Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF60 gas 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 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:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7078,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1151,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212291/Gau-18744.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212291/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF60/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF60 gas 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 22 20 22 1.4028 1.3894 1.3759 1.5154 1.0363 1.0197 1.4617 1.5305 0.9596 0.9593 0.9612 0.9871 0.9605 1.7082 0.9598 1.0002 1.6211 0.9668 1.7676 0.9671 0.9818 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 22 22 12 20 20 16 22 22 109.6977 110.848 108.8948 111.9288 107.1439 108.2021 116.9674 114.5197 110.8333 103.8607 111.0225 105.9174 113.8125 107.5361 106.6961 104.9571 112.0133 103.0839 112.9883 105.3197 99.7483 103.3515 103.6453 106.8682 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 22 6 7 12 16 22 13 11 19 21 21 13 11 19 21 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3423 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 174.2785 165.8854 171.1025 167.1648 179.5358 181.122 179.3604 183.245 176.6426 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 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 -77.5305 54.5891 163.8882 -63.9922 43.0349 175.1545 43.1218 -69.2306 178.2218 65.8694 -123.3995 -5.4303 103.4832 -138.5476 92.2111 -16.9407 -153.786 97.0622 -44.6624 62.9136 75.566 -176.8581 -43.0511 -148.682 66.9601 -38.6708 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 456 302 671.7989434293 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= 2.51D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00221 0.00261 0.00509 0.00574 0.00817 0.00904 0.01333 0.01504 0.01758 0.02385 0.02776 0.02824 0.03003 0.03196 0.03512 0.03915 0.04620 0.04734 0.04929 0.05946 0.06213 0.06589 0.07416 0.08061 0.08411 0.09588 0.10191 0.10832 0.11238 0.12090 0.12519 0.12742 0.14580 0.14787 0.15574 0.17398 0.17764 0.24381 0.25154 0.27365 0.30047 0.37115 0.41062 0.41940 0.46374 0.47741 0.48653 0.50078 0.51895 0.52083 0.54562 0.55035 0.55488 0.55593 0.55759 0.56601 0.58760 1.47065 5.69642 -4.33693309e-08 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 2.66809 2.64131 2.61885 2.87126 1.93553 1.91350 2.86855 2.97267 1.81723 1.81674 1.82752 1.86346 1.81900 3.28004 1.81737 1.88869 3.12332 1.83574 3.43755 1.83789 1.85061 1.91360 1.94119 1.89146 1.96637 1.87232 1.87578 2.01617 1.98277 1.94239 1.83342 2.02289 1.85961 2.09061 1.86427 1.87567 1.85732 2.19888 1.78227 2.17531 1.85965 1.77923 1.77916 1.80887 1.89844 3.06331 3.01501 2.83802 2.91377 2.79019 3.13694 3.13004 3.12321 3.16598 3.16413 -1.34083 0.93451 2.87749 -1.13036 0.75870 3.03404 0.71580 -1.30892 3.04464 1.01993 -2.21115 -0.07776 1.80726 -2.34254 1.87188 -0.15450 -2.32421 1.93260 -0.55126 1.31688 1.66895 -2.74609 -1.26735 -3.06937 0.76117 -1.04085 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00004 0.00000 -0.00009 -0.00002 0.00038 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00020 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00000 -0.00001 -0.00004 -0.00009 0.00006 -0.00002 -0.00004 -0.00011 -0.00002 -0.00013 0.00009 0.00004 0.00009 0.00040 0.00005 -0.00017 -0.00002 0.00007 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00012 -0.00006 -0.00004 -0.00003 0.00009 0.00004 -0.00002 0.00018 0.00014 0.00008 0.00008 0.00002 0.00011 0.00005 0.00028 0.00040 0.00015 0.00027 -0.00018 -0.00012 -0.00017 -0.00010 -0.00035 -0.00028 -0.00055 -0.00048 0.00000 0.00003 -0.00008 -0.00005 -0.00065 -0.00070 -0.00021 -0.00026 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00007 -0.00001 -0.00005 0.00017 -0.00001 0.00012 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00006 -0.00007 -0.00005 -0.00004 0.00014 -0.00000 0.00005 0.00007 0.00006 0.00007 0.00004 0.00003 -0.00018 -0.00003 -0.00008 -0.00002 0.00001 0.00001 0.00005 -0.00007 0.00010 -0.00002 -0.00016 0.00002 0.00006 -0.00004 0.00008 -0.00008 -0.00011 -0.00032 -0.00009 -0.00030 -0.00009 -0.00030 0.00007 0.00006 -0.00015 -0.00017 -0.00003 0.00015 0.00016 0.00033 -0.00022 -0.00002 -0.00005 0.00014 -0.00006 -0.00006 0.00005 0.00005 -0.00012 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00009 -0.00006 0.00041 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00013 -0.00002 -0.00007 0.00014 -0.00003 0.00014 -0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00015 -0.00002 -0.00008 -0.00008 0.00002 -0.00002 -0.00008 0.00016 0.00010 0.00016 0.00044 0.00008 -0.00035 -0.00005 -0.00001 0.00002 0.00003 0.00003 0.00008 -0.00005 -0.00002 -0.00008 -0.00020 -0.00001 0.00015 -0.00000 0.00006 0.00010 0.00003 -0.00024 -0.00001 -0.00028 0.00002 -0.00025 0.00035 0.00046 -0.00001 0.00010 -0.00021 0.00003 -0.00001 0.00023 -0.00057 -0.00030 -0.00060 -0.00034 -0.00006 -0.00002 -0.00003 0.00001 -0.00077 -0.00077 -0.00023 -0.00023 2.66806 2.64129 2.61885 2.87129 1.93554 1.91341 2.86849 2.97308 1.81722 1.81671 1.82750 1.86344 1.81900 3.28017 1.81736 1.88862 3.12346 1.83571 3.43770 1.83788 1.85058 1.91362 1.94117 1.89150 1.96636 1.87231 1.87577 2.01603 1.98276 1.94231 1.83334 2.02292 1.85959 2.09053 1.86443 1.87577 1.85749 2.19932 1.78234 2.17497 1.85960 1.77922 1.77918 1.80890 1.89846 3.06339 3.01496 2.83800 2.91369 2.78999 3.13693 3.13019 3.12320 3.16603 3.16422 -1.34080 0.93427 2.87748 -1.13063 0.75872 3.03379 0.71615 -1.30846 3.04464 1.02003 -2.21136 -0.07773 1.80725 -2.34231 1.87131 -0.15481 -2.32481 1.93226 -0.55132 1.31685 1.66892 -2.74609 -1.26812 -3.07014 0.76094 -1.04108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000012 0.001235 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.168538e-08 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 22 20 22 1.4119 1.3977 1.3858 1.5194 1.0242 1.0126 1.518 1.5731 0.9616 0.9614 0.9671 0.9861 0.9626 1.7357 0.9617 0.9995 1.6528 0.9714 1.8191 0.9726 0.9793 -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 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 22 22 12 20 20 16 22 22 109.6413 111.222 108.3728 112.6649 107.276 107.4744 115.5181 113.6045 111.2905 105.0472 115.9033 106.5479 119.783 106.8148 107.4679 106.4168 125.9866 102.1164 124.6362 106.5502 101.9425 101.9384 103.6408 108.7725 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 16 22 6 7 12 16 13 11 19 21 21 13 11 19 21 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.5149 -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 = 0.0 172.7474 162.6064 166.9467 159.8663 179.7335 179.3382 178.9465 181.3972 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 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 -76.8237 53.5435 164.8682 -64.7646 43.4703 173.8375 41.0125 -74.9953 174.4452 58.4374 -126.6895 -4.4553 103.5484 -134.2175 107.2506 -8.8523 -133.1673 110.7298 -31.5851 75.4516 95.6238 -157.3395 -72.614 -175.8621 43.6118 -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) -0.0210386922 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:.4213,.5731,.3921;-.9464,.8826,.4318;1.1579,1.7327,.1843;.8083,-.0831,1.5379;.6837,-.3404,-.7882;.4238,-1.3375,-.6776;.3585,.0219,-1.6842;1.6794,3.3272,-2.6025;-2.4414,-.3263,3.0423;.0971,-2.289,2.408;-.116,.7079,-2.9675;.197,1.6387,-2.8677;.0235,-2.7316,-.4965;.7364,-3.3601,-.6307;-1.0748,.7543,-2.9991;-.2786,-2.8378,.4512;-2.4954,-.7836,2.2008;-2.1152,-.1695,1.5582;.7914,3.134,-2.2945;.8868,2.9232,-1.3555;-.6378,-2.7804,2.0309;-1.3995,-2.1686,2.1278; 0.000000 1.402784 0.000000 1.389390 2.282996 0.000000 1.375947 2.287986 2.291620 0.000000 1.515395 2.375080 2.338397 2.343566 0.000000 2.189701 2.834956 3.272260 2.574824 1.036343 0.000000 2.149151 2.630775 2.656491 3.255024 1.019720 1.692785 0.000000 4.258635 4.698753 3.252835 5.434372 4.211275 5.200167 3.676040 0.000000 4.003432 3.242120 5.036171 3.589288 4.943577 4.803104 5.504623 7.886309 0.000000 3.515747 3.879821 4.716343 2.475637 3.788994 3.245423 4.706851 7.690962 3.270868 0.000000 3.404990 3.503650 3.550623 4.666760 2.547109 3.117473 1.530550 3.196515 6.526527 6.158121 0.000000 3.436912 3.572967 3.201095 4.769465 2.911715 3.702141 2.010174 2.262513 6.763986 6.577975 0.987095 0.000000 3.445181 3.855498 4.656220 3.430644 2.497806 1.461737 3.017440 6.624767 4.938053 2.938904 4.237406 4.975205 0.000000 4.076219 4.686229 5.174744 3.930206 3.024269 2.047125 3.562379 7.035469 5.726524 3.284710 4.768165 5.502993 0.959781 0.000000 3.711005 3.435718 4.009533 4.983156 3.029666 3.465702 2.078434 3.789839 6.287642 6.314410 0.960500 1.554656 4.429596 5.081157 0.000000 3.482464 3.779870 4.798308 3.154454 2.949378 2.004554 3.625384 7.153050 4.207082 2.066758 4.928008 5.592844 1.000243 1.572667 5.043953 0.000000 3.690440 2.881877 4.872912 3.441640 4.386026 4.136921 4.887466 7.576320 0.959272 3.005065 5.882025 6.229549 4.173143 5.010012 5.605602 3.492196 0.000000 2.888727 1.934354 4.027293 2.924801 3.656247 3.579033 4.082768 6.628553 1.527616 3.179380 5.024832 5.310830 3.919190 4.806490 4.764987 3.423207 0.966792 0.000000 3.730049 3.939760 2.871006 5.003766 3.788433 4.769088 3.200806 0.959570 7.134902 7.211428 2.676288 1.708185 6.182935 6.704097 3.105180 6.659282 6.808764 5.848498 0.000000 2.965414 3.274021 1.965129 4.173202 3.318733 4.339058 2.967250 1.531834 6.401347 6.477203 2.917527 2.100643 5.784489 6.326727 3.354638 6.149056 6.150413 5.202542 0.967139 0.000000 3.879894 4.008722 5.196414 3.099976 3.955677 3.247325 4.758971 8.008861 3.209110 0.961152 6.117578 6.649980 2.612936 3.051002 6.163318 1.621125 2.732532 3.036896 7.465435 6.806132 0.000000 3.720885 3.520155 5.053492 3.093828 4.023064 3.447552 4.735029 7.877831 2.305617 1.527383 5.990329 6.480740 3.037903 3.686602 5.910528 2.124985 1.767637 2.198399 7.243966 6.579300 0.981765 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:.2882,-.5893,-.543;.0988,-1.0879,.7545;1.4504,-1.1239,-1.0851;-.8108,-.8442,-1.3308;.4794,.9121,-.4688;-.3713,1.488,-.3322;1.2256,1.2132,.1576;4.5317,-.2312,-.547;-2.8676,-2.311,1.219;-3.1362,-.0254,-1.1054;2.4103,1.5256,1.0749;3.0926,.8615,.8145;-1.5883,2.2681,-.115;-1.7469,2.934,-.7878;2.1952,1.3366,1.9918;-2.3621,1.6352,-.1491;-2.6613,-1.4215,1.513;-1.7035,-1.3404,1.4099;3.9467,-.4721,.1744;3.2156,-.9518,-.2388;-3.4457,.4424,-.3248;-3.2883,-.1953,.4049; 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0.000000 1.411890 0.000000 1.397719 2.296456 0.000000 1.385837 2.308792 2.316675 0.000000 1.519408 2.377895 2.350232 2.343867 0.000000 2.167605 2.805777 3.265208 2.545073 1.024240 0.000000 2.136828 2.606757 2.657384 3.244607 1.012582 1.681530 0.000000 4.346890 4.708526 3.287363 5.539779 4.423076 5.417392 3.910302 0.000000 4.364488 3.311178 5.388167 4.260624 5.199970 5.045934 5.559945 7.897803 0.000000 3.121366 3.386663 4.343981 2.100697 3.564798 3.109957 4.444901 7.462200 3.598410 0.000000 3.418559 3.502416 3.545626 4.691172 2.580680 3.162511 1.573071 3.370220 6.408855 5.915911 0.000000 3.446816 3.560380 3.194655 4.791920 2.950860 3.742319 2.062127 2.415540 6.648707 6.279807 0.986098 0.000000 3.436744 3.801945 4.681441 3.387373 2.540330 1.517970 3.062100 6.910700 5.078134 2.925413 4.343609 5.072558 0.000000 4.154321 4.690455 5.309022 3.966137 3.151126 2.163189 3.686412 7.472442 5.931960 3.414641 4.941501 5.689273 0.961713 0.000000 3.835738 3.559689 4.107685 5.115073 3.139308 3.572104 2.173493 3.925300 6.135807 6.137181 0.962575 1.561933 4.563633 5.244186 0.000000 3.433981 3.675798 4.777132 3.082958 2.966211 2.044723 3.631059 7.346993 4.398847 2.080443 4.988832 5.634591 0.999453 1.581404 5.151637 0.000000 3.764012 2.785875 4.929093 3.710580 4.407097 4.163187 4.775617 7.458910 0.961376 2.995825 5.691227 6.026560 4.137059 5.004512 5.449797 3.497874 0.000000 2.946298 1.840930 4.036078 3.136832 3.703772 3.650225 4.019252 6.497192 1.547840 3.009479 4.900593 5.150985 3.966337 4.886658 4.708221 3.483082 0.971430 0.000000 3.650841 3.844096 2.765615 4.933218 3.772554 4.748727 3.215915 0.961635 7.004609 6.759748 2.692810 1.735725 6.216596 6.853764 3.157525 6.615419 6.557857 5.598905 0.000000 2.886883 3.233412 1.841696 4.089556 3.282185 4.291970 2.970784 1.550309 6.433020 6.002834 2.951852 2.158072 5.784379 6.430735 3.480635 6.080373 6.006311 5.043178 0.972570 0.000000 3.683074 3.726013 5.010606 2.902394 3.883543 3.233328 4.660785 7.976332 3.452209 0.967083 6.056975 6.542232 2.635915 3.128809 6.168446 1.652789 2.759043 3.005266 7.219612 6.543120 0.000000 3.692880 3.365983 5.024979 3.129979 4.067757 3.525720 4.718959 7.905930 2.507682 1.530027 5.978848 6.434629 3.080614 3.752550 5.957562 2.175430 1.819074 2.234845 7.085363 6.440945 0.979303 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:.2844,-.4828,-.6594;.0395,-1.0719,.6001;1.4792,-.9808,-1.1867;-.7918,-.6607,-1.5142;.4673,1.0125,-.4613;-.3938,1.5463,-.3109;1.1705,1.2471,.2284;4.6192,-.5072,-.3367;-2.7333,-2.3503,1.8812;-2.8045,-.2719,-1.0554;2.3729,1.4657,1.2189;3.0484,.7985,.9527;-1.7137,2.242,-.0316;-1.9738,3.0027,-.5593;2.1847,1.3089,2.1498;-2.4302,1.5517,-.1268;-2.4992,-1.4383,1.6871;-1.5644,-1.4449,1.4231;3.8295,-.5616,.2093;3.1232,-.9132,-.3594;-3.3267,.1871,-.3832;-3.2512,-.3919,.403; 1.2089956 0.5252965 0.4860493 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= 2.35D-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 4.95588779e-01 4.29494282e-01 -2.32445769e-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 0.002519304 -0.000825949 -0.002181895 -0.008468903 -0.000567855 -0.000083390 0.002884377 0.008073763 -0.004280251 0.001495491 -0.006949063 0.005813723 -0.000011474 -0.002141725 -0.002108301 0.000828010 0.004043864 0.000306434 0.000740301 -0.000804872 0.003424089 0.002976752 0.002148526 -0.000966762 -0.000938216 0.001952508 0.002962879 0.002973401 0.002531377 0.001921256 0.000855484 -0.000633581 -0.000796658 -0.000567519 0.001336669 -0.000785796 -0.000954984 -0.000604646 -0.000934118 0.001219456 -0.002767597 -0.000978142 -0.002929709 -0.000019110 -0.001374266 -0.000185613 -0.001318306 0.000819824 -0.000746912 -0.003656339 -0.000716493 0.002121074 0.004064726 -0.003154626 -0.002052800 -0.001065074 -0.002194352 0.001015145 -0.001072393 0.005596542 -0.001050306 -0.002289643 -0.001385036 -0.001722358 0.000564718 0.001095343 0.008468903 0.002689464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549529820348 -783.549530573828 -0.000000753480 -783.549530577514 -0.000000003686 -783.549530581625 -0.000000004111 -783.549530582069 -0.000000000444 -783.549530582072 -0.000000000003 -783.549530582 6 7.811811041561e+02 -3.206002266164e+03 9.680181053528e+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) PT22652.100S Fri Sep 30 02:35:10 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 0.855630 -0.372819 -0.384980 -0.342693 -0.877142 0.560410 0.534417 0.271659 0.268668 0.261811 -0.665338 0.404343 -0.726345 0.286053 0.272331 0.443829 -0.601443 0.306132 -0.578104 0.308443 -0.634177 0.409312 -0.00000 -24.65744 -24.65672 -24.65425 -19.17952 -19.15509 -19.15219 -19.14855 -19.13990 -19.12829 -6.87894 -1.21514 -1.17275 -1.16992 -1.08018 -1.04936 -1.03974 -1.03436 -1.03020 -1.01306 -0.60793 -0.60386 -0.57401 -0.56240 -0.56164 -0.55929 -0.54323 -0.52996 -0.51755 -0.50940 -0.45538 -0.44308 -0.43497 -0.42667 -0.42122 -0.41653 -0.40825 -0.40705 -0.39483 -0.38425 -0.38159 -0.37389 -0.35436 -0.34827 -0.34575 -0.33243 -0.32545 -0.01545 0.00254 0.01783 0.02503 0.05136 0.06581 0.07027 0.09405 0.10313 0.10713 0.11796 0.12925 0.13268 0.14118 0.14377 0.15251 0.15908 0.16346 0.17149 0.17671 0.17913 0.18512 0.18857 0.20085 0.20891 0.21200 0.22574 0.23016 0.23302 0.24435 0.25200 0.25627 0.25850 0.26741 0.27729 0.28290 0.28790 0.28902 0.29596 0.30668 0.31138 0.32190 0.34345 0.34821 0.35415 0.36105 0.36662 0.37552 0.38073 0.39836 0.41984 0.45112 0.46936 0.47546 0.48114 0.48797 0.49820 0.49952 0.51435 0.53746 0.54639 0.55355 0.56483 0.57190 0.58103 0.58417 0.61099 0.61921 0.64708 0.65331 0.67052 0.75642 0.91738 0.92473 0.94303 0.95075 0.95485 0.97171 0.97981 0.98790 0.99267 0.99617 1.00938 1.01619 1.03366 1.04674 1.06548 1.06882 1.08114 1.09669 1.10805 1.15575 1.21712 1.23090 1.24682 1.25346 1.27440 1.28540 1.30074 1.31668 1.32218 1.32635 1.34493 1.35152 1.35903 1.36878 1.37758 1.39350 1.40200 1.40832 1.41238 1.43529 1.44022 1.45351 1.45838 1.46236 1.49938 1.51614 1.54243 1.55353 1.56606 1.58028 1.58918 1.59541 1.62505 1.67951 1.70832 1.72359 1.73893 1.76691 1.78265 1.80263 1.86846 1.95263 1.95749 1.99849 2.00349 2.01559 2.02820 2.05784 2.07523 2.10633 2.21195 2.24032 2.24884 2.26709 2.27833 2.29469 2.31947 2.35955 2.38838 2.41092 2.46726 2.47478 2.51695 2.56888 2.64285 2.66093 2.67436 2.68361 2.69703 2.76971 2.79067 2.84327 3.07266 3.07809 3.09751 3.10419 3.11645 3.13632 3.15043 3.17028 3.17741 3.19672 3.24356 3.25189 3.28104 3.28455 3.29462 3.30738 3.34039 3.43873 3.62040 3.65619 3.68485 3.70132 3.71986 3.76816 3.78320 3.79074 3.79745 3.81347 3.83055 3.83225 3.86260 3.87224 3.87470 3.88747 3.89545 3.90789 3.91658 3.95437 3.97197 4.07655 4.24271 4.25535 4.37982 4.64532 4.65981 4.94758 4.96094 4.96779 4.97552 5.00646 5.05238 5.32272 5.35211 5.35530 5.36919 5.40998 5.50710 5.61128 5.62160 5.63672 5.64421 5.65321 5.77475 6.29261 6.32717 6.35949 6.39274 6.42607 6.44901 6.51040 6.63621 6.68469 14.53229 49.84571 49.85851 49.87110 49.89027 49.92514 49.93997 66.82143 66.83159 66.84481 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 0.877852 -0.378823 -0.360487 -0.357121 -0.847388 0.542779 0.531319 0.281961 0.280014 0.270931 -0.654365 0.395968 -0.712126 0.290003 0.271805 0.414622 -0.615796 0.300770 -0.605216 0.306091 -0.606467 0.373674 -0.00000 7.04285058e-01 2.61082682e-01 3.28994546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7901 0.6636 0.8362 2.0843 -54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686 1.5826 2.7490 -4.3316 1.8106 -0.4737 -4.9686 89.9442 -5.0952 11.6083 -38.7601 -17.0024 -16.6427 9.4021 1.7014 -0.9876 20.1977 -1613.1167 -471.9517 -379.9814 11.7923 -121.1501 -19.1614 -73.5966 42.4391 5.6072 -350.4102 -348.6068 -138.6849 -13.0472 -18.1969 24.9549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5495306 6.988E-9 1.208E-5 -0.9694821,0.5126119,0.4568702,-2.1520324,-4.2641832,-0.1677696 C01 [X(B1F3H12O6)] -0.0665682 0.345125 -0.7408619 0.000004916 -0.000032421 -0.000005858 -0.000015085 0.000008549 0.000009554 0.000003537 0.000000157 0.000007257 -0.000003954 0.000011736 -0.000004706 0.000016195 0.000012689 -0.000005730 -0.000011355 -0.000006039 0.000006847 0.000006083 -0.000004085 0.000005513 0.000001213 -0.000010266 -0.000006928 -0.000001514 -0.000012354 -0.000013578 -0.000008891 -0.000007955 -0.000002757 -0.000017572 -0.000008166 0.000005341 0.000010051 0.000004688 0.000000936 0.000014418 -0.000006464 0.000032174 -0.000006782 0.000007254 -0.000002757 0.000003721 0.000005513 -0.000008711 -0.000001178 0.000001793 -0.000042835 0.000000716 0.000029917 0.000015157 0.000002718 -0.000008567 -0.000001947 -0.000012555 0.000013332 0.000006386 -0.000000319 -0.000002228 -0.000006204 -0.000002710 0.000014889 0.000016166 0.000018347 -0.000011970 -0.000003322 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8675,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF60 gas 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8674,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; Optimization 6Agua-BF3 CONF60 gas 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/gas/CONF60/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 22 20 22 1.4119 1.3977 1.3858 1.5194 1.0242 1.0126 1.518 1.5731 0.9616 0.9614 0.9671 0.9861 0.9626 1.7357 0.9617 0.9995 1.6528 0.9714 1.8191 0.9726 0.9793 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 22 22 12 20 20 16 22 22 109.6413 111.222 108.3728 112.6649 107.276 107.4744 115.5181 113.6045 111.2905 105.0472 115.9033 106.5479 119.783 106.8148 107.4679 106.4168 125.9866 102.1164 124.6362 106.5502 101.9425 101.9384 103.6408 108.7725 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 22 6 7 12 16 22 13 11 19 21 21 13 11 19 21 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.5149 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 172.7474 162.6064 166.9467 159.8663 179.7335 179.3382 178.9465 181.3972 181.291 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 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 -76.8237 53.5435 164.8682 -64.7646 43.4703 173.8375 41.0125 -74.9953 174.4452 58.4374 -126.6895 -4.4553 103.5484 -134.2175 107.2506 -8.8523 -133.1673 110.7298 -31.5851 75.4516 95.6238 -157.3395 -72.614 -175.8621 43.6118 -59.6363 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. 0.00076 0.00108 0.00166 0.00282 0.00343 0.00507 0.00572 0.00756 0.00846 0.01005 0.01266 0.01413 0.01561 0.01643 0.01786 0.02106 0.02195 0.02323 0.02358 0.02528 0.02861 0.03182 0.03190 0.03451 0.03794 0.03961 0.04482 0.05168 0.06025 0.06718 0.06833 0.07979 0.08259 0.09604 0.09984 0.10605 0.11557 0.13089 0.14204 0.18848 0.19951 0.25091 0.28487 0.30621 0.34752 0.37253 0.38001 0.40212 0.41992 0.45970 0.48589 0.49156 0.49586 0.52021 0.53837 0.54120 0.54212 0.54290 1.03580 1.88835 Angle between quadratic step and forces= 75.88 degrees. 1 2 3 0.00146917 0.00000226 0.00000000 0.00000196 0.00000047 0.00000047 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 2.66809 2.64131 2.61885 2.87126 1.93553 1.91350 2.86855 2.97267 1.81723 1.81674 1.82752 1.86346 1.81900 3.28004 1.81737 1.88869 3.12332 1.83574 3.43755 1.83789 1.85061 1.91360 1.94119 1.89146 1.96637 1.87232 1.87578 2.01617 1.98277 1.94239 1.83342 2.02289 1.85961 2.09061 1.86427 1.87567 1.85732 2.19888 1.78227 2.17531 1.85965 1.77923 1.77916 1.80887 1.89844 3.06331 3.01501 2.83802 2.91377 2.79019 3.13694 3.13004 3.12321 3.16598 3.16413 -1.34083 0.93451 2.87749 -1.13036 0.75870 3.03404 0.71580 -1.30892 3.04464 1.01993 -2.21115 -0.07776 1.80726 -2.34254 1.87188 -0.15450 -2.32421 1.93260 -0.55126 1.31688 1.66895 -2.74609 -1.26735 -3.06937 0.76117 -1.04085 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00007 -0.00003 0.00005 -0.00005 -0.00028 0.00020 0.00002 -0.00005 -0.00003 0.00005 -0.00002 -0.00018 -0.00002 -0.00015 0.00065 -0.00002 0.00048 0.00001 -0.00008 -0.00009 0.00001 0.00003 0.00001 -0.00000 0.00005 -0.00003 -0.00011 -0.00006 -0.00023 0.00079 0.00004 0.00013 0.00015 0.00010 0.00022 0.00178 0.00042 -0.00233 -0.00018 -0.00031 -0.00000 -0.00000 -0.00005 0.00029 -0.00035 0.00052 -0.00022 -0.00038 -0.00002 -0.00010 -0.00036 0.00022 0.00022 -0.00098 -0.00121 -0.00089 -0.00111 -0.00092 -0.00115 0.00013 -0.00011 0.00001 -0.00023 0.00087 0.00126 0.00103 0.00142 -0.00209 -0.00036 -0.00110 0.00063 -0.00060 -0.00064 -0.00041 -0.00045 -0.00258 -0.00252 -0.00087 -0.00080 0.00008 0.00003 -0.00007 -0.00003 0.00005 -0.00005 -0.00028 0.00020 0.00002 -0.00005 -0.00003 0.00005 -0.00002 -0.00018 -0.00002 -0.00015 0.00065 -0.00002 0.00048 0.00001 -0.00008 -0.00009 0.00001 0.00003 0.00001 -0.00000 0.00005 -0.00003 -0.00011 -0.00006 -0.00023 0.00079 0.00004 0.00013 0.00015 0.00010 0.00022 0.00178 0.00042 -0.00233 -0.00019 -0.00031 -0.00000 -0.00000 -0.00005 0.00029 -0.00035 0.00052 -0.00022 -0.00038 -0.00002 -0.00010 -0.00036 0.00022 0.00022 -0.00098 -0.00121 -0.00089 -0.00111 -0.00092 -0.00115 0.00013 -0.00011 0.00001 -0.00023 0.00087 0.00126 0.00103 0.00142 -0.00209 -0.00036 -0.00110 0.00063 -0.00060 -0.00064 -0.00041 -0.00045 -0.00258 -0.00252 -0.00087 -0.00080 2.66816 2.64133 2.61878 2.87123 1.93559 1.91346 2.86827 2.97287 1.81725 1.81669 1.82749 1.86351 1.81899 3.27986 1.81735 1.88854 3.12397 1.83572 3.43803 1.83790 1.85054 1.91351 1.94120 1.89150 1.96639 1.87232 1.87583 2.01615 1.98266 1.94232 1.83319 2.02368 1.85965 2.09074 1.86442 1.87576 1.85754 2.20066 1.78269 2.17298 1.85947 1.77892 1.77916 1.80887 1.89838 3.06361 3.01466 2.83854 2.91355 2.78981 3.13692 3.12994 3.12284 3.16620 3.16435 -1.34181 0.93330 2.87661 -1.13147 0.75778 3.03289 0.71593 -1.30903 3.04466 1.01970 -2.21028 -0.07650 1.80829 -2.34111 1.86979 -0.15486 -2.32531 1.93323 -0.55186 1.31624 1.66854 -2.74654 -1.26994 -3.07189 0.76030 -1.04165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000012 0.005494 0.001470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.064405e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 673.2745264153 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) -0.0210003420 0.000000 1.411890 0.000000 1.397719 2.296456 0.000000 1.385837 2.308792 2.316675 0.000000 1.519408 2.377895 2.350232 2.343867 0.000000 2.167605 2.805777 3.265208 2.545073 1.024240 0.000000 2.136828 2.606757 2.657384 3.244607 1.012582 1.681530 0.000000 4.346890 4.708526 3.287363 5.539779 4.423076 5.417392 3.910302 0.000000 4.364488 3.311178 5.388167 4.260624 5.199970 5.045934 5.559945 7.897803 0.000000 3.121366 3.386663 4.343981 2.100697 3.564798 3.109957 4.444901 7.462200 3.598410 0.000000 3.418559 3.502416 3.545626 4.691172 2.580680 3.162511 1.573071 3.370220 6.408855 5.915911 0.000000 3.446816 3.560380 3.194655 4.791920 2.950860 3.742319 2.062127 2.415540 6.648707 6.279807 0.986098 0.000000 3.436744 3.801945 4.681441 3.387373 2.540330 1.517970 3.062100 6.910700 5.078134 2.925413 4.343609 5.072558 0.000000 4.154321 4.690455 5.309022 3.966137 3.151126 2.163189 3.686412 7.472442 5.931960 3.414641 4.941501 5.689273 0.961713 0.000000 3.835738 3.559689 4.107685 5.115073 3.139308 3.572104 2.173493 3.925300 6.135807 6.137181 0.962575 1.561933 4.563633 5.244186 0.000000 3.433981 3.675798 4.777132 3.082958 2.966211 2.044723 3.631059 7.346993 4.398847 2.080443 4.988832 5.634591 0.999453 1.581404 5.151637 0.000000 3.764012 2.785875 4.929093 3.710580 4.407097 4.163187 4.775617 7.458910 0.961376 2.995825 5.691227 6.026560 4.137059 5.004512 5.449797 3.497874 0.000000 2.946298 1.840930 4.036078 3.136832 3.703772 3.650225 4.019252 6.497192 1.547840 3.009479 4.900593 5.150985 3.966337 4.886658 4.708221 3.483082 0.971430 0.000000 3.650841 3.844096 2.765615 4.933218 3.772554 4.748727 3.215915 0.961635 7.004609 6.759748 2.692810 1.735725 6.216596 6.853764 3.157525 6.615419 6.557857 5.598905 0.000000 2.886883 3.233412 1.841696 4.089556 3.282185 4.291970 2.970784 1.550309 6.433020 6.002834 2.951852 2.158072 5.784379 6.430735 3.480635 6.080373 6.006311 5.043178 0.972570 0.000000 3.683074 3.726013 5.010606 2.902394 3.883543 3.233328 4.660785 7.976332 3.452209 0.967083 6.056975 6.542232 2.635915 3.128809 6.168446 1.652789 2.759043 3.005266 7.219612 6.543120 0.000000 3.692880 3.365983 5.024979 3.129979 4.067757 3.525720 4.718959 7.905930 2.507682 1.530027 5.978848 6.434629 3.080614 3.752550 5.957562 2.175430 1.819074 2.234845 7.085363 6.440945 0.979303 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:.2844,-.4828,-.6594;.0395,-1.0719,.6001;1.4792,-.9808,-1.1867;-.7918,-.6607,-1.5142;.4673,1.0125,-.4613;-.3938,1.5463,-.3109;1.1705,1.2471,.2284;4.6192,-.5072,-.3367;-2.7333,-2.3503,1.8812;-2.8045,-.2719,-1.0554;2.3729,1.4657,1.2189;3.0484,.7985,.9527;-1.7137,2.242,-.0316;-1.9738,3.0027,-.5593;2.1847,1.3089,2.1498;-2.4302,1.5517,-.1268;-2.4992,-1.4383,1.6871;-1.5644,-1.4449,1.4231;3.8295,-.5616,.2093;3.1232,-.9132,-.3594;-3.3267,.1871,-.3832;-3.2512,-.3919,.403; 1.2089956 0.5252965 0.4860493 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= 2.35D-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 -783.549530582099 -783.549530582 1 7.811811044562e+02 -3.206002299058e+03 9.680181379463e+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 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 9.16D-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= 2.53D+00 1.93D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.66D-02 2.11D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.15D-04 1.08D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.06D-07 3.91D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.73D-10 1.26D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D-13 3.57D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 8.90D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.189 -1.142 64.392 0.797 -0.071 60.419 81.252 -1.027 75.381 0.043 -0.292 74.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5618.100S Fri Sep 30 02:51:52 2022 -24.65744 -24.65672 -24.65425 -19.17952 -19.15509 -19.15219 -19.14855 -19.13990 -19.12829 -6.87894 -1.21514 -1.17275 -1.16992 -1.08018 -1.04936 -1.03974 -1.03436 -1.03020 -1.01306 -0.60793 -0.60386 -0.57401 -0.56240 -0.56164 -0.55929 -0.54323 -0.52996 -0.51755 -0.50940 -0.45538 -0.44308 -0.43497 -0.42667 -0.42122 -0.41653 -0.40825 -0.40705 -0.39483 -0.38425 -0.38159 -0.37389 -0.35436 -0.34827 -0.34575 -0.33243 -0.32545 -0.01545 0.00255 0.01783 0.02503 0.05136 0.06581 0.07027 0.09405 0.10313 0.10713 0.11796 0.12925 0.13268 0.14118 0.14377 0.15251 0.15908 0.16346 0.17149 0.17671 0.17913 0.18512 0.18857 0.20085 0.20891 0.21200 0.22574 0.23016 0.23302 0.24435 0.25200 0.25627 0.25850 0.26741 0.27729 0.28290 0.28790 0.28902 0.29596 0.30668 0.31138 0.32190 0.34345 0.34821 0.35415 0.36105 0.36662 0.37552 0.38073 0.39836 0.41984 0.45112 0.46936 0.47546 0.48114 0.48797 0.49820 0.49952 0.51435 0.53746 0.54639 0.55355 0.56483 0.57190 0.58103 0.58417 0.61099 0.61921 0.64708 0.65331 0.67052 0.75642 0.91738 0.92473 0.94303 0.95075 0.95485 0.97171 0.97981 0.98790 0.99267 0.99617 1.00938 1.01619 1.03366 1.04674 1.06548 1.06882 1.08114 1.09669 1.10805 1.15575 1.21712 1.23090 1.24682 1.25346 1.27440 1.28540 1.30074 1.31668 1.32218 1.32635 1.34493 1.35152 1.35903 1.36878 1.37758 1.39350 1.40200 1.40832 1.41238 1.43529 1.44022 1.45351 1.45838 1.46236 1.49938 1.51614 1.54243 1.55353 1.56606 1.58028 1.58918 1.59541 1.62505 1.67951 1.70832 1.72359 1.73893 1.76691 1.78265 1.80263 1.86846 1.95263 1.95749 1.99849 2.00349 2.01559 2.02820 2.05784 2.07523 2.10633 2.21195 2.24032 2.24884 2.26709 2.27833 2.29469 2.31947 2.35955 2.38838 2.41092 2.46726 2.47478 2.51695 2.56888 2.64285 2.66093 2.67436 2.68361 2.69703 2.76971 2.79067 2.84327 3.07266 3.07809 3.09751 3.10419 3.11645 3.13632 3.15043 3.17028 3.17741 3.19672 3.24356 3.25189 3.28104 3.28455 3.29462 3.30738 3.34039 3.43873 3.62040 3.65619 3.68485 3.70132 3.71986 3.76816 3.78320 3.79074 3.79745 3.81347 3.83055 3.83225 3.86260 3.87224 3.87470 3.88747 3.89545 3.90789 3.91658 3.95437 3.97197 4.07655 4.24271 4.25535 4.37982 4.64532 4.65981 4.94758 4.96094 4.96779 4.97552 5.00646 5.05238 5.32272 5.35211 5.35530 5.36919 5.40998 5.50710 5.61128 5.62160 5.63672 5.64421 5.65321 5.77475 6.29261 6.32717 6.35949 6.39274 6.42607 6.44901 6.51040 6.63621 6.68469 14.53229 49.84571 49.85851 49.87110 49.89027 49.92514 49.93997 66.82143 66.83159 66.84481 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 0.877853 -0.378823 -0.360487 -0.357122 -0.847389 0.542779 0.531319 0.281961 0.280014 0.270931 -0.654365 0.395968 -0.712126 0.290003 0.271805 0.414621 -0.615796 0.300770 -0.605216 0.306091 -0.606467 0.373674 -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 0.877853 -0.378823 -0.360487 -0.357122 0.226710 0.013409 -0.007502 -0.035012 -0.017164 0.038138 0.00000 7.04285160e-01 2.61082693e-01 3.28994836e-01 7.41887840e+01 -1.14217962e+00 6.43920836e+01 7.96942649e-01 -7.10334019e-02 6.04190369e+01 -0.0009 -0.0007 -0.0004 1.2185 2.4555 6.1303 23.3644 28.4355 53.4948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3388 28.4348 53.4945 60.6337 71.1800 74.1534 104.7586 114.9728 164.9604 178.9175 213.0303 215.1402 219.9344 238.1025 257.7535 270.8705 301.6129 316.6035 329.2560 338.8690 359.8390 377.3106 400.6639 417.1553 482.3217 502.5108 505.3610 507.3258 523.0125 561.5362 596.7609 614.6727 738.1634 861.2312 885.1072 929.9176 994.1619 1018.9696 1041.6857 1085.3752 1162.1696 1354.4441 1627.2399 1633.4570 1654.8585 1666.9177 1702.4144 1755.8595 2698.4294 2931.3069 3168.4918 3417.2277 3554.0258 3684.0994 3701.2571 3801.5968 3871.1658 3879.9175 3890.4559 3894.0979 6.4101 5.1681 5.6288 9.8476 7.3061 5.2536 7.8862 5.8713 6.6937 7.4274 1.0727 1.1014 4.9940 6.1534 7.1839 6.0417 1.7569 2.4317 1.1365 1.0737 3.6875 1.3273 3.3989 1.1822 1.6849 4.3191 5.2105 1.4632 1.7406 1.2028 1.0982 1.1136 11.8458 1.0767 1.0743 8.5745 1.1335 1.3177 2.0094 3.0831 1.4924 1.2312 1.0800 1.0813 1.0751 1.0743 1.0741 1.0610 1.1004 1.0651 1.0674 1.0634 1.0609 1.0561 1.0550 1.0668 1.0670 1.0662 1.0720 1.0728 0.0021 0.0025 0.0095 0.0213 0.0218 0.0170 0.0510 0.0457 0.1073 0.1401 0.0287 0.0300 0.1423 0.2055 0.2812 0.2612 0.0942 0.1436 0.0726 0.0726 0.2813 0.1113 0.3215 0.1212 0.2309 0.6426 0.7840 0.2219 0.2805 0.2235 0.2304 0.2479 3.8029 0.4705 0.4959 4.3687 0.6600 0.8061 1.2846 2.1399 1.1876 1.3308 1.6849 1.6998 1.7346 1.7588 1.8341 1.9273 4.7210 5.3920 6.3139 7.3165 7.8953 8.4451 8.5155 9.0835 9.4214 9.4565 9.5602 9.5849 1.8106 0.3906 8.2661 0.6090 1.8261 0.5979 1.3567 2.6053 5.7839 21.5297 118.3329 89.5963 38.2538 25.5668 45.3675 16.9048 51.4772 14.5254 241.5601 25.8978 34.7692 13.0841 61.1203 27.7039 41.3957 2.5904 0.8669 44.1504 64.7488 255.4134 158.5634 182.1997 2.7447 241.3027 204.4213 352.5630 16.0840 11.2705 263.1154 358.3696 365.6672 106.6935 89.9179 77.0285 25.9965 66.5004 66.5495 57.1792 2810.1575 1247.0111 1187.0011 759.0336 492.8214 440.7875 276.1626 155.8028 85.9192 77.5470 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-0.000006799 0.000007273 -0.000002751 0.000003716 0.000005516 -0.000008713 -0.000001170 0.000001791 -0.000042869 0.000000699 0.000029933 0.000015179 0.000002715 -0.000008566 -0.000001938 -0.000012560 0.000013308 0.000006415 -0.000000330 -0.000002216 -0.000006223 -0.000002706 0.000014862 0.000016174 0.000018331 -0.000011957 -0.000003322 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8675,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; 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 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8674,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF60 gas 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 46 673.2745264153 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) -0.0210003420 0.000000 1.411890 0.000000 1.397719 2.296456 0.000000 1.385837 2.308792 2.316675 0.000000 1.519408 2.377895 2.350232 2.343867 0.000000 2.167605 2.805777 3.265208 2.545073 1.024240 0.000000 2.136828 2.606757 2.657384 3.244607 1.012582 1.681530 0.000000 4.346890 4.708526 3.287363 5.539779 4.423076 5.417392 3.910302 0.000000 4.364488 3.311178 5.388167 4.260624 5.199970 5.045934 5.559945 7.897803 0.000000 3.121366 3.386663 4.343981 2.100697 3.564798 3.109957 4.444901 7.462200 3.598410 0.000000 3.418559 3.502416 3.545626 4.691172 2.580680 3.162511 1.573071 3.370220 6.408855 5.915911 0.000000 3.446816 3.560380 3.194655 4.791920 2.950860 3.742319 2.062127 2.415540 6.648707 6.279807 0.986098 0.000000 3.436744 3.801945 4.681441 3.387373 2.540330 1.517970 3.062100 6.910700 5.078134 2.925413 4.343609 5.072558 0.000000 4.154321 4.690455 5.309022 3.966137 3.151126 2.163189 3.686412 7.472442 5.931960 3.414641 4.941501 5.689273 0.961713 0.000000 3.835738 3.559689 4.107685 5.115073 3.139308 3.572104 2.173493 3.925300 6.135807 6.137181 0.962575 1.561933 4.563633 5.244186 0.000000 3.433981 3.675798 4.777132 3.082958 2.966211 2.044723 3.631059 7.346993 4.398847 2.080443 4.988832 5.634591 0.999453 1.581404 5.151637 0.000000 3.764012 2.785875 4.929093 3.710580 4.407097 4.163187 4.775617 7.458910 0.961376 2.995825 5.691227 6.026560 4.137059 5.004512 5.449797 3.497874 0.000000 2.946298 1.840930 4.036078 3.136832 3.703772 3.650225 4.019252 6.497192 1.547840 3.009479 4.900593 5.150985 3.966337 4.886658 4.708221 3.483082 0.971430 0.000000 3.650841 3.844096 2.765615 4.933218 3.772554 4.748727 3.215915 0.961635 7.004609 6.759748 2.692810 1.735725 6.216596 6.853764 3.157525 6.615419 6.557857 5.598905 0.000000 2.886883 3.233412 1.841696 4.089556 3.282185 4.291970 2.970784 1.550309 6.433020 6.002834 2.951852 2.158072 5.784379 6.430735 3.480635 6.080373 6.006311 5.043178 0.972570 0.000000 3.683074 3.726013 5.010606 2.902394 3.883543 3.233328 4.660785 7.976332 3.452209 0.967083 6.056975 6.542232 2.635915 3.128809 6.168446 1.652789 2.759043 3.005266 7.219612 6.543120 0.000000 3.692880 3.365983 5.024979 3.129979 4.067757 3.525720 4.718959 7.905930 2.507682 1.530027 5.978848 6.434629 3.080614 3.752550 5.957562 2.175430 1.819074 2.234845 7.085363 6.440945 0.979303 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:.2844,-.4828,-.6594;.0395,-1.0719,.6001;1.4792,-.9808,-1.1867;-.7918,-.6607,-1.5142;.4673,1.0125,-.4613;-.3938,1.5463,-.3109;1.1705,1.2471,.2284;4.6192,-.5072,-.3367;-2.7333,-2.3503,1.8812;-2.8045,-.2719,-1.0554;2.3729,1.4657,1.2189;3.0484,.7985,.9527;-1.7137,2.242,-.0316;-1.9738,3.0027,-.5593;2.1847,1.3089,2.1498;-2.4302,1.5517,-.1268;-2.4992,-1.4383,1.6871;-1.5644,-1.4449,1.4231;3.8295,-.5616,.2093;3.1232,-.9132,-.3594;-3.3267,.1871,-.3832;-3.2512,-.3919,.403; 1.2089956 0.5252965 0.4860493 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= 2.35D-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 -783.549530582096 -783.549530582 1 7.811811043804e+02 -3.206002298497e+03 9.680181374609e+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. PT105.400S Fri Sep 30 02:52:13 2022 -24.65744 -24.65672 -24.65425 -19.17952 -19.15509 -19.15219 -19.14855 -19.13990 -19.12829 -6.87894 -1.21514 -1.17275 -1.16992 -1.08018 -1.04936 -1.03974 -1.03436 -1.03020 -1.01306 -0.60793 -0.60386 -0.57401 -0.56240 -0.56164 -0.55929 -0.54323 -0.52996 -0.51755 -0.50940 -0.45538 -0.44308 -0.43497 -0.42667 -0.42122 -0.41653 -0.40825 -0.40705 -0.39483 -0.38425 -0.38159 -0.37389 -0.35436 -0.34827 -0.34575 -0.33243 -0.32545 -0.01545 0.00254 0.01783 0.02503 0.05136 0.06581 0.07027 0.09405 0.10313 0.10713 0.11796 0.12925 0.13268 0.14118 0.14377 0.15251 0.15908 0.16346 0.17149 0.17671 0.17913 0.18512 0.18857 0.20085 0.20891 0.21200 0.22574 0.23016 0.23302 0.24435 0.25200 0.25627 0.25850 0.26741 0.27729 0.28290 0.28790 0.28902 0.29596 0.30668 0.31138 0.32190 0.34345 0.34821 0.35415 0.36105 0.36662 0.37552 0.38073 0.39836 0.41984 0.45112 0.46936 0.47546 0.48114 0.48797 0.49820 0.49952 0.51435 0.53746 0.54639 0.55355 0.56483 0.57190 0.58103 0.58417 0.61099 0.61921 0.64708 0.65331 0.67052 0.75642 0.91738 0.92473 0.94303 0.95075 0.95485 0.97171 0.97981 0.98790 0.99267 0.99617 1.00938 1.01619 1.03366 1.04674 1.06548 1.06882 1.08114 1.09669 1.10805 1.15575 1.21712 1.23090 1.24682 1.25346 1.27440 1.28540 1.30074 1.31668 1.32218 1.32635 1.34493 1.35152 1.35903 1.36878 1.37758 1.39350 1.40200 1.40832 1.41238 1.43529 1.44022 1.45351 1.45838 1.46236 1.49938 1.51614 1.54243 1.55353 1.56606 1.58028 1.58918 1.59541 1.62505 1.67951 1.70832 1.72359 1.73893 1.76691 1.78265 1.80263 1.86846 1.95263 1.95749 1.99849 2.00349 2.01559 2.02820 2.05784 2.07523 2.10633 2.21195 2.24032 2.24884 2.26709 2.27833 2.29469 2.31947 2.35955 2.38838 2.41092 2.46726 2.47478 2.51695 2.56888 2.64285 2.66093 2.67436 2.68361 2.69703 2.76971 2.79067 2.84327 3.07266 3.07809 3.09751 3.10419 3.11645 3.13632 3.15043 3.17028 3.17741 3.19672 3.24356 3.25189 3.28104 3.28455 3.29462 3.30738 3.34039 3.43873 3.62040 3.65619 3.68485 3.70132 3.71986 3.76816 3.78320 3.79074 3.79745 3.81347 3.83055 3.83225 3.86260 3.87224 3.87470 3.88747 3.89545 3.90789 3.91658 3.95437 3.97197 4.07655 4.24271 4.25535 4.37982 4.64532 4.65981 4.94758 4.96094 4.96779 4.97552 5.00646 5.05238 5.32272 5.35211 5.35530 5.36919 5.40998 5.50710 5.61128 5.62160 5.63672 5.64421 5.65321 5.77475 6.29261 6.32717 6.35949 6.39274 6.42607 6.44901 6.51040 6.63621 6.68469 14.53229 49.84571 49.85851 49.87110 49.89027 49.92514 49.93997 66.82143 66.83159 66.84481 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 0.877852 -0.378823 -0.360487 -0.357121 -0.847388 0.542779 0.531319 0.281961 0.280014 0.270931 -0.654365 0.395968 -0.712127 0.290003 0.271805 0.414622 -0.615796 0.300770 -0.605216 0.306091 -0.606467 0.373674 -0.00000 1.7901 0.6636 0.8362 2.0843 -54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686 1.5826 2.7490 -4.3316 1.8106 -0.4737 -4.9686 89.9442 -5.0952 11.6083 -38.7601 -17.0024 -16.6427 9.4021 1.7014 -0.9876 20.1977 -1613.1167 -471.9517 -379.9814 11.7923 -121.1501 -19.1614 -73.5966 42.4391 5.6072 -350.4102 -348.6068 -138.6849 -13.0472 -18.1969 24.9549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495306 RMSD=1.994e-09 Dipole=-0.0665677,0.3451251,-0.7408617 Quadrupole=-0.9694827,0.5126118,0.4568709,-2.1520338,-4.2641837,-0.1677699 PG=C01 [X(B1F3H12O6)] 0 0.5962077464 0.4611159233 0.3700655617 0 -0.7738987379 0.7685483449 0.5174670659 0 1.3170407809 1.6333286754 0.1252485958 0 1.0736253819 -0.2403848749 1.4657445146 0 0.7583529732 -0.4312197034 -0.8489692002 0 0.4899355566 -1.4108829416 -0.7175180414 0 0.3465596142 -0.0469042024 -1.6904260853 0 1.4628913671 3.6132976949 -2.4949056189 0 -2.9876237583 -0.262384398 2.7536463396 0 0.1736437283 -1.9290213474 2.3326170354 0 -0.2163010646 0.725292021 -2.9400074544 0 0.0840944664 1.6570533655 -2.8218013627 0 0.0082105646 -2.8248081778 -0.4473540197 0 0.5867416634 -3.5702554304 -0.6330994414 0 -1.1751474873 0.7543592593 -3.0195063412 0 -0.2344622448 -2.8674503178 0.5212518681 0 -2.5589953352 -0.7374847089 2.0361493099 0 -2.0582771054 -0.0767040189 1.5298625016 0 0.7237911419 3.1160401085 -2.1326808186 0 0.9974022025 2.8177962627 -1.2483277777 0 -0.5090994218 -2.5819882861 2.1258691923 0 -1.3446429424 -2.079599277 2.2180980921 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 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8674,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF60 gas 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 46 673.2745264153 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) -0.0210003420 0.000000 1.411890 0.000000 1.397719 2.296456 0.000000 1.385837 2.308792 2.316675 0.000000 1.519408 2.377895 2.350232 2.343867 0.000000 2.167605 2.805777 3.265208 2.545073 1.024240 0.000000 2.136828 2.606757 2.657384 3.244607 1.012582 1.681530 0.000000 4.346890 4.708526 3.287363 5.539779 4.423076 5.417392 3.910302 0.000000 4.364488 3.311178 5.388167 4.260624 5.199970 5.045934 5.559945 7.897803 0.000000 3.121366 3.386663 4.343981 2.100697 3.564798 3.109957 4.444901 7.462200 3.598410 0.000000 3.418559 3.502416 3.545626 4.691172 2.580680 3.162511 1.573071 3.370220 6.408855 5.915911 0.000000 3.446816 3.560380 3.194655 4.791920 2.950860 3.742319 2.062127 2.415540 6.648707 6.279807 0.986098 0.000000 3.436744 3.801945 4.681441 3.387373 2.540330 1.517970 3.062100 6.910700 5.078134 2.925413 4.343609 5.072558 0.000000 4.154321 4.690455 5.309022 3.966137 3.151126 2.163189 3.686412 7.472442 5.931960 3.414641 4.941501 5.689273 0.961713 0.000000 3.835738 3.559689 4.107685 5.115073 3.139308 3.572104 2.173493 3.925300 6.135807 6.137181 0.962575 1.561933 4.563633 5.244186 0.000000 3.433981 3.675798 4.777132 3.082958 2.966211 2.044723 3.631059 7.346993 4.398847 2.080443 4.988832 5.634591 0.999453 1.581404 5.151637 0.000000 3.764012 2.785875 4.929093 3.710580 4.407097 4.163187 4.775617 7.458910 0.961376 2.995825 5.691227 6.026560 4.137059 5.004512 5.449797 3.497874 0.000000 2.946298 1.840930 4.036078 3.136832 3.703772 3.650225 4.019252 6.497192 1.547840 3.009479 4.900593 5.150985 3.966337 4.886658 4.708221 3.483082 0.971430 0.000000 3.650841 3.844096 2.765615 4.933218 3.772554 4.748727 3.215915 0.961635 7.004609 6.759748 2.692810 1.735725 6.216596 6.853764 3.157525 6.615419 6.557857 5.598905 0.000000 2.886883 3.233412 1.841696 4.089556 3.282185 4.291970 2.970784 1.550309 6.433020 6.002834 2.951852 2.158072 5.784379 6.430735 3.480635 6.080373 6.006311 5.043178 0.972570 0.000000 3.683074 3.726013 5.010606 2.902394 3.883543 3.233328 4.660785 7.976332 3.452209 0.967083 6.056975 6.542232 2.635915 3.128809 6.168446 1.652789 2.759043 3.005266 7.219612 6.543120 0.000000 3.692880 3.365983 5.024979 3.129979 4.067757 3.525720 4.718959 7.905930 2.507682 1.530027 5.978848 6.434629 3.080614 3.752550 5.957562 2.175430 1.819074 2.234845 7.085363 6.440945 0.979303 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:.2844,-.4828,-.6594;.0395,-1.0719,.6001;1.4792,-.9808,-1.1867;-.7918,-.6607,-1.5142;.4673,1.0125,-.4613;-.3938,1.5463,-.3109;1.1705,1.2471,.2284;4.6192,-.5072,-.3367;-2.7333,-2.3503,1.8812;-2.8045,-.2719,-1.0554;2.3729,1.4657,1.2189;3.0484,.7985,.9527;-1.7137,2.242,-.0316;-1.9738,3.0027,-.5593;2.1847,1.3089,2.1498;-2.4302,1.5517,-.1268;-2.4992,-1.4383,1.6871;-1.5644,-1.4449,1.4231;3.8295,-.5616,.2093;3.1232,-.9132,-.3594;-3.3267,.1871,-.3832;-3.2512,-.3919,.403; 1.2089956 0.5252965 0.4860493 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= 2.35D-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 -783.549530582096 -783.549530582 1 7.811811043804e+02 -3.206002298497e+03 9.680181374609e+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 7.7043 160.93 0.0472 0.000 46 47 0.63576 46 48 0.29034 -783.266403139 2 Singlet-A 7.7708 159.55 0.0367 0.000 45 47 0.59118 45 48 0.30217 45 49 0.21345 3 Singlet-A 8.0115 154.76 0.0584 0.000 43 47 0.15955 43 48 -0.15341 44 47 0.59270 44 48 -0.28115 4 Singlet-A 8.1044 152.98 0.0623 0.000 42 47 -0.26147 42 48 0.16124 43 47 0.55872 44 47 -0.19456 44 48 -0.10578 5 Singlet-A 8.2543 150.20 0.0428 0.000 42 47 0.56000 43 47 0.20646 43 48 0.24555 43 49 -0.13664 6 Singlet-A 8.2823 149.70 0.0119 0.000 46 47 -0.30410 46 48 0.61627 46 50 -0.10303 7 Singlet-A 8.3845 147.87 0.0090 0.000 45 47 -0.38040 45 48 0.49061 45 49 0.28320 46 49 0.10959 8 Singlet-A 8.5700 144.67 0.0081 0.000 46 49 0.66998 9 Singlet-A 8.7318 141.99 0.0033 0.000 41 47 -0.10978 42 47 -0.12258 43 48 0.20335 44 47 0.19824 44 48 0.25962 44 50 0.13120 45 48 -0.29419 45 49 0.42612 10 Singlet-A 8.7343 141.95 0.0064 0.000 43 47 0.22191 43 50 0.10997 44 47 0.20375 44 48 0.43113 44 50 0.14908 45 48 0.21788 45 49 -0.32242 11 Singlet-A 8.8078 140.77 0.0011 0.000 41 47 -0.33087 42 47 -0.23952 43 47 -0.12199 43 48 0.40337 43 49 -0.15491 44 48 -0.20464 45 48 0.10471 45 49 -0.18408 12 Singlet-A 8.9145 139.08 0.0196 0.000 41 47 0.55132 42 48 0.23085 42 50 -0.10079 43 47 -0.13672 43 48 0.23733 43 49 -0.12952 13 Singlet-A 8.9691 138.23 0.0024 0.000 46 48 0.13102 46 50 0.66540 46 51 -0.14486 14 Singlet-A 9.0133 137.56 0.0011 0.000 41 47 -0.21287 42 48 0.54442 42 49 -0.12738 43 47 -0.10756 43 48 -0.21433 43 49 -0.11398 43 50 -0.10348 44 48 0.18978 15 Singlet-A 9.1612 135.34 0.0061 0.000 39 47 0.10163 40 47 0.67179 16 Singlet-A 9.1741 135.15 0.0024 0.000 39 47 0.14848 42 48 0.25494 42 49 0.13625 43 48 0.22144 43 49 0.42184 44 49 -0.26690 45 50 0.22780 17 Singlet-A 9.1878 134.94 0.0034 0.000 39 47 0.15479 42 48 -0.13434 43 49 -0.17700 44 49 0.13214 45 50 0.60361 18 Singlet-A 9.2315 134.31 0.0014 0.000 39 47 -0.21126 42 50 0.18485 43 48 -0.12921 44 48 -0.14543 44 49 -0.12409 44 50 0.52906 45 50 0.12383 19 Singlet-A 9.2638 133.84 0.0117 0.000 39 47 0.55760 39 48 0.18168 42 50 0.11173 44 50 0.20200 45 50 -0.21246 20 Singlet-A 9.3329 132.85 0.0041 0.000 42 50 -0.35474 43 49 -0.16125 43 50 0.46902 44 48 -0.15538 44 49 -0.17324 PT4852.400S Fri Sep 30 03:03:51 2022 -24.65744 -24.65672 -24.65425 -19.17952 -19.15509 -19.15219 -19.14855 -19.13990 -19.12829 -6.87894 -1.21514 -1.17275 -1.16992 -1.08018 -1.04936 -1.03974 -1.03436 -1.03020 -1.01306 -0.60793 -0.60386 -0.57401 -0.56240 -0.56164 -0.55929 -0.54323 -0.52996 -0.51755 -0.50940 -0.45538 -0.44308 -0.43497 -0.42667 -0.42122 -0.41653 -0.40825 -0.40705 -0.39483 -0.38425 -0.38159 -0.37389 -0.35436 -0.34827 -0.34575 -0.33243 -0.32545 -0.01545 0.00254 0.01783 0.02503 0.05136 0.06581 0.07027 0.09405 0.10313 0.10713 0.11796 0.12925 0.13268 0.14118 0.14377 0.15251 0.15908 0.16346 0.17149 0.17671 0.17913 0.18512 0.18857 0.20085 0.20891 0.21200 0.22574 0.23016 0.23302 0.24435 0.25200 0.25627 0.25850 0.26741 0.27729 0.28290 0.28790 0.28902 0.29596 0.30668 0.31138 0.32190 0.34345 0.34821 0.35415 0.36105 0.36662 0.37552 0.38073 0.39836 0.41984 0.45112 0.46936 0.47546 0.48114 0.48797 0.49820 0.49952 0.51435 0.53746 0.54639 0.55355 0.56483 0.57190 0.58103 0.58417 0.61099 0.61921 0.64708 0.65331 0.67052 0.75642 0.91738 0.92473 0.94303 0.95075 0.95485 0.97171 0.97981 0.98790 0.99267 0.99617 1.00938 1.01619 1.03366 1.04674 1.06548 1.06882 1.08114 1.09669 1.10805 1.15575 1.21712 1.23090 1.24682 1.25346 1.27440 1.28540 1.30074 1.31668 1.32218 1.32635 1.34493 1.35152 1.35903 1.36878 1.37758 1.39350 1.40200 1.40832 1.41238 1.43529 1.44022 1.45351 1.45838 1.46236 1.49938 1.51614 1.54243 1.55353 1.56606 1.58028 1.58918 1.59541 1.62505 1.67951 1.70832 1.72359 1.73893 1.76691 1.78265 1.80263 1.86846 1.95263 1.95749 1.99849 2.00349 2.01559 2.02820 2.05784 2.07523 2.10633 2.21195 2.24032 2.24884 2.26709 2.27833 2.29469 2.31947 2.35955 2.38838 2.41092 2.46726 2.47478 2.51695 2.56888 2.64285 2.66093 2.67436 2.68361 2.69703 2.76971 2.79067 2.84327 3.07266 3.07809 3.09751 3.10419 3.11645 3.13632 3.15043 3.17028 3.17741 3.19672 3.24356 3.25189 3.28104 3.28455 3.29462 3.30738 3.34039 3.43873 3.62040 3.65619 3.68485 3.70132 3.71986 3.76816 3.78320 3.79074 3.79745 3.81347 3.83055 3.83225 3.86260 3.87224 3.87470 3.88747 3.89545 3.90789 3.91658 3.95437 3.97197 4.07655 4.24271 4.25535 4.37982 4.64532 4.65981 4.94758 4.96094 4.96779 4.97552 5.00646 5.05238 5.32272 5.35211 5.35530 5.36919 5.40998 5.50710 5.61128 5.62160 5.63672 5.64421 5.65321 5.77475 6.29261 6.32717 6.35949 6.39274 6.42607 6.44901 6.51040 6.63621 6.68469 14.53229 49.84571 49.85851 49.87110 49.89027 49.92514 49.93997 66.82143 66.83159 66.84481 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 0.877852 -0.378823 -0.360487 -0.357121 -0.847388 0.542779 0.531319 0.281961 0.280014 0.270931 -0.654365 0.395968 -0.712127 0.290003 0.271805 0.414622 -0.615796 0.300770 -0.605216 0.306091 -0.606467 0.373674 -0.00000 1.7901 0.6636 0.8362 2.0843 -54.7855 -53.6191 -60.6996 1.8106 -0.4737 -4.9686 1.5826 2.7490 -4.3316 1.8106 -0.4737 -4.9686 89.9442 -5.0952 11.6083 -38.7601 -17.0024 -16.6427 9.4021 1.7014 -0.9876 20.1977 -1613.1167 -471.9517 -379.9814 11.7923 -121.1501 -19.1614 -73.5966 42.4391 5.6072 -350.4102 -348.6068 -138.6849 -13.0472 -18.1969 24.9549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495306 RMSD=1.994e-09 PG=C01 [X(B1F3H12O6)] 0 0.5962077464 0.4611159233 0.3700655617 0 -0.7738987379 0.7685483449 0.5174670659 0 1.3170407809 1.6333286754 0.1252485958 0 1.0736253819 -0.2403848749 1.4657445146 0 0.7583529732 -0.4312197034 -0.8489692002 0 0.4899355566 -1.4108829416 -0.7175180414 0 0.3465596142 -0.0469042024 -1.6904260853 0 1.4628913671 3.6132976949 -2.4949056189 0 -2.9876237583 -0.262384398 2.7536463396 0 0.1736437283 -1.9290213474 2.3326170354 0 -0.2163010646 0.725292021 -2.9400074544 0 0.0840944664 1.6570533655 -2.8218013627 0 0.0082105646 -2.8248081778 -0.4473540197 0 0.5867416634 -3.5702554304 -0.6330994414 0 -1.1751474873 0.7543592593 -3.0195063412 0 -0.2344622448 -2.8674503178 0.5212518681 0 -2.5589953352 -0.7374847089 2.0361493099 0 -2.0582771054 -0.0767040189 1.5298625016 0 0.7237911419 3.1160401085 -2.1326808186 0 0.9974022025 2.8177962627 -1.2483277777 0 -0.5090994218 -2.5819882861 2.1258691923 0 -1.3446429424 -2.079599277 2.2180980921 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 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:.5962,.4611,.3701;-.7739,.7685,.5175;1.317,1.6333,.1252;1.0736,-.2404,1.4657;.7584,-.4312,-.849;.4899,-1.4109,-.7175;.3466,-.0469,-1.6904;1.4629,3.6133,-2.4949;-2.9876,-.2624,2.7536;.1736,-1.929,2.3326;-.2163,.7253,-2.94;.0841,1.6571,-2.8218;.0082,-2.8248,-.4474;.5867,-3.5703,-.6331;-1.1751,.7544,-3.0195;-.2345,-2.8674,.5213;-2.559,-.7375,2.0361;-2.0583,-.0767,1.5299;.7238,3.116,-2.1327;.9974,2.8178,-1.2483;-.5091,-2.582,2.1259;-1.3446,-2.0796,2.2181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF60 gas 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 46 673.2745264153 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) -0.0210003420 0.000000 1.411890 0.000000 1.397719 2.296456 0.000000 1.385837 2.308792 2.316675 0.000000 1.519408 2.377895 2.350232 2.343867 0.000000 2.167605 2.805777 3.265208 2.545073 1.024240 0.000000 2.136828 2.606757 2.657384 3.244607 1.012582 1.681530 0.000000 4.346890 4.708526 3.287363 5.539779 4.423076 5.417392 3.910302 0.000000 4.364488 3.311178 5.388167 4.260624 5.199970 5.045934 5.559945 7.897803 0.000000 3.121366 3.386663 4.343981 2.100697 3.564798 3.109957 4.444901 7.462200 3.598410 0.000000 3.418559 3.502416 3.545626 4.691172 2.580680 3.162511 1.573071 3.370220 6.408855 5.915911 0.000000 3.446816 3.560380 3.194655 4.791920 2.950860 3.742319 2.062127 2.415540 6.648707 6.279807 0.986098 0.000000 3.436744 3.801945 4.681441 3.387373 2.540330 1.517970 3.062100 6.910700 5.078134 2.925413 4.343609 5.072558 0.000000 4.154321 4.690455 5.309022 3.966137 3.151126 2.163189 3.686412 7.472442 5.931960 3.414641 4.941501 5.689273 0.961713 0.000000 3.835738 3.559689 4.107685 5.115073 3.139308 3.572104 2.173493 3.925300 6.135807 6.137181 0.962575 1.561933 4.563633 5.244186 0.000000 3.433981 3.675798 4.777132 3.082958 2.966211 2.044723 3.631059 7.346993 4.398847 2.080443 4.988832 5.634591 0.999453 1.581404 5.151637 0.000000 3.764012 2.785875 4.929093 3.710580 4.407097 4.163187 4.775617 7.458910 0.961376 2.995825 5.691227 6.026560 4.137059 5.004512 5.449797 3.497874 0.000000 2.946298 1.840930 4.036078 3.136832 3.703772 3.650225 4.019252 6.497192 1.547840 3.009479 4.900593 5.150985 3.966337 4.886658 4.708221 3.483082 0.971430 0.000000 3.650841 3.844096 2.765615 4.933218 3.772554 4.748727 3.215915 0.961635 7.004609 6.759748 2.692810 1.735725 6.216596 6.853764 3.157525 6.615419 6.557857 5.598905 0.000000 2.886883 3.233412 1.841696 4.089556 3.282185 4.291970 2.970784 1.550309 6.433020 6.002834 2.951852 2.158072 5.784379 6.430735 3.480635 6.080373 6.006311 5.043178 0.972570 0.000000 3.683074 3.726013 5.010606 2.902394 3.883543 3.233328 4.660785 7.976332 3.452209 0.967083 6.056975 6.542232 2.635915 3.128809 6.168446 1.652789 2.759043 3.005266 7.219612 6.543120 0.000000 3.692880 3.365983 5.024979 3.129979 4.067757 3.525720 4.718959 7.905930 2.507682 1.530027 5.978848 6.434629 3.080614 3.752550 5.957562 2.175430 1.819074 2.234845 7.085363 6.440945 0.979303 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:.2844,-.4828,-.6594;.0395,-1.0719,.6001;1.4792,-.9808,-1.1867;-.7918,-.6607,-1.5142;.4673,1.0125,-.4613;-.3938,1.5463,-.3109;1.1705,1.2471,.2284;4.6192,-.5072,-.3367;-2.7333,-2.3503,1.8812;-2.8045,-.2719,-1.0554;2.3729,1.4657,1.2189;3.0484,.7985,.9527;-1.7137,2.242,-.0316;-1.9738,3.0027,-.5593;2.1847,1.3089,2.1498;-2.4302,1.5517,-.1268;-2.4992,-1.4383,1.6871;-1.5644,-1.4449,1.4231;3.8295,-.5616,.2093;3.1232,-.9132,-.3594;-3.3267,.1871,-.3832;-3.2512,-.3919,.403; 1.2089956 0.5252965 0.4860493 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= 4.12D-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 -783.554350748553 -783.591923362329 -0.037572613776 -783.592123073382 -0.000199711053 -783.592382715427 -0.000259642045 -783.592399771172 -0.000017055746 -783.592400888224 -0.000001117052 -783.592400955184 -0.000000066959 -783.592400966947 -0.000000011764 -783.592400967035 -0.000000000087 -783.592400967071 -0.000000000036 -783.592400967 10 7.810550408397e+02 -3.206199564142e+03 9.682985962624e+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. PT2331.600S Fri Sep 30 03:08:48 2022 -24.65467 -24.65301 -24.65077 -19.17614 -19.15430 -19.15090 -19.14738 -19.13826 -19.12729 -6.86692 -1.20979 -1.16817 -1.16516 -1.07651 -1.04700 -1.03723 -1.03185 -1.02723 -1.01049 -0.60400 -0.59918 -0.57140 -0.55976 -0.55899 -0.55588 -0.53983 -0.52672 -0.51324 -0.50523 -0.45393 -0.44177 -0.43243 -0.42465 -0.41974 -0.41507 -0.40677 -0.40547 -0.39323 -0.38347 -0.37957 -0.37236 -0.35383 -0.34762 -0.34528 -0.33142 -0.32507 -0.01537 0.00259 0.01702 0.02467 0.05070 0.06515 0.06898 0.09318 0.10158 0.10497 0.11598 0.12624 0.13044 0.13974 0.14284 0.15117 0.15684 0.16312 0.16788 0.17400 0.17655 0.18173 0.18554 0.19690 0.20336 0.20896 0.21929 0.22240 0.22892 0.23775 0.24175 0.24847 0.25399 0.26125 0.27155 0.27313 0.27954 0.28348 0.28729 0.29799 0.29848 0.31349 0.32661 0.33002 0.34465 0.34595 0.36186 0.36510 0.37483 0.38450 0.38822 0.41676 0.42538 0.44163 0.45095 0.45374 0.46299 0.47032 0.48165 0.48586 0.50158 0.50952 0.51831 0.52334 0.53218 0.53886 0.56211 0.56340 0.56764 0.58417 0.59199 0.61613 0.63058 0.63500 0.64566 0.64717 0.67309 0.68147 0.68910 0.69926 0.71927 0.73080 0.73710 0.74954 0.77294 0.77695 0.79270 0.79844 0.80398 0.81794 0.82895 0.83285 0.84791 0.85599 0.86666 0.87411 0.88986 0.89782 0.91776 0.93367 0.93518 0.93913 0.94441 0.96489 0.98547 0.99425 1.00131 1.00873 1.02617 1.03306 1.03703 1.04497 1.05038 1.06415 1.07554 1.08224 1.09314 1.10024 1.10863 1.12317 1.12702 1.13236 1.15464 1.15889 1.16076 1.17198 1.17410 1.19190 1.20807 1.21473 1.22314 1.23059 1.24097 1.25758 1.26677 1.27616 1.28838 1.29980 1.30646 1.31523 1.33218 1.33600 1.34684 1.37191 1.37463 1.37858 1.39873 1.40331 1.40722 1.42178 1.43137 1.43885 1.45691 1.46831 1.47845 1.49329 1.49972 1.52266 1.53505 1.55493 1.56075 1.56742 1.57373 1.59350 1.60269 1.60962 1.62907 1.64129 1.64824 1.68034 1.68812 1.70465 1.72306 1.73358 1.74891 1.77316 1.78217 1.79281 1.81031 1.82632 1.84518 1.91023 1.92211 1.93736 1.97479 2.00429 2.01891 2.08739 2.10990 2.13738 2.15514 2.18794 2.20789 2.25301 2.26480 2.31407 2.34045 2.34270 2.39063 2.50289 2.58622 2.62096 2.63370 2.66663 2.70648 2.72698 2.73305 2.74486 2.75834 2.77494 2.79079 2.80294 2.81765 2.83623 2.88572 2.91170 2.97332 3.02309 3.08249 3.12458 3.13787 3.14221 3.15676 3.18763 3.21866 3.24427 3.26189 3.30542 3.30853 3.31927 3.34032 3.35124 3.36031 3.36483 3.37761 3.39083 3.41081 3.42102 3.43147 3.43781 3.45838 3.46034 3.47710 3.49099 3.50216 3.51163 3.57228 3.61390 3.63492 3.67082 3.72572 3.73486 3.74206 3.80037 3.80535 3.85223 3.96046 3.98349 3.99476 4.01090 4.04427 4.08245 4.10786 4.11803 4.15105 4.18079 4.19327 4.22949 4.24316 4.27578 4.29554 4.31160 4.32568 4.33342 4.41343 4.60578 4.61381 4.62048 4.62330 4.63460 4.65729 4.67187 4.69377 4.70193 4.71142 4.72897 4.74153 4.74993 4.76446 4.78877 4.80657 4.82192 4.83102 4.85445 4.86077 4.90026 4.91473 4.95003 4.95567 4.98028 5.02318 5.04211 5.04445 5.06639 5.08074 5.08853 5.09607 5.11103 5.12187 5.13207 5.13894 5.14711 5.16280 5.18354 5.19545 5.21862 5.23413 5.25492 5.27241 5.27625 5.28493 5.28801 5.33140 5.34523 5.36826 5.38587 5.39699 5.41624 5.43139 5.44816 5.45917 5.46832 5.48111 5.50378 5.51845 5.53677 5.56442 5.57307 5.57579 5.59083 5.59904 5.62574 5.64668 5.67483 5.70531 5.72622 5.75018 5.75480 5.77076 5.77970 5.79434 5.82200 5.87364 5.92550 6.08590 6.42781 6.45257 6.48487 6.53258 6.56087 6.58935 6.64076 6.64464 6.64801 6.64917 6.67427 6.71296 6.73428 6.76318 6.76810 6.79297 6.86509 6.89915 6.91359 6.91901 6.94676 6.95453 6.98370 6.98462 7.00951 7.01134 7.02392 7.04541 7.05235 7.07381 7.10989 7.14018 7.18897 7.23747 7.33868 7.35787 7.44095 7.44764 7.47913 7.64401 8.03578 8.04484 14.33990 14.34700 14.36598 14.37927 14.38203 14.39001 14.39140 14.41025 14.41208 14.42272 14.42978 14.43479 14.44227 14.44927 14.45225 14.46746 14.47984 14.58876 14.64848 14.65317 14.66034 14.66333 14.68108 14.78985 14.93352 15.01563 15.02916 15.05700 15.07261 15.08556 16.00791 19.32832 19.34412 19.35951 19.36808 19.37853 19.39230 19.41512 19.42999 19.45167 19.47635 19.52250 19.58041 19.59068 19.63278 19.64393 49.97581 49.99776 50.00457 50.01327 50.04208 50.09122 66.98874 67.06780 67.07685 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 1.145105 -0.409241 -0.438160 -0.372912 -1.089399 0.611120 0.600351 0.238496 0.239790 0.282453 -0.672629 0.433363 -0.735526 0.241408 0.230332 0.477402 -0.630737 0.367997 -0.618862 0.365661 -0.639553 0.373542 -0.00000 1.7145 0.8223 0.9181 2.1116 -53.9075 -53.3844 -60.1874 1.6553 -0.4321 -4.6965 1.9189 2.4420 -4.3609 1.6553 -0.4321 -4.6965 85.7612 -3.8021 11.3075 -37.0771 -15.8118 -14.6801 8.6549 1.6940 -0.7938 19.4894 -1593.1016 -471.1451 -378.1019 10.0593 -116.0348 -17.9354 -70.3763 40.2329 6.0617 -349.9009 -345.5046 -138.6354 -14.4741 -17.2038 24.1467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592401 RMSD=2.247e-09 Dipole=-0.0924782,0.2824445,-0.7757742 Quadrupole=-1.0841281,0.6331277,0.4510004,-1.951432,-4.1118109,-0.3560928 PG=C01 [X(B1F3H12O6)] 0 0.5962077464 0.4611159233 0.3700655617 0 -0.7738987379 0.7685483449 0.5174670659 0 1.3170407809 1.6333286754 0.1252485958 0 1.0736253819 -0.2403848749 1.4657445146 0 0.7583529732 -0.4312197034 -0.8489692002 0 0.4899355566 -1.4108829416 -0.7175180414 0 0.3465596142 -0.0469042024 -1.6904260853 0 1.4628913671 3.6132976949 -2.4949056189 0 -2.9876237583 -0.262384398 2.7536463396 0 0.1736437283 -1.9290213474 2.3326170354 0 -0.2163010646 0.725292021 -2.9400074544 0 0.0840944664 1.6570533655 -2.8218013627 0 0.0082105646 -2.8248081778 -0.4473540197 0 0.5867416634 -3.5702554304 -0.6330994414 0 -1.1751474873 0.7543592593 -3.0195063412 0 -0.2344622448 -2.8674503178 0.5212518681 0 -2.5589953352 -0.7374847089 2.0361493099 0 -2.0582771054 -0.0767040189 1.5298625016 0 0.7237911419 3.1160401085 -2.1326808186 0 0.9974022025 2.8177962627 -1.2483277777 0 -0.5090994218 -2.5819882861 2.1258691923 0 -1.3446429424 -2.079599277 2.2180980921