Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 6Agua-BF3 CONF7 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6206,.432,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4503;-.9867,.73,2.7467;-.5149,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3114;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212316/Gau-25127.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212316/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 20 22 1.3934 1.3905 1.3883 1.505 1.0367 1.0396 1.4769 1.471 0.9634 0.9879 1.7087 0.9642 0.9641 0.9932 0.9884 0.9646 1.7006 1.6849 0.9633 1.7862 0.9797 0.9642 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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 14 14 18 8 8 15 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 20 18 20 20 15 20 20 10 22 22 110.23 110.4446 108.2015 110.1591 110.0483 107.7011 116.4567 115.0511 106.7515 108.0948 103.6543 105.4063 102.4046 107.6229 105.2697 100.3094 106.0201 105.7849 115.3198 110.1232 117.2599 102.5512 104.2013 103.7583 104.756 103.27 103.8509 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|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 17 13 11 17 5 5 17 13 11 17 6 7 9 14 15 20 6 7 9 14 15 20 13 11 21 17 19 19 13 11 21 17 19 19 8 3 1 1 1 1 8 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9738 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 179.64 172.997 169.2924 174.4374 173.8045 176.1739 184.741 181.209 177.8517 182.7058 179.4227 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 14 14 18 18 14 14 18 18 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 20 9 18 20 8 15 8 15 8 15 10 22 10 22 10 22 26.3038 152.3162 -94.1919 31.8205 145.7048 -88.2829 45.5804 -65.8614 174.8954 63.4537 68.9974 -41.9411 -59.9945 -170.933 68.1025 -39.3891 -44.4613 -151.9529 -72.7506 173.3209 36.8516 37.5862 -76.3423 147.1884 0.277 105.8581 -106.2158 -0.6347 118.8134 -135.6056 124.8423 17.2841 -114.9233 137.5185 11.9424 -95.6158 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|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 456 302 682.7910268628 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= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 42 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00090 0.00261 0.00268 0.00333 0.00497 0.00856 0.00991 0.01175 0.01514 0.01609 0.01707 0.02202 0.02479 0.02888 0.03122 0.03512 0.03913 0.04393 0.04694 0.04841 0.05098 0.05184 0.05992 0.06336 0.06821 0.06998 0.07356 0.07925 0.08143 0.08882 0.09889 0.09908 0.10792 0.11620 0.11928 0.13212 0.13922 0.14151 0.16974 0.23398 0.24902 0.26093 0.32049 0.39032 0.40761 0.44385 0.46109 0.47012 0.47783 0.48800 0.50483 0.50763 0.54442 0.54573 0.54715 0.54802 0.55013 0.55645 0.64276 -6.39975232e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 A39 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.67070 2.64734 2.63796 2.84098 1.93969 1.94229 2.89047 2.88512 1.82451 1.86547 3.31457 1.82500 1.82539 1.87234 1.86535 1.82559 3.30198 3.27169 1.82458 3.38600 1.85690 1.83608 1.91980 1.93102 1.86893 1.92714 1.92250 1.89344 1.99790 1.98806 1.86069 1.92835 1.78530 1.84681 1.79252 1.93022 1.84475 1.73617 1.85461 2.02137 2.03362 1.79154 2.01340 1.87059 1.83159 1.88708 1.93420 1.76833 1.82846 3.07408 3.12522 3.00294 2.94585 3.06429 3.14474 3.07992 3.26190 3.25755 3.07956 3.22665 3.07656 0.53846 2.68598 -1.54884 0.59869 2.62312 -1.51254 0.82980 -1.12522 3.01203 1.05702 0.97487 -0.99327 -1.21665 3.09840 1.52168 -0.43327 -0.49081 -2.44575 -1.23793 3.04705 0.82333 0.74954 -1.24866 2.81079 -0.41417 1.58613 -2.28201 -0.28170 1.78463 -2.49825 2.58574 0.66707 -1.60364 2.76088 0.74020 -1.17846 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -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 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00000 -0.00001 0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00014 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00004 0.00001 0.00005 0.00005 -0.00007 -0.00002 -0.00001 -0.00007 0.00001 -0.00005 -0.00002 0.00010 -0.00001 -0.00010 0.00007 -0.00004 -0.00002 0.00002 0.00023 0.00013 0.00001 0.00003 -0.00003 0.00002 -0.00000 0.00001 0.00012 0.00010 0.00015 0.00001 -0.00003 0.00009 0.00005 0.00019 0.00029 0.00017 0.00027 0.00019 0.00029 0.00005 0.00009 0.00009 0.00014 -0.00011 -0.00007 -0.00019 -0.00015 -0.00005 -0.00002 -0.00008 -0.00005 -0.00011 -0.00005 -0.00004 -0.00018 -0.00013 -0.00012 -0.00007 -0.00009 -0.00002 -0.00003 0.00003 0.00001 0.00048 0.00031 0.00043 0.00027 0.00060 0.00043 -0.00003 0.00005 0.00005 -0.00003 0.00000 0.00003 -0.00000 -0.00008 0.00000 -0.00005 0.00051 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00049 0.00022 0.00001 0.00036 -0.00001 -0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00003 -0.00001 0.00013 0.00002 -0.00000 0.00006 0.00002 0.00003 -0.00008 -0.00025 0.00002 0.00042 0.00005 -0.00016 -0.00015 -0.00016 0.00003 0.00024 -0.00001 -0.00000 0.00035 -0.00011 0.00002 0.00023 -0.00018 -0.00023 0.00009 -0.00016 -0.00009 0.00004 0.00013 0.00039 -0.00013 -0.00030 0.00022 0.00049 0.00060 0.00047 0.00058 0.00053 0.00065 -0.00055 -0.00057 -0.00045 -0.00046 -0.00023 -0.00012 -0.00042 -0.00031 0.00017 0.00012 0.00017 0.00011 0.00028 -0.00004 0.00019 0.00001 -0.00032 -0.00009 0.00001 0.00023 -0.00032 -0.00010 -0.00008 0.00014 -0.00017 -0.00023 -0.00023 -0.00029 -0.00005 -0.00011 -0.00005 0.00006 0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00064 -0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00048 0.00036 0.00001 0.00043 -0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00016 0.00003 0.00004 0.00011 -0.00005 0.00001 -0.00009 -0.00032 0.00003 0.00037 0.00003 -0.00006 -0.00016 -0.00026 0.00010 0.00020 -0.00003 0.00001 0.00058 0.00002 0.00003 0.00027 -0.00020 -0.00021 0.00009 -0.00015 0.00003 0.00014 0.00027 0.00041 -0.00016 -0.00021 0.00027 0.00068 0.00089 0.00064 0.00085 0.00072 0.00094 -0.00050 -0.00047 -0.00035 -0.00033 -0.00033 -0.00019 -0.00060 -0.00046 0.00012 0.00010 0.00009 0.00006 0.00018 -0.00009 0.00015 -0.00018 -0.00045 -0.00020 -0.00006 0.00015 -0.00034 -0.00013 -0.00005 0.00015 0.00031 0.00008 0.00021 -0.00002 0.00055 0.00033 2.67065 2.64739 2.63801 2.84095 1.93969 1.94230 2.89049 2.88510 1.82452 1.86541 3.31521 1.82500 1.82540 1.87231 1.86539 1.82559 3.30151 3.27204 1.82459 3.38643 1.85689 1.83605 1.91981 1.93106 1.86895 1.92707 1.92255 1.89341 1.99806 1.98808 1.86073 1.92846 1.78525 1.84682 1.79243 1.92990 1.84478 1.73654 1.85464 2.02131 2.03346 1.79128 2.01350 1.87079 1.83156 1.88709 1.93478 1.76835 1.82849 3.07435 3.12502 3.00273 2.94594 3.06414 3.14478 3.08006 3.26218 3.25796 3.07940 3.22644 3.07683 0.53914 2.68688 -1.54820 0.59954 2.62384 -1.51160 0.82930 -1.12569 3.01168 1.05669 0.97453 -0.99347 -1.21725 3.09794 1.52180 -0.43317 -0.49072 -2.44569 -1.23775 3.04696 0.82348 0.74936 -1.24911 2.81059 -0.41423 1.58628 -2.28235 -0.28184 1.78458 -2.49810 2.58605 0.66715 -1.60343 2.76086 0.74076 -1.17813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001642 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.055639e-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 R22 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 20 22 1.4133 1.4009 1.3959 1.5034 1.0264 1.0278 1.5296 1.5267 0.9655 0.9872 1.754 0.9657 0.966 0.9908 0.9871 0.9661 1.7473 1.7313 0.9655 1.7918 0.9826 0.9716 -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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 14 14 18 8 8 15 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 20 18 20 20 15 20 20 10 22 22 109.9964 110.6391 107.082 110.4172 110.1514 108.4864 114.4711 113.9074 106.6096 110.4864 102.2903 105.8145 102.7037 110.5937 105.6964 99.4754 106.2614 115.816 116.5177 102.6478 115.3594 107.1768 104.9424 108.1218 110.8215 101.3176 104.763 -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|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 17 13 11 17 5 5 17 13 11 6 7 9 14 15 20 6 7 9 14 15 13 11 21 17 19 19 13 11 21 17 19 8 3 1 1 1 1 8 3 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1318 -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 = 0.0 179.062 172.0558 168.7847 175.5707 180.1804 176.4664 186.8932 186.644 176.4458 184.8733 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 14 14 18 18 14 14 18 18 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 20 9 18 20 8 15 8 15 8 15 10 22 10 22 10 30.8514 153.8956 -88.7417 34.3025 150.2938 -86.662 47.544 -64.4701 172.5768 60.5627 55.8557 -56.9104 -69.7087 177.5253 87.1856 -24.8243 -28.1212 -140.1311 -70.9281 174.5832 47.1731 42.9454 -71.5432 161.0467 -23.7303 90.8788 -130.7495 -16.1403 102.2519 -143.139 148.1518 38.2203 -91.8816 158.1869 42.4106 -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|-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) -0.0220831023 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6206,.4321,.0309;1.8471,-.3789,1.1411;.7317,1.4515,.3533;2.8157,.9674,-.4305;1.0483,-.4234,-1.0672;.5311,-1.2713,-.7701;.4383,.0782,-1.7433;-2.0921,1.9183,-.3504;-1.8933,-.7485,1.4502;-.9867,.73,2.7467;-.5148,.7412,-2.6465;-.1379,1.5886,-2.9099;-.2957,-2.445,-.4236;-1.1038,-2.0285,-.0356;-1.2808,.9656,-2.0553;.1342,-2.8984,.3113;-2.3253,-1.0369,.6099;-3.1327,-1.4938,.8692;-2.4938,1.2552,-.9224;-2.5027,.4412,-.3773;-.9678,-.2331,2.7909;-.0654,-.4581,2.5366; 0.000000 1.393405 0.000000 1.390525 2.283662 0.000000 1.388343 2.284849 2.278527 0.000000 1.505006 2.348768 2.373487 2.337338 0.000000 2.174871 2.486179 2.952295 3.216582 1.036709 0.000000 2.161221 3.242478 2.523533 2.857617 1.039622 1.666391 0.000000 4.017346 4.797861 2.947394 4.999695 3.982429 4.151018 3.424842 0.000000 3.969403 3.771317 3.596373 5.353107 3.885386 3.328760 4.039646 3.223979 0.000000 3.776613 3.440628 3.033418 4.960729 4.474075 4.321636 4.755628 3.496626 2.165355 0.000000 3.438621 4.602123 3.325252 4.006743 2.508794 2.943668 1.471023 3.024095 4.571941 5.413802 0.000000 3.616404 4.921625 3.379938 3.906006 2.975061 3.633957 1.993610 3.237114 5.249280 5.784068 0.964141 0.000000 3.486618 3.362888 4.103929 4.617930 2.511499 1.476907 2.940574 4.719247 2.990258 4.539713 3.891218 4.741007 0.000000 3.671656 3.579624 3.953551 4.949048 2.876085 1.945617 3.119639 4.080824 2.114109 3.919734 3.851574 4.719947 0.988430 0.000000 3.613175 4.669954 3.176124 4.406902 2.886230 3.152499 1.959635 2.114850 3.949957 4.816775 0.993211 1.557187 3.907055 3.615894 0.000000 3.657842 3.157604 4.390914 4.762841 2.976810 1.993557 3.629567 5.347401 3.166936 4.511346 4.734613 5.530238 0.964583 1.552291 4.746897 0.000000 4.250132 4.257267 3.950084 5.615077 3.817116 3.180918 3.797194 3.116053 0.987905 3.078905 4.128377 4.905853 2.677745 1.700636 3.493446 3.098926 0.000000 5.196736 5.110337 4.886152 6.567322 4.730375 4.019967 4.695613 3.769997 1.558561 3.615995 4.920245 5.722976 3.259577 2.285011 4.246297 3.599527 0.963279 0.000000 4.302938 5.076639 3.474198 5.339986 3.922442 3.944183 3.264499 0.963441 3.163085 4.001215 2.674508 3.100325 4.332717 3.674408 1.684889 5.067616 2.762256 3.342932 0.000000 4.143550 4.679673 3.466427 5.344629 3.719341 3.505845 3.263089 1.533376 2.264223 3.484414 3.031666 3.650145 3.633650 2.858859 2.141008 4.310463 1.786250 2.386380 0.979736 0.000000 3.841895 3.265981 3.415802 5.112034 4.357264 4.000637 4.757446 3.969967 1.708707 0.964250 5.542528 6.042100 3.959480 3.351329 5.002048 3.803465 2.691806 3.157396 4.281651 3.584437 0.000000 3.148593 2.368792 3.008067 4.374464 3.772073 3.457003 4.342668 4.253215 2.146079 1.518077 5.338950 5.818829 3.572584 3.187553 4.958759 3.308502 3.025595 3.641562 4.560405 3.903835 0.964179 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:-1.6391,-.2999,-.1846;-1.4883,-1.6486,.1312;-.9641,-.0038,-1.3638;-2.9839,.0215,-.3095;-1.0774,.5142,.9497;-.3392,.063,1.5209;-.718,1.4524,.6825;1.5232,1.4812,-1.9071;2.2364,-1.1581,-.1984;1.2453,-2.0044,-1.9276;-.1035,2.7365,.3118;-.7013,3.1911,-.2927;.7782,-.4767,2.3218;1.5233,-.4787,1.6723;.6786,2.4715,-.2402;.5904,-1.4066,2.4958;2.5773,-.403,.3398;3.4989,-.6077,.5313;1.9646,1.851,-1.1347;2.2483,1.0663,-.6213;1.4532,-2.3996,-1.073;.5962,-2.4707,-.637; 0.8920862 0.7023394 0.5720812 -24.64659 -24.64286 -24.64156 -19.15179 -19.14127 -19.13737 -19.13579 -19.13483 -19.12831 -6.85930 -1.20580 -1.16051 -1.15787 -1.05703 -1.03749 -1.03056 -1.02571 -1.01261 -1.00887 -0.58734 -0.57148 -0.54996 -0.54394 -0.54248 -0.54064 -0.53526 -0.53083 -0.50754 -0.49818 -0.44165 -0.43706 -0.42419 -0.42082 -0.41381 -0.40874 -0.40325 -0.39653 -0.38595 -0.38425 -0.37063 -0.36217 -0.33781 -0.33662 -0.33446 -0.33186 -0.32590 -0.00727 0.02109 0.02539 0.02968 0.06357 0.07609 0.07974 0.08869 0.10890 0.11795 0.13309 0.13663 0.13989 0.14950 0.15081 0.15951 0.16437 0.17615 0.18081 0.18670 0.19100 0.20474 0.21177 0.21479 0.22033 0.23057 0.23729 0.24221 0.24945 0.25703 0.26565 0.27139 0.27447 0.27776 0.28639 0.28890 0.29462 0.30228 0.30416 0.30604 0.31293 0.32828 0.33230 0.34216 0.36039 0.37635 0.38097 0.39271 0.39614 0.41632 0.42658 0.45292 0.46830 0.48990 0.49672 0.50931 0.51734 0.53650 0.54122 0.55052 0.55506 0.55964 0.57137 0.58533 0.59516 0.59987 0.64261 0.64757 0.65386 0.67036 0.71692 0.75508 0.92701 0.93586 0.95023 0.96289 0.96430 0.97620 0.99291 1.00201 1.01377 1.03095 1.03558 1.04313 1.06094 1.07764 1.08437 1.10167 1.12415 1.12671 1.14888 1.17024 1.22732 1.24732 1.25606 1.27063 1.28262 1.30711 1.30865 1.33085 1.33286 1.34824 1.35486 1.36823 1.37891 1.38875 1.39688 1.40875 1.41779 1.42138 1.43703 1.44979 1.45540 1.47175 1.48213 1.50799 1.51987 1.56483 1.57648 1.58341 1.61164 1.62302 1.63434 1.65364 1.66371 1.67833 1.68800 1.70880 1.72944 1.73879 1.81454 1.83952 1.87263 1.97462 1.99845 2.00325 2.00829 2.01981 2.02895 2.04432 2.06715 2.13041 2.14951 2.27181 2.29451 2.30609 2.33297 2.35560 2.38224 2.39916 2.43171 2.45858 2.61339 2.62963 2.64433 2.64777 2.68692 2.68993 2.71541 2.77473 2.79047 2.83428 2.84964 2.88587 3.07245 3.08671 3.09548 3.10390 3.12002 3.14447 3.14903 3.16212 3.17794 3.18358 3.23563 3.29043 3.30344 3.30888 3.31165 3.33780 3.34480 3.46693 3.57721 3.66898 3.67472 3.70993 3.74165 3.77576 3.80110 3.80417 3.80923 3.82678 3.83287 3.84516 3.87624 3.87875 3.89879 3.91424 3.91951 3.94120 3.95328 3.97338 3.98549 4.10828 4.26382 4.27328 4.39077 4.64989 4.65635 4.98182 4.99681 5.00880 5.02590 5.05815 5.10134 5.35280 5.38508 5.39952 5.41403 5.47157 5.59234 5.60254 5.65633 5.66452 5.67175 5.68319 5.81538 6.30871 6.31948 6.33075 6.39668 6.41341 6.42642 6.43896 6.58848 6.59749 14.57820 49.87160 49.89159 49.90747 49.93367 49.94922 49.96963 66.82590 66.84277 66.85216 1-A. 7.5627 -1.4999 -1.0238 7.7777 -69.4593 -62.4763 -58.8567 -11.4148 0.0090 -7.9261 -5.8619 1.1211 4.7407 -11.4148 0.0090 -7.9261 81.9995 8.8322 -26.5445 -27.8194 -12.0558 15.0332 6.5863 -19.5854 -3.1534 0.5119 -1083.7250 -893.6837 -479.9252 -70.2862 48.4861 -46.8187 -74.8786 -33.9152 -27.5438 -376.3228 -271.3077 -199.2213 2.4832 41.7548 -12.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; 0.000000 1.413276 0.000000 1.400911 2.305207 0.000000 1.395946 2.310151 2.296878 0.000000 1.503379 2.346424 2.381976 2.353653 0.000000 2.142934 2.454331 2.891760 3.224390 1.026441 0.000000 2.137515 3.231121 2.518536 2.841192 1.027816 1.647156 0.000000 4.282139 5.083370 3.177449 5.242039 4.251846 4.348572 3.679589 0.000000 3.791102 3.487055 3.358602 5.164668 3.910279 3.361881 4.160402 3.525869 0.000000 3.881786 3.275096 3.303368 4.953393 4.767091 4.570609 5.208591 4.523729 2.283290 0.000000 3.458122 4.635991 3.334394 4.034336 2.550500 2.956773 1.526739 3.155670 4.790449 6.044501 0.000000 3.690115 5.009772 3.452881 3.983958 3.056247 3.676700 2.072748 3.365513 5.442327 6.433486 0.965954 0.000000 3.486471 3.344181 4.026177 4.674534 2.553482 1.529571 2.966966 4.814117 3.023803 4.723821 3.908758 4.783921 0.000000 3.600625 3.452678 3.802111 4.924814 2.920057 1.994494 3.199481 4.180819 2.143734 4.094240 3.955044 4.822925 0.987099 0.000000 3.591299 4.663659 3.136830 4.391439 2.893958 3.120044 1.989123 2.217401 4.170458 5.508957 0.990799 1.560896 3.857057 3.654799 0.000000 3.764195 3.258272 4.451194 4.901990 3.058734 2.076623 3.687451 5.581181 3.250780 4.698150 4.787543 5.622223 0.966062 1.556796 4.760413 0.000000 4.092092 4.019743 3.676219 5.477231 3.868778 3.239995 3.934328 3.195629 0.987164 3.238302 4.338337 5.077545 2.721184 1.747335 3.667798 3.169811 0.000000 5.045697 4.879591 4.605168 6.434451 4.792285 4.094960 4.836826 3.743684 1.562218 3.689879 5.126214 5.886062 3.319965 2.343482 4.405068 3.673541 0.965526 0.000000 4.279712 5.045493 3.424843 5.334092 3.930077 3.875362 3.311587 0.965491 3.337713 4.783064 2.718064 3.168914 4.170367 3.563089 1.731301 5.006031 2.773122 3.303778 0.000000 3.997901 4.513255 3.242145 5.216744 3.689769 3.432694 3.303796 1.544988 2.392820 4.064018 3.131253 3.735330 3.502034 2.763106 2.240817 4.260188 1.791795 2.371644 0.982631 0.000000 3.630792 2.852365 3.336298 4.821734 4.305265 3.943907 4.837247 4.632077 1.753997 0.965750 5.782915 6.289763 3.913505 3.321859 5.306371 3.798586 2.731134 3.204874 4.696696 3.871318 0.000000 2.782286 1.888533 2.745683 3.926486 3.568686 3.315818 4.216446 4.669056 2.165507 1.534572 5.329350 5.799730 3.562131 3.178366 4.999013 3.432975 3.022996 3.695278 4.710459 3.961834 0.971609 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:-1.5712,-.2259,-.1606;-1.41,-1.5751,.228;-.8381,.0276,-1.3271;-2.9207,.071,-.3594;-1.0576,.6233,.9687;-.2952,.1975,1.5081;-.7273,1.5512,.6752;1.7865,1.6839,-2.0085;2.0294,-1.4017,-.3197;.8987,-2.7459,-1.7784;-.0743,2.8642,.2503;-.6426,3.3393,-.3697;.9178,-.3263,2.2787;1.5799,-.4799,1.5628;.7021,2.5517,-.2801;.732,-1.1969,2.6539;2.4939,-.6282,.081;3.4203,-.8854,.1698;2.0558,1.8446,-1.0954;2.2089,.9514,-.7155;.9846,-2.7199,-.8168;.1207,-2.4085,-.4994; 0.8513164 0.7545052 0.5678871 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= 1.91D-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 2.97539853e+00 -5.90106896e-01 -4.02812509e-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 -0.002633249 -0.005330322 -0.005347605 -0.000516302 -0.006668114 0.007364237 -0.006878969 0.007253063 0.001640012 0.008750818 0.004758853 -0.003236589 -0.000975885 -0.001472949 -0.001075212 0.002173242 0.003597836 -0.000266294 0.002615084 -0.001132907 0.003072305 0.000424001 0.002526211 0.001244030 0.000020913 0.000281454 0.000846680 -0.000518346 0.002670470 0.000583421 -0.001229370 -0.000161976 -0.002453421 0.000694796 0.001883288 -0.001409225 -0.000115634 -0.002554182 -0.000593026 -0.001324195 0.000600480 0.000379009 -0.000297335 0.000049656 0.000043227 0.000728325 -0.001668703 0.001171983 -0.000240400 0.000411994 -0.001498842 -0.002301612 -0.001066337 0.000251598 -0.001295853 0.000669623 -0.001696126 -0.000095101 -0.002854593 0.001641648 -0.001574875 -0.000440911 0.001056789 0.004589946 -0.001351934 -0.001718597 0.008750818 0.002789087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.591111885230 -783.591113760151 -0.000001874922 -783.591113757364 0.000000002787 -783.591113782919 -0.000000025555 -783.591113783168 -0.000000000249 -783.591113783218 -0.000000000050 -783.591113783 6 7.810623221064e+02 -3.225502316817e+03 9.776478558009e+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) PT20415.400S Fri Sep 30 02:27:19 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 1.002828 -0.466913 -0.415871 -0.415896 -0.943458 0.573409 0.573164 0.296580 0.457682 0.302968 -0.757521 0.327197 -0.745882 0.446131 0.436865 0.327764 -0.788041 0.346108 -0.667167 0.396094 -0.599870 0.313827 -0.00000 -24.65633 -24.64720 -24.64696 -19.16528 -19.13745 -19.13570 -19.13505 -19.13485 -19.12695 -6.87034 -1.20852 -1.16624 -1.16075 -1.06604 -1.03290 -1.02692 -1.02170 -1.01340 -1.00693 -0.59420 -0.58008 -0.54966 -0.54538 -0.54151 -0.53802 -0.53388 -0.53322 -0.50932 -0.50096 -0.44362 -0.43490 -0.42725 -0.42368 -0.41440 -0.40905 -0.40038 -0.39974 -0.39148 -0.38336 -0.37669 -0.36854 -0.33985 -0.33611 -0.33266 -0.33183 -0.32470 -0.00586 0.02130 0.02548 0.02979 0.06484 0.07365 0.08041 0.09175 0.11065 0.11672 0.13628 0.13953 0.14475 0.14726 0.14946 0.15891 0.16442 0.17499 0.17785 0.18554 0.19536 0.20245 0.20830 0.21553 0.22005 0.22931 0.23355 0.23786 0.24112 0.25445 0.25960 0.26983 0.26999 0.27845 0.28492 0.28556 0.29119 0.29600 0.30461 0.30961 0.31508 0.31967 0.33129 0.33648 0.35648 0.36074 0.37725 0.38553 0.40000 0.41630 0.42218 0.45061 0.46329 0.48778 0.49846 0.50887 0.51246 0.52967 0.54250 0.55423 0.56210 0.56723 0.57589 0.59007 0.59808 0.60675 0.61932 0.65148 0.65654 0.66830 0.70786 0.75956 0.92427 0.93350 0.94802 0.96766 0.97706 0.98595 0.99447 1.01661 1.02500 1.03202 1.03838 1.04707 1.06070 1.08283 1.08968 1.11104 1.12055 1.12245 1.14794 1.15946 1.23370 1.24436 1.25680 1.26170 1.28126 1.30997 1.31537 1.32279 1.32718 1.33801 1.35106 1.35879 1.36726 1.37780 1.39253 1.40043 1.41183 1.41509 1.42565 1.44429 1.45157 1.46142 1.48177 1.49445 1.50334 1.54739 1.56506 1.58024 1.59741 1.61038 1.61754 1.64199 1.65118 1.67115 1.67573 1.70730 1.71465 1.75984 1.79443 1.82716 1.85735 1.97916 1.99524 2.00308 2.01933 2.02481 2.03758 2.04170 2.06872 2.12265 2.21284 2.25281 2.27013 2.30230 2.31614 2.34638 2.36731 2.38788 2.41316 2.43472 2.59626 2.61041 2.63068 2.63669 2.65202 2.70318 2.71592 2.75271 2.76200 2.80190 2.81889 2.87105 3.07069 3.09326 3.10214 3.11376 3.12182 3.13642 3.14774 3.15105 3.15425 3.17977 3.22773 3.28057 3.29137 3.30931 3.31501 3.32269 3.33360 3.44545 3.59982 3.68388 3.69067 3.70955 3.72904 3.77200 3.79068 3.79657 3.80715 3.81723 3.82457 3.83820 3.86351 3.88270 3.89874 3.90694 3.92308 3.93246 3.93729 3.96455 3.96801 4.08786 4.24043 4.25221 4.37024 4.63977 4.64768 4.97686 4.99658 5.01332 5.01682 5.04870 5.09401 5.35124 5.38431 5.39644 5.40002 5.46834 5.54350 5.62634 5.64591 5.65808 5.66541 5.68347 5.75515 6.30454 6.32007 6.34407 6.39287 6.41664 6.43813 6.47400 6.57837 6.62290 14.54928 49.86534 49.89145 49.89831 49.92508 49.93287 49.95755 66.82163 66.83641 66.84652 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 0.947742 -0.442834 -0.398747 -0.401280 -0.876110 0.563599 0.563585 0.296959 0.441954 0.312536 -0.754582 0.329446 -0.732517 0.430255 0.439185 0.324353 -0.773477 0.341423 -0.688947 0.404556 -0.655248 0.328151 -0.00000 2.61654196e+00 -5.74336962e-01 -6.97379749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6506 -1.4598 -1.7726 7.0359 -67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752 -6.6601 0.2039 6.4562 -12.3154 -3.2003 -6.4752 74.3350 16.7353 -21.0786 -22.5160 -22.2160 3.7874 9.7404 -23.3678 -24.7346 0.0153 -1016.1224 -999.8782 -406.9113 -96.3700 12.1565 -57.8571 -46.0179 -39.6435 -37.6287 -354.7198 -249.4605 -171.6367 5.0948 14.0271 -12.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5911138 6.821E-9 1.507E-5 -6.1754661,7.0679219,-0.8924557,-2.5071938,-8.2538326,-4.1961887 C01 [X(B1F3H12O6)] -2.5670937 -0.2026256 1.0156112 0.000017798 -0.000044672 0.000061003 -0.000011203 0.000021661 -0.000033623 -0.000017077 0.000014488 0.000010140 0.000007802 0.000017018 -0.000004082 -0.000006659 -0.000008246 0.000001230 0.000013842 0.000000782 -0.000007207 0.000006909 0.000004127 -0.000000641 -0.000003421 0.000001523 0.000009366 -0.000003295 -0.000006655 -0.000023833 0.000000894 -0.000015761 0.000009785 0.000003871 0.000004489 0.000006001 -0.000000968 0.000017035 0.000004025 -0.000025923 0.000012409 -0.000000400 -0.000007707 -0.000004996 -0.000010217 0.000008115 0.000003364 -0.000004988 0.000020049 0.000010532 -0.000012788 0.000006991 -0.000022745 0.000020567 -0.000000282 -0.000015550 -0.000015360 -0.000004623 0.000000989 0.000007144 0.000002930 0.000014942 -0.000018116 0.000004363 0.000009149 -0.000003596 -0.000012407 -0.000013884 0.000005590 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 6Agua-BF3 CONF7 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; Optimization 6Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF7/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 R22 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 20 22 1.4133 1.4009 1.3959 1.5034 1.0264 1.0278 1.5296 1.5267 0.9655 0.9872 1.754 0.9657 0.966 0.9908 0.9871 0.9661 1.7473 1.7313 0.9655 1.7918 0.9826 0.9716 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 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 14 14 18 8 8 15 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 20 18 20 20 15 20 20 10 22 22 109.9964 110.6391 107.082 110.4172 110.1514 108.4864 114.4711 113.9074 106.6096 110.4864 102.2903 105.8145 102.7037 110.5937 105.6964 99.4754 106.2614 115.816 116.5177 102.6478 115.3594 107.1768 104.9424 108.1218 110.8215 101.3176 104.763 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|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 17 13 11 17 5 5 17 13 11 17 6 7 9 14 15 20 6 7 9 14 15 20 13 11 21 17 19 19 13 11 21 17 19 19 8 3 1 1 1 1 8 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.1318 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 179.062 172.0558 168.7847 175.5707 180.1804 176.4664 186.8932 186.644 176.4458 184.8733 176.274 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 6 16 16 16 9 9 14 14 18 18 14 14 18 18 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 20 9 18 20 8 15 8 15 8 15 10 22 10 22 10 22 30.8514 153.8956 -88.7417 34.3025 150.2938 -86.662 47.544 -64.4701 172.5768 60.5627 55.8557 -56.9104 -69.7087 177.5253 87.1856 -24.8243 -28.1212 -140.1311 -70.9281 174.5832 47.1731 42.9454 -71.5432 161.0467 -23.7303 90.8788 -130.7495 -16.1403 102.2519 -143.139 148.1518 38.2203 -91.8816 158.1869 42.4106 -67.5209 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|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. 0.00038 0.00065 0.00115 0.00190 0.00255 0.00300 0.00373 0.00570 0.00608 0.00809 0.00860 0.00883 0.00996 0.01107 0.01151 0.01279 0.01372 0.01459 0.01573 0.01627 0.01741 0.01899 0.02060 0.02185 0.02282 0.02657 0.03008 0.03241 0.03628 0.03916 0.04391 0.05262 0.06148 0.06602 0.06669 0.07176 0.08345 0.08898 0.09692 0.12325 0.14190 0.18809 0.19169 0.27887 0.28649 0.32878 0.34186 0.34663 0.39506 0.42167 0.43164 0.45350 0.45812 0.49150 0.52382 0.52440 0.52469 0.52561 0.52566 0.59007 Angle between quadratic step and forces= 66.78 degrees. 1 2 0.00121564 0.00000090 0.00000060 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 A39 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.67070 2.64734 2.63796 2.84098 1.93969 1.94229 2.89047 2.88512 1.82451 1.86547 3.31457 1.82500 1.82539 1.87234 1.86535 1.82559 3.30198 3.27169 1.82458 3.38600 1.85690 1.83608 1.91980 1.93102 1.86893 1.92714 1.92250 1.89344 1.99790 1.98806 1.86069 1.92835 1.78530 1.84681 1.79252 1.93022 1.84475 1.73617 1.85461 2.02137 2.03362 1.79154 2.01340 1.87059 1.83159 1.88708 1.93420 1.76833 1.82846 3.07408 3.12522 3.00294 2.94585 3.06429 3.14474 3.07992 3.26190 3.25755 3.07956 3.22665 3.07656 0.53846 2.68598 -1.54884 0.59869 2.62312 -1.51254 0.82980 -1.12522 3.01203 1.05702 0.97487 -0.99327 -1.21665 3.09840 1.52168 -0.43327 -0.49081 -2.44575 -1.23793 3.04705 0.82333 0.74954 -1.24866 2.81079 -0.41417 1.58613 -2.28201 -0.28170 1.78463 -2.49825 2.58574 0.66707 -1.60364 2.76088 0.74020 -1.17846 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00012 0.00007 0.00010 0.00012 -0.00017 -0.00052 0.00066 0.00001 -0.00009 0.00087 -0.00001 0.00001 -0.00009 0.00009 0.00000 -0.00143 0.00100 -0.00000 0.00182 -0.00013 -0.00004 0.00001 0.00018 0.00003 -0.00008 -0.00002 -0.00011 0.00001 -0.00009 -0.00013 0.00040 -0.00020 -0.00004 0.00047 -0.00131 0.00010 0.00122 0.00013 -0.00018 -0.00077 -0.00157 0.00110 0.00029 -0.00007 0.00048 0.00145 -0.00032 0.00005 0.00021 -0.00019 -0.00006 0.00046 -0.00010 0.00009 0.00045 0.00072 0.00015 -0.00034 -0.00009 0.00054 0.00138 0.00113 0.00137 0.00112 0.00155 0.00130 -0.00050 -0.00044 -0.00088 -0.00082 -0.00184 -0.00164 -0.00168 -0.00148 0.00096 0.00069 0.00065 0.00038 0.00131 0.00057 0.00107 0.00021 -0.00052 -0.00002 -0.00104 -0.00053 -0.00152 -0.00101 -0.00015 0.00036 -0.00141 -0.00174 -0.00174 -0.00207 -0.00018 -0.00050 -0.00027 0.00012 0.00007 0.00010 0.00012 -0.00017 -0.00052 0.00066 0.00001 -0.00009 0.00087 -0.00001 0.00001 -0.00009 0.00009 0.00000 -0.00143 0.00100 -0.00000 0.00182 -0.00013 -0.00004 0.00001 0.00018 0.00003 -0.00008 -0.00002 -0.00011 0.00001 -0.00009 -0.00013 0.00040 -0.00020 -0.00004 0.00047 -0.00131 0.00010 0.00122 0.00013 -0.00018 -0.00077 -0.00157 0.00110 0.00029 -0.00007 0.00048 0.00145 -0.00032 0.00005 0.00021 -0.00019 -0.00006 0.00046 -0.00010 0.00009 0.00045 0.00072 0.00015 -0.00034 -0.00009 0.00054 0.00138 0.00113 0.00137 0.00112 0.00155 0.00130 -0.00050 -0.00044 -0.00088 -0.00082 -0.00184 -0.00164 -0.00168 -0.00148 0.00096 0.00069 0.00065 0.00038 0.00131 0.00057 0.00107 0.00021 -0.00052 -0.00002 -0.00104 -0.00052 -0.00152 -0.00101 -0.00015 0.00036 -0.00141 -0.00174 -0.00174 -0.00207 -0.00018 -0.00050 2.67044 2.64746 2.63802 2.84108 1.93981 1.94212 2.88995 2.88578 1.82452 1.86538 3.31544 1.82499 1.82540 1.87225 1.86544 1.82559 3.30055 3.27269 1.82458 3.38783 1.85677 1.83603 1.91981 1.93120 1.86896 1.92706 1.92248 1.89333 1.99791 1.98797 1.86056 1.92875 1.78510 1.84677 1.79299 1.92891 1.84485 1.73739 1.85474 2.02119 2.03285 1.78997 2.01450 1.87087 1.83152 1.88756 1.93565 1.76801 1.82851 3.07429 3.12503 3.00288 2.94631 3.06419 3.14483 3.08037 3.26262 3.25771 3.07922 3.22656 3.07711 0.53984 2.68712 -1.54747 0.59981 2.62467 -1.51123 0.82930 -1.12566 3.01115 1.05620 0.97303 -0.99491 -1.21833 3.09692 1.52263 -0.43258 -0.49016 -2.44537 -1.23662 3.04762 0.82440 0.74975 -1.24919 2.81077 -0.41521 1.58561 -2.28353 -0.28272 1.78449 -2.49788 2.58432 0.66533 -1.60538 2.75881 0.74003 -1.17897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.003456 0.001216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261603e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.2121887340 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) -0.0219542303 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413276 0.000000 1.400911 2.305207 0.000000 1.395946 2.310151 2.296878 0.000000 1.503379 2.346424 2.381976 2.353653 0.000000 2.142934 2.454331 2.891760 3.224390 1.026441 0.000000 2.137515 3.231121 2.518536 2.841192 1.027816 1.647156 0.000000 4.282139 5.083370 3.177449 5.242039 4.251846 4.348572 3.679589 0.000000 3.791102 3.487055 3.358602 5.164668 3.910279 3.361881 4.160402 3.525869 0.000000 3.881786 3.275096 3.303368 4.953393 4.767091 4.570609 5.208591 4.523729 2.283290 0.000000 3.458122 4.635991 3.334394 4.034336 2.550500 2.956773 1.526739 3.155670 4.790449 6.044501 0.000000 3.690115 5.009772 3.452881 3.983958 3.056247 3.676700 2.072748 3.365513 5.442327 6.433486 0.965954 0.000000 3.486471 3.344181 4.026177 4.674534 2.553482 1.529571 2.966966 4.814117 3.023803 4.723821 3.908758 4.783921 0.000000 3.600625 3.452678 3.802111 4.924814 2.920057 1.994494 3.199481 4.180819 2.143734 4.094240 3.955044 4.822925 0.987099 0.000000 3.591299 4.663659 3.136830 4.391439 2.893958 3.120044 1.989123 2.217401 4.170458 5.508957 0.990799 1.560896 3.857057 3.654799 0.000000 3.764195 3.258272 4.451194 4.901990 3.058734 2.076623 3.687451 5.581181 3.250780 4.698150 4.787543 5.622223 0.966062 1.556796 4.760413 0.000000 4.092092 4.019743 3.676219 5.477231 3.868778 3.239995 3.934328 3.195629 0.987164 3.238302 4.338337 5.077545 2.721184 1.747335 3.667798 3.169811 0.000000 5.045697 4.879591 4.605168 6.434451 4.792285 4.094960 4.836826 3.743684 1.562218 3.689879 5.126214 5.886062 3.319965 2.343482 4.405068 3.673541 0.965526 0.000000 4.279712 5.045493 3.424843 5.334092 3.930077 3.875362 3.311587 0.965491 3.337713 4.783064 2.718064 3.168914 4.170367 3.563089 1.731301 5.006031 2.773122 3.303778 0.000000 3.997901 4.513255 3.242145 5.216744 3.689769 3.432694 3.303796 1.544988 2.392820 4.064018 3.131253 3.735330 3.502034 2.763106 2.240817 4.260188 1.791795 2.371644 0.982631 0.000000 3.630792 2.852365 3.336298 4.821734 4.305265 3.943907 4.837247 4.632077 1.753997 0.965750 5.782915 6.289763 3.913505 3.321859 5.306371 3.798586 2.731134 3.204874 4.696696 3.871318 0.000000 2.782286 1.888533 2.745683 3.926486 3.568686 3.315818 4.216446 4.669056 2.165507 1.534572 5.329350 5.799730 3.562131 3.178366 4.999013 3.432975 3.022996 3.695278 4.710459 3.961834 0.971609 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:-1.5712,-.2259,-.1606;-1.41,-1.5751,.228;-.8381,.0276,-1.3271;-2.9207,.071,-.3594;-1.0576,.6233,.9687;-.2952,.1975,1.5081;-.7273,1.5512,.6752;1.7865,1.6839,-2.0085;2.0294,-1.4017,-.3197;.8987,-2.7459,-1.7784;-.0743,2.8642,.2503;-.6426,3.3393,-.3697;.9178,-.3263,2.2787;1.5799,-.4799,1.5628;.7021,2.5517,-.2801;.732,-1.1969,2.6539;2.4939,-.6282,.081;3.4203,-.8854,.1698;2.0558,1.8446,-1.0954;2.2089,.9514,-.7155;.9846,-2.7199,-.8168;.1207,-2.4085,-.4994; 0.8513164 0.7545052 0.5678871 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= 1.91D-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 -783.591113783216 -783.591113783 1 7.810623252467e+02 -3.225502347319e+03 9.776478831622e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.01D+01 1.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.51D+00 1.43D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.22D-02 2.79D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-04 9.63D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-07 3.45D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.63D-10 1.24D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.54D-13 4.36D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.69D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.912 -1.346 82.984 -0.347 -2.135 79.310 78.465 -1.721 77.633 -0.457 -2.500 75.581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3843S Fri Sep 30 02:36:20 2022 -24.65633 -24.64720 -24.64696 -19.16528 -19.13745 -19.13570 -19.13505 -19.13485 -19.12695 -6.87034 -1.20852 -1.16624 -1.16075 -1.06604 -1.03290 -1.02692 -1.02170 -1.01340 -1.00693 -0.59420 -0.58008 -0.54966 -0.54538 -0.54151 -0.53802 -0.53388 -0.53322 -0.50932 -0.50096 -0.44362 -0.43490 -0.42725 -0.42368 -0.41440 -0.40905 -0.40038 -0.39974 -0.39148 -0.38336 -0.37669 -0.36854 -0.33985 -0.33611 -0.33266 -0.33183 -0.32470 -0.00586 0.02130 0.02548 0.02979 0.06484 0.07365 0.08041 0.09175 0.11065 0.11672 0.13628 0.13953 0.14475 0.14726 0.14946 0.15891 0.16442 0.17499 0.17785 0.18554 0.19536 0.20245 0.20830 0.21553 0.22005 0.22931 0.23355 0.23786 0.24112 0.25445 0.25960 0.26983 0.26999 0.27845 0.28492 0.28556 0.29119 0.29600 0.30461 0.30961 0.31508 0.31967 0.33129 0.33648 0.35648 0.36074 0.37725 0.38553 0.40000 0.41630 0.42218 0.45061 0.46329 0.48778 0.49846 0.50887 0.51246 0.52967 0.54250 0.55423 0.56210 0.56723 0.57589 0.59007 0.59808 0.60675 0.61932 0.65148 0.65654 0.66830 0.70786 0.75956 0.92427 0.93350 0.94802 0.96766 0.97706 0.98595 0.99447 1.01661 1.02500 1.03202 1.03838 1.04707 1.06070 1.08283 1.08968 1.11104 1.12055 1.12245 1.14794 1.15946 1.23370 1.24436 1.25680 1.26170 1.28126 1.30997 1.31537 1.32279 1.32718 1.33801 1.35106 1.35879 1.36726 1.37780 1.39253 1.40043 1.41183 1.41509 1.42565 1.44429 1.45157 1.46142 1.48177 1.49445 1.50334 1.54739 1.56506 1.58024 1.59741 1.61038 1.61754 1.64199 1.65118 1.67115 1.67573 1.70730 1.71465 1.75984 1.79443 1.82716 1.85735 1.97916 1.99524 2.00308 2.01933 2.02481 2.03758 2.04170 2.06872 2.12265 2.21284 2.25281 2.27013 2.30230 2.31614 2.34638 2.36731 2.38788 2.41316 2.43472 2.59626 2.61041 2.63068 2.63669 2.65202 2.70318 2.71592 2.75271 2.76200 2.80190 2.81889 2.87105 3.07069 3.09326 3.10214 3.11376 3.12182 3.13642 3.14774 3.15105 3.15425 3.17977 3.22773 3.28057 3.29137 3.30931 3.31501 3.32269 3.33360 3.44545 3.59982 3.68388 3.69067 3.70955 3.72904 3.77200 3.79068 3.79657 3.80715 3.81723 3.82457 3.83820 3.86351 3.88270 3.89874 3.90694 3.92308 3.93246 3.93729 3.96455 3.96801 4.08786 4.24043 4.25221 4.37024 4.63977 4.64768 4.97686 4.99658 5.01332 5.01682 5.04870 5.09401 5.35124 5.38431 5.39644 5.40002 5.46834 5.54350 5.62634 5.64591 5.65808 5.66541 5.68347 5.75515 6.30454 6.32007 6.34407 6.39287 6.41664 6.43813 6.47400 6.57837 6.62290 14.54928 49.86534 49.89145 49.89831 49.92508 49.93287 49.95755 66.82163 66.83641 66.84652 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 0.947743 -0.442834 -0.398748 -0.401280 -0.876111 0.563599 0.563585 0.296959 0.441954 0.312536 -0.754582 0.329446 -0.732517 0.430255 0.439184 0.324353 -0.773477 0.341423 -0.688947 0.404556 -0.655247 0.328151 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 0.947743 -0.442834 -0.398748 -0.401280 0.251073 0.014048 0.022091 0.009900 0.012567 -0.014560 0.00000 2.61654236e+00 -5.74337016e-01 -6.97379569e-01 8.29124331e+01 -1.34614089e+00 8.29840262e+01 -3.46668093e-01 -2.13518001e+00 7.93102469e+01 -18.6034 -11.9353 0.0010 0.0012 0.0014 12.0839 28.8241 35.7512 53.1329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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14.178076 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6506 -1.4598 -1.7726 7.0359 -67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752 -6.6601 0.2039 6.4562 -12.3154 -3.2003 -6.4752 74.3350 16.7353 -21.0786 -22.5160 -22.2160 3.7874 9.7404 -23.3678 -24.7346 0.0153 -1016.1224 -999.8784 -406.9113 -96.3700 12.1565 -57.8571 -46.0179 -39.6435 -37.6287 -354.7198 -249.4605 -171.6368 5.0948 14.0271 -12.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5911138 2.092E-9 1.507E-5 0.1597516 0.1784426 -783.4126712 -783.411727 -783.4783995 -6.1754678,7.0679216,-0.8924538,-2.5071928,-8.2538342,-4.1961896 C01 [X(B1F3H12O6)] -2.567094 -0.2026259 1.0156113 2.3456258 0.0507677 0.0380714 0.1397343 2.3164016 0.0562569 0.0524032 0.0756222 2.3334936 -0.6932098 0.0161253 0.0200635 0.022217 -0.8158622 0.3276114 0.0034035 0.316976 -1.1512998 -0.9035959 0.3272055 0.0902923 0.2894014 -0.9499278 -0.1249054 0.0756297 -0.1144181 -0.6533088 -1.1525694 -0.2904782 0.1245643 -0.3076089 -0.7371029 0.0556779 0.1232066 0.0525217 -0.6264359 -1.0918859 -0.2148877 -0.3002748 -0.2484401 -1.4565994 0.0893388 -0.3155946 0.0871909 -1.3930467 0.7570165 0.5601544 -0.1820796 0.5619364 1.2576037 -0.2321344 -0.2075503 -0.252725 0.4209746 0.7660799 -0.3558554 0.4802198 -0.3694394 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-0.0198187 0.0122425 -0.017761 0.4102078 0.0086435 0.0642616 0.0383804 0.3196914 -1.0453226 0.0611029 0.169062 0.0500254 -0.9215789 0.1931897 0.1868477 0.2096263 -0.8977806 0.4103234 -0.0212372 0.0136434 -0.0248701 0.72812 -0.3470586 0.0229371 -0.3128299 0.6127265 -0.9253983 0.0503363 -0.1207965 0.0515408 -0.6413184 -0.0273914 -0.1155616 -0.0266286 -1.0452765 0.5447083 -0.0130227 -0.1519058 -0.0714976 0.3541292 0.000991 -0.1289019 -0.0282375 0.5520159 82.6087665|0.2683862|81.3105042|-0.7781159|-3.107202|81.2874355 0.000017801 -0.000044632 0.000060997 -0.000011197 0.000021655 -0.000033621 -0.000017065 0.000014470 0.000010141 0.000007788 0.000017011 -0.000004076 -0.000006581 -0.000008249 0.000001257 0.000013799 0.000000731 -0.000007190 0.000006850 0.000004168 -0.000000709 -0.000003419 0.000001532 0.000009372 -0.000003263 -0.000006643 -0.000023788 0.000000909 -0.000015818 0.000009769 0.000003866 0.000004528 0.000006051 -0.000000988 0.000016997 0.000004033 -0.000025920 0.000012423 -0.000000402 -0.000007703 -0.000004998 -0.000010219 0.000008164 0.000003354 -0.000005032 0.000020051 0.000010534 -0.000012787 0.000006986 -0.000022742 0.000020521 -0.000000307 -0.000015565 -0.000015356 -0.000004636 0.000000987 0.000007138 0.000002931 0.000014933 -0.000018108 0.000004401 0.000009205 -0.000003628 -0.000012468 -0.000013881 0.000005637 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.2121887340 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) -0.0219542303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413276 0.000000 1.400911 2.305207 0.000000 1.395946 2.310151 2.296878 0.000000 1.503379 2.346424 2.381976 2.353653 0.000000 2.142934 2.454331 2.891760 3.224390 1.026441 0.000000 2.137515 3.231121 2.518536 2.841192 1.027816 1.647156 0.000000 4.282139 5.083370 3.177449 5.242039 4.251846 4.348572 3.679589 0.000000 3.791102 3.487055 3.358602 5.164668 3.910279 3.361881 4.160402 3.525869 0.000000 3.881786 3.275096 3.303368 4.953393 4.767091 4.570609 5.208591 4.523729 2.283290 0.000000 3.458122 4.635991 3.334394 4.034336 2.550500 2.956773 1.526739 3.155670 4.790449 6.044501 0.000000 3.690115 5.009772 3.452881 3.983958 3.056247 3.676700 2.072748 3.365513 5.442327 6.433486 0.965954 0.000000 3.486471 3.344181 4.026177 4.674534 2.553482 1.529571 2.966966 4.814117 3.023803 4.723821 3.908758 4.783921 0.000000 3.600625 3.452678 3.802111 4.924814 2.920057 1.994494 3.199481 4.180819 2.143734 4.094240 3.955044 4.822925 0.987099 0.000000 3.591299 4.663659 3.136830 4.391439 2.893958 3.120044 1.989123 2.217401 4.170458 5.508957 0.990799 1.560896 3.857057 3.654799 0.000000 3.764195 3.258272 4.451194 4.901990 3.058734 2.076623 3.687451 5.581181 3.250780 4.698150 4.787543 5.622223 0.966062 1.556796 4.760413 0.000000 4.092092 4.019743 3.676219 5.477231 3.868778 3.239995 3.934328 3.195629 0.987164 3.238302 4.338337 5.077545 2.721184 1.747335 3.667798 3.169811 0.000000 5.045697 4.879591 4.605168 6.434451 4.792285 4.094960 4.836826 3.743684 1.562218 3.689879 5.126214 5.886062 3.319965 2.343482 4.405068 3.673541 0.965526 0.000000 4.279712 5.045493 3.424843 5.334092 3.930077 3.875362 3.311587 0.965491 3.337713 4.783064 2.718064 3.168914 4.170367 3.563089 1.731301 5.006031 2.773122 3.303778 0.000000 3.997901 4.513255 3.242145 5.216744 3.689769 3.432694 3.303796 1.544988 2.392820 4.064018 3.131253 3.735330 3.502034 2.763106 2.240817 4.260188 1.791795 2.371644 0.982631 0.000000 3.630792 2.852365 3.336298 4.821734 4.305265 3.943907 4.837247 4.632077 1.753997 0.965750 5.782915 6.289763 3.913505 3.321859 5.306371 3.798586 2.731134 3.204874 4.696696 3.871318 0.000000 2.782286 1.888533 2.745683 3.926486 3.568686 3.315818 4.216446 4.669056 2.165507 1.534572 5.329350 5.799730 3.562131 3.178366 4.999013 3.432975 3.022996 3.695278 4.710459 3.961834 0.971609 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:-1.5712,-.2259,-.1606;-1.41,-1.5751,.228;-.8381,.0276,-1.3271;-2.9207,.071,-.3594;-1.0576,.6233,.9687;-.2952,.1975,1.5081;-.7273,1.5512,.6752;1.7865,1.6839,-2.0085;2.0294,-1.4017,-.3197;.8987,-2.7459,-1.7784;-.0743,2.8642,.2503;-.6426,3.3393,-.3697;.9178,-.3263,2.2787;1.5799,-.4799,1.5628;.7021,2.5517,-.2801;.732,-1.1969,2.6539;2.4939,-.6282,.081;3.4203,-.8854,.1698;2.0558,1.8446,-1.0954;2.2089,.9514,-.7155;.9846,-2.7199,-.8168;.1207,-2.4085,-.4994; 0.8513164 0.7545052 0.5678871 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= 1.91D-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 -783.591113783215 -783.591113783 1 7.810623211144e+02 -3.225502345150e+03 9.776478851257e+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. PT104S Fri Sep 30 02:36:36 2022 -24.65633 -24.64720 -24.64696 -19.16528 -19.13745 -19.13570 -19.13505 -19.13485 -19.12695 -6.87034 -1.20852 -1.16624 -1.16075 -1.06604 -1.03290 -1.02692 -1.02170 -1.01340 -1.00693 -0.59420 -0.58008 -0.54966 -0.54538 -0.54151 -0.53802 -0.53388 -0.53322 -0.50932 -0.50096 -0.44362 -0.43490 -0.42725 -0.42368 -0.41440 -0.40905 -0.40038 -0.39974 -0.39148 -0.38336 -0.37669 -0.36854 -0.33985 -0.33611 -0.33266 -0.33183 -0.32470 -0.00586 0.02130 0.02548 0.02979 0.06484 0.07365 0.08041 0.09175 0.11065 0.11672 0.13628 0.13953 0.14475 0.14726 0.14946 0.15891 0.16442 0.17499 0.17785 0.18554 0.19536 0.20245 0.20830 0.21553 0.22005 0.22931 0.23355 0.23786 0.24112 0.25445 0.25960 0.26983 0.26999 0.27845 0.28492 0.28556 0.29119 0.29600 0.30461 0.30961 0.31508 0.31967 0.33129 0.33648 0.35648 0.36074 0.37725 0.38553 0.40000 0.41630 0.42218 0.45061 0.46329 0.48778 0.49846 0.50887 0.51246 0.52967 0.54250 0.55423 0.56210 0.56723 0.57589 0.59007 0.59808 0.60675 0.61932 0.65148 0.65654 0.66830 0.70786 0.75956 0.92427 0.93350 0.94802 0.96766 0.97706 0.98595 0.99447 1.01661 1.02500 1.03202 1.03838 1.04707 1.06070 1.08283 1.08968 1.11104 1.12055 1.12245 1.14794 1.15946 1.23370 1.24436 1.25680 1.26170 1.28126 1.30997 1.31537 1.32279 1.32718 1.33801 1.35106 1.35879 1.36726 1.37780 1.39253 1.40043 1.41183 1.41509 1.42565 1.44429 1.45157 1.46142 1.48177 1.49445 1.50334 1.54739 1.56506 1.58024 1.59741 1.61038 1.61754 1.64199 1.65118 1.67115 1.67573 1.70730 1.71465 1.75984 1.79443 1.82716 1.85735 1.97916 1.99524 2.00308 2.01933 2.02481 2.03758 2.04170 2.06872 2.12265 2.21284 2.25281 2.27013 2.30230 2.31614 2.34638 2.36731 2.38788 2.41316 2.43472 2.59626 2.61041 2.63068 2.63669 2.65202 2.70318 2.71592 2.75271 2.76200 2.80190 2.81889 2.87105 3.07069 3.09326 3.10214 3.11376 3.12182 3.13642 3.14774 3.15105 3.15425 3.17977 3.22773 3.28057 3.29138 3.30931 3.31501 3.32269 3.33360 3.44545 3.59982 3.68388 3.69067 3.70955 3.72904 3.77200 3.79068 3.79657 3.80715 3.81723 3.82457 3.83820 3.86351 3.88270 3.89874 3.90694 3.92308 3.93246 3.93729 3.96455 3.96801 4.08786 4.24043 4.25221 4.37024 4.63977 4.64768 4.97686 4.99658 5.01332 5.01682 5.04870 5.09401 5.35124 5.38431 5.39643 5.40002 5.46834 5.54350 5.62634 5.64591 5.65808 5.66541 5.68347 5.75515 6.30454 6.32007 6.34407 6.39287 6.41664 6.43813 6.47400 6.57837 6.62290 14.54928 49.86534 49.89145 49.89831 49.92508 49.93287 49.95755 66.82163 66.83641 66.84652 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 0.947742 -0.442834 -0.398747 -0.401280 -0.876110 0.563599 0.563585 0.296959 0.441954 0.312536 -0.754583 0.329446 -0.732517 0.430255 0.439185 0.324353 -0.773476 0.341423 -0.688947 0.404556 -0.655248 0.328152 -0.00000 6.6506 -1.4598 -1.7726 7.0359 -67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752 -6.6601 0.2039 6.4562 -12.3154 -3.2003 -6.4752 74.3350 16.7353 -21.0786 -22.5160 -22.2160 3.7874 9.7404 -23.3678 -24.7346 0.0153 -1016.1225 -999.8782 -406.9113 -96.3700 12.1565 -57.8571 -46.0179 -39.6435 -37.6287 -354.7198 -249.4605 -171.6367 5.0948 14.0271 -12.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5911138 RMSD=3.114e-09 Dipole=-2.5670935,-0.2026254,1.0156111 Quadrupole=-6.1754644,7.067922,-0.8924576,-2.5071946,-8.2538315,-4.1961878 PG=C01 [X(B1F3H12O6)] 0 1.4987383797 0.4538731892 0.1065388146 0 1.6489251358 -0.3915090582 1.2290897163 0 0.5160709418 1.4191438333 0.3618196525 0 2.7114853177 1.0664511362 -0.2138636189 0 1.0837828804 -0.4148486723 -1.0481401468 0 0.5272582435 -1.2358870328 -0.784024577 0 0.5493407355 0.0818331225 -1.7720774391 0 -2.4334770516 1.9478515262 -0.6949770529 0 -1.8093404975 -0.6822248528 1.568848495 0 -0.7803384585 0.4720574011 3.2487891731 0 -0.3879161075 0.7476343628 -2.7766616402 0 -0.0431888449 1.6106756984 -3.0400816993 0 -0.4016566082 -2.4108906929 -0.4740724907 0 -1.1571364587 -1.9744338524 -0.0124232053 0 -1.1898778156 0.9339872185 -2.2254690526 0 -0.0001578679 -2.9982510741 0.179442497 0 -2.3089719086 -0.9016235824 0.746214682 0 -3.1419637484 -1.2966966723 1.0330634757 0 -2.5389670944 1.1050168519 -1.1539695612 0 -2.4598851129 0.4223816545 -0.4516026335 0 -0.6763854189 -0.4147919931 2.8808694315 0 0.1679167396 -0.3863205049 2.4009027091 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 683.2121887340 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) -0.0219542303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413276 0.000000 1.400911 2.305207 0.000000 1.395946 2.310151 2.296878 0.000000 1.503379 2.346424 2.381976 2.353653 0.000000 2.142934 2.454331 2.891760 3.224390 1.026441 0.000000 2.137515 3.231121 2.518536 2.841192 1.027816 1.647156 0.000000 4.282139 5.083370 3.177449 5.242039 4.251846 4.348572 3.679589 0.000000 3.791102 3.487055 3.358602 5.164668 3.910279 3.361881 4.160402 3.525869 0.000000 3.881786 3.275096 3.303368 4.953393 4.767091 4.570609 5.208591 4.523729 2.283290 0.000000 3.458122 4.635991 3.334394 4.034336 2.550500 2.956773 1.526739 3.155670 4.790449 6.044501 0.000000 3.690115 5.009772 3.452881 3.983958 3.056247 3.676700 2.072748 3.365513 5.442327 6.433486 0.965954 0.000000 3.486471 3.344181 4.026177 4.674534 2.553482 1.529571 2.966966 4.814117 3.023803 4.723821 3.908758 4.783921 0.000000 3.600625 3.452678 3.802111 4.924814 2.920057 1.994494 3.199481 4.180819 2.143734 4.094240 3.955044 4.822925 0.987099 0.000000 3.591299 4.663659 3.136830 4.391439 2.893958 3.120044 1.989123 2.217401 4.170458 5.508957 0.990799 1.560896 3.857057 3.654799 0.000000 3.764195 3.258272 4.451194 4.901990 3.058734 2.076623 3.687451 5.581181 3.250780 4.698150 4.787543 5.622223 0.966062 1.556796 4.760413 0.000000 4.092092 4.019743 3.676219 5.477231 3.868778 3.239995 3.934328 3.195629 0.987164 3.238302 4.338337 5.077545 2.721184 1.747335 3.667798 3.169811 0.000000 5.045697 4.879591 4.605168 6.434451 4.792285 4.094960 4.836826 3.743684 1.562218 3.689879 5.126214 5.886062 3.319965 2.343482 4.405068 3.673541 0.965526 0.000000 4.279712 5.045493 3.424843 5.334092 3.930077 3.875362 3.311587 0.965491 3.337713 4.783064 2.718064 3.168914 4.170367 3.563089 1.731301 5.006031 2.773122 3.303778 0.000000 3.997901 4.513255 3.242145 5.216744 3.689769 3.432694 3.303796 1.544988 2.392820 4.064018 3.131253 3.735330 3.502034 2.763106 2.240817 4.260188 1.791795 2.371644 0.982631 0.000000 3.630792 2.852365 3.336298 4.821734 4.305265 3.943907 4.837247 4.632077 1.753997 0.965750 5.782915 6.289763 3.913505 3.321859 5.306371 3.798586 2.731134 3.204874 4.696696 3.871318 0.000000 2.782286 1.888533 2.745683 3.926486 3.568686 3.315818 4.216446 4.669056 2.165507 1.534572 5.329350 5.799730 3.562131 3.178366 4.999013 3.432975 3.022996 3.695278 4.710459 3.961834 0.971609 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:-1.5712,-.2259,-.1606;-1.41,-1.5751,.228;-.8381,.0276,-1.3271;-2.9207,.071,-.3594;-1.0576,.6233,.9687;-.2952,.1975,1.5081;-.7273,1.5512,.6752;1.7865,1.6839,-2.0085;2.0294,-1.4017,-.3197;.8987,-2.7459,-1.7784;-.0743,2.8642,.2503;-.6426,3.3393,-.3697;.9178,-.3263,2.2787;1.5799,-.4799,1.5628;.7021,2.5517,-.2801;.732,-1.1969,2.6539;2.4939,-.6282,.081;3.4203,-.8854,.1698;2.0558,1.8446,-1.0954;2.2089,.9514,-.7155;.9846,-2.7199,-.8168;.1207,-2.4085,-.4994; 0.8513164 0.7545052 0.5678871 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= 1.91D-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 -783.591113783216 -783.591113783 1 7.810623211144e+02 -3.225502345150e+03 9.776478851257e+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 7.8244 158.46 0.0305 0.000 46 47 0.67144 46 49 0.15948 -783.303570538 2 Singlet-A 7.9589 155.78 0.0672 0.000 44 47 0.25860 45 47 0.61425 45 48 -0.16162 3 Singlet-A 8.0184 154.62 0.0408 0.000 44 47 0.62328 45 47 -0.26606 4 Singlet-A 8.1303 152.50 0.0519 0.000 42 48 -0.10201 43 47 0.67232 43 50 0.10496 5 Singlet-A 8.2395 150.47 0.1042 0.000 42 47 0.66491 43 48 -0.12716 6 Singlet-A 8.7112 142.33 0.0224 0.000 46 47 -0.15304 46 48 0.62168 46 49 0.22069 7 Singlet-A 8.8784 139.65 0.0066 0.000 43 48 -0.10067 46 47 -0.13508 46 48 -0.22952 46 49 0.58440 46 50 -0.16874 46 52 0.11708 8 Singlet-A 8.9051 139.23 0.0162 0.000 41 47 -0.24401 42 47 0.16126 42 48 -0.13130 43 48 0.34465 44 48 0.35525 45 48 -0.29249 46 48 -0.17161 9 Singlet-A 8.9219 138.97 0.0154 0.000 44 47 0.11777 44 48 0.29763 44 50 0.13910 45 47 0.18027 45 48 0.51856 45 50 0.15465 10 Singlet-A 8.9780 138.10 0.0281 0.000 41 47 0.36878 42 48 -0.15346 43 47 -0.11414 43 48 -0.29013 43 50 0.12985 44 48 0.37844 45 48 -0.16944 11 Singlet-A 9.0344 137.24 0.0021 0.000 41 47 -0.10031 45 49 0.13277 46 49 0.16615 46 50 0.63509 12 Singlet-A 9.0479 137.03 0.0008 0.000 41 47 -0.29132 42 48 0.41276 43 48 -0.26958 43 50 -0.11530 44 47 0.10235 44 48 0.17102 45 48 -0.14748 45 49 0.14227 46 49 -0.12317 46 50 -0.13164 13 Singlet-A 9.0854 136.47 0.0097 0.000 41 47 0.30918 42 48 0.14158 43 48 0.29932 44 49 -0.23653 45 49 0.40047 14 Singlet-A 9.1004 136.24 0.0013 0.000 41 47 -0.15845 42 48 -0.19809 44 48 -0.23380 44 49 0.12119 44 50 0.19748 45 48 -0.13044 45 49 0.38387 45 50 0.35178 46 50 -0.11055 15 Singlet-A 9.1108 136.08 0.0171 0.000 41 47 0.21912 42 48 0.31069 43 48 0.13777 43 50 -0.15654 44 49 0.40127 44 50 0.11232 45 48 -0.14028 45 49 -0.11173 45 50 0.21712 46 50 0.11542 16 Singlet-A 9.1306 135.79 0.0106 0.000 43 48 -0.10643 44 49 0.44619 44 50 -0.24475 45 49 0.30208 45 50 -0.33266 17 Singlet-A 9.1925 134.88 0.0109 0.000 42 48 -0.15954 43 48 -0.14835 43 49 0.42280 43 50 -0.31125 44 50 -0.31616 45 50 0.21206 18 Singlet-A 9.2029 134.72 0.0113 0.000 42 48 -0.12314 42 50 -0.12713 43 48 -0.12790 43 49 0.18167 43 50 -0.27900 44 50 0.46950 45 50 -0.30473 19 Singlet-A 9.2388 134.20 0.0026 0.000 40 47 0.43360 42 48 -0.16761 42 49 0.11433 42 50 -0.19232 43 49 -0.38565 43 50 -0.22286 20 Singlet-A 9.2440 134.12 0.0037 0.000 40 47 0.53125 42 48 0.11876 43 49 0.30595 43 50 0.23343 PT3266.400S Fri Sep 30 02:44:08 2022 -24.65633 -24.64720 -24.64696 -19.16528 -19.13745 -19.13570 -19.13505 -19.13485 -19.12695 -6.87034 -1.20852 -1.16624 -1.16075 -1.06604 -1.03290 -1.02692 -1.02170 -1.01340 -1.00693 -0.59420 -0.58008 -0.54966 -0.54538 -0.54151 -0.53802 -0.53388 -0.53322 -0.50932 -0.50096 -0.44362 -0.43490 -0.42725 -0.42368 -0.41440 -0.40905 -0.40038 -0.39974 -0.39148 -0.38336 -0.37669 -0.36854 -0.33985 -0.33611 -0.33266 -0.33183 -0.32470 -0.00586 0.02130 0.02548 0.02979 0.06484 0.07365 0.08041 0.09175 0.11065 0.11672 0.13628 0.13953 0.14475 0.14726 0.14946 0.15891 0.16442 0.17499 0.17785 0.18554 0.19536 0.20245 0.20830 0.21553 0.22005 0.22931 0.23355 0.23786 0.24112 0.25445 0.25960 0.26983 0.26999 0.27845 0.28492 0.28556 0.29119 0.29600 0.30461 0.30961 0.31508 0.31967 0.33129 0.33648 0.35648 0.36074 0.37725 0.38553 0.40000 0.41630 0.42218 0.45061 0.46329 0.48778 0.49846 0.50887 0.51246 0.52967 0.54250 0.55423 0.56210 0.56723 0.57589 0.59007 0.59808 0.60675 0.61932 0.65148 0.65654 0.66830 0.70786 0.75956 0.92427 0.93350 0.94802 0.96766 0.97706 0.98595 0.99447 1.01661 1.02500 1.03202 1.03838 1.04707 1.06070 1.08283 1.08968 1.11104 1.12055 1.12245 1.14794 1.15946 1.23370 1.24436 1.25680 1.26170 1.28126 1.30997 1.31537 1.32279 1.32718 1.33801 1.35106 1.35879 1.36726 1.37780 1.39253 1.40043 1.41183 1.41509 1.42565 1.44429 1.45157 1.46142 1.48177 1.49445 1.50334 1.54739 1.56506 1.58024 1.59741 1.61038 1.61754 1.64199 1.65118 1.67115 1.67573 1.70730 1.71465 1.75984 1.79443 1.82716 1.85735 1.97916 1.99524 2.00308 2.01933 2.02481 2.03758 2.04170 2.06872 2.12265 2.21284 2.25281 2.27013 2.30230 2.31614 2.34638 2.36731 2.38788 2.41316 2.43472 2.59626 2.61041 2.63068 2.63669 2.65202 2.70318 2.71592 2.75271 2.76200 2.80190 2.81889 2.87105 3.07069 3.09326 3.10214 3.11376 3.12182 3.13642 3.14774 3.15105 3.15425 3.17977 3.22773 3.28057 3.29138 3.30931 3.31501 3.32269 3.33360 3.44545 3.59982 3.68388 3.69067 3.70955 3.72904 3.77200 3.79068 3.79657 3.80715 3.81723 3.82457 3.83820 3.86351 3.88270 3.89874 3.90694 3.92308 3.93246 3.93729 3.96455 3.96801 4.08786 4.24043 4.25221 4.37024 4.63977 4.64768 4.97686 4.99658 5.01332 5.01682 5.04870 5.09401 5.35124 5.38431 5.39643 5.40002 5.46834 5.54350 5.62634 5.64591 5.65808 5.66541 5.68347 5.75515 6.30454 6.32007 6.34407 6.39287 6.41664 6.43813 6.47400 6.57837 6.62290 14.54928 49.86534 49.89145 49.89831 49.92508 49.93287 49.95755 66.82163 66.83641 66.84652 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 0.947742 -0.442834 -0.398747 -0.401280 -0.876110 0.563599 0.563585 0.296959 0.441954 0.312536 -0.754583 0.329446 -0.732517 0.430255 0.439185 0.324353 -0.773476 0.341423 -0.688947 0.404556 -0.655248 0.328152 -0.00000 6.6506 -1.4598 -1.7726 7.0359 -67.8225 -60.9585 -54.7062 -12.3154 -3.2003 -6.4752 -6.6601 0.2039 6.4562 -12.3154 -3.2003 -6.4752 74.3350 16.7353 -21.0786 -22.5160 -22.2160 3.7874 9.7404 -23.3678 -24.7346 0.0153 -1016.1225 -999.8782 -406.9113 -96.3700 12.1565 -57.8571 -46.0179 -39.6435 -37.6287 -354.7198 -249.4605 -171.6367 5.0948 14.0271 -12.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5911138 RMSD=3.114e-09 PG=C01 [X(B1F3H12O6)] 0 1.4987383797 0.4538731892 0.1065388146 0 1.6489251358 -0.3915090582 1.2290897163 0 0.5160709418 1.4191438333 0.3618196525 0 2.7114853177 1.0664511362 -0.2138636189 0 1.0837828804 -0.4148486723 -1.0481401468 0 0.5272582435 -1.2358870328 -0.784024577 0 0.5493407355 0.0818331225 -1.7720774391 0 -2.4334770516 1.9478515262 -0.6949770529 0 -1.8093404975 -0.6822248528 1.568848495 0 -0.7803384585 0.4720574011 3.2487891731 0 -0.3879161075 0.7476343628 -2.7766616402 0 -0.0431888449 1.6106756984 -3.0400816993 0 -0.4016566082 -2.4108906929 -0.4740724907 0 -1.1571364587 -1.9744338524 -0.0124232053 0 -1.1898778156 0.9339872185 -2.2254690526 0 -0.0001578679 -2.9982510741 0.179442497 0 -2.3089719086 -0.9016235824 0.746214682 0 -3.1419637484 -1.2966966723 1.0330634757 0 -2.5389670944 1.1050168519 -1.1539695612 0 -2.4598851129 0.4223816545 -0.4516026335 0 -0.6763854189 -0.4147919931 2.8808694315 0 0.1679167396 -0.3863205049 2.4009027091 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4987,.4539,.1065;1.6489,-.3915,1.2291;.5161,1.4191,.3618;2.7115,1.0665,-.2139;1.0838,-.4148,-1.0481;.5273,-1.2359,-.784;.5493,.0818,-1.7721;-2.4335,1.9479,-.695;-1.8093,-.6822,1.5688;-.7803,.4721,3.2488;-.3879,.7476,-2.7767;-.0432,1.6107,-3.0401;-.4017,-2.4109,-.4741;-1.1571,-1.9744,-.0124;-1.1899,.934,-2.2255;-.0002,-2.9983,.1794;-2.309,-.9016,.7462;-3.142,-1.2967,1.0331;-2.539,1.105,-1.154;-2.4599,.4224,-.4516;-.6764,-.4148,2.8809;.1679,-.3863,2.4009; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 683.2121887340 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) -0.0219542303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413276 0.000000 1.400911 2.305207 0.000000 1.395946 2.310151 2.296878 0.000000 1.503379 2.346424 2.381976 2.353653 0.000000 2.142934 2.454331 2.891760 3.224390 1.026441 0.000000 2.137515 3.231121 2.518536 2.841192 1.027816 1.647156 0.000000 4.282139 5.083370 3.177449 5.242039 4.251846 4.348572 3.679589 0.000000 3.791102 3.487055 3.358602 5.164668 3.910279 3.361881 4.160402 3.525869 0.000000 3.881786 3.275096 3.303368 4.953393 4.767091 4.570609 5.208591 4.523729 2.283290 0.000000 3.458122 4.635991 3.334394 4.034336 2.550500 2.956773 1.526739 3.155670 4.790449 6.044501 0.000000 3.690115 5.009772 3.452881 3.983958 3.056247 3.676700 2.072748 3.365513 5.442327 6.433486 0.965954 0.000000 3.486471 3.344181 4.026177 4.674534 2.553482 1.529571 2.966966 4.814117 3.023803 4.723821 3.908758 4.783921 0.000000 3.600625 3.452678 3.802111 4.924814 2.920057 1.994494 3.199481 4.180819 2.143734 4.094240 3.955044 4.822925 0.987099 0.000000 3.591299 4.663659 3.136830 4.391439 2.893958 3.120044 1.989123 2.217401 4.170458 5.508957 0.990799 1.560896 3.857057 3.654799 0.000000 3.764195 3.258272 4.451194 4.901990 3.058734 2.076623 3.687451 5.581181 3.250780 4.698150 4.787543 5.622223 0.966062 1.556796 4.760413 0.000000 4.092092 4.019743 3.676219 5.477231 3.868778 3.239995 3.934328 3.195629 0.987164 3.238302 4.338337 5.077545 2.721184 1.747335 3.667798 3.169811 0.000000 5.045697 4.879591 4.605168 6.434451 4.792285 4.094960 4.836826 3.743684 1.562218 3.689879 5.126214 5.886062 3.319965 2.343482 4.405068 3.673541 0.965526 0.000000 4.279712 5.045493 3.424843 5.334092 3.930077 3.875362 3.311587 0.965491 3.337713 4.783064 2.718064 3.168914 4.170367 3.563089 1.731301 5.006031 2.773122 3.303778 0.000000 3.997901 4.513255 3.242145 5.216744 3.689769 3.432694 3.303796 1.544988 2.392820 4.064018 3.131253 3.735330 3.502034 2.763106 2.240817 4.260188 1.791795 2.371644 0.982631 0.000000 3.630792 2.852365 3.336298 4.821734 4.305265 3.943907 4.837247 4.632077 1.753997 0.965750 5.782915 6.289763 3.913505 3.321859 5.306371 3.798586 2.731134 3.204874 4.696696 3.871318 0.000000 2.782286 1.888533 2.745683 3.926486 3.568686 3.315818 4.216446 4.669056 2.165507 1.534572 5.329350 5.799730 3.562131 3.178366 4.999013 3.432975 3.022996 3.695278 4.710459 3.961834 0.971609 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:-1.5712,-.2259,-.1606;-1.41,-1.5751,.228;-.8381,.0276,-1.3271;-2.9207,.071,-.3594;-1.0576,.6233,.9687;-.2952,.1975,1.5081;-.7273,1.5512,.6752;1.7865,1.6839,-2.0085;2.0294,-1.4017,-.3197;.8987,-2.7459,-1.7784;-.0743,2.8642,.2503;-.6426,3.3393,-.3697;.9178,-.3263,2.2787;1.5799,-.4799,1.5628;.7021,2.5517,-.2801;.732,-1.1969,2.6539;2.4939,-.6282,.081;3.4203,-.8854,.1698;2.0558,1.8446,-1.0954;2.2089,.9514,-.7155;.9846,-2.7199,-.8168;.1207,-2.4085,-.4994; 0.8513164 0.7545052 0.5678871 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= 5.49D-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 -783.595807601513 -783.629473899254 -0.033666297742 -783.629633866302 -0.000159967047 -783.629797427609 -0.000163561308 -783.629806721152 -0.000009293542 -783.629807489689 -0.000000768538 -783.629807525014 -0.000000035325 -783.629807534152 -0.000000009138 -783.629807534154 -0.000000000003 -783.629807534206 -0.000000000051 -783.629807534 10 7.809538544743e+02 -3.225733411225e+03 9.779487240893e+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. PT1611.600S Fri Sep 30 02:47:52 2022 -24.65413 -24.64523 -24.64464 -19.16318 -19.13709 -19.13532 -19.13473 -19.13447 -19.12678 -6.85963 -1.20436 -1.16286 -1.15732 -1.06374 -1.03185 -1.02578 -1.02042 -1.01219 -1.00587 -0.59065 -0.57774 -0.54848 -0.54382 -0.54023 -0.53677 -0.53236 -0.53057 -0.50613 -0.49800 -0.44262 -0.43455 -0.42631 -0.42221 -0.41385 -0.40858 -0.40013 -0.39890 -0.39066 -0.38317 -0.37579 -0.36789 -0.33976 -0.33613 -0.33271 -0.33195 -0.32493 -0.00625 0.02044 0.02495 0.02891 0.06282 0.07214 0.07790 0.08888 0.10754 0.11508 0.13470 0.13699 0.14296 0.14539 0.14749 0.15501 0.16063 0.17315 0.17611 0.18235 0.19227 0.19674 0.20398 0.21039 0.21221 0.21906 0.22972 0.23151 0.23634 0.24301 0.25005 0.26255 0.26517 0.27062 0.27594 0.27825 0.28428 0.28989 0.30000 0.30091 0.30478 0.30775 0.31509 0.32794 0.34562 0.35544 0.36878 0.37314 0.38470 0.39716 0.40895 0.41729 0.43366 0.44960 0.45556 0.46324 0.46697 0.48012 0.49233 0.50329 0.50939 0.51343 0.53100 0.54025 0.54522 0.54900 0.56386 0.58248 0.58738 0.59013 0.60132 0.61585 0.62731 0.62807 0.64397 0.65568 0.65716 0.67535 0.69106 0.69853 0.71377 0.72044 0.74089 0.75489 0.78653 0.79890 0.80262 0.81481 0.82754 0.83170 0.84213 0.85810 0.87429 0.88834 0.88992 0.90070 0.91463 0.92830 0.93523 0.94979 0.96596 0.96710 0.97773 0.98244 1.00054 1.01026 1.01963 1.02496 1.03311 1.04424 1.05195 1.06871 1.07308 1.07688 1.08861 1.09461 1.10806 1.11449 1.12742 1.13797 1.14582 1.15488 1.16584 1.17732 1.18877 1.19221 1.20755 1.22376 1.24445 1.26426 1.26504 1.27242 1.28088 1.28702 1.29329 1.29436 1.30939 1.32562 1.32931 1.33685 1.34608 1.35302 1.37242 1.38421 1.38533 1.39332 1.40123 1.41872 1.42599 1.43835 1.44228 1.45039 1.47394 1.48973 1.50467 1.51187 1.51636 1.53544 1.54057 1.55120 1.56823 1.57652 1.58720 1.60756 1.61719 1.63253 1.63793 1.65010 1.67139 1.67995 1.70180 1.71512 1.73402 1.74761 1.75849 1.77137 1.77713 1.80795 1.84427 1.87139 1.88292 1.90336 1.95181 1.97244 2.01688 2.04164 2.04698 2.10398 2.10716 2.17135 2.18932 2.23406 2.24272 2.26600 2.27393 2.30543 2.34736 2.37764 2.40630 2.50713 2.56781 2.60083 2.60937 2.68073 2.71266 2.72612 2.74970 2.77120 2.78221 2.80152 2.82221 2.83220 2.86050 2.86335 2.91651 2.93858 2.96327 3.01340 3.04589 3.11804 3.14513 3.15311 3.17620 3.19977 3.22073 3.25757 3.28386 3.30771 3.31861 3.33885 3.35438 3.36815 3.38276 3.38715 3.40244 3.41892 3.43830 3.44507 3.46895 3.47337 3.48451 3.49821 3.51121 3.52548 3.55791 3.57727 3.59344 3.65155 3.67794 3.68388 3.72527 3.77426 3.80703 3.83178 3.85062 3.88403 4.01737 4.03407 4.03753 4.04296 4.04669 4.12246 4.12586 4.15819 4.17416 4.18316 4.19899 4.24267 4.26668 4.27892 4.31890 4.34371 4.36236 4.38064 4.39480 4.61808 4.62643 4.63798 4.64212 4.64550 4.65019 4.65618 4.66334 4.67859 4.70046 4.70494 4.71993 4.73933 4.75658 4.76439 4.80067 4.81369 4.84122 4.84838 4.85665 4.87835 4.88000 4.91532 4.93668 4.94517 4.97990 4.98554 5.03927 5.04845 5.05757 5.06426 5.08499 5.12485 5.13753 5.15443 5.16891 5.18144 5.20080 5.21448 5.24193 5.26077 5.27443 5.28571 5.29366 5.29576 5.32222 5.33472 5.35749 5.36645 5.37563 5.39029 5.41149 5.42808 5.44019 5.45174 5.46661 5.47051 5.48744 5.54798 5.55949 5.57684 5.58783 5.59120 5.61432 5.62390 5.62936 5.65474 5.69737 5.70560 5.71581 5.73521 5.74852 5.76106 5.79750 5.81522 5.87200 5.88685 5.92006 5.94002 6.08492 6.36482 6.43954 6.47600 6.49240 6.51322 6.55936 6.64452 6.64702 6.64851 6.65183 6.68084 6.70868 6.72886 6.74975 6.76672 6.78996 6.86896 6.90178 6.90681 6.93462 6.94050 6.95207 6.95808 6.98623 7.00238 7.00589 7.01875 7.03497 7.06333 7.08098 7.13600 7.14253 7.15285 7.22481 7.34903 7.36283 7.41137 7.43465 7.44094 7.64435 8.02887 8.04227 14.37887 14.38789 14.39488 14.39714 14.40397 14.41074 14.41107 14.42443 14.42897 14.43451 14.44171 14.44780 14.45465 14.46367 14.47522 14.50571 14.51141 14.56245 14.66370 14.66583 14.67630 14.69084 14.69397 14.76400 14.94725 15.03981 15.04967 15.05602 15.07035 15.07941 15.98338 19.33315 19.34072 19.35019 19.36041 19.36491 19.38368 19.38948 19.41951 19.43562 19.46660 19.47434 19.51769 19.57303 19.60117 19.61854 50.01326 50.01356 50.02132 50.03683 50.08251 50.12426 66.97654 67.06012 67.07481 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 1.079810 -0.355162 -0.442549 -0.440665 -1.103445 0.666603 0.660685 0.278497 0.506096 0.286884 -0.837375 0.295900 -0.814309 0.502774 0.527754 0.290630 -0.800581 0.305507 -0.752192 0.471624 -0.683595 0.357111 -0.00000 6.6783 -1.2942 -1.5111 6.9683 -67.1788 -60.0955 -54.3572 -12.0010 -3.1577 -6.1811 -6.6350 0.4484 6.1866 -12.0010 -3.1577 -6.1811 73.8812 16.9222 -19.6951 -20.9919 -21.3874 4.0572 9.5082 -22.4769 -23.6826 0.1874 -1010.1884 -988.4905 -403.3512 -93.1012 12.2869 -57.7742 -44.0041 -38.4363 -36.2073 -350.0819 -249.2476 -171.3720 4.9728 12.8087 -12.3183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6298075 RMSD=2.532e-09 Dipole=-2.5681815,-0.277011,0.9186136 Quadrupole=-6.1112532,6.7660462,-0.6547929,-2.4681936,-8.0217439,-4.1016706 PG=C01 [X(B1F3H12O6)] 0 1.4987383797 0.4538731892 0.1065388146 0 1.6489251358 -0.3915090582 1.2290897163 0 0.5160709418 1.4191438333 0.3618196525 0 2.7114853177 1.0664511362 -0.2138636189 0 1.0837828804 -0.4148486723 -1.0481401468 0 0.5272582435 -1.2358870328 -0.784024577 0 0.5493407355 0.0818331225 -1.7720774391 0 -2.4334770516 1.9478515262 -0.6949770529 0 -1.8093404975 -0.6822248528 1.568848495 0 -0.7803384585 0.4720574011 3.2487891731 0 -0.3879161075 0.7476343628 -2.7766616402 0 -0.0431888449 1.6106756984 -3.0400816993 0 -0.4016566082 -2.4108906929 -0.4740724907 0 -1.1571364587 -1.9744338524 -0.0124232053 0 -1.1898778156 0.9339872185 -2.2254690526 0 -0.0001578679 -2.9982510741 0.179442497 0 -2.3089719086 -0.9016235824 0.746214682 0 -3.1419637484 -1.2966966723 1.0330634757 0 -2.5389670944 1.1050168519 -1.1539695612 0 -2.4598851129 0.4223816545 -0.4516026335 0 -0.6763854189 -0.4147919931 2.8808694315 0 0.1679167396 -0.3863205049 2.4009027091