00043 0.00065 0.00024 0.00046 -0.00033 -0.00013 -0.00044 -0.00025 2.63072 2.63244 2.71117 2.81985 1.93625 1.95289 2.90675 2.83938 1.82478 1.83639 1.83506 1.87513 1.82571 3.23758 1.82564 1.86427 3.34752 1.82505 3.35785 1.86027 1.82496 1.96055 1.90380 1.89111 1.89898 1.89336 1.91582 2.00722 2.01956 1.91253 1.89374 1.92062 1.84567 1.91680 1.77970 1.84673 1.83013 1.77786 1.92395 1.86969 1.83160 1.79003 1.68415 1.83207 1.94068 3.09252 3.18012 3.08814 2.92836 3.07596 3.12387 3.11428 3.12893 3.01886 3.04450 -3.13067 -0.87185 1.01961 -3.00476 -1.05328 1.20553 0.13024 -1.89282 2.45570 0.43264 -1.53547 0.41311 2.45859 -1.87601 1.09492 -0.81973 -3.13408 1.23446 -0.00979 -1.88327 1.96384 0.09036 -1.31019 0.62668 0.62566 2.56253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.001531 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.051969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3921 1.393 1.4346 1.4923 1.0246 1.0334 1.5384 1.5026 0.9656 0.9718 0.9711 0.9923 0.9661 1.7133 0.9661 0.9865 1.7712 0.9658 1.7769 0.9844 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 12 20 20 16 22 22 112.3302 109.0816 108.3503 108.8065 108.4806 109.7684 115.0038 115.7125 109.5926 108.5076 110.0444 105.7482 109.8325 101.9773 105.8095 104.8585 101.8688 110.246 107.118 104.9412 102.5546 96.5096 104.9727 111.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 16 20 6 7 12 16 13 11 19 21 19 13 11 19 21 10 9 1 1 1 10 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.1867 -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 = 0.0 182.2094 176.9399 167.7728 176.2394 178.98 178.433 179.2703 172.9628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 12 8 -179.3644 -49.9256 58.4324 -172.1288 -60.3383 69.1006 7.4228 -108.4923 140.6747 24.7596 -87.9895 23.6629 140.8439 -107.5037 62.747 -46.9482 -179.5516 70.7532 -0.5858 -107.9406 112.5058 5.151 -75.0498 35.9138 35.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0205499134 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.714,.0476,.4506;1.303,1.2126,-.0176;1.523,-.5647,1.3952;-.5408,.3262,.9998;.5687,-.8855,-.7194;.3171,-1.8589,-.4798;-.0806,-.5371,-1.4579;.1869,2.7852,-2.6041;-1.238,2.6154,.6257;-1.1443,-2.0237,2.4557;-.9899,-.0198,-2.4713;-.9145,.9729,-2.4603;-.0477,-3.2512,-.0956;.7563,-3.7825,-.119;-1.8862,-.2092,-2.1712;-.2754,-3.1714,.8621;-1.0657,3.4495,.1758;-.1546,3.6519,.4121;-.7458,2.6216,-2.4321;-.8794,2.9218,-1.5073;-.6129,-2.8251,2.5159;.2395,-2.5117,2.8368; 0.000000 1.386833 0.000000 1.386239 2.281026 0.000000 1.397759 2.284795 2.282349 0.000000 1.503570 2.331013 2.342061 2.378048 0.000000 2.158194 3.258740 2.577729 2.774900 1.033534 0.000000 2.148333 2.655169 3.272929 2.645243 1.043172 1.691698 0.000000 4.135625 3.226242 5.385274 4.423178 4.143894 5.108548 3.524672 0.000000 3.230235 2.972921 4.281108 2.422066 4.162912 4.864138 3.952101 3.534233 0.000000 3.429871 4.751847 3.219897 2.829493 3.783041 3.283315 4.319417 7.106309 4.987906 0.000000 3.383079 3.577223 4.643426 3.517150 2.499561 3.009456 1.456570 3.044732 4.073976 5.321222 0.000000 3.461368 3.307712 4.813517 3.539781 2.946877 3.668559 1.995109 2.125579 3.510757 5.761899 0.995633 0.000000 3.429298 4.664235 3.450569 3.773677 2.522970 1.489660 3.036912 6.541051 6.029385 3.036145 4.119927 4.917927 0.000000 3.872387 5.025858 3.637933 4.451437 2.964449 2.005764 3.609023 7.045138 6.742708 3.651629 4.768683 5.557578 0.963943 0.000000 3.701403 4.102432 4.946487 3.485994 2.931093 3.230593 1.968870 3.667648 4.027565 5.025050 0.963990 1.557307 4.116021 4.895107 0.000000 3.392676 4.741786 3.211428 3.510405 2.905037 1.968400 3.515657 6.907243 5.871110 2.147493 4.642790 5.350003 0.987626 1.549281 4.535473 0.000000 3.849107 3.263718 4.929662 3.272512 4.718588 5.524596 4.419568 3.120661 0.963205 5.929595 4.364545 3.620128 6.782977 7.463752 4.423590 6.703157 0.000000 3.707718 2.873970 4.643324 3.399258 4.732022 5.602445 4.588090 3.156833 1.514522 6.113007 4.742744 4.000642 6.922561 7.508785 4.957882 6.839257 0.962766 0.000000 4.131169 3.465958 5.472505 4.133887 4.118395 5.001634 3.371844 0.962522 3.097154 6.754892 2.652918 1.657507 6.358943 6.972723 3.062991 6.680769 2.754846 3.082359 0.000000 3.825358 3.147001 5.133391 3.624564 4.148901 5.034134 3.550303 1.535817 2.184536 6.343014 3.097461 2.169630 6.386707 7.039163 3.355202 6.565555 1.773777 2.177823 0.981411 0.000000 3.778647 5.137276 3.305611 3.497739 3.952901 3.282181 4.616139 7.637355 5.793283 0.963400 5.734488 6.267210 2.705716 3.119934 5.516603 1.723046 6.711992 6.825484 7.359798 7.020227 0.000000 3.531171 4.811324 2.741578 3.469484 3.924252 3.381145 4.737682 7.593657 5.775765 1.516066 5.991471 6.444651 3.037791 3.258611 5.907661 2.144700 6.657357 6.635129 7.421828 7.046034 0.963238 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2815,-.586,.6326;-.8863,-.8329,1.3387;1.3495,-1.2635,1.2001;.128,-.9636,-.7044;.5592,.889,.7228;1.4963,1.1827,.4006;-.1626,1.4826,.2594;-3.5825,.8713,.8543;-2.1498,-1.5843,-1.2453;2.7871,-1.014,-1.6702;-1.1903,2.2823,-.3933;-2.0529,1.7946,-.2972;2.8547,1.5679,-.0742;3.4131,1.6907,.7018;-.9983,2.274,-1.3379;3.1888,.7435,-.5034;-3.0686,-1.6167,-.958;-3.0278,-2.0812,-.1157;-3.4759,.9684,-.0973;-3.3398,.0523,-.422;3.5881,-.7877,-1.1851;3.5619,-1.3666,-.4157; 1.1911986 0.5166782 0.4434791 -24.64388 -24.64328 -24.64228 -19.15205 -19.14158 -19.13834 -19.13764 -19.13522 -19.12789 -6.85842 -1.20542 -1.15970 -1.15798 -1.05675 -1.03669 -1.03258 -1.02545 -1.01742 -1.00852 -0.58514 -0.57580 -0.54530 -0.54365 -0.54167 -0.54057 -0.53396 -0.53042 -0.50738 -0.49768 -0.44357 -0.42984 -0.42468 -0.42320 -0.41084 -0.40737 -0.40451 -0.39878 -0.38942 -0.38327 -0.37026 -0.36209 -0.34031 -0.33529 -0.33318 -0.33175 -0.32603 -0.00790 0.01036 0.02634 0.03052 0.06762 0.07040 0.08715 0.10133 0.10662 0.11787 0.12595 0.13468 0.14093 0.14507 0.15551 0.15990 0.16015 0.16968 0.17367 0.17843 0.17892 0.18828 0.19306 0.20072 0.21138 0.21803 0.22059 0.23727 0.25099 0.25520 0.25765 0.26299 0.26526 0.26695 0.28007 0.28734 0.29404 0.29525 0.30083 0.31189 0.31560 0.32410 0.33297 0.35017 0.35248 0.36822 0.37148 0.38923 0.39787 0.40429 0.42866 0.45021 0.48074 0.48669 0.49554 0.50506 0.51164 0.51482 0.53502 0.54051 0.54966 0.55881 0.56201 0.57964 0.59624 0.61776 0.63040 0.63999 0.65612 0.67645 0.68627 0.75581 0.91644 0.92923 0.94171 0.94640 0.96029 0.96643 0.97320 0.97911 0.99259 1.00362 1.01495 1.02272 1.03163 1.05560 1.05672 1.07998 1.10253 1.11210 1.12577 1.17464 1.20793 1.22209 1.22473 1.26550 1.27721 1.29960 1.30765 1.31538 1.32508 1.32578 1.35049 1.35991 1.36963 1.39187 1.39732 1.40683 1.41750 1.41956 1.42979 1.44698 1.46079 1.46855 1.48175 1.50090 1.52545 1.55917 1.56525 1.58969 1.60202 1.62662 1.63749 1.65200 1.65300 1.67824 1.67884 1.71614 1.73149 1.77709 1.78418 1.80628 1.89235 1.96310 1.98459 1.98995 2.00542 2.01917 2.03166 2.04167 2.07131 2.08513 2.09528 2.15465 2.26526 2.30165 2.31047 2.35145 2.35833 2.37726 2.42136 2.44324 2.59481 2.61238 2.63347 2.65331 2.65875 2.67916 2.68502 2.74173 2.78555 2.81248 2.85386 2.87656 3.08021 3.08147 3.10613 3.11777 3.12412 3.13035 3.14338 3.15590 3.16633 3.21780 3.22943 3.26949 3.30392 3.31006 3.31889 3.32199 3.32914 3.46136 3.58079 3.65129 3.69225 3.69812 3.72132 3.77938 3.80325 3.80673 3.80807 3.81864 3.83548 3.84167 3.86941 3.87578 3.89272 3.89753 3.90033 3.93187 3.93718 3.97020 3.98232 4.10265 4.26724 4.28093 4.39771 4.65179 4.66113 4.98917 4.99440 5.00063 5.01074 5.01336 5.10023 5.34879 5.37006 5.37829 5.39382 5.41706 5.58593 5.59136 5.60224 5.65491 5.66500 5.68679 5.83290 6.29865 6.32877 6.36598 6.38673 6.43364 6.45148 6.48289 6.58542 6.61792 14.57479 49.87211 49.89174 49.89781 49.90672 49.93507 49.96252 66.83455 66.84262 66.85265 1-A. 2.3130 0.2108 -0.6845 2.4213 -61.6385 -64.4669 -62.2778 3.7384 -1.6882 1.5723 1.1559 -1.6725 0.5166 3.7384 -1.6882 1.5723 50.7138 -31.0189 -11.3471 10.2496 -9.3741 74.7313 -3.6982 14.4754 -0.0197 17.2435 -2139.2521 -730.9492 -305.3119 64.5787 1.2156 21.2897 -11.1887 -4.6801 -5.2389 -441.5154 -399.5865 -157.5146 6.3364 -5.5762 -14.4528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; 0.000000 1.392121 0.000000 1.393028 2.313472 0.000000 1.434646 2.302616 2.299405 0.000000 1.492253 2.339414 2.342051 2.394407 0.000000 2.137525 3.263176 2.631615 2.693486 1.024561 0.000000 2.152405 2.586086 3.274793 2.770824 1.033406 1.681589 0.000000 4.128922 3.151422 5.383150 4.352862 4.292411 5.197519 3.648028 0.000000 2.848443 2.876433 3.966938 1.859381 3.616222 4.104002 3.472277 3.415429 0.000000 2.866567 4.090658 3.082238 1.916127 3.285962 2.918765 3.797924 6.114358 3.284812 0.000000 3.468759 3.505417 4.712119 3.821937 2.535316 3.043155 1.502595 3.118101 3.845243 4.891760 0.000000 3.548501 3.281613 4.892474 3.765300 3.007387 3.674391 2.046695 2.200436 3.360196 5.094015 0.992272 0.000000 3.445770 4.713487 3.596196 3.621156 2.562097 1.538369 3.065153 6.604717 5.088627 2.934596 4.175032 4.900056 0.000000 3.857110 5.124416 3.679278 4.225875 3.040521 2.075658 3.698139 7.272507 5.841344 3.497583 4.895368 5.646752 0.966088 0.000000 3.990730 4.233036 5.224568 4.068873 3.016556 3.255012 2.046048 3.748371 4.007501 4.836531 0.966123 1.561530 4.085898 4.900967 0.000000 3.405981 4.759812 3.492421 3.238752 2.914011 1.992423 3.466735 6.756029 4.740334 2.114284 4.603491 5.192880 0.986542 1.557533 4.466616 0.000000 3.720544 3.512026 4.884746 2.828370 4.387687 4.920522 4.071786 3.180575 0.971772 4.167754 4.117566 3.453101 5.913965 6.709060 4.228946 5.595209 0.000000 4.094169 3.704790 5.117124 3.248263 4.992863 5.585266 4.781457 3.458017 1.535705 4.652160 4.914193 4.196038 6.621710 7.358559 5.120681 6.257432 0.965774 0.000000 4.190056 3.488441 5.539476 4.181676 4.212533 5.000559 3.448070 0.965635 3.083185 5.782918 2.704664 1.713337 6.289165 7.044364 3.126859 6.406890 2.757162 3.250602 0.000000 3.845939 3.257572 5.183122 3.556232 4.122434 4.854907 3.498800 1.546511 2.193607 5.145155 3.063808 2.153565 6.080117 6.862597 3.373066 6.048630 1.776879 2.297328 0.984415 0.000000 3.664137 4.960611 3.732766 2.857697 3.827204 3.222105 4.344512 6.950958 4.170539 0.971070 5.411808 5.734092 2.738605 3.230188 5.240616 1.771223 5.008671 5.537953 6.564684 5.963730 0.000000 4.052750 5.353683 3.795853 3.343013 4.389482 3.795738 5.045727 7.619294 4.770544 1.536286 6.224703 6.536526 3.258626 3.503964 6.126631 2.303804 5.639386 6.051158 7.310106 6.680675 0.965725 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.2608,1.0788;-.8665,-.334,1.7446;1.4274,-.5881,1.9039;.3349,-1.1641,-.0357;.5404,1.1374,.5921;1.4089,1.3036,.0746;-.2559,1.5409,.0714;-3.6872,.396,.5437;-1.2991,-1.6623,-.7698;1.9586,-1.3382,-1.0381;-1.4176,2.1788,-.6366;-2.1981,1.5694,-.5733;2.6982,1.4864,-.7444;3.4314,1.7091,-.1561;-1.2255,2.2618,-1.5798;2.8741,.5675,-1.0573;-2.1779,-1.8357,-1.1466;-2.5003,-2.6145,-.6752;-3.4982,.4669,-.4006;-3.0833,-.3926,-.6416;2.7659,-1.1339,-1.5376;3.4587,-1.6601,-1.1182; 1.0032162 0.5562174 0.5295169 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 9.09988719e-01 8.29522287e-02 -2.69292763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001027548 -0.004700519 -0.005938383 0.003724202 0.009257944 -0.003942938 0.005810770 -0.006223920 0.006961689 -0.008602906 0.002826517 0.002998283 -0.000354146 -0.001300003 -0.001257280 0.001176827 0.004299989 -0.000156050 0.002326133 -0.000977583 0.003314011 0.003257237 0.000720523 -0.001347067 -0.000817696 -0.004871283 0.002139460 -0.002844431 0.003153274 -0.000025071 -0.000557390 -0.000011043 -0.002741121 -0.000169436 0.000211456 -0.000062915 -0.001487584 -0.001814217 -0.000553112 0.001740744 -0.001940537 -0.000660021 -0.002491902 -0.000842659 -0.000050820 -0.000503006 -0.000162475 0.000884892 -0.002535752 0.001587155 -0.001711751 0.003567713 0.001702516 0.000982620 -0.001834513 0.000288113 -0.001978270 -0.000704487 0.001030401 0.001925226 -0.001358681 -0.002899640 -0.000311556 0.003685853 0.000665992 0.001530175 0.009257944 0.002971693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588854017560 -783.588856672535 -0.000002654975 -783.588856667636 0.000000004899 -783.588856707449 -0.000000039813 -783.588856707822 -0.000000000373 -783.588856707894 -0.000000000071 -783.588856708 6 7.810542287962e+02 -3.198879798528e+03 9.642297583212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT35522.400S Fri Sep 30 03:22:57 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.900107 -0.410946 -0.407277 -0.406042 -0.914519 0.582514 0.578886 0.306576 0.306790 0.300840 -0.772519 0.474670 -0.767649 0.332797 0.324883 0.446261 -0.588106 0.297801 -0.733039 0.422575 -0.575987 0.301381 -0.00000 -24.66118 -24.65146 -24.65096 -19.16639 -19.13820 -19.13625 -19.13538 -19.13304 -19.12648 -6.87395 -1.21222 -1.16888 -1.16662 -1.06665 -1.03120 -1.02735 -1.02101 -1.01588 -1.00665 -0.59744 -0.58619 -0.55111 -0.54759 -0.54155 -0.54097 -0.53361 -0.52844 -0.51359 -0.50235 -0.44441 -0.43543 -0.42900 -0.42376 -0.41190 -0.40805 -0.40512 -0.40171 -0.39321 -0.38695 -0.38033 -0.37292 -0.34196 -0.33614 -0.33029 -0.32971 -0.32513 -0.00638 0.01521 0.02765 0.03005 0.07115 0.07258 0.08250 0.09275 0.11214 0.11570 0.12630 0.13422 0.14374 0.14757 0.15568 0.16022 0.16291 0.17559 0.17752 0.18208 0.18510 0.18792 0.19339 0.20595 0.21517 0.21973 0.22547 0.23023 0.23860 0.25166 0.25336 0.25848 0.26320 0.27003 0.27982 0.28556 0.28822 0.29613 0.29948 0.30231 0.30960 0.31368 0.31913 0.33917 0.34955 0.35818 0.37299 0.38193 0.40230 0.41626 0.42589 0.43229 0.46079 0.48301 0.49968 0.50567 0.51911 0.51988 0.52540 0.53638 0.54155 0.55960 0.56709 0.58032 0.59564 0.61505 0.62691 0.64598 0.66562 0.67471 0.68309 0.75919 0.92357 0.92591 0.95236 0.96304 0.97369 0.98237 0.98286 0.99271 1.00044 1.00937 1.01967 1.02203 1.04353 1.07537 1.08542 1.09837 1.10308 1.10749 1.11930 1.16340 1.21580 1.22804 1.24392 1.24909 1.27501 1.28613 1.29209 1.31525 1.32757 1.33267 1.34673 1.35316 1.37653 1.38422 1.38707 1.39521 1.39727 1.40883 1.42533 1.43351 1.44485 1.45903 1.46731 1.47964 1.50948 1.52337 1.55607 1.56149 1.59058 1.62243 1.62839 1.64233 1.65274 1.66878 1.68402 1.71224 1.74470 1.75330 1.77445 1.80606 1.88208 1.94403 1.97525 2.01020 2.01464 2.02022 2.03109 2.03664 2.04692 2.10283 2.17942 2.23448 2.26712 2.28563 2.31730 2.34600 2.36192 2.37766 2.40231 2.45217 2.58996 2.60106 2.60375 2.63694 2.65362 2.69186 2.70366 2.73762 2.75312 2.78644 2.82434 2.87573 3.07698 3.08596 3.09148 3.10809 3.11323 3.12043 3.14390 3.15706 3.17563 3.20910 3.22695 3.25518 3.29221 3.29691 3.30816 3.32395 3.33246 3.46111 3.60711 3.66352 3.68763 3.69872 3.72542 3.77184 3.78029 3.79667 3.79909 3.81337 3.82548 3.84453 3.87637 3.88318 3.88827 3.88926 3.91190 3.91470 3.92508 3.94411 3.97039 4.07990 4.23438 4.25514 4.37802 4.62917 4.65355 4.97575 4.99396 5.00240 5.00793 5.01429 5.07508 5.34477 5.36909 5.37593 5.40368 5.40915 5.54152 5.61172 5.63350 5.64946 5.65401 5.67073 5.78122 6.30746 6.32729 6.35331 6.36817 6.41271 6.44761 6.55053 6.60071 6.67078 14.53679 49.86482 49.87673 49.88752 49.90421 49.92609 49.95018 66.82485 66.83161 66.84787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.912811 -0.390886 -0.392054 -0.422980 -0.885428 0.580158 0.591350 0.305961 0.337102 0.318200 -0.762383 0.451186 -0.751787 0.332347 0.326413 0.436328 -0.683019 0.322703 -0.718947 0.420951 -0.646272 0.318244 -0.00000 1.14317581e+00 -3.34237488e-01 -4.75526534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9057 -0.8495 -1.2087 3.2597 -48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151 12.1324 3.7088 -15.8411 5.7010 -3.8742 -1.9151 93.0293 -40.1926 -0.3106 4.2500 -25.2531 36.5988 -17.3791 20.3540 -0.0672 12.8366 -1331.7956 -621.0840 -571.6031 63.6922 -110.0574 57.6383 -11.0396 19.0665 -38.0926 -282.8584 -413.5297 -202.3678 30.3915 10.7714 -18.7330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5888567 8.196E-9 2.998E-5 -12.1364664,11.544974,0.5914924,0.0284632,1.0267174,-0.7787461 C01 [X(B1F3H12O6)] -0.2828696 -0.8658272 0.9027841 -0.000063857 0.000018513 0.000062832 0.000001837 -0.000010403 0.000031892 -0.000011780 0.000009109 0.000009085 0.000058831 -0.000019630 -0.000037917 -0.000057825 0.000007018 -0.000024689 0.000035642 0.000047476 -0.000014191 0.000037984 0.000006678 0.000024996 -0.000014659 0.000015942 0.000024075 -0.000024317 0.000010204 0.000011443 -0.000011640 -0.000010939 0.000036923 0.000000626 0.000021107 -0.000035392 0.000005322 -0.000015822 0.000020049 0.000060261 -0.000014813 -0.000027824 -0.000013925 -0.000008871 -0.000012320 0.000025394 0.000017522 -0.000015700 -0.000023202 0.000001655 0.000012423 -0.000008439 -0.000028724 0.000041104 -0.000029316 -0.000022315 -0.000003098 0.000009869 0.000022244 0.000028514 0.000010065 0.000009614 -0.000014708 0.000040936 -0.000046181 -0.000104879 -0.000027807 -0.000009386 -0.000012620 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; Gaussian 16 GINC-CIBELES2-332 LAMSABHI Optimization 6Agua-BF3 CONF57 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; Optimization 6Agua-BF3 CONF57 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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/6H2O/6Agua-BF3/water/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 21 18 20 20 22 1.3921 1.393 1.4346 1.4923 1.0246 1.0334 1.5384 1.5026 0.9656 0.9718 0.9711 0.9923 0.9661 1.7133 0.9661 0.9865 1.7712 0.9658 1.7769 0.9844 0.9657 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 12 20 20 16 22 22 112.3302 109.0816 108.3503 108.8065 108.4806 109.7684 115.0038 115.7125 109.5926 108.5076 110.0444 105.7482 109.8325 101.9773 105.8095 104.8585 101.8688 110.246 107.118 104.9412 102.5546 96.5096 104.9727 111.2095 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 16 20 6 7 12 16 20 13 11 19 21 19 13 11 19 21 19 10 9 1 1 1 10 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.1867 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 182.2094 176.9399 167.7728 176.2394 178.98 178.433 179.2703 172.9628 174.4361 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 8 12 8 12 -179.3644 -49.9256 58.4324 -172.1288 -60.3383 69.1006 7.4228 -108.4923 140.6747 24.7596 -87.9895 23.6629 140.8439 -107.5037 62.747 -46.9482 -179.5516 70.7532 -0.5858 -107.9406 112.5058 5.151 -75.0498 35.9138 35.8729 146.8365 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|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. -0.00072 0.00049 0.00060 0.00242 0.00395 0.00579 0.00645 0.00752 0.00783 0.00964 0.01003 0.01060 0.01148 0.01323 0.01374 0.01714 0.01977 0.02128 0.02210 0.02306 0.02404 0.02483 0.02565 0.02883 0.03031 0.03231 0.04083 0.04281 0.04896 0.06162 0.06927 0.07295 0.07495 0.07519 0.08053 0.08687 0.09428 0.09507 0.11454 0.14434 0.18028 0.19095 0.26009 0.29788 0.32912 0.34279 0.35077 0.39714 0.43368 0.45307 0.46190 0.48869 0.49657 0.52370 0.52397 0.52456 0.52478 0.52523 0.66287 1.49366 Angle between quadratic step and forces= 71.12 degrees. 1 2 3 0.00925661 0.00007906 0.00000001 0.00007089 0.00000663 0.00000663 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63073 2.63244 2.71109 2.81995 1.93614 1.95285 2.90710 2.83949 1.82478 1.83638 1.83506 1.87512 1.82571 3.23774 1.82564 1.86429 3.34713 1.82505 3.35781 1.86027 1.82496 1.96053 1.90383 1.89107 1.89903 1.89334 1.91582 2.00719 2.01956 1.91275 1.89381 1.92064 1.84565 1.91694 1.77984 1.84672 1.83013 1.77795 1.92416 1.86956 1.83157 1.78991 1.68441 1.83212 1.94097 3.09249 3.18015 3.08818 2.92819 3.07596 3.12379 3.11424 3.12886 3.01877 3.04448 -3.13050 -0.87137 1.01984 -3.00421 -1.05310 1.20603 0.12955 -1.89355 2.45524 0.43214 -1.53571 0.41300 2.45819 -1.87629 1.09514 -0.81940 -3.13377 1.23488 -0.01022 -1.88392 1.96360 0.08990 -1.30987 0.62681 0.62610 2.56278 -0.00002 -0.00001 -0.00008 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00008 0.00012 -0.00072 0.00013 -0.00007 -0.00048 -0.00073 0.00155 -0.00003 -0.00003 -0.00007 -0.00013 -0.00001 0.00047 -0.00007 0.00030 -0.00577 -0.00005 0.00049 -0.00006 -0.00007 -0.00011 0.00016 -0.00027 -0.00005 -0.00023 0.00052 0.00073 0.00142 -0.00057 -0.00108 -0.00022 -0.00018 0.00462 0.00025 0.00057 -0.00010 0.00080 -0.00245 0.00077 0.00010 -0.00120 0.00593 0.00072 0.00569 0.00013 0.00143 -0.00040 0.00058 0.00056 -0.00398 0.00155 0.00031 -0.00108 -0.00044 0.00258 0.00389 0.00302 0.00433 0.00292 0.00422 -0.00546 -0.00466 -0.00365 -0.00285 -0.00019 0.00275 -0.00127 0.00168 0.00123 0.00139 0.00020 0.00037 -0.01450 -0.01975 -0.00866 -0.01391 0.00267 0.00318 0.00226 0.00277 0.00008 0.00012 -0.00072 0.00013 -0.00007 -0.00048 -0.00073 0.00155 -0.00003 -0.00003 -0.00007 -0.00013 -0.00001 0.00047 -0.00007 0.00030 -0.00577 -0.00005 0.00049 -0.00006 -0.00007 -0.00011 0.00016 -0.00027 -0.00005 -0.00023 0.00052 0.00073 0.00142 -0.00057 -0.00108 -0.00022 -0.00018 0.00461 0.00025 0.00056 -0.00010 0.00080 -0.00245 0.00077 0.00010 -0.00120 0.00591 0.00068 0.00568 0.00013 0.00143 -0.00040 0.00057 0.00056 -0.00398 0.00155 0.00031 -0.00107 -0.00044 0.00258 0.00389 0.00302 0.00433 0.00292 0.00423 -0.00546 -0.00466 -0.00364 -0.00284 -0.00019 0.00275 -0.00127 0.00168 0.00123 0.00139 0.00020 0.00037 -0.01449 -0.01977 -0.00864 -0.01393 0.00267 0.00318 0.00226 0.00277 2.63081 2.63256 2.71037 2.82008 1.93607 1.95237 2.90637 2.84104 1.82475 1.83635 1.83498 1.87499 1.82570 3.23821 1.82557 1.86459 3.34136 1.82500 3.35831 1.86021 1.82489 1.96042 1.90400 1.89080 1.89898 1.89311 1.91634 2.00793 2.02099 1.91218 1.89273 1.92042 1.84548 1.92155 1.78009 1.84729 1.83002 1.77874 1.92171 1.87033 1.83167 1.78871 1.69032 1.83280 1.94665 3.09262 3.18159 3.08778 2.92876 3.07652 3.11981 3.11579 3.12917 3.01770 3.04405 -3.12792 -0.86748 1.02286 -2.99989 -1.05019 1.21026 0.12409 -1.89821 2.45159 0.42929 -1.53590 0.41575 2.45692 -1.87461 1.09637 -0.81801 -3.13356 1.23524 -0.02471 -1.90369 1.95495 0.07597 -1.30719 0.62999 0.62836 2.56555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.043571 0.009280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680302e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0169790966 22 22 22 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) -0.0207458972 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392121 0.000000 1.393028 2.313472 0.000000 1.434646 2.302616 2.299405 0.000000 1.492253 2.339414 2.342051 2.394407 0.000000 2.137525 3.263176 2.631615 2.693486 1.024561 0.000000 2.152405 2.586086 3.274793 2.770824 1.033406 1.681589 0.000000 4.128922 3.151422 5.383150 4.352862 4.292411 5.197519 3.648028 0.000000 2.848443 2.876433 3.966938 1.859381 3.616222 4.104002 3.472277 3.415429 0.000000 2.866567 4.090658 3.082238 1.916127 3.285962 2.918765 3.797924 6.114358 3.284812 0.000000 3.468759 3.505417 4.712119 3.821937 2.535316 3.043155 1.502595 3.118101 3.845243 4.891760 0.000000 3.548501 3.281613 4.892474 3.765300 3.007387 3.674391 2.046695 2.200436 3.360196 5.094015 0.992272 0.000000 3.445770 4.713487 3.596196 3.621156 2.562097 1.538369 3.065153 6.604717 5.088627 2.934596 4.175032 4.900056 0.000000 3.857110 5.124416 3.679278 4.225875 3.040521 2.075658 3.698139 7.272507 5.841344 3.497583 4.895368 5.646752 0.966088 0.000000 3.990730 4.233036 5.224568 4.068873 3.016556 3.255012 2.046048 3.748371 4.007501 4.836531 0.966123 1.561530 4.085898 4.900967 0.000000 3.405981 4.759812 3.492421 3.238752 2.914011 1.992423 3.466735 6.756029 4.740334 2.114284 4.603491 5.192880 0.986542 1.557533 4.466616 0.000000 3.720544 3.512026 4.884746 2.828370 4.387687 4.920522 4.071786 3.180575 0.971772 4.167754 4.117566 3.453101 5.913965 6.709060 4.228946 5.595209 0.000000 4.094169 3.704790 5.117124 3.248263 4.992863 5.585266 4.781457 3.458017 1.535705 4.652160 4.914193 4.196038 6.621710 7.358559 5.120681 6.257432 0.965774 0.000000 4.190056 3.488441 5.539476 4.181676 4.212533 5.000559 3.448070 0.965635 3.083185 5.782918 2.704664 1.713337 6.289165 7.044364 3.126859 6.406890 2.757162 3.250602 0.000000 3.845939 3.257572 5.183122 3.556232 4.122434 4.854907 3.498800 1.546511 2.193607 5.145155 3.063808 2.153565 6.080117 6.862597 3.373066 6.048630 1.776879 2.297328 0.984415 0.000000 3.664137 4.960611 3.732766 2.857697 3.827204 3.222105 4.344512 6.950958 4.170539 0.971070 5.411808 5.734092 2.738605 3.230188 5.240616 1.771223 5.008671 5.537953 6.564684 5.963730 0.000000 4.052750 5.353683 3.795853 3.343013 4.389482 3.795738 5.045727 7.619294 4.770544 1.536286 6.224703 6.536526 3.258626 3.503964 6.126631 2.303804 5.639386 6.051158 7.310106 6.680675 0.965725 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.2608,1.0788;-.8665,-.334,1.7446;1.4274,-.5881,1.9039;.3349,-1.1641,-.0357;.5404,1.1374,.5921;1.4089,1.3036,.0746;-.2559,1.5409,.0714;-3.6872,.396,.5437;-1.2991,-1.6623,-.7698;1.9586,-1.3382,-1.0381;-1.4176,2.1788,-.6366;-2.1981,1.5694,-.5733;2.6982,1.4864,-.7444;3.4314,1.7091,-.1561;-1.2255,2.2618,-1.5798;2.8741,.5675,-1.0573;-2.1779,-1.8357,-1.1466;-2.5003,-2.6145,-.6752;-3.4982,.4669,-.4006;-3.0833,-.3926,-.6416;2.7659,-1.1339,-1.5376;3.4587,-1.6601,-1.1182; 1.0032162 0.5562174 0.5295169 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588856707879 -783.588856708 1 7.810542403349e+02 -3.198879829287e+03 9.642297775409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.82D+00 1.46D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.24D-02 2.52D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.19D-05 9.95D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.86D-07 4.25D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.11D-10 1.66D-06. 7 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.98D-13 4.84D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.66D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.981 0.117 80.546 -1.302 0.200 76.798 81.229 0.225 75.147 -1.079 -0.124 73.512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6893.800S Fri Sep 30 03:37:39 2022 -24.66118 -24.65146 -24.65096 -19.16639 -19.13820 -19.13625 -19.13538 -19.13304 -19.12648 -6.87395 -1.21222 -1.16888 -1.16662 -1.06665 -1.03120 -1.02735 -1.02101 -1.01588 -1.00665 -0.59744 -0.58619 -0.55111 -0.54759 -0.54155 -0.54097 -0.53361 -0.52844 -0.51359 -0.50235 -0.44441 -0.43543 -0.42900 -0.42376 -0.41190 -0.40805 -0.40512 -0.40171 -0.39321 -0.38695 -0.38033 -0.37292 -0.34196 -0.33614 -0.33029 -0.32971 -0.32513 -0.00638 0.01521 0.02765 0.03005 0.07115 0.07258 0.08250 0.09275 0.11214 0.11570 0.12630 0.13422 0.14374 0.14757 0.15568 0.16022 0.16291 0.17559 0.17752 0.18208 0.18510 0.18792 0.19339 0.20595 0.21517 0.21973 0.22547 0.23023 0.23860 0.25166 0.25336 0.25848 0.26320 0.27003 0.27982 0.28556 0.28822 0.29613 0.29948 0.30231 0.30960 0.31368 0.31913 0.33917 0.34955 0.35818 0.37299 0.38193 0.40230 0.41626 0.42589 0.43229 0.46079 0.48301 0.49968 0.50567 0.51911 0.51988 0.52540 0.53638 0.54155 0.55960 0.56709 0.58032 0.59564 0.61505 0.62691 0.64598 0.66562 0.67471 0.68309 0.75919 0.92357 0.92591 0.95236 0.96304 0.97369 0.98237 0.98286 0.99271 1.00044 1.00937 1.01967 1.02203 1.04353 1.07537 1.08542 1.09837 1.10308 1.10749 1.11930 1.16340 1.21580 1.22804 1.24392 1.24909 1.27501 1.28613 1.29209 1.31525 1.32757 1.33267 1.34673 1.35316 1.37653 1.38422 1.38707 1.39521 1.39727 1.40883 1.42533 1.43351 1.44485 1.45902 1.46731 1.47964 1.50948 1.52337 1.55607 1.56149 1.59058 1.62243 1.62839 1.64233 1.65274 1.66878 1.68402 1.71224 1.74470 1.75330 1.77445 1.80606 1.88208 1.94403 1.97525 2.01020 2.01464 2.02022 2.03109 2.03664 2.04692 2.10283 2.17942 2.23448 2.26712 2.28563 2.31730 2.34600 2.36192 2.37766 2.40231 2.45217 2.58996 2.60106 2.60375 2.63694 2.65362 2.69186 2.70366 2.73762 2.75312 2.78644 2.82434 2.87573 3.07698 3.08596 3.09148 3.10809 3.11323 3.12043 3.14390 3.15706 3.17563 3.20910 3.22695 3.25518 3.29221 3.29690 3.30816 3.32395 3.33246 3.46111 3.60711 3.66352 3.68763 3.69872 3.72542 3.77184 3.78029 3.79667 3.79909 3.81337 3.82548 3.84453 3.87637 3.88318 3.88827 3.88926 3.91190 3.91470 3.92508 3.94411 3.97039 4.07990 4.23438 4.25514 4.37802 4.62917 4.65355 4.97575 4.99396 5.00240 5.00793 5.01429 5.07508 5.34477 5.36909 5.37593 5.40368 5.40915 5.54152 5.61172 5.63350 5.64946 5.65401 5.67073 5.78122 6.30746 6.32729 6.35331 6.36817 6.41271 6.44761 6.55053 6.60071 6.67078 14.53679 49.86482 49.87673 49.88752 49.90421 49.92609 49.95018 66.82485 66.83161 66.84787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.912812 -0.390886 -0.392054 -0.422980 -0.885429 0.580158 0.591350 0.305962 0.337102 0.318200 -0.762383 0.451186 -0.751787 0.332347 0.326413 0.436328 -0.683019 0.322703 -0.718948 0.420951 -0.646272 0.318245 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.912812 -0.390886 -0.392054 -0.422980 0.286080 0.015216 0.016889 -0.023214 0.007965 -0.009828 -0.00000 1.14317613e+00 -3.34237937e-01 -4.75526517e-01 8.59809808e+01 1.17232195e-01 8.05461983e+01 -1.30246618e+00 2.00372886e-01 7.67979713e+01 -38.8132 -0.0008 -0.0006 0.0002 1.1623 13.0984 15.0883 21.7423 40.0202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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7.962974 18.335426 0.159665e+07 6.203209 14.283415 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9057 -0.8495 -1.2087 3.2597 -48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151 12.1324 3.7088 -15.8411 5.7010 -3.8742 -1.9151 93.0293 -40.1926 -0.3106 4.2500 -25.2531 36.5988 -17.3791 20.3540 -0.0672 12.8366 -1331.7953 -621.0840 -571.6031 63.6922 -110.0574 57.6383 -11.0396 19.0665 -38.0926 -282.8583 -413.5296 -202.3678 30.3915 10.7714 -18.7330 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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)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5888567 2.484E-9 2.999E-5 0.158728 0.1773556 -783.4115011 -783.4105569 -783.4775197 -12.1364686,11.5449754,0.5914932,0.0284643,1.0267158,-0.7787436 C01 [X(B1F3H12O6)] -0.2828696 -0.8658273 0.9027846 2.3573641 0.0205581 0.0128205 0.051401 2.3137214 0.0797337 0.0373188 0.0900131 2.3524895 -0.6868417 -0.209853 0.1016142 -0.2286684 -1.0947602 0.233463 0.0989803 0.2354391 -0.7129194 -0.9746729 0.2197831 -0.2781062 0.2178281 -0.7259452 0.1552866 -0.2977962 0.1500533 -0.806385 -1.0653437 0.1758079 0.3611553 0.1585057 -0.8559549 -0.0468971 0.3421542 -0.0536029 -0.9345215 -1.0495848 -0.1414026 -0.3580594 -0.1438796 -1.5162719 0.1285069 -0.3493863 0.1092654 -1.3944973 0.5094823 0.3615808 -0.1868137 0.3467416 1.4101797 -0.3964713 -0.1837955 -0.4015106 0.5087308 0.8797108 -0.3517679 0.5819466 -0.3497125 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-0.0750213 -0.0027564 0.3901545 0.0011913 -0.0684635 -0.0358781 0.3727656 -0.6844778 0.0568342 0.1190363 0.0770633 -1.1701843 -0.0113171 0.1380863 -0.0088241 -1.0772105 0.3960979 -0.0339274 -0.1618596 -0.0237808 0.4109927 -0.0316182 -0.1374405 -0.0146561 1.0075303 -0.7289312 0.0745962 0.1964207 0.0918227 -0.8829239 -0.0639582 0.1984528 -0.0536969 -0.99154 0.3573333 -0.0136376 -0.0788888 -0.0415584 0.3977177 -0.0278476 -0.0588115 0.009273 0.3762933 76.6171117|-0.2695975|84.7847547|-0.0400765|-2.412329|81.9232841 -0.000063965 0.000018528 0.000062889 0.000001851 -0.000010393 0.000031884 -0.000011764 0.000009101 0.000009093 0.000058901 -0.000019651 -0.000037977 -0.000057783 0.000007047 -0.000024665 0.000035624 0.000047438 -0.000014179 0.000037954 0.000006689 0.000024958 -0.000014577 0.000015958 0.000024062 -0.000024302 0.000010189 0.000011441 -0.000011620 -0.000010909 0.000036904 0.000000619 0.000021138 -0.000035373 0.000005327 -0.000015871 0.000020051 0.000060265 -0.000014808 -0.000027829 -0.000013927 -0.000008871 -0.000012320 0.000025409 0.000017529 -0.000015705 -0.000023200 0.000001658 0.000012426 -0.000008451 -0.000028716 0.000041085 -0.000029315 -0.000022310 -0.000003097 0.000009794 0.000022246 0.000028425 0.000010049 0.000009603 -0.000014590 0.000040907 -0.000046202 -0.000104877 -0.000027798 -0.000009395 -0.000012606 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF57 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 302 A 292 A 292 456 302 46 46 670.0169790966 22 22 22 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) -0.0207458972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392121 0.000000 1.393028 2.313472 0.000000 1.434646 2.302616 2.299405 0.000000 1.492253 2.339414 2.342051 2.394407 0.000000 2.137525 3.263176 2.631615 2.693486 1.024561 0.000000 2.152405 2.586086 3.274793 2.770824 1.033406 1.681589 0.000000 4.128922 3.151422 5.383150 4.352862 4.292411 5.197519 3.648028 0.000000 2.848443 2.876433 3.966938 1.859381 3.616222 4.104002 3.472277 3.415429 0.000000 2.866567 4.090658 3.082238 1.916127 3.285962 2.918765 3.797924 6.114358 3.284812 0.000000 3.468759 3.505417 4.712119 3.821937 2.535316 3.043155 1.502595 3.118101 3.845243 4.891760 0.000000 3.548501 3.281613 4.892474 3.765300 3.007387 3.674391 2.046695 2.200436 3.360196 5.094015 0.992272 0.000000 3.445770 4.713487 3.596196 3.621156 2.562097 1.538369 3.065153 6.604717 5.088627 2.934596 4.175032 4.900056 0.000000 3.857110 5.124416 3.679278 4.225875 3.040521 2.075658 3.698139 7.272507 5.841344 3.497583 4.895368 5.646752 0.966088 0.000000 3.990730 4.233036 5.224568 4.068873 3.016556 3.255012 2.046048 3.748371 4.007501 4.836531 0.966123 1.561530 4.085898 4.900967 0.000000 3.405981 4.759812 3.492421 3.238752 2.914011 1.992423 3.466735 6.756029 4.740334 2.114284 4.603491 5.192880 0.986542 1.557533 4.466616 0.000000 3.720544 3.512026 4.884746 2.828370 4.387687 4.920522 4.071786 3.180575 0.971772 4.167754 4.117566 3.453101 5.913965 6.709060 4.228946 5.595209 0.000000 4.094169 3.704790 5.117124 3.248263 4.992863 5.585266 4.781457 3.458017 1.535705 4.652160 4.914193 4.196038 6.621710 7.358559 5.120681 6.257432 0.965774 0.000000 4.190056 3.488441 5.539476 4.181676 4.212533 5.000559 3.448070 0.965635 3.083185 5.782918 2.704664 1.713337 6.289165 7.044364 3.126859 6.406890 2.757162 3.250602 0.000000 3.845939 3.257572 5.183122 3.556232 4.122434 4.854907 3.498800 1.546511 2.193607 5.145155 3.063808 2.153565 6.080117 6.862597 3.373066 6.048630 1.776879 2.297328 0.984415 0.000000 3.664137 4.960611 3.732766 2.857697 3.827204 3.222105 4.344512 6.950958 4.170539 0.971070 5.411808 5.734092 2.738605 3.230188 5.240616 1.771223 5.008671 5.537953 6.564684 5.963730 0.000000 4.052750 5.353683 3.795853 3.343013 4.389482 3.795738 5.045727 7.619294 4.770544 1.536286 6.224703 6.536526 3.258626 3.503964 6.126631 2.303804 5.639386 6.051158 7.310106 6.680675 0.965725 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.2608,1.0788;-.8665,-.334,1.7446;1.4274,-.5881,1.9039;.3349,-1.1641,-.0357;.5404,1.1374,.5921;1.4089,1.3036,.0746;-.2559,1.5409,.0714;-3.6872,.396,.5437;-1.2991,-1.6623,-.7698;1.9586,-1.3382,-1.0381;-1.4176,2.1788,-.6366;-2.1981,1.5694,-.5733;2.6982,1.4864,-.7444;3.4314,1.7091,-.1561;-1.2255,2.2618,-1.5798;2.8741,.5675,-1.0573;-2.1779,-1.8357,-1.1466;-2.5003,-2.6145,-.6752;-3.4982,.4669,-.4006;-3.0833,-.3926,-.6416;2.7659,-1.1339,-1.5376;3.4587,-1.6601,-1.1182; 1.0032162 0.5562174 0.5295169 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588856707889 -783.588856708 1 7.810542231405e+02 -3.198879821866e+03 9.642297873144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT157.500S Fri Sep 30 03:38:02 2022 -24.66118 -24.65146 -24.65096 -19.16639 -19.13820 -19.13625 -19.13538 -19.13304 -19.12648 -6.87395 -1.21222 -1.16888 -1.16662 -1.06665 -1.03120 -1.02735 -1.02101 -1.01588 -1.00665 -0.59744 -0.58619 -0.55111 -0.54759 -0.54155 -0.54097 -0.53361 -0.52844 -0.51359 -0.50235 -0.44441 -0.43543 -0.42900 -0.42376 -0.41190 -0.40805 -0.40512 -0.40171 -0.39321 -0.38695 -0.38033 -0.37292 -0.34196 -0.33614 -0.33029 -0.32971 -0.32513 -0.00638 0.01521 0.02765 0.03005 0.07115 0.07258 0.08250 0.09275 0.11214 0.11570 0.12630 0.13422 0.14374 0.14757 0.15568 0.16022 0.16291 0.17559 0.17752 0.18208 0.18510 0.18792 0.19339 0.20595 0.21517 0.21973 0.22547 0.23023 0.23860 0.25166 0.25336 0.25848 0.26320 0.27003 0.27982 0.28556 0.28822 0.29613 0.29948 0.30231 0.30960 0.31368 0.31913 0.33917 0.34955 0.35818 0.37299 0.38193 0.40230 0.41626 0.42589 0.43229 0.46079 0.48301 0.49968 0.50567 0.51911 0.51988 0.52540 0.53638 0.54155 0.55960 0.56709 0.58032 0.59564 0.61505 0.62691 0.64598 0.66562 0.67471 0.68309 0.75919 0.92357 0.92591 0.95236 0.96304 0.97369 0.98237 0.98286 0.99271 1.00044 1.00937 1.01967 1.02203 1.04353 1.07537 1.08542 1.09837 1.10308 1.10749 1.11930 1.16340 1.21580 1.22804 1.24392 1.24909 1.27501 1.28613 1.29209 1.31525 1.32757 1.33267 1.34673 1.35316 1.37653 1.38422 1.38707 1.39521 1.39727 1.40883 1.42533 1.43351 1.44485 1.45903 1.46731 1.47964 1.50948 1.52337 1.55607 1.56149 1.59058 1.62243 1.62839 1.64233 1.65274 1.66878 1.68402 1.71224 1.74470 1.75330 1.77445 1.80606 1.88208 1.94403 1.97525 2.01020 2.01464 2.02022 2.03109 2.03664 2.04692 2.10283 2.17942 2.23448 2.26712 2.28563 2.31730 2.34600 2.36192 2.37766 2.40231 2.45217 2.58996 2.60106 2.60375 2.63694 2.65362 2.69186 2.70366 2.73762 2.75312 2.78644 2.82434 2.87573 3.07698 3.08596 3.09148 3.10809 3.11323 3.12043 3.14390 3.15706 3.17563 3.20910 3.22695 3.25518 3.29221 3.29691 3.30816 3.32395 3.33246 3.46111 3.60711 3.66352 3.68763 3.69872 3.72542 3.77184 3.78029 3.79667 3.79909 3.81337 3.82548 3.84453 3.87637 3.88318 3.88827 3.88926 3.91190 3.91470 3.92508 3.94411 3.97039 4.07990 4.23438 4.25514 4.37802 4.62917 4.65355 4.97575 4.99396 5.00240 5.00793 5.01429 5.07508 5.34477 5.36909 5.37593 5.40368 5.40915 5.54152 5.61172 5.63350 5.64946 5.65401 5.67073 5.78122 6.30746 6.32729 6.35331 6.36817 6.41271 6.44761 6.55053 6.60071 6.67078 14.53679 49.86482 49.87673 49.88752 49.90421 49.92609 49.95018 66.82485 66.83161 66.84787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.912811 -0.390886 -0.392054 -0.422980 -0.885428 0.580158 0.591350 0.305961 0.337102 0.318200 -0.762383 0.451186 -0.751787 0.332347 0.326413 0.436328 -0.683019 0.322703 -0.718947 0.420951 -0.646272 0.318244 -0.00000 2.9057 -0.8495 -1.2087 3.2597 -48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151 12.1324 3.7087 -15.8411 5.7010 -3.8742 -1.9151 93.0293 -40.1926 -0.3106 4.2500 -25.2531 36.5988 -17.3791 20.3540 -0.0672 12.8366 -1331.7957 -621.0841 -571.6032 63.6922 -110.0573 57.6383 -11.0396 19.0665 -38.0926 -282.8584 -413.5297 -202.3678 30.3915 10.7714 -18.7330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888567 RMSD=3.524e-09 Dipole=-0.2828695,-0.8658271,0.9027838 Quadrupole=-12.1364649,11.5449734,0.5914916,0.0284619,1.0267185,-0.7787482 PG=C01 [X(B1F3H12O6)] 0 1.180178515 -0.0361297214 0.1909355211 0 1.6432348424 1.1275196824 -0.4169299648 0 2.169967769 -0.6747100556 0.9346146763 0 0.0874440121 0.2919638663 1.0607032017 0 0.7135587213 -0.9696522115 -0.8756569511 0 0.3396131339 -1.8615246862 -0.5373467185 0 0.067740685 -0.5656747947 -1.5739752782 0 -0.0013003013 2.9988446707 -2.3469840532 0 -0.8926080536 1.839073813 0.7393817992 0 -0.6405440807 -1.1336932965 2.1138311558 0 -0.8240792526 0.0055516454 -2.6398776614 0 -0.8793734823 0.9878889516 -2.5111918707 0 -0.2648722874 -3.1598195016 0.02444371 0 0.4304840659 -3.8194122462 0.1458632549 0 -1.725339458 -0.3245064595 -2.5294934265 0 -0.5349997515 -2.8838156876 0.9322528309 0 -1.403057336 2.6254008105 0.4835061737 0 -0.9802982277 3.357726424 0.9500824162 0 -0.9040101754 2.677415954 -2.2276166606 0 -1.0657698005 2.7293058141 -1.2579702594 0 -1.0069330665 -1.9904800564 2.3870585395 0 -0.4762464704 -2.2573878432 3.1484764739 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF57 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 302 A 292 A 292 456 302 46 46 670.0169790966 22 22 22 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) -0.0207458972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392121 0.000000 1.393028 2.313472 0.000000 1.434646 2.302616 2.299405 0.000000 1.492253 2.339414 2.342051 2.394407 0.000000 2.137525 3.263176 2.631615 2.693486 1.024561 0.000000 2.152405 2.586086 3.274793 2.770824 1.033406 1.681589 0.000000 4.128922 3.151422 5.383150 4.352862 4.292411 5.197519 3.648028 0.000000 2.848443 2.876433 3.966938 1.859381 3.616222 4.104002 3.472277 3.415429 0.000000 2.866567 4.090658 3.082238 1.916127 3.285962 2.918765 3.797924 6.114358 3.284812 0.000000 3.468759 3.505417 4.712119 3.821937 2.535316 3.043155 1.502595 3.118101 3.845243 4.891760 0.000000 3.548501 3.281613 4.892474 3.765300 3.007387 3.674391 2.046695 2.200436 3.360196 5.094015 0.992272 0.000000 3.445770 4.713487 3.596196 3.621156 2.562097 1.538369 3.065153 6.604717 5.088627 2.934596 4.175032 4.900056 0.000000 3.857110 5.124416 3.679278 4.225875 3.040521 2.075658 3.698139 7.272507 5.841344 3.497583 4.895368 5.646752 0.966088 0.000000 3.990730 4.233036 5.224568 4.068873 3.016556 3.255012 2.046048 3.748371 4.007501 4.836531 0.966123 1.561530 4.085898 4.900967 0.000000 3.405981 4.759812 3.492421 3.238752 2.914011 1.992423 3.466735 6.756029 4.740334 2.114284 4.603491 5.192880 0.986542 1.557533 4.466616 0.000000 3.720544 3.512026 4.884746 2.828370 4.387687 4.920522 4.071786 3.180575 0.971772 4.167754 4.117566 3.453101 5.913965 6.709060 4.228946 5.595209 0.000000 4.094169 3.704790 5.117124 3.248263 4.992863 5.585266 4.781457 3.458017 1.535705 4.652160 4.914193 4.196038 6.621710 7.358559 5.120681 6.257432 0.965774 0.000000 4.190056 3.488441 5.539476 4.181676 4.212533 5.000559 3.448070 0.965635 3.083185 5.782918 2.704664 1.713337 6.289165 7.044364 3.126859 6.406890 2.757162 3.250602 0.000000 3.845939 3.257572 5.183122 3.556232 4.122434 4.854907 3.498800 1.546511 2.193607 5.145155 3.063808 2.153565 6.080117 6.862597 3.373066 6.048630 1.776879 2.297328 0.984415 0.000000 3.664137 4.960611 3.732766 2.857697 3.827204 3.222105 4.344512 6.950958 4.170539 0.971070 5.411808 5.734092 2.738605 3.230188 5.240616 1.771223 5.008671 5.537953 6.564684 5.963730 0.000000 4.052750 5.353683 3.795853 3.343013 4.389482 3.795738 5.045727 7.619294 4.770544 1.536286 6.224703 6.536526 3.258626 3.503964 6.126631 2.303804 5.639386 6.051158 7.310106 6.680675 0.965725 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.2608,1.0788;-.8665,-.334,1.7446;1.4274,-.5881,1.9039;.3349,-1.1641,-.0357;.5404,1.1374,.5921;1.4089,1.3036,.0746;-.2559,1.5409,.0714;-3.6872,.396,.5437;-1.2991,-1.6623,-.7698;1.9586,-1.3382,-1.0381;-1.4176,2.1788,-.6366;-2.1981,1.5694,-.5733;2.6982,1.4864,-.7444;3.4314,1.7091,-.1561;-1.2255,2.2618,-1.5798;2.8741,.5675,-1.0573;-2.1779,-1.8357,-1.1466;-2.5003,-2.6145,-.6752;-3.4982,.4669,-.4006;-3.0833,-.3926,-.6416;2.7659,-1.1339,-1.5376;3.4587,-1.6601,-1.1182; 1.0032162 0.5562174 0.5295169 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588856707889 -783.588856708 1 7.810542231405e+02 -3.198879821866e+03 9.642297873144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8409 158.12 0.0419 0.000 45 47 -0.15244 46 47 0.63055 46 48 -0.24825 -783.300707534 2 Singlet-A 7.9112 156.72 0.0024 0.000 44 47 -0.37191 44 48 -0.16917 45 47 0.51871 45 48 -0.14467 46 47 0.12007 3 Singlet-A 7.9290 156.37 0.1186 0.000 44 47 0.53296 44 48 0.15700 45 47 0.36650 45 48 -0.16113 4 Singlet-A 8.1264 152.57 0.0844 0.000 42 48 0.12118 43 47 0.66536 43 49 0.12501 5 Singlet-A 8.2667 149.98 0.0446 0.000 42 47 0.65205 42 48 0.14006 43 48 0.15935 6 Singlet-A 8.5840 144.44 0.0087 0.000 46 47 0.27343 46 48 0.63249 7 Singlet-A 8.7072 142.39 0.0166 0.000 44 47 -0.24666 44 48 0.63305 45 48 -0.12359 8 Singlet-A 8.7125 142.31 0.0173 0.000 44 48 0.12198 45 47 0.25014 45 48 0.62177 9 Singlet-A 8.8695 139.79 0.0035 0.000 41 47 -0.19861 42 47 -0.19421 43 48 0.59864 46 49 -0.15329 10 Singlet-A 8.9286 138.86 0.0074 0.000 43 48 0.16854 45 48 0.13679 46 49 0.63232 11 Singlet-A 8.9836 138.01 0.0077 0.000 42 47 -0.12088 42 48 0.52993 43 47 -0.14921 43 48 -0.13406 43 49 0.13062 44 49 -0.23713 45 49 0.19290 46 50 -0.11494 12 Singlet-A 9.0118 137.58 0.0160 0.000 42 48 -0.18419 44 49 0.10854 45 49 0.59638 46 49 0.14470 46 50 -0.12108 13 Singlet-A 9.0687 136.72 0.0030 0.000 43 48 -0.11255 44 49 -0.11013 45 49 0.17508 46 50 0.63386 14 Singlet-A 9.0761 136.61 0.0029 0.000 42 48 0.32285 44 49 0.59860 15 Singlet-A 9.1104 136.09 0.0242 0.000 41 47 0.51103 43 48 0.20043 43 49 0.34811 46 50 0.18222 16 Singlet-A 9.1712 135.19 0.0182 0.000 41 47 -0.39000 43 49 0.47509 44 50 0.23379 45 50 0.11712 17 Singlet-A 9.1846 134.99 0.0016 0.000 45 49 -0.11784 45 50 0.66789 18 Singlet-A 9.2018 134.74 0.0023 0.000 41 47 0.10568 43 49 -0.20753 44 49 -0.14607 44 50 0.63344 19 Singlet-A 9.3039 133.26 0.0002 0.000 40 47 0.18326 42 49 0.26908 43 49 0.14059 43 50 0.58709 20 Singlet-A 9.3138 133.12 0.0086 0.000 40 47 0.66443 43 50 -0.17632 PT5802.500S Fri Sep 30 03:50:10 2022 -24.66118 -24.65146 -24.65096 -19.16639 -19.13820 -19.13625 -19.13538 -19.13304 -19.12648 -6.87395 -1.21222 -1.16888 -1.16662 -1.06665 -1.03120 -1.02735 -1.02101 -1.01588 -1.00665 -0.59744 -0.58619 -0.55111 -0.54759 -0.54155 -0.54097 -0.53361 -0.52844 -0.51359 -0.50235 -0.44441 -0.43543 -0.42900 -0.42376 -0.41190 -0.40805 -0.40512 -0.40171 -0.39321 -0.38695 -0.38033 -0.37292 -0.34196 -0.33614 -0.33029 -0.32971 -0.32513 -0.00638 0.01521 0.02765 0.03005 0.07115 0.07258 0.08250 0.09275 0.11214 0.11570 0.12630 0.13422 0.14374 0.14757 0.15568 0.16022 0.16291 0.17559 0.17752 0.18208 0.18510 0.18792 0.19339 0.20595 0.21517 0.21973 0.22547 0.23023 0.23860 0.25166 0.25336 0.25848 0.26320 0.27003 0.27982 0.28556 0.28822 0.29613 0.29948 0.30231 0.30960 0.31368 0.31913 0.33917 0.34955 0.35818 0.37299 0.38193 0.40230 0.41626 0.42589 0.43229 0.46079 0.48301 0.49968 0.50567 0.51911 0.51988 0.52540 0.53638 0.54155 0.55960 0.56709 0.58032 0.59564 0.61505 0.62691 0.64598 0.66562 0.67471 0.68309 0.75919 0.92357 0.92591 0.95236 0.96304 0.97369 0.98237 0.98286 0.99271 1.00044 1.00937 1.01967 1.02203 1.04353 1.07537 1.08542 1.09837 1.10308 1.10749 1.11930 1.16340 1.21580 1.22804 1.24392 1.24909 1.27501 1.28613 1.29209 1.31525 1.32757 1.33267 1.34673 1.35316 1.37653 1.38422 1.38707 1.39521 1.39727 1.40883 1.42533 1.43351 1.44485 1.45903 1.46731 1.47964 1.50948 1.52337 1.55607 1.56149 1.59058 1.62243 1.62839 1.64233 1.65274 1.66878 1.68402 1.71224 1.74470 1.75330 1.77445 1.80606 1.88208 1.94403 1.97525 2.01020 2.01464 2.02022 2.03109 2.03664 2.04692 2.10283 2.17942 2.23448 2.26712 2.28563 2.31730 2.34600 2.36192 2.37766 2.40231 2.45217 2.58996 2.60106 2.60375 2.63694 2.65362 2.69186 2.70366 2.73762 2.75312 2.78644 2.82434 2.87573 3.07698 3.08596 3.09148 3.10809 3.11323 3.12043 3.14390 3.15706 3.17563 3.20910 3.22695 3.25518 3.29221 3.29691 3.30816 3.32395 3.33246 3.46111 3.60711 3.66352 3.68763 3.69872 3.72542 3.77184 3.78029 3.79667 3.79909 3.81337 3.82548 3.84453 3.87637 3.88318 3.88827 3.88926 3.91190 3.91470 3.92508 3.94411 3.97039 4.07990 4.23438 4.25514 4.37802 4.62917 4.65355 4.97575 4.99396 5.00240 5.00793 5.01429 5.07508 5.34477 5.36909 5.37593 5.40368 5.40915 5.54152 5.61172 5.63350 5.64946 5.65401 5.67073 5.78122 6.30746 6.32729 6.35331 6.36817 6.41271 6.44761 6.55053 6.60071 6.67078 14.53679 49.86482 49.87673 49.88752 49.90421 49.92609 49.95018 66.82485 66.83161 66.84787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.912811 -0.390886 -0.392054 -0.422980 -0.885428 0.580158 0.591350 0.305961 0.337102 0.318200 -0.762383 0.451186 -0.751787 0.332347 0.326413 0.436328 -0.683019 0.322703 -0.718947 0.420951 -0.646272 0.318244 -0.00000 2.9057 -0.8495 -1.2087 3.2597 -48.0170 -56.4406 -75.9904 5.7010 -3.8742 -1.9151 12.1324 3.7087 -15.8411 5.7010 -3.8742 -1.9151 93.0293 -40.1926 -0.3106 4.2500 -25.2531 36.5988 -17.3791 20.3540 -0.0672 12.8366 -1331.7957 -621.0841 -571.6032 63.6922 -110.0573 57.6383 -11.0396 19.0665 -38.0926 -282.8584 -413.5297 -202.3678 30.3915 10.7714 -18.7330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888567 RMSD=3.524e-09 PG=C01 [X(B1F3H12O6)] 0 1.180178515 -0.0361297214 0.1909355211 0 1.6432348424 1.1275196824 -0.4169299648 0 2.169967769 -0.6747100556 0.9346146763 0 0.0874440121 0.2919638663 1.0607032017 0 0.7135587213 -0.9696522115 -0.8756569511 0 0.3396131339 -1.8615246862 -0.5373467185 0 0.067740685 -0.5656747947 -1.5739752782 0 -0.0013003013 2.9988446707 -2.3469840532 0 -0.8926080536 1.839073813 0.7393817992 0 -0.6405440807 -1.1336932965 2.1138311558 0 -0.8240792526 0.0055516454 -2.6398776614 0 -0.8793734823 0.9878889516 -2.5111918707 0 -0.2648722874 -3.1598195016 0.02444371 0 0.4304840659 -3.8194122462 0.1458632549 0 -1.725339458 -0.3245064595 -2.5294934265 0 -0.5349997515 -2.8838156876 0.9322528309 0 -1.403057336 2.6254008105 0.4835061737 0 -0.9802982277 3.357726424 0.9500824162 0 -0.9040101754 2.677415954 -2.2276166606 0 -1.0657698005 2.7293058141 -1.2579702594 0 -1.0069330665 -1.9904800564 2.3870585395 0 -0.4762464704 -2.2573878432 3.1484764739 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1802,-.0361,.1909;1.6432,1.1275,-.4169;2.17,-.6747,.9346;.0874,.292,1.0607;.7136,-.9697,-.8757;.3396,-1.8615,-.5373;.0677,-.5657,-1.574;-.0013,2.9988,-2.347;-.8926,1.8391,.7394;-.6405,-1.1337,2.1138;-.8241,.0056,-2.6399;-.8794,.9879,-2.5112;-.2649,-3.1598,.0244;.4305,-3.8194,.1459;-1.7253,-.3245,-2.5295;-.535,-2.8838,.9323;-1.4031,2.6254,.4835;-.9803,3.3577,.9501;-.904,2.6774,-2.2276;-1.0658,2.7293,-1.258;-1.0069,-1.9905,2.3871;-.4762,-2.2574,3.1485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF57 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 558 A 498 A 498 712 558 46 46 670.0169790966 22 22 22 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) -0.0207458972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392121 0.000000 1.393028 2.313472 0.000000 1.434646 2.302616 2.299405 0.000000 1.492253 2.339414 2.342051 2.394407 0.000000 2.137525 3.263176 2.631615 2.693486 1.024561 0.000000 2.152405 2.586086 3.274793 2.770824 1.033406 1.681589 0.000000 4.128922 3.151422 5.383150 4.352862 4.292411 5.197519 3.648028 0.000000 2.848443 2.876433 3.966938 1.859381 3.616222 4.104002 3.472277 3.415429 0.000000 2.866567 4.090658 3.082238 1.916127 3.285962 2.918765 3.797924 6.114358 3.284812 0.000000 3.468759 3.505417 4.712119 3.821937 2.535316 3.043155 1.502595 3.118101 3.845243 4.891760 0.000000 3.548501 3.281613 4.892474 3.765300 3.007387 3.674391 2.046695 2.200436 3.360196 5.094015 0.992272 0.000000 3.445770 4.713487 3.596196 3.621156 2.562097 1.538369 3.065153 6.604717 5.088627 2.934596 4.175032 4.900056 0.000000 3.857110 5.124416 3.679278 4.225875 3.040521 2.075658 3.698139 7.272507 5.841344 3.497583 4.895368 5.646752 0.966088 0.000000 3.990730 4.233036 5.224568 4.068873 3.016556 3.255012 2.046048 3.748371 4.007501 4.836531 0.966123 1.561530 4.085898 4.900967 0.000000 3.405981 4.759812 3.492421 3.238752 2.914011 1.992423 3.466735 6.756029 4.740334 2.114284 4.603491 5.192880 0.986542 1.557533 4.466616 0.000000 3.720544 3.512026 4.884746 2.828370 4.387687 4.920522 4.071786 3.180575 0.971772 4.167754 4.117566 3.453101 5.913965 6.709060 4.228946 5.595209 0.000000 4.094169 3.704790 5.117124 3.248263 4.992863 5.585266 4.781457 3.458017 1.535705 4.652160 4.914193 4.196038 6.621710 7.358559 5.120681 6.257432 0.965774 0.000000 4.190056 3.488441 5.539476 4.181676 4.212533 5.000559 3.448070 0.965635 3.083185 5.782918 2.704664 1.713337 6.289165 7.044364 3.126859 6.406890 2.757162 3.250602 0.000000 3.845939 3.257572 5.183122 3.556232 4.122434 4.854907 3.498800 1.546511 2.193607 5.145155 3.063808 2.153565 6.080117 6.862597 3.373066 6.048630 1.776879 2.297328 0.984415 0.000000 3.664137 4.960611 3.732766 2.857697 3.827204 3.222105 4.344512 6.950958 4.170539 0.971070 5.411808 5.734092 2.738605 3.230188 5.240616 1.771223 5.008671 5.537953 6.564684 5.963730 0.000000 4.052750 5.353683 3.795853 3.343013 4.389482 3.795738 5.045727 7.619294 4.770544 1.536286 6.224703 6.536526 3.258626 3.503964 6.126631 2.303804 5.639386 6.051158 7.310106 6.680675 0.965725 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3538,-.2608,1.0788;-.8665,-.334,1.7446;1.4274,-.5881,1.9039;.3349,-1.1641,-.0357;.5404,1.1374,.5921;1.4089,1.3036,.0746;-.2559,1.5409,.0714;-3.6872,.396,.5437;-1.2991,-1.6623,-.7698;1.9586,-1.3382,-1.0381;-1.4176,2.1788,-.6366;-2.1981,1.5694,-.5733;2.6982,1.4864,-.7444;3.4314,1.7091,-.1561;-1.2255,2.2618,-1.5798;2.8741,.5675,-1.0573;-2.1779,-1.8357,-1.1466;-2.5003,-2.6145,-.6752;-3.4982,.4669,-.4006;-3.0833,-.3926,-.6416;2.7659,-1.1339,-1.5376;3.4587,-1.6601,-1.1182; 1.0032162 0.5562174 0.5295169 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= 498 RedAO= T EigKep= 4.71D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593489193155 -783.627484322646 -0.033995129491 -783.627643244517 -0.000158921870 -783.627800056563 -0.000156812046 -783.627809453585 -0.000009397022 -783.627810262509 -0.000000808924 -783.627810294231 -0.000000031723 -783.627810303432 -0.000000009201 -783.627810303497 -0.000000000065 -783.627810303527 -0.000000000030 -783.627810304 10 7.809458631561e+02 -3.199117256370e+03 9.645366282068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2694.600S Fri Sep 30 03:56:34 2022 -24.65916 -24.64929 -24.64884 -19.16425 -19.13779 -19.13589 -19.13516 -19.13281 -19.12623 -6.86336 -1.20824 -1.16581 -1.16313 -1.06437 -1.03004 -1.02613 -1.01982 -1.01459 -1.00546 -0.59391 -0.58392 -0.54906 -0.54593 -0.54027 -0.53956 -0.53235 -0.52621 -0.51066 -0.49943 -0.44357 -0.43421 -0.42780 -0.42343 -0.41135 -0.40766 -0.40481 -0.40106 -0.39273 -0.38668 -0.37948 -0.37244 -0.34187 -0.33609 -0.33050 -0.32987 -0.32538 -0.00674 0.01462 0.02654 0.02950 0.06858 0.07040 0.08073 0.08970 0.11074 0.11340 0.12482 0.13287 0.14102 0.14511 0.15395 0.15678 0.15933 0.17041 0.17325 0.17847 0.18141 0.18420 0.18954 0.20080 0.21109 0.21703 0.21932 0.22692 0.23418 0.24640 0.24736 0.25261 0.25885 0.26135 0.26374 0.26876 0.28338 0.28506 0.29066 0.29191 0.29893 0.30401 0.30680 0.32713 0.33644 0.34429 0.36608 0.37033 0.38699 0.39578 0.40337 0.41718 0.42788 0.44382 0.44586 0.46363 0.48075 0.48759 0.49139 0.49987 0.51134 0.52182 0.53164 0.53732 0.54295 0.55640 0.56274 0.57514 0.58964 0.60293 0.61082 0.62068 0.62484 0.63349 0.64784 0.65416 0.66005 0.66997 0.67866 0.68833 0.71083 0.73960 0.76009 0.76228 0.77090 0.77718 0.79546 0.80410 0.81920 0.83027 0.83192 0.83949 0.85364 0.86539 0.86934 0.88326 0.89992 0.91806 0.92936 0.93306 0.94141 0.95138 0.95543 0.97203 0.98850 0.99734 1.00244 1.01367 1.01989 1.03344 1.04548 1.04809 1.05035 1.06600 1.07767 1.08891 1.09794 1.10417 1.11069 1.12230 1.12609 1.13763 1.14305 1.16901 1.17539 1.19403 1.20099 1.21192 1.22598 1.24030 1.24190 1.24610 1.26120 1.26376 1.27522 1.27882 1.28811 1.30564 1.31139 1.32162 1.32824 1.36093 1.36456 1.37454 1.38578 1.39477 1.40509 1.41082 1.41791 1.42795 1.43559 1.44988 1.46105 1.47125 1.48942 1.51309 1.51968 1.53394 1.54273 1.55108 1.56799 1.58346 1.58944 1.60616 1.61673 1.63014 1.63686 1.64302 1.65662 1.67573 1.69027 1.69617 1.71761 1.72049 1.74060 1.78775 1.79549 1.81469 1.82558 1.84421 1.87480 1.88646 1.91896 1.94389 2.00975 2.02521 2.05385 2.08388 2.12397 2.16894 2.20334 2.22203 2.23442 2.26783 2.28963 2.31780 2.33066 2.35397 2.40115 2.51218 2.57553 2.62039 2.64025 2.67766 2.69692 2.71971 2.73039 2.76155 2.79037 2.79374 2.80935 2.81408 2.83401 2.84449 2.87243 2.88559 2.96664 3.07199 3.10280 3.10853 3.13789 3.16288 3.17500 3.18748 3.19417 3.23214 3.25727 3.28180 3.29777 3.31549 3.32841 3.34896 3.36402 3.38219 3.38657 3.41001 3.42410 3.44001 3.45308 3.45831 3.47476 3.48945 3.50157 3.51280 3.53314 3.53740 3.59201 3.61693 3.65303 3.67319 3.71279 3.73609 3.80068 3.81428 3.82864 3.86967 4.01891 4.02626 4.02926 4.04604 4.05089 4.07213 4.13647 4.14381 4.15845 4.17784 4.19832 4.20638 4.26956 4.27462 4.29942 4.30675 4.33735 4.35500 4.41975 4.61663 4.62718 4.63345 4.63748 4.64222 4.65136 4.65698 4.67476 4.68725 4.69642 4.70344 4.72694 4.75329 4.76766 4.78555 4.80252 4.82980 4.84455 4.84893 4.87118 4.88130 4.89853 4.94855 4.95945 4.96996 4.98634 5.01551 5.02324 5.03609 5.04967 5.06936 5.07659 5.11939 5.12331 5.13802 5.15155 5.16072 5.17201 5.19557 5.19851 5.22384 5.26139 5.28063 5.29147 5.29716 5.30191 5.30909 5.33516 5.34555 5.35809 5.37644 5.39624 5.41379 5.43162 5.44487 5.44922 5.46513 5.49041 5.50386 5.55921 5.57646 5.58237 5.59594 5.60052 5.61251 5.64048 5.65547 5.68346 5.69996 5.71321 5.72417 5.74923 5.76163 5.79463 5.80631 5.82319 5.87955 5.90750 5.95413 6.08610 6.38190 6.45621 6.48832 6.50433 6.52405 6.60116 6.63939 6.64409 6.64690 6.65575 6.67936 6.70499 6.72780 6.75011 6.75926 6.85961 6.87166 6.89948 6.91831 6.93416 6.93990 6.95606 6.97081 6.98771 7.00587 7.00948 7.02157 7.04057 7.05164 7.08703 7.09833 7.12253 7.18407 7.23047 7.33871 7.36893 7.39938 7.43347 7.44473 7.64737 8.03316 8.05308 14.35805 14.37654 14.38363 14.38703 14.39470 14.40192 14.40525 14.41655 14.42273 14.42467 14.43792 14.44379 14.44538 14.44943 14.45592 14.46260 14.47905 14.59853 14.66485 14.67118 14.67139 14.67999 14.68213 14.77719 14.93906 15.03732 15.04358 15.06694 15.07575 15.07758 16.00337 19.31978 19.33637 19.35356 19.36362 19.38091 19.38906 19.39220 19.42377 19.44027 19.46074 19.51278 19.55794 19.57448 19.61509 19.62464 50.00307 50.02029 50.02150 50.03120 50.03464 50.11395 66.98191 67.05503 67.07548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.225785 -0.417137 -0.448681 -0.453654 -1.215730 0.677166 0.700544 0.278190 0.413560 0.383568 -0.830182 0.524296 -0.796296 0.292632 0.299108 0.492385 -0.742260 0.295568 -0.757038 0.485967 -0.699991 0.292196 -0.00000 2.7776 -0.6042 -1.4477 3.1900 -47.5155 -55.9542 -75.0274 5.5199 -3.8115 -1.7541 11.9835 3.5448 -15.5283 5.5199 -3.8115 -1.7541 89.4602 -37.6425 -1.8298 3.8508 -23.8281 33.9549 -16.8330 19.8350 -0.2874 12.3416 -1323.1105 -617.5621 -565.9336 59.2956 -105.8612 57.1187 -11.5222 17.5035 -36.2947 -280.9788 -406.7546 -200.8340 30.8004 10.6403 -17.9270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-332 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF57water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6278103 RMSD=2.636e-09 Dipole=-0.384865,-0.8844039,0.8030366 Quadrupole=-11.9002512,11.2943845,0.6058667,-0.0156475,0.935856,-0.8536574 PG=C01 [X(B1F3H12O6)] 0 1.180178515 -0.0361297214 0.1909355211 0 1.6432348424 1.1275196824 -0.4169299648 0 2.169967769 -0.6747100556 0.9346146763 0 0.0874440121 0.2919638663 1.0607032017 0 0.7135587213 -0.9696522115 -0.8756569511 0 0.3396131339 -1.8615246862 -0.5373467185 0 0.067740685 -0.5656747947 -1.5739752782 0 -0.0013003013 2.9988446707 -2.3469840532 0 -0.8926080536 1.839073813 0.7393817992 0 -0.6405440807 -1.1336932965 2.1138311558 0 -0.8240792526 0.0055516454 -2.6398776614 0 -0.8793734823 0.9878889516 -2.5111918707 0 -0.2648722874 -3.1598195016 0.02444371 0 0.4304840659 -3.8194122462 0.1458632549 0 -1.725339458 -0.3245064595 -2.5294934265 0 -0.5349997515 -2.8838156876 0.9322528309 0 -1.403057336 2.6254008105 0.4835061737 0 -0.9802982277 3.357726424 0.9500824162 0 -0.9040101754 2.677415954 -2.2276166606 0 -1.0657698005 2.7293058141 -1.2579702594 0 -1.0069330665 -1.9904800564 2.3870585395 0 -0.4762464704 -2.2573878432 3.1484764739