Gaussian 16 GINC-HASSIO LAMSABHI Optimization 6Agua-BF3 CONF49 water EM64L-G16RevC.01 7-Nov-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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8274,-1.2474,1.089;-2.2244,-1.5052,1.8212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359467/Gau-82910.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359467/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF4 #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 CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3899 1.396 1.3895 1.5005 1.0431 1.0364 1.4559 1.4798 0.9633 0.9629 0.9629 0.964 0.9892 0.9946 0.9644 1.6689 1.705 0.9641 1.7504 0.9633 0.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 110.8271 110.064 107.6231 109.9711 107.4854 110.8175 115.6788 114.4374 108.2718 106.8615 105.484 105.1499 105.0176 106.408 104.7492 104.0777 104.7011 100.816 103.1197 104.0368 105.1896 104.1104 104.2613 96.6493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.5231 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 179.302 174.6134 175.5439 173.4972 179.191 180.2324 183.3879 178.8021 174.8695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 169.0023 -64.0849 49.5828 176.4955 -70.6077 56.3051 -82.6067 28.8246 47.9656 159.3969 47.9608 -62.8908 -81.7909 167.3575 -10.4737 97.7199 101.588 -150.2184 29.7908 -76.0907 140.1059 34.2244 37.6929 142.688 -69.6814 35.3137 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 456 302 662.4324204457 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.50D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 44 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00113 0.00232 0.00465 0.00554 0.00772 0.01264 0.01459 0.01550 0.02102 0.02382 0.02582 0.03040 0.03085 0.03383 0.03662 0.04098 0.04828 0.05084 0.05293 0.05837 0.06423 0.06978 0.07151 0.07988 0.08217 0.08596 0.09909 0.10365 0.11245 0.11852 0.12334 0.12861 0.13034 0.14005 0.14341 0.15686 0.16402 0.20956 0.24791 0.25076 0.27112 0.32052 0.39945 0.42491 0.43446 0.44218 0.47522 0.49299 0.50660 0.51030 0.54578 0.54748 0.54839 0.54876 0.55501 0.55815 0.56029 0.68123 1.90305 -2.31174074e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.65965 2.66437 2.64266 2.82464 1.95464 1.93518 2.83288 2.91832 1.83513 1.82483 1.82468 1.82571 1.86396 1.87487 1.82551 3.24144 3.34311 1.83607 3.35925 1.82512 1.85988 1.91901 1.92494 1.88488 1.92194 1.87441 1.93769 2.00240 2.01045 1.90550 1.92224 1.79360 1.84387 1.87220 1.92379 1.84868 1.83305 1.94502 1.74540 1.66215 1.83072 1.94366 1.86184 1.83320 1.80538 3.14738 3.11143 3.08061 2.91762 3.07341 3.12352 3.09646 3.10770 3.08695 3.02784 3.09298 -0.95540 1.02411 -3.02427 -1.07788 1.15694 -1.50825 0.45216 0.79552 2.75594 0.33454 -1.67365 -1.94519 2.32980 0.03362 1.89033 2.00940 -2.41707 0.97343 -0.94498 3.02403 1.10562 0.63871 2.57199 -1.29152 0.64176 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -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 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00009 -0.00014 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00006 0.00002 0.00003 -0.00021 -0.00012 -0.00003 0.00002 -0.00017 -0.00020 -0.00003 -0.00017 0.00003 -0.00009 -0.00016 0.00014 0.00007 0.00001 0.00012 -0.00007 -0.00013 0.00027 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00007 -0.00012 -0.00010 -0.00015 0.00005 0.00006 0.00008 0.00008 -0.00000 -0.00000 0.00003 0.00002 -0.00055 -0.00035 -0.00062 -0.00043 0.00058 0.00030 0.00069 0.00040 -0.00000 0.00004 -0.00001 -0.00005 0.00001 -0.00000 -0.00006 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00005 0.00000 -0.00004 0.00005 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00013 -0.00006 -0.00009 0.00000 -0.00019 -0.00011 -0.00000 -0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00008 -0.00001 -0.00010 -0.00002 -0.00006 0.00002 -0.00008 -0.00012 -0.00007 -0.00012 -0.00006 -0.00011 -0.00005 -0.00002 -0.00005 -0.00002 -0.00007 -0.00009 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00006 0.00005 0.00010 0.00003 0.00008 0.00001 -0.00010 0.00006 -0.00004 -0.00005 0.00007 -0.00002 -0.00006 0.00001 -0.00003 -0.00007 0.00009 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00010 -0.00012 0.00000 0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00004 -0.00010 0.00001 -0.00007 0.00009 -0.00001 0.00003 -0.00009 0.00002 0.00004 -0.00035 -0.00018 -0.00012 0.00003 -0.00036 -0.00031 -0.00003 -0.00018 0.00007 -0.00014 -0.00019 0.00011 0.00015 0.00000 0.00001 -0.00009 -0.00020 0.00029 -0.00008 -0.00013 -0.00008 -0.00013 -0.00004 -0.00009 -0.00012 -0.00014 -0.00015 -0.00016 -0.00002 -0.00004 0.00007 0.00005 0.00003 -0.00005 0.00003 -0.00004 -0.00050 -0.00025 -0.00059 -0.00035 0.00059 0.00020 0.00075 0.00036 2.65961 2.66444 2.64264 2.82458 1.95465 1.93514 2.83281 2.91841 1.83511 1.82483 1.82468 1.82571 1.86398 1.87487 1.82550 3.24133 3.34299 1.83607 3.35931 1.82511 1.85988 1.91901 1.92495 1.88489 1.92190 1.87440 1.93771 2.00244 2.01035 1.90550 1.92217 1.79368 1.84386 1.87224 1.92369 1.84871 1.83308 1.94468 1.74522 1.66203 1.83074 1.94330 1.86153 1.83317 1.80519 3.14745 3.11129 3.08042 2.91774 3.07356 3.12353 3.09647 3.10761 3.08675 3.02813 3.09289 -0.95553 1.02402 -3.02440 -1.07792 1.15684 -1.50838 0.45203 0.79537 2.75577 0.33452 -1.67369 -1.94513 2.32985 0.03364 1.89029 2.00943 -2.41711 0.97293 -0.94523 3.02344 1.10527 0.63929 2.57218 -1.29077 0.64212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001168 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.154442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.4074 1.4099 1.3984 1.4947 1.0343 1.0241 1.4991 1.5443 0.9711 0.9657 0.9656 0.9661 0.9864 0.9921 0.966 1.7153 1.7691 0.9716 1.7776 0.9658 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 109.951 110.2907 107.9959 110.1191 107.3956 111.0214 114.7288 115.1901 109.1771 110.1361 102.7656 105.6461 107.2694 110.2248 105.9217 105.0258 111.4417 100.0043 95.2341 104.8923 111.3634 106.6754 105.0346 103.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 13 11 17 5 5 13 11 6 7 14 15 22 6 7 14 15 13 11 21 19 21 13 11 21 19 9 8 1 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.3314 -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 = 0.0 178.2719 176.5059 167.1676 176.0932 178.9647 177.414 178.0581 176.869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 177.2144 -54.7402 58.6769 -173.2777 -61.7579 66.2875 -86.4166 25.9071 45.5797 157.9035 19.1677 -95.8932 -111.4513 133.4878 1.9262 108.3082 115.1301 -138.4878 55.7734 -54.1433 173.264 63.3473 36.5952 147.364 -73.9985 -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) -0.0205440980 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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8275,-1.2474,1.089;-2.2244,-1.5052,1.8212; 0.000000 1.389918 0.000000 1.395986 2.293556 0.000000 1.389498 2.277654 2.281334 0.000000 1.500522 2.333728 2.336473 2.379966 0.000000 2.167017 3.273511 2.580630 2.782850 1.043060 0.000000 2.147642 2.659967 3.269173 2.662478 1.036386 1.685206 0.000000 3.401972 2.582179 4.690844 3.428830 3.749886 4.700960 3.251710 0.000000 4.095312 5.215322 3.481390 3.527515 4.902377 4.587103 5.579935 6.912817 0.000000 3.875196 5.135482 4.218060 3.057501 3.814923 3.288986 3.956829 5.919623 3.297456 0.000000 3.413992 3.611627 4.672405 3.573961 2.516148 3.015445 1.479811 3.034384 6.703526 4.577264 0.000000 3.742775 4.150600 4.985032 3.565919 2.944120 3.224057 1.986617 3.472764 6.506729 4.032744 0.963982 0.000000 3.433372 4.664144 3.475141 3.781917 2.498878 1.455901 2.982417 6.074212 4.541306 3.034299 4.058363 4.038009 0.000000 3.558716 4.890955 3.625165 3.538837 2.918452 1.964511 3.325497 6.182023 3.919548 2.120393 4.296944 4.075456 0.994603 0.000000 3.458799 3.321389 4.816105 3.549089 2.935085 3.649086 1.987428 2.140189 6.936469 5.061768 0.989170 1.551169 4.837538 5.024283 0.000000 3.652839 4.881544 3.315990 4.150832 2.926925 1.960309 3.629289 6.619077 4.360329 3.568494 4.852049 4.918735 0.964351 1.551639 5.574071 0.000000 3.904384 5.138500 3.172641 3.584132 4.478805 4.014391 5.229420 6.983961 0.962870 3.110655 6.437855 6.285218 3.790058 3.234691 6.785629 3.500224 0.000000 3.083660 4.283467 2.223123 3.012315 3.739591 3.393576 4.573522 6.301163 1.519268 3.285037 5.874219 5.849205 3.439169 3.089422 6.182510 3.124371 0.964088 0.000000 4.022542 3.356208 5.373359 4.014304 4.057365 4.947708 3.342398 0.963261 7.535320 6.141641 2.692124 3.105631 6.261362 6.388538 1.704981 6.902848 7.560964 6.916075 0.000000 4.503727 3.657837 5.790857 4.733344 4.433418 5.369965 3.740892 1.518548 8.254007 6.935784 3.089614 3.684169 6.721962 6.969315 2.166940 7.323913 8.227774 7.519713 0.963320 0.000000 4.182187 5.531581 4.253381 3.601972 4.019945 3.294418 4.325280 6.611075 3.140459 0.962945 5.107945 4.646110 2.659714 1.668901 5.688427 3.025496 2.726926 3.017330 6.859937 7.598259 0.000000 3.938886 5.298423 3.743613 3.396186 4.063225 3.408137 4.558374 6.671970 2.201483 1.536195 5.531712 5.182976 2.908145 2.032588 6.023391 3.007967 1.750420 2.150999 7.051228 7.778973 0.982990 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:-.3327,-.978,.3043;-1.5187,-1.6851,.4633;.7362,-1.6654,.8819;-.084,-.7617,-1.0456;-.4788,.3244,1.035;.3972,.8787,1.1503;-1.2115,.9502,.6535;-3.5094,-.7538,-.8924;3.3403,-1.5197,-1.4241;1.9259,1.4456,-1.7061;-2.2635,1.8299,.0973;-1.871,2.2984,-.6481;1.6084,1.672,1.303;2.0206,1.6898,.398;-2.9324,1.2211,-.3032;2.2135,1.1451,1.8381;3.4635,-1.0251,-.6072;2.7139,-1.2858,-.0599;-4.0105,.0671,-.9457;-4.6979,-.0351,-.2785;2.6876,1.5375,-1.1242;3.0188,.6188,-1.0119; 1.1486484 0.5186673 0.4440307 -24.64770 -24.64420 -24.64328 -19.15193 -19.14206 -19.13849 -19.13724 -19.13645 -19.12758 -6.86005 -1.20676 -1.16169 -1.15905 -1.05723 -1.03724 -1.03319 -1.02581 -1.01703 -1.00848 -0.58726 -0.57482 -0.54447 -0.54351 -0.54292 -0.54178 -0.53476 -0.53180 -0.50813 -0.49933 -0.44309 -0.43053 -0.42512 -0.41980 -0.41606 -0.40804 -0.40314 -0.40146 -0.39074 -0.38629 -0.37200 -0.36396 -0.33820 -0.33658 -0.33332 -0.33315 -0.32534 -0.00787 0.01107 0.02623 0.03159 0.06715 0.07139 0.08172 0.10060 0.10273 0.11880 0.12634 0.13028 0.14336 0.14396 0.15193 0.15578 0.15678 0.16544 0.17246 0.17551 0.18181 0.19120 0.19685 0.20980 0.21267 0.22342 0.22921 0.23564 0.24463 0.24979 0.25194 0.26770 0.27088 0.27430 0.27632 0.28721 0.29125 0.29555 0.29728 0.30540 0.31504 0.32515 0.32963 0.34080 0.35150 0.36110 0.37475 0.38791 0.39500 0.39995 0.42243 0.44188 0.46425 0.48040 0.49357 0.50728 0.51111 0.53244 0.53548 0.54303 0.55213 0.55763 0.56665 0.57584 0.58308 0.60096 0.62170 0.64932 0.65960 0.67296 0.69590 0.75192 0.92328 0.92738 0.94349 0.95554 0.95621 0.96427 0.98352 0.99162 0.99634 1.00668 1.01379 1.02059 1.04166 1.05296 1.06906 1.08603 1.09838 1.10374 1.11750 1.15369 1.20400 1.22864 1.24696 1.26405 1.27891 1.29071 1.30155 1.32255 1.32633 1.34295 1.34496 1.36123 1.37958 1.38715 1.38791 1.39580 1.40719 1.41074 1.41994 1.43668 1.44946 1.46011 1.46853 1.49702 1.53040 1.54562 1.55580 1.57973 1.59115 1.61452 1.63074 1.63853 1.64026 1.66059 1.68151 1.70759 1.73946 1.74443 1.78833 1.81497 1.88143 1.96493 1.98267 1.99845 2.00775 2.01124 2.02398 2.03649 2.06222 2.08883 2.11886 2.15343 2.27574 2.30193 2.32896 2.34769 2.35483 2.37029 2.39963 2.45504 2.59678 2.62583 2.64117 2.64861 2.67670 2.68383 2.71484 2.76380 2.76968 2.81969 2.85736 2.89546 3.07437 3.08726 3.09041 3.09409 3.12246 3.13001 3.15334 3.16750 3.17797 3.20726 3.22345 3.27701 3.29601 3.30612 3.31549 3.32570 3.33875 3.46283 3.57266 3.64604 3.67856 3.70178 3.71950 3.77673 3.80088 3.80374 3.80990 3.82363 3.83059 3.84164 3.87539 3.88403 3.88699 3.90354 3.91289 3.92466 3.93991 3.96965 3.98038 4.10090 4.26070 4.28068 4.39807 4.64568 4.66190 4.97881 4.98511 4.99665 4.99875 5.01861 5.09899 5.34991 5.37907 5.38365 5.38839 5.41284 5.59103 5.59864 5.61458 5.65320 5.65904 5.67687 5.83151 6.30166 6.32099 6.34730 6.38758 6.41476 6.44696 6.45394 6.58222 6.61786 14.56586 49.86281 49.87692 49.88919 49.91732 49.93838 49.96703 66.82996 66.84057 66.84784 1-A. -1.7706 1.3591 -2.1754 3.1168 -54.6207 -70.0298 -60.6471 -5.5152 -0.9954 1.1061 7.1452 -8.2639 1.1188 -5.5152 -0.9954 1.1061 -113.9212 -12.0410 -4.3228 -9.8447 -36.1081 20.1500 27.5670 -3.7829 -25.1483 17.5708 -1764.7638 -722.8532 -323.5161 23.1496 -71.7912 -59.0680 -16.5020 -19.1481 1.9322 -480.5678 -377.8982 -174.2641 60.2478 13.5763 -20.2332 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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; 0.000000 1.407429 0.000000 1.409923 2.307148 0.000000 1.398434 2.302509 2.302154 0.000000 1.494733 2.348397 2.341416 2.385265 0.000000 2.144207 3.281290 2.626054 2.706724 1.034349 0.000000 2.141470 2.610276 3.267682 2.739625 1.024051 1.677632 0.000000 2.948306 1.908145 4.150601 3.334041 3.317033 4.292578 2.919748 0.000000 4.093635 5.078826 3.293418 3.684146 5.064357 4.854719 5.884285 6.699314 0.000000 4.015346 5.310314 4.186260 3.143684 4.161980 3.559120 4.564806 6.293591 3.489949 0.000000 3.473727 3.538002 4.734870 3.789733 2.567493 3.088334 1.544309 2.914032 7.241869 5.542656 0.000000 3.885292 4.121864 5.177529 3.870309 3.054453 3.363496 2.084592 3.460079 7.326261 5.227489 0.966124 0.000000 3.440173 4.710777 3.581724 3.668059 2.533335 1.499095 3.020469 5.737214 4.943301 3.106140 4.181789 4.221686 0.000000 3.499498 4.873744 3.535422 3.413587 2.981462 2.028469 3.529760 5.994633 4.219607 2.196611 4.714769 4.643892 0.992140 0.000000 3.465830 3.171635 4.803715 3.754095 2.937189 3.667894 2.007729 2.094325 7.351857 5.954578 0.986367 1.555740 4.911560 5.354588 0.000000 3.895334 5.134460 3.729207 4.328391 3.012788 2.044929 3.634907 6.322092 5.087727 3.746297 4.866946 5.022004 0.966016 1.563127 5.594308 0.000000 3.726264 4.855870 2.821625 3.528223 4.482050 4.157692 5.363205 6.539273 0.965659 3.187080 6.790206 6.912365 4.137297 3.462110 7.002611 4.188320 0.000000 2.857968 3.935819 1.862137 2.890998 3.713241 3.548560 4.623974 5.680561 1.537207 3.387205 6.079566 6.298617 3.840715 3.342024 6.238252 3.925915 0.971607 0.000000 3.748112 2.847526 5.026063 3.999779 3.870952 4.793499 3.243556 0.971107 7.519034 6.773402 2.738663 3.197702 6.184488 6.490267 1.769097 6.826799 7.351373 6.523276 0.000000 4.361885 3.302032 5.535159 4.812545 4.407358 5.372945 3.798733 1.535556 8.224867 7.636994 3.234355 3.826583 6.801299 7.192756 2.303765 7.367122 8.030682 7.156997 0.965812 0.000000 4.108660 5.485120 4.005917 3.521822 4.153848 3.414489 4.710754 6.667828 3.269877 0.965581 5.847197 5.640419 2.705915 1.715294 6.330696 3.139503 2.756511 3.052585 7.212263 8.018884 0.000000 3.792358 5.137173 3.427863 3.282576 4.122916 3.518315 4.825467 6.518673 2.312468 1.547270 6.101094 6.015467 3.081642 2.166954 6.481787 3.372238 1.777638 2.168896 7.169227 7.946747 0.984206 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:-.2999,-.7535,.2633;-1.4792,-1.5083,.4062;.7405,-1.34,1.0126;.0641,-.6733,-1.0846;-.5497,.6056,.833;.2699,1.2365,.8224;-1.3589,1.0989,.4451;-3.1674,-1.049,-.3554;3.4384,-2.1052,-.7144;2.559,1.0583,-1.8971;-2.6268,1.8018,-.0872;-2.423,2.2862,-.8979;1.4471,2.1639,.7843;2.0837,1.8043,.1136;-3.1951,1.0451,-.3651;1.9143,2.1454,1.6296;3.3545,-1.4121,-.0472;2.4554,-1.5113,.3074;-3.9149,-.5354,-.7024;-4.6465,-.7244,-.1008;3.0928,1.124,-1.0952;3.2164,.1952,-.7939; 1.2296096 0.5176357 0.4280433 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.41D-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 -6.96600854e-01 5.34704374e-01 -8.55876432e-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 -0.001742291 -0.003758215 -0.006983032 0.007400732 0.005967364 -0.002367177 0.000392805 -0.007882919 0.005274550 -0.008105426 0.005610609 0.004444247 -0.000953504 -0.000146175 -0.001929686 0.003036152 0.002797410 0.000824514 0.001801761 -0.002429630 0.003118068 0.001421946 -0.002020428 0.004240584 -0.000275240 0.001981418 0.003338966 -0.000631276 0.003361914 -0.000443382 -0.000272711 0.000635151 -0.002490536 -0.002705354 0.000571414 -0.000097832 -0.001786155 -0.001207606 -0.001385928 -0.000237487 -0.000488600 0.000026917 0.000206593 0.000497288 0.000093618 0.000781169 -0.002621568 0.000292355 -0.002058879 -0.002267136 0.000124389 0.004997409 0.000804260 -0.003591962 -0.002014001 0.001064210 -0.000836070 0.002229691 0.001072160 -0.002683007 -0.002367019 -0.000821779 -0.000591946 0.000881085 -0.000719140 0.001622349 0.008105426 0.002933818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588537459409 -783.588537851304 -0.000000391895 -783.588537853096 -0.000000001792 -783.588537855170 -0.000000002074 -783.588537855265 -0.000000000095 -783.588537855 5 7.810556545263e+02 -3.184666723694e+03 9.572256217959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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) PT44706.400S Mon Nov 7 20:19:39 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896290 -0.415375 -0.428622 -0.388360 -0.931961 0.611258 0.583527 0.326527 0.309877 0.310711 -0.749922 0.322925 -0.779110 0.461410 0.450220 0.326389 -0.632764 0.332202 -0.624393 0.318192 -0.718531 0.419512 -0.00000 -24.65746 -24.65691 -24.64883 -19.16606 -19.13762 -19.13674 -19.13512 -19.13302 -19.12674 -6.87400 -1.21238 -1.17063 -1.16471 -1.06623 -1.03101 -1.02752 -1.02102 -1.01550 -1.00692 -0.59871 -0.58535 -0.54992 -0.54433 -0.54268 -0.53967 -0.53397 -0.53259 -0.50971 -0.50511 -0.44410 -0.43221 -0.43139 -0.42141 -0.41540 -0.40781 -0.40594 -0.40367 -0.39123 -0.38806 -0.38022 -0.36868 -0.34161 -0.33582 -0.33182 -0.32983 -0.32534 -0.00547 0.01349 0.02605 0.03309 0.06640 0.07199 0.08477 0.10549 0.10749 0.12046 0.12760 0.13633 0.14213 0.14614 0.15038 0.15522 0.16560 0.16774 0.17369 0.17997 0.18135 0.18706 0.19517 0.20636 0.21380 0.21624 0.22633 0.23451 0.24570 0.24899 0.25113 0.25325 0.26433 0.27060 0.27673 0.27975 0.28885 0.29477 0.29795 0.30419 0.31223 0.31779 0.33772 0.34210 0.34664 0.36152 0.36860 0.38277 0.39526 0.41844 0.42101 0.43146 0.47054 0.47544 0.49877 0.50213 0.51189 0.51772 0.52249 0.53550 0.55116 0.56438 0.56798 0.57621 0.58608 0.59775 0.61884 0.65056 0.65516 0.67332 0.69019 0.76205 0.92035 0.93016 0.95352 0.95767 0.96250 0.97808 0.98740 0.99284 1.00425 1.01120 1.01370 1.02499 1.04108 1.07646 1.08135 1.08793 1.09221 1.10028 1.11762 1.15818 1.21269 1.23363 1.24470 1.25844 1.27458 1.28366 1.29423 1.31357 1.32253 1.33629 1.33653 1.35992 1.36196 1.36695 1.37936 1.38831 1.39527 1.40176 1.41868 1.42813 1.43885 1.45322 1.46142 1.47725 1.51108 1.51624 1.54021 1.56029 1.58073 1.61156 1.62801 1.63020 1.63373 1.65275 1.68762 1.73169 1.74586 1.74960 1.78950 1.82188 1.87531 1.95547 1.97389 2.00860 2.01042 2.01427 2.03139 2.04064 2.05753 2.08802 2.19955 2.21130 2.27410 2.28179 2.31254 2.33367 2.36293 2.37570 2.39324 2.42764 2.59472 2.60277 2.60895 2.63238 2.64518 2.68195 2.70030 2.73393 2.74006 2.79120 2.83332 2.87092 3.07905 3.08237 3.09046 3.09783 3.11858 3.12756 3.14459 3.16195 3.17276 3.20488 3.22009 3.25904 3.29348 3.29716 3.30400 3.32496 3.32912 3.45355 3.59454 3.66401 3.68851 3.70581 3.72169 3.77331 3.79006 3.79595 3.79897 3.81428 3.82602 3.83670 3.86986 3.87722 3.88941 3.90138 3.90504 3.91194 3.92439 3.95668 3.96092 4.08180 4.23428 4.25294 4.37776 4.64147 4.65021 4.98293 4.98864 4.99245 4.99943 5.01598 5.07343 5.34036 5.36900 5.37688 5.39874 5.41235 5.54137 5.61378 5.63008 5.64511 5.65466 5.67130 5.77653 6.29519 6.31890 6.35060 6.40042 6.42411 6.46842 6.47997 6.56945 6.68321 14.53740 49.86300 49.87181 49.88462 49.90561 49.92581 49.95138 66.82055 66.83364 66.84391 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 0.923686 -0.429931 -0.414007 -0.371375 -0.894392 0.587966 0.586969 0.335969 0.322013 0.306534 -0.739725 0.327514 -0.770379 0.457426 0.425812 0.331084 -0.678522 0.335751 -0.665136 0.323753 -0.718403 0.417393 -0.00000 -7.19452945e-01 6.32222185e-01 -4.10171702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8287 1.6069 -1.0426 2.6482 -58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864 1.3861 -2.2475 0.8614 -4.4043 -3.6151 1.7864 -107.5418 -20.8088 -1.9866 5.3774 -32.6794 12.2164 21.9152 16.1357 -14.0632 36.7299 -1925.3722 -717.3100 -233.2226 9.2825 -105.7339 -61.7939 1.8362 -13.6999 2.7541 -430.3118 -377.8603 -134.4754 29.3583 19.0329 -0.5692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5885379 7.901E-9 8.598E-6 -1.5354853,-2.5021388,4.0376241,-1.2721665,-2.7614406,-0.3713374 C01 [X(B1F3H12O6)] -0.3520665 0.6068381 -0.7702953 -0.000013425 0.000013229 -0.000036687 0.000001196 -0.000006502 0.000003587 -0.000000864 -0.000019539 0.000016222 0.000008032 -0.000003871 0.000002378 0.000008491 0.000000201 0.000009635 -0.000003830 -0.000004666 0.000000017 -0.000007066 0.000005748 0.000007174 -0.000000035 -0.000006728 0.000001699 -0.000011088 -0.000005172 -0.000005562 0.000001661 0.000002636 -0.000006314 0.000010624 0.000007375 0.000001192 0.000003898 0.000002147 0.000006032 -0.000007438 0.000010410 0.000007348 0.000002065 0.000002647 -0.000013762 0.000005611 0.000003694 0.000003521 -0.000004819 0.000006735 -0.000006347 0.000006412 -0.000010101 0.000004236 -0.000000993 -0.000004855 -0.000006649 0.000014237 0.000005382 0.000009493 0.000003861 -0.000003225 0.000004126 -0.000014047 -0.000001093 0.000007598 -0.000002484 0.000005549 -0.000008935 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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; Gaussian 16 GINC-HASSIO LAMSABHI Optimization 6Agua-BF3 CONF49 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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; Optimization 6Agua-BF3 CONF49 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/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.4074 1.4099 1.3984 1.4947 1.0343 1.0241 1.4991 1.5443 0.9711 0.9657 0.9656 0.9661 0.9864 0.9921 0.966 1.7153 1.7691 0.9716 1.7776 0.9658 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 109.951 110.2907 107.9959 110.1191 107.3956 111.0214 114.7288 115.1901 109.1771 110.1361 102.7656 105.6461 107.2694 110.2248 105.9217 105.0258 111.4417 100.0043 95.2341 104.8923 111.3634 106.6754 105.0346 103.4405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3314 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 178.2719 176.5059 167.1676 176.0932 178.9647 177.414 178.0581 176.869 173.4827 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 177.2144 -54.7402 58.6769 -173.2777 -61.7579 66.2875 -86.4166 25.9071 45.5797 157.9035 19.1677 -95.8932 -111.4513 133.4878 1.9262 108.3082 115.1301 -138.4878 55.7734 -54.1433 173.264 63.3473 36.5952 147.364 -73.9985 36.7703 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. 0.00044 0.00097 0.00173 0.00323 0.00457 0.00582 0.00777 0.00782 0.00845 0.01021 0.01049 0.01117 0.01211 0.01294 0.01384 0.01748 0.02006 0.02133 0.02277 0.02346 0.02440 0.02580 0.02815 0.03398 0.03469 0.03788 0.04291 0.04722 0.05150 0.06008 0.06807 0.07461 0.07568 0.08230 0.08676 0.08856 0.09530 0.11083 0.12567 0.14638 0.18249 0.19395 0.27786 0.28400 0.33063 0.34933 0.35562 0.39514 0.43332 0.45313 0.46226 0.49308 0.49634 0.52364 0.52412 0.52526 0.52593 0.52596 0.70260 1.58385 Angle between quadratic step and forces= 61.65 degrees. 1 2 0.00052365 0.00000056 0.00000057 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.65965 2.66437 2.64266 2.82464 1.95464 1.93518 2.83288 2.91832 1.83513 1.82483 1.82468 1.82571 1.86396 1.87487 1.82551 3.24144 3.34311 1.83607 3.35925 1.82512 1.85988 1.91901 1.92494 1.88488 1.92194 1.87441 1.93769 2.00240 2.01045 1.90550 1.92224 1.79360 1.84387 1.87220 1.92379 1.84868 1.83305 1.94502 1.74540 1.66215 1.83072 1.94366 1.86184 1.83320 1.80538 3.14738 3.11143 3.08061 2.91762 3.07341 3.12352 3.09646 3.10770 3.08695 3.02784 3.09298 -0.95540 1.02411 -3.02427 -1.07788 1.15694 -1.50825 0.45216 0.79552 2.75594 0.33454 -1.67365 -1.94519 2.32980 0.03362 1.89033 2.00940 -2.41707 0.97343 -0.94498 3.02403 1.10562 0.63871 2.57199 -1.29152 0.64176 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -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 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00012 -0.00001 -0.00015 0.00009 0.00001 -0.00035 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00020 0.00014 0.00001 0.00033 -0.00000 -0.00000 -0.00004 -0.00001 0.00003 -0.00007 0.00004 0.00005 -0.00001 -0.00017 -0.00001 -0.00030 0.00018 0.00001 0.00023 -0.00010 0.00001 0.00001 -0.00194 -0.00023 -0.00046 0.00001 -0.00055 -0.00069 -0.00003 -0.00033 0.00010 -0.00006 -0.00004 -0.00003 0.00041 -0.00004 -0.00008 -0.00013 -0.00020 0.00057 0.00008 -0.00010 0.00009 -0.00009 0.00012 -0.00006 -0.00029 -0.00030 -0.00043 -0.00044 -0.00067 -0.00079 -0.00041 -0.00053 0.00023 -0.00006 -0.00001 -0.00029 0.00010 0.00051 0.00014 0.00055 -0.00013 -0.00092 0.00060 -0.00020 0.00001 0.00012 -0.00001 -0.00015 0.00009 0.00001 -0.00035 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00020 0.00014 0.00001 0.00033 -0.00000 -0.00000 -0.00004 -0.00001 0.00003 -0.00007 0.00004 0.00005 -0.00001 -0.00017 -0.00001 -0.00030 0.00018 0.00001 0.00023 -0.00010 0.00001 0.00001 -0.00194 -0.00023 -0.00046 0.00001 -0.00055 -0.00069 -0.00003 -0.00033 0.00010 -0.00006 -0.00004 -0.00003 0.00041 -0.00004 -0.00008 -0.00013 -0.00020 0.00057 0.00008 -0.00010 0.00009 -0.00009 0.00012 -0.00006 -0.00029 -0.00030 -0.00043 -0.00044 -0.00067 -0.00079 -0.00041 -0.00053 0.00023 -0.00006 -0.00001 -0.00029 0.00010 0.00051 0.00014 0.00054 -0.00013 -0.00092 0.00060 -0.00020 2.65966 2.66449 2.64265 2.82449 1.95472 1.93519 2.83253 2.91829 1.83513 1.82483 1.82469 1.82571 1.86396 1.87484 1.82550 3.24164 3.34324 1.83608 3.35957 1.82512 1.85988 1.91897 1.92493 1.88491 1.92187 1.87445 1.93774 2.00239 2.01027 1.90549 1.92194 1.79378 1.84389 1.87244 1.92369 1.84870 1.83306 1.94308 1.74517 1.66168 1.83073 1.94311 1.86115 1.83317 1.80504 3.14747 3.11137 3.08057 2.91760 3.07381 3.12349 3.09638 3.10757 3.08674 3.02841 3.09306 -0.95550 1.02420 -3.02435 -1.07776 1.15688 -1.50855 0.45187 0.79509 2.75550 0.33387 -1.67444 -1.94560 2.32927 0.03384 1.89028 2.00939 -2.41736 0.97353 -0.94447 3.02416 1.10616 0.63858 2.57106 -1.29092 0.64156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002215 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.717615e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 662.8065398074 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) -0.0203852175 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407429 0.000000 1.409923 2.307148 0.000000 1.398434 2.302509 2.302154 0.000000 1.494733 2.348397 2.341416 2.385265 0.000000 2.144207 3.281290 2.626054 2.706724 1.034349 0.000000 2.141470 2.610276 3.267682 2.739625 1.024051 1.677632 0.000000 2.948306 1.908145 4.150601 3.334041 3.317033 4.292578 2.919748 0.000000 4.093635 5.078826 3.293418 3.684146 5.064357 4.854719 5.884285 6.699314 0.000000 4.015346 5.310314 4.186260 3.143684 4.161980 3.559120 4.564806 6.293591 3.489949 0.000000 3.473727 3.538002 4.734870 3.789733 2.567493 3.088334 1.544309 2.914032 7.241869 5.542656 0.000000 3.885292 4.121864 5.177529 3.870309 3.054453 3.363496 2.084592 3.460079 7.326261 5.227489 0.966124 0.000000 3.440173 4.710777 3.581724 3.668059 2.533335 1.499095 3.020469 5.737214 4.943301 3.106140 4.181789 4.221686 0.000000 3.499498 4.873744 3.535422 3.413587 2.981462 2.028469 3.529760 5.994633 4.219607 2.196611 4.714769 4.643892 0.992140 0.000000 3.465830 3.171635 4.803715 3.754095 2.937189 3.667894 2.007729 2.094325 7.351857 5.954578 0.986367 1.555740 4.911560 5.354588 0.000000 3.895334 5.134460 3.729207 4.328391 3.012788 2.044929 3.634907 6.322092 5.087727 3.746297 4.866946 5.022004 0.966016 1.563127 5.594308 0.000000 3.726264 4.855870 2.821625 3.528223 4.482050 4.157692 5.363205 6.539273 0.965659 3.187080 6.790206 6.912365 4.137297 3.462110 7.002611 4.188320 0.000000 2.857968 3.935819 1.862137 2.890998 3.713241 3.548560 4.623974 5.680561 1.537207 3.387205 6.079566 6.298617 3.840715 3.342024 6.238252 3.925915 0.971607 0.000000 3.748112 2.847526 5.026063 3.999779 3.870952 4.793499 3.243556 0.971107 7.519034 6.773402 2.738663 3.197702 6.184488 6.490267 1.769097 6.826799 7.351373 6.523276 0.000000 4.361885 3.302032 5.535159 4.812545 4.407358 5.372945 3.798733 1.535556 8.224867 7.636994 3.234355 3.826583 6.801299 7.192756 2.303765 7.367122 8.030682 7.156997 0.965812 0.000000 4.108660 5.485120 4.005917 3.521822 4.153848 3.414489 4.710754 6.667828 3.269877 0.965581 5.847197 5.640419 2.705915 1.715294 6.330696 3.139503 2.756511 3.052585 7.212263 8.018884 0.000000 3.792358 5.137173 3.427863 3.282576 4.122916 3.518315 4.825467 6.518673 2.312468 1.547270 6.101094 6.015467 3.081642 2.166954 6.481787 3.372238 1.777638 2.168896 7.169227 7.946747 0.984206 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:-.2999,-.7535,.2633;-1.4792,-1.5083,.4062;.7405,-1.34,1.0126;.0641,-.6733,-1.0846;-.5497,.6056,.833;.2699,1.2365,.8224;-1.3589,1.0989,.4451;-3.1674,-1.049,-.3554;3.4384,-2.1052,-.7144;2.559,1.0583,-1.8971;-2.6268,1.8018,-.0872;-2.423,2.2862,-.8979;1.4471,2.1639,.7843;2.0837,1.8043,.1136;-3.1951,1.0451,-.3651;1.9143,2.1454,1.6296;3.3545,-1.4121,-.0472;2.4554,-1.5113,.3074;-3.9149,-.5354,-.7024;-4.6465,-.7244,-.1008;3.0928,1.124,-1.0952;3.2164,.1952,-.7939; 1.2296096 0.5176357 0.4280433 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.41D-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 -783.588537855262 -783.588537855 1 7.810556571607e+02 -3.184666720408e+03 9.572256158760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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= 3303014400 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= 3.06D+01 1.00D+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= 1.90D+00 1.51D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.08D-02 2.36D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.11D-05 1.19D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.87D-07 3.70D-05. 42 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.41D-10 1.76D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.32D-13 4.84D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.66D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.316 0.298 81.205 0.335 -0.385 76.518 79.878 0.423 75.712 0.274 -0.819 73.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8569.900S Mon Nov 7 20:37:39 2022 -24.65746 -24.65691 -24.64883 -19.16605 -19.13762 -19.13674 -19.13512 -19.13302 -19.12674 -6.87400 -1.21238 -1.17063 -1.16471 -1.06623 -1.03101 -1.02752 -1.02102 -1.01550 -1.00692 -0.59871 -0.58535 -0.54992 -0.54433 -0.54268 -0.53967 -0.53397 -0.53259 -0.50971 -0.50511 -0.44410 -0.43221 -0.43139 -0.42141 -0.41540 -0.40781 -0.40594 -0.40367 -0.39123 -0.38806 -0.38022 -0.36868 -0.34162 -0.33582 -0.33182 -0.32983 -0.32534 -0.00547 0.01349 0.02605 0.03309 0.06640 0.07199 0.08477 0.10549 0.10749 0.12046 0.12760 0.13633 0.14213 0.14614 0.15038 0.15522 0.16560 0.16774 0.17369 0.17997 0.18135 0.18706 0.19517 0.20636 0.21380 0.21624 0.22633 0.23451 0.24570 0.24899 0.25113 0.25325 0.26433 0.27060 0.27673 0.27975 0.28885 0.29477 0.29795 0.30419 0.31223 0.31779 0.33772 0.34210 0.34664 0.36152 0.36860 0.38277 0.39526 0.41844 0.42101 0.43146 0.47054 0.47544 0.49877 0.50213 0.51189 0.51772 0.52249 0.53550 0.55116 0.56438 0.56798 0.57621 0.58608 0.59775 0.61884 0.65056 0.65516 0.67332 0.69019 0.76205 0.92035 0.93016 0.95352 0.95767 0.96250 0.97808 0.98740 0.99284 1.00425 1.01120 1.01370 1.02499 1.04108 1.07646 1.08135 1.08793 1.09221 1.10028 1.11762 1.15818 1.21269 1.23363 1.24470 1.25844 1.27458 1.28366 1.29423 1.31357 1.32253 1.33629 1.33653 1.35992 1.36196 1.36695 1.37936 1.38831 1.39527 1.40176 1.41868 1.42813 1.43885 1.45322 1.46142 1.47725 1.51108 1.51624 1.54021 1.56029 1.58073 1.61156 1.62801 1.63020 1.63373 1.65275 1.68762 1.73169 1.74586 1.74960 1.78950 1.82188 1.87531 1.95547 1.97389 2.00860 2.01042 2.01427 2.03139 2.04064 2.05753 2.08802 2.19955 2.21130 2.27410 2.28179 2.31254 2.33367 2.36293 2.37570 2.39324 2.42764 2.59472 2.60277 2.60895 2.63238 2.64518 2.68195 2.70030 2.73393 2.74006 2.79120 2.83332 2.87092 3.07905 3.08237 3.09046 3.09783 3.11858 3.12756 3.14459 3.16195 3.17276 3.20488 3.22009 3.25904 3.29348 3.29716 3.30400 3.32496 3.32912 3.45355 3.59454 3.66401 3.68851 3.70581 3.72169 3.77331 3.79006 3.79595 3.79897 3.81428 3.82602 3.83670 3.86986 3.87722 3.88941 3.90138 3.90504 3.91194 3.92439 3.95668 3.96092 4.08180 4.23428 4.25294 4.37776 4.64147 4.65021 4.98293 4.98864 4.99245 4.99943 5.01598 5.07343 5.34036 5.36900 5.37688 5.39874 5.41235 5.54137 5.61378 5.63008 5.64511 5.65466 5.67130 5.77653 6.29519 6.31890 6.35060 6.40042 6.42411 6.46842 6.47997 6.56945 6.68321 14.53740 49.86300 49.87181 49.88462 49.90561 49.92581 49.95138 66.82054 66.83364 66.84391 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 0.923686 -0.429931 -0.414008 -0.371375 -0.894391 0.587966 0.586969 0.335969 0.322013 0.306534 -0.739726 0.327514 -0.770379 0.457427 0.425812 0.331084 -0.678521 0.335751 -0.665136 0.323753 -0.718402 0.417392 -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 0.923686 -0.429931 -0.414008 -0.371375 0.280543 0.013601 0.018132 -0.020757 -0.005414 0.005524 -0.00000 -7.19451938e-01 6.32222180e-01 -4.10171607e-01 8.53155706e+01 2.98274821e-01 8.12047093e+01 3.34841997e-01 -3.85129973e-01 7.65177995e+01 -4.2637 -0.0009 -0.0007 0.0001 11.9726 15.8471 29.5107 32.9473 39.2177 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5885379 6.143E-9 8.592E-6 0.1593439 0.178495 -783.4100429 -783.4090987 -783.4773578 -1.5354827,-2.5021266,4.0376093,-1.2721613,-2.7614427,-0.3713448 C01 [X(B1F3H12O6)] -0.3520669 0.6068374 -0.7702948 2.2870228 0.0360568 0.0052518 0.0632814 2.3146752 -0.0014939 0.0577264 0.0344363 2.4268842 -0.9997201 -0.3788805 0.0871136 -0.3884253 -0.9972767 0.1493006 0.060549 0.1248424 -0.6690854 -0.6812886 0.1018628 -0.0561449 0.1008295 -1.0145112 0.3954022 -0.0567383 0.3911181 -0.9963462 -0.96642 0.2446822 0.2417134 0.2310261 -0.7624125 -0.1633871 0.205635 -0.1544783 -0.7710935 -1.0609221 -0.3414028 -0.2007218 -0.3555295 -1.4110399 0.1403917 -0.1866415 0.1365633 -1.4908488 1.0624499 0.7066493 -0.0502809 0.6903108 1.1245434 -0.0160462 -0.0594957 -0.0210426 0.3369983 0.4059005 -0.1705268 0.1232824 -0.1530165 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0.0368979 -0.1386369 -0.0112871 0.4009813 -0.0960163 -0.134238 -0.1388555 0.5915928 -0.7332597 -0.1997512 -0.0825216 -0.1922133 -0.9905773 -0.0612146 -0.0703832 -0.0753945 -0.8824506 0.301561 0.0143777 0.0291202 0.0386605 0.4220521 0.0091313 -0.0125597 0.0121152 0.4073786 -1.0877582 0.0872119 0.0303554 0.0841685 -0.6534798 0.011988 0.0212275 0.0483245 -1.1809313 0.7947331 -0.0499194 0.3000536 -0.065368 0.3633835 -0.089243 0.2900115 -0.0659179 0.6533848 80.2774906|3.314809|81.0907655|0.1493269|-2.8684111|81.6698234 -0.000013329 0.000013175 -0.000036863 0.000001177 -0.000006513 0.000003594 -0.000000857 -0.000019562 0.000016234 0.000007938 -0.000003818 0.000002437 0.000008351 0.000000250 0.000009607 -0.000003675 -0.000004531 0.000000019 -0.000007019 0.000005613 0.000007356 -0.000000043 -0.000006668 0.000001654 -0.000011066 -0.000005218 -0.000005617 0.000001699 0.000002461 -0.000006288 0.000010677 0.000007204 0.000001014 0.000003713 0.000002190 0.000006055 -0.000007455 0.000010413 0.000007191 0.000001974 0.000002681 -0.000013593 0.000005770 0.000003874 0.000003640 -0.000004776 0.000006665 -0.000006342 0.000006480 -0.000010006 0.000004232 -0.000001055 -0.000004910 -0.000006554 0.000014254 0.000005302 0.000009489 0.000003824 -0.000003232 0.000004152 -0.000013923 -0.000000929 0.000007620 -0.000002659 0.000005557 -0.000009035 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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; Gaussian 16 7-Nov-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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; 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 CONF49 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 46 662.8065398074 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) -0.0203852175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407429 0.000000 1.409923 2.307148 0.000000 1.398434 2.302509 2.302154 0.000000 1.494733 2.348397 2.341416 2.385265 0.000000 2.144207 3.281290 2.626054 2.706724 1.034349 0.000000 2.141470 2.610276 3.267682 2.739625 1.024051 1.677632 0.000000 2.948306 1.908145 4.150601 3.334041 3.317033 4.292578 2.919748 0.000000 4.093635 5.078826 3.293418 3.684146 5.064357 4.854719 5.884285 6.699314 0.000000 4.015346 5.310314 4.186260 3.143684 4.161980 3.559120 4.564806 6.293591 3.489949 0.000000 3.473727 3.538002 4.734870 3.789733 2.567493 3.088334 1.544309 2.914032 7.241869 5.542656 0.000000 3.885292 4.121864 5.177529 3.870309 3.054453 3.363496 2.084592 3.460079 7.326261 5.227489 0.966124 0.000000 3.440173 4.710777 3.581724 3.668059 2.533335 1.499095 3.020469 5.737214 4.943301 3.106140 4.181789 4.221686 0.000000 3.499498 4.873744 3.535422 3.413587 2.981462 2.028469 3.529760 5.994633 4.219607 2.196611 4.714769 4.643892 0.992140 0.000000 3.465830 3.171635 4.803715 3.754095 2.937189 3.667894 2.007729 2.094325 7.351857 5.954578 0.986367 1.555740 4.911560 5.354588 0.000000 3.895334 5.134460 3.729207 4.328391 3.012788 2.044929 3.634907 6.322092 5.087727 3.746297 4.866946 5.022004 0.966016 1.563127 5.594308 0.000000 3.726264 4.855870 2.821625 3.528223 4.482050 4.157692 5.363205 6.539273 0.965659 3.187080 6.790206 6.912365 4.137297 3.462110 7.002611 4.188320 0.000000 2.857968 3.935819 1.862137 2.890998 3.713241 3.548560 4.623974 5.680561 1.537207 3.387205 6.079566 6.298617 3.840715 3.342024 6.238252 3.925915 0.971607 0.000000 3.748112 2.847526 5.026063 3.999779 3.870952 4.793499 3.243556 0.971107 7.519034 6.773402 2.738663 3.197702 6.184488 6.490267 1.769097 6.826799 7.351373 6.523276 0.000000 4.361885 3.302032 5.535159 4.812545 4.407358 5.372945 3.798733 1.535556 8.224867 7.636994 3.234355 3.826583 6.801299 7.192756 2.303765 7.367122 8.030682 7.156997 0.965812 0.000000 4.108660 5.485120 4.005917 3.521822 4.153848 3.414489 4.710754 6.667828 3.269877 0.965581 5.847197 5.640419 2.705915 1.715294 6.330696 3.139503 2.756511 3.052585 7.212263 8.018884 0.000000 3.792358 5.137173 3.427863 3.282576 4.122916 3.518315 4.825467 6.518673 2.312468 1.547270 6.101094 6.015467 3.081642 2.166954 6.481787 3.372238 1.777638 2.168896 7.169227 7.946747 0.984206 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:-.2999,-.7535,.2633;-1.4792,-1.5083,.4062;.7405,-1.34,1.0126;.0641,-.6733,-1.0846;-.5497,.6056,.833;.2699,1.2365,.8224;-1.3589,1.0989,.4451;-3.1674,-1.049,-.3554;3.4384,-2.1052,-.7144;2.559,1.0583,-1.8971;-2.6268,1.8018,-.0872;-2.423,2.2862,-.8979;1.4471,2.1639,.7843;2.0837,1.8043,.1136;-3.1951,1.0451,-.3651;1.9143,2.1454,1.6296;3.3545,-1.4121,-.0472;2.4554,-1.5113,.3074;-3.9149,-.5354,-.7024;-4.6465,-.7244,-.1008;3.0928,1.124,-1.0952;3.2164,.1952,-.7939; 1.2296096 0.5176357 0.4280433 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.41D-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 -783.588537855276 -783.588537855 1 7.810556533599e+02 -3.184666718111e+03 9.572256173793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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. PT167.800S Mon Nov 7 20:38:02 2022 -24.65746 -24.65691 -24.64883 -19.16606 -19.13762 -19.13674 -19.13512 -19.13302 -19.12674 -6.87400 -1.21238 -1.17063 -1.16471 -1.06623 -1.03101 -1.02752 -1.02102 -1.01549 -1.00692 -0.59871 -0.58535 -0.54992 -0.54433 -0.54268 -0.53967 -0.53397 -0.53259 -0.50971 -0.50511 -0.44410 -0.43221 -0.43139 -0.42141 -0.41540 -0.40781 -0.40594 -0.40367 -0.39123 -0.38806 -0.38022 -0.36868 -0.34161 -0.33582 -0.33182 -0.32983 -0.32534 -0.00547 0.01349 0.02605 0.03309 0.06640 0.07199 0.08477 0.10549 0.10749 0.12046 0.12760 0.13633 0.14213 0.14614 0.15038 0.15522 0.16560 0.16774 0.17369 0.17997 0.18135 0.18706 0.19517 0.20636 0.21380 0.21624 0.22633 0.23451 0.24570 0.24899 0.25113 0.25325 0.26433 0.27060 0.27673 0.27975 0.28885 0.29477 0.29795 0.30419 0.31223 0.31779 0.33772 0.34210 0.34664 0.36152 0.36860 0.38277 0.39526 0.41844 0.42101 0.43146 0.47054 0.47544 0.49877 0.50213 0.51189 0.51772 0.52249 0.53550 0.55116 0.56438 0.56798 0.57621 0.58608 0.59775 0.61884 0.65056 0.65516 0.67332 0.69019 0.76205 0.92035 0.93016 0.95352 0.95767 0.96250 0.97808 0.98740 0.99283 1.00425 1.01120 1.01370 1.02499 1.04108 1.07646 1.08135 1.08793 1.09221 1.10028 1.11762 1.15818 1.21269 1.23363 1.24470 1.25844 1.27458 1.28366 1.29423 1.31357 1.32253 1.33629 1.33653 1.35992 1.36196 1.36695 1.37936 1.38831 1.39527 1.40176 1.41868 1.42813 1.43885 1.45322 1.46142 1.47725 1.51108 1.51624 1.54021 1.56029 1.58073 1.61156 1.62801 1.63020 1.63373 1.65275 1.68762 1.73169 1.74586 1.74960 1.78950 1.82188 1.87531 1.95547 1.97389 2.00860 2.01042 2.01427 2.03139 2.04064 2.05753 2.08802 2.19955 2.21130 2.27410 2.28179 2.31254 2.33367 2.36293 2.37570 2.39324 2.42764 2.59472 2.60277 2.60895 2.63238 2.64518 2.68195 2.70030 2.73393 2.74006 2.79120 2.83332 2.87092 3.07905 3.08237 3.09046 3.09783 3.11858 3.12756 3.14459 3.16195 3.17276 3.20488 3.22009 3.25904 3.29348 3.29716 3.30400 3.32496 3.32912 3.45355 3.59454 3.66401 3.68851 3.70581 3.72169 3.77331 3.79006 3.79595 3.79897 3.81428 3.82602 3.83670 3.86986 3.87722 3.88941 3.90138 3.90504 3.91194 3.92439 3.95668 3.96092 4.08180 4.23428 4.25294 4.37776 4.64147 4.65021 4.98293 4.98864 4.99245 4.99943 5.01598 5.07343 5.34036 5.36900 5.37688 5.39874 5.41235 5.54137 5.61378 5.63008 5.64511 5.65466 5.67130 5.77653 6.29519 6.31890 6.35060 6.40042 6.42411 6.46842 6.47997 6.56945 6.68321 14.53740 49.86300 49.87181 49.88462 49.90561 49.92581 49.95138 66.82055 66.83364 66.84391 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 0.923686 -0.429931 -0.414007 -0.371375 -0.894393 0.587966 0.586969 0.335969 0.322013 0.306534 -0.739724 0.327514 -0.770378 0.457426 0.425811 0.331084 -0.678522 0.335752 -0.665136 0.323753 -0.718403 0.417393 -0.00000 -1.8287 1.6069 -1.0426 2.6482 -58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864 1.3861 -2.2475 0.8614 -4.4043 -3.6151 1.7864 -107.5418 -20.8088 -1.9867 5.3774 -32.6794 12.2164 21.9152 16.1356 -14.0632 36.7299 -1925.3721 -717.3100 -233.2225 9.2825 -105.7340 -61.7938 1.8362 -13.6999 2.7540 -430.3117 -377.8603 -134.4754 29.3583 19.0329 -0.5692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Wavefunction 6Agua-BF3 CONF49water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5885379 RMSD=9.800e-09 Dipole=-0.3520664,0.6068384,-0.7702957 Quadrupole=-1.5354863,-2.5021459,4.0376323,-1.2721689,-2.7614389,-0.371333 PG=C01 [X(B1F3H12O6)] 0 0.7647292465 0.1722270602 0.3140181766 0 1.8386700484 1.0603090037 0.1169977305 0 1.1701166593 -0.8976252772 1.1380080691 0 -0.3181519012 0.8415782407 0.8927720309 0 0.3916698648 -0.4031425642 -1.0141391288 0 -0.363610139 -1.109164666 -0.9830979406 0 0.1797721483 0.2843187024 -1.7429586006 0 1.7843000614 2.6073478363 -0.9986783007 0 -0.6361365418 -1.3196660067 3.8593928035 0 -3.0058967554 -0.7178900267 1.369041919 0 -0.0594016011 1.3268877505 -2.8568412452 0 -0.9772326157 1.627992857 -2.8390447168 0 -1.4766175514 -2.1127540271 -0.9469391038 0 -1.9617341871 -1.9838643598 -0.091140735 0 0.4788518477 2.0961850285 -2.5545423563 0 -1.1173316517 -3.0089204729 -0.915524652 0 -0.6004728049 -1.9035917426 3.09111133 0 0.079742644 -1.5189404411 2.5137288617 0 1.5596251141 3.2196295623 -1.7181782528 0 2.3842436706 3.3431889372 -2.2055489258 0 -2.7562360847 -1.6503533017 1.3920214116 0 -2.0322894965 -1.7045169005 2.0565738348 Gaussian 16 7-Nov-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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; 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 CONF49 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 46 662.8065398074 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) -0.0203852175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407429 0.000000 1.409923 2.307148 0.000000 1.398434 2.302509 2.302154 0.000000 1.494733 2.348397 2.341416 2.385265 0.000000 2.144207 3.281290 2.626054 2.706724 1.034349 0.000000 2.141470 2.610276 3.267682 2.739625 1.024051 1.677632 0.000000 2.948306 1.908145 4.150601 3.334041 3.317033 4.292578 2.919748 0.000000 4.093635 5.078826 3.293418 3.684146 5.064357 4.854719 5.884285 6.699314 0.000000 4.015346 5.310314 4.186260 3.143684 4.161980 3.559120 4.564806 6.293591 3.489949 0.000000 3.473727 3.538002 4.734870 3.789733 2.567493 3.088334 1.544309 2.914032 7.241869 5.542656 0.000000 3.885292 4.121864 5.177529 3.870309 3.054453 3.363496 2.084592 3.460079 7.326261 5.227489 0.966124 0.000000 3.440173 4.710777 3.581724 3.668059 2.533335 1.499095 3.020469 5.737214 4.943301 3.106140 4.181789 4.221686 0.000000 3.499498 4.873744 3.535422 3.413587 2.981462 2.028469 3.529760 5.994633 4.219607 2.196611 4.714769 4.643892 0.992140 0.000000 3.465830 3.171635 4.803715 3.754095 2.937189 3.667894 2.007729 2.094325 7.351857 5.954578 0.986367 1.555740 4.911560 5.354588 0.000000 3.895334 5.134460 3.729207 4.328391 3.012788 2.044929 3.634907 6.322092 5.087727 3.746297 4.866946 5.022004 0.966016 1.563127 5.594308 0.000000 3.726264 4.855870 2.821625 3.528223 4.482050 4.157692 5.363205 6.539273 0.965659 3.187080 6.790206 6.912365 4.137297 3.462110 7.002611 4.188320 0.000000 2.857968 3.935819 1.862137 2.890998 3.713241 3.548560 4.623974 5.680561 1.537207 3.387205 6.079566 6.298617 3.840715 3.342024 6.238252 3.925915 0.971607 0.000000 3.748112 2.847526 5.026063 3.999779 3.870952 4.793499 3.243556 0.971107 7.519034 6.773402 2.738663 3.197702 6.184488 6.490267 1.769097 6.826799 7.351373 6.523276 0.000000 4.361885 3.302032 5.535159 4.812545 4.407358 5.372945 3.798733 1.535556 8.224867 7.636994 3.234355 3.826583 6.801299 7.192756 2.303765 7.367122 8.030682 7.156997 0.965812 0.000000 4.108660 5.485120 4.005917 3.521822 4.153848 3.414489 4.710754 6.667828 3.269877 0.965581 5.847197 5.640419 2.705915 1.715294 6.330696 3.139503 2.756511 3.052585 7.212263 8.018884 0.000000 3.792358 5.137173 3.427863 3.282576 4.122916 3.518315 4.825467 6.518673 2.312468 1.547270 6.101094 6.015467 3.081642 2.166954 6.481787 3.372238 1.777638 2.168896 7.169227 7.946747 0.984206 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:-.2999,-.7535,.2633;-1.4792,-1.5083,.4062;.7405,-1.34,1.0126;.0641,-.6733,-1.0846;-.5497,.6056,.833;.2699,1.2365,.8224;-1.3589,1.0989,.4451;-3.1674,-1.049,-.3554;3.4384,-2.1052,-.7144;2.559,1.0583,-1.8971;-2.6268,1.8018,-.0872;-2.423,2.2862,-.8979;1.4471,2.1639,.7843;2.0837,1.8043,.1136;-3.1951,1.0451,-.3651;1.9143,2.1454,1.6296;3.3545,-1.4121,-.0472;2.4554,-1.5113,.3074;-3.9149,-.5354,-.7024;-4.6465,-.7244,-.1008;3.0928,1.124,-1.0952;3.2164,.1952,-.7939; 1.2296096 0.5176357 0.4280433 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.41D-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 -783.588537855276 -783.588537855 1 7.810556533599e+02 -3.184666718111e+03 9.572256173793e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302826010 LenY= 3302734365 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 7.8411 158.12 0.0467 0.000 46 47 0.65418 46 48 0.22394 -783.300382443 2 Singlet-A 7.9366 156.22 0.0747 0.000 45 47 0.63520 45 48 0.27100 3 Singlet-A 8.0313 154.38 0.0701 0.000 44 47 0.59842 44 48 -0.35074 4 Singlet-A 8.1305 152.49 0.0775 0.000 42 48 0.14240 43 47 0.65411 43 48 -0.10300 43 49 0.11117 5 Singlet-A 8.2780 149.78 0.0527 0.000 42 47 0.65219 42 49 0.11036 43 48 0.20697 6 Singlet-A 8.6229 143.78 0.0076 0.000 45 47 0.10769 45 48 -0.11810 46 47 -0.23445 46 48 0.62866 7 Singlet-A 8.6702 143.00 0.0148 0.000 43 47 0.11400 44 47 0.35765 44 48 0.57526 44 52 -0.10399 8 Singlet-A 8.7089 142.37 0.0097 0.000 45 47 -0.28465 45 48 0.58243 45 49 -0.14279 46 48 0.17330 9 Singlet-A 8.8136 140.67 0.0061 0.000 41 47 0.23447 42 47 -0.22028 43 47 0.11221 43 48 0.58639 10 Singlet-A 8.9032 139.26 0.0072 0.000 45 48 -0.15180 46 49 0.65911 46 51 -0.11438 11 Singlet-A 8.9774 138.11 0.0033 0.000 41 47 0.12653 42 48 0.56368 43 47 -0.15796 45 49 0.12545 46 50 -0.25241 12 Singlet-A 9.0010 137.75 0.0145 0.000 41 47 -0.11558 42 48 -0.11854 45 48 0.17726 45 49 0.63492 45 51 -0.10925 13 Singlet-A 9.0354 137.22 0.0260 0.000 41 47 0.50073 42 48 -0.22226 43 48 -0.26466 46 50 -0.30224 14 Singlet-A 9.0545 136.93 0.0024 0.000 41 47 0.34951 42 48 0.18369 46 50 0.52812 46 53 0.10011 15 Singlet-A 9.0969 136.29 0.0016 0.000 41 47 -0.13660 42 48 0.15144 43 49 -0.17116 44 49 0.62001 44 51 0.10112 16 Singlet-A 9.1632 135.31 0.0132 0.000 43 49 0.63017 44 49 0.20560 17 Singlet-A 9.2156 134.54 0.0026 0.000 45 50 0.68489 18 Singlet-A 9.2660 133.81 0.0038 0.000 41 47 -0.11051 42 47 -0.10816 42 49 0.45527 42 50 0.16035 43 50 0.39145 44 50 -0.21837 19 Singlet-A 9.3250 132.96 0.0004 0.000 40 47 0.51468 42 49 0.21281 44 50 0.40742 20 Singlet-A 9.3282 132.91 0.0015 0.000 40 47 0.45994 42 49 -0.25487 44 50 -0.43770 PT6366.800S Mon Nov 7 20:51:22 2022 -24.65746 -24.65691 -24.64883 -19.16606 -19.13762 -19.13674 -19.13512 -19.13302 -19.12674 -6.87400 -1.21238 -1.17063 -1.16471 -1.06623 -1.03101 -1.02752 -1.02102 -1.01549 -1.00692 -0.59871 -0.58535 -0.54992 -0.54433 -0.54268 -0.53967 -0.53397 -0.53259 -0.50971 -0.50511 -0.44410 -0.43221 -0.43139 -0.42141 -0.41540 -0.40781 -0.40594 -0.40367 -0.39123 -0.38806 -0.38022 -0.36868 -0.34161 -0.33582 -0.33182 -0.32983 -0.32534 -0.00547 0.01349 0.02605 0.03309 0.06640 0.07199 0.08477 0.10549 0.10749 0.12046 0.12760 0.13633 0.14213 0.14614 0.15038 0.15522 0.16560 0.16774 0.17369 0.17997 0.18135 0.18706 0.19517 0.20636 0.21380 0.21624 0.22633 0.23451 0.24570 0.24899 0.25113 0.25325 0.26433 0.27060 0.27673 0.27975 0.28885 0.29477 0.29795 0.30419 0.31223 0.31779 0.33772 0.34210 0.34664 0.36152 0.36860 0.38277 0.39526 0.41844 0.42101 0.43146 0.47054 0.47544 0.49877 0.50213 0.51189 0.51772 0.52249 0.53550 0.55116 0.56438 0.56798 0.57621 0.58608 0.59775 0.61884 0.65056 0.65516 0.67332 0.69019 0.76205 0.92035 0.93016 0.95352 0.95767 0.96250 0.97808 0.98740 0.99283 1.00425 1.01120 1.01370 1.02499 1.04108 1.07646 1.08135 1.08793 1.09221 1.10028 1.11762 1.15818 1.21269 1.23363 1.24470 1.25844 1.27458 1.28366 1.29423 1.31357 1.32253 1.33629 1.33653 1.35992 1.36196 1.36695 1.37936 1.38831 1.39527 1.40176 1.41868 1.42813 1.43885 1.45322 1.46142 1.47725 1.51108 1.51624 1.54021 1.56029 1.58073 1.61156 1.62801 1.63020 1.63373 1.65275 1.68762 1.73169 1.74586 1.74960 1.78950 1.82188 1.87531 1.95547 1.97389 2.00860 2.01042 2.01427 2.03139 2.04064 2.05753 2.08802 2.19955 2.21130 2.27410 2.28179 2.31254 2.33367 2.36293 2.37570 2.39324 2.42764 2.59472 2.60277 2.60895 2.63238 2.64518 2.68195 2.70030 2.73393 2.74006 2.79120 2.83332 2.87092 3.07905 3.08237 3.09046 3.09783 3.11858 3.12756 3.14459 3.16195 3.17276 3.20488 3.22009 3.25904 3.29348 3.29716 3.30400 3.32496 3.32912 3.45355 3.59454 3.66401 3.68851 3.70581 3.72169 3.77331 3.79006 3.79595 3.79897 3.81428 3.82602 3.83670 3.86986 3.87722 3.88941 3.90138 3.90504 3.91194 3.92439 3.95668 3.96092 4.08180 4.23428 4.25294 4.37776 4.64147 4.65021 4.98293 4.98864 4.99245 4.99943 5.01598 5.07343 5.34036 5.36900 5.37688 5.39874 5.41235 5.54137 5.61378 5.63008 5.64511 5.65466 5.67130 5.77653 6.29519 6.31890 6.35060 6.40042 6.42411 6.46842 6.47997 6.56945 6.68321 14.53740 49.86300 49.87181 49.88462 49.90561 49.92581 49.95138 66.82055 66.83364 66.84391 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 0.923686 -0.429931 -0.414007 -0.371375 -0.894393 0.587966 0.586969 0.335969 0.322013 0.306534 -0.739724 0.327514 -0.770378 0.457426 0.425811 0.331084 -0.678522 0.335752 -0.665136 0.323753 -0.718403 0.417393 -0.00000 -1.8287 1.6069 -1.0426 2.6482 -58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864 1.3861 -2.2475 0.8614 -4.4043 -3.6151 1.7864 -107.5418 -20.8088 -1.9867 5.3774 -32.6794 12.2164 21.9152 16.1356 -14.0632 36.7299 -1925.3721 -717.3100 -233.2225 9.2825 -105.7340 -61.7938 1.8362 -13.6999 2.7540 -430.3117 -377.8603 -134.4754 29.3583 19.0329 -0.5692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Electronicspectrum 6Agua-BF3 CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5885379 RMSD=9.800e-09 PG=C01 [X(B1F3H12O6)] 0 0.7647292465 0.1722270602 0.3140181766 0 1.8386700484 1.0603090037 0.1169977305 0 1.1701166593 -0.8976252772 1.1380080691 0 -0.3181519012 0.8415782407 0.8927720309 0 0.3916698648 -0.4031425642 -1.0141391288 0 -0.363610139 -1.109164666 -0.9830979406 0 0.1797721483 0.2843187024 -1.7429586006 0 1.7843000614 2.6073478363 -0.9986783007 0 -0.6361365418 -1.3196660067 3.8593928035 0 -3.0058967554 -0.7178900267 1.369041919 0 -0.0594016011 1.3268877505 -2.8568412452 0 -0.9772326157 1.627992857 -2.8390447168 0 -1.4766175514 -2.1127540271 -0.9469391038 0 -1.9617341871 -1.9838643598 -0.091140735 0 0.4788518477 2.0961850285 -2.5545423563 0 -1.1173316517 -3.0089204729 -0.915524652 0 -0.6004728049 -1.9035917426 3.09111133 0 0.079742644 -1.5189404411 2.5137288617 0 1.5596251141 3.2196295623 -1.7181782528 0 2.3842436706 3.3431889372 -2.2055489258 0 -2.7562360847 -1.6503533017 1.3920214116 0 -2.0322894965 -1.7045169005 2.0565738348 Gaussian 16 7-Nov-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:.7647,.1722,.314;1.8387,1.0603,.117;1.1701,-.8976,1.138;-.3182,.8416,.8928;.3917,-.4031,-1.0141;-.3636,-1.1092,-.9831;.1798,.2843,-1.743;1.7843,2.6073,-.9987;-.6361,-1.3197,3.8594;-3.0059,-.7179,1.369;-.0594,1.3269,-2.8568;-.9772,1.628,-2.839;-1.4766,-2.1128,-.9469;-1.9617,-1.9839,-.0911;.4789,2.0962,-2.5545;-1.1173,-3.0089,-.9155;-.6005,-1.9036,3.0911;.0797,-1.5189,2.5137;1.5596,3.2196,-1.7182;2.3842,3.3432,-2.2055;-2.7562,-1.6504,1.392;-2.0323,-1.7045,2.0566; 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 CONF49 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 46 662.8065398074 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) -0.0203852175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407429 0.000000 1.409923 2.307148 0.000000 1.398434 2.302509 2.302154 0.000000 1.494733 2.348397 2.341416 2.385265 0.000000 2.144207 3.281290 2.626054 2.706724 1.034349 0.000000 2.141470 2.610276 3.267682 2.739625 1.024051 1.677632 0.000000 2.948306 1.908145 4.150601 3.334041 3.317033 4.292578 2.919748 0.000000 4.093635 5.078826 3.293418 3.684146 5.064357 4.854719 5.884285 6.699314 0.000000 4.015346 5.310314 4.186260 3.143684 4.161980 3.559120 4.564806 6.293591 3.489949 0.000000 3.473727 3.538002 4.734870 3.789733 2.567493 3.088334 1.544309 2.914032 7.241869 5.542656 0.000000 3.885292 4.121864 5.177529 3.870309 3.054453 3.363496 2.084592 3.460079 7.326261 5.227489 0.966124 0.000000 3.440173 4.710777 3.581724 3.668059 2.533335 1.499095 3.020469 5.737214 4.943301 3.106140 4.181789 4.221686 0.000000 3.499498 4.873744 3.535422 3.413587 2.981462 2.028469 3.529760 5.994633 4.219607 2.196611 4.714769 4.643892 0.992140 0.000000 3.465830 3.171635 4.803715 3.754095 2.937189 3.667894 2.007729 2.094325 7.351857 5.954578 0.986367 1.555740 4.911560 5.354588 0.000000 3.895334 5.134460 3.729207 4.328391 3.012788 2.044929 3.634907 6.322092 5.087727 3.746297 4.866946 5.022004 0.966016 1.563127 5.594308 0.000000 3.726264 4.855870 2.821625 3.528223 4.482050 4.157692 5.363205 6.539273 0.965659 3.187080 6.790206 6.912365 4.137297 3.462110 7.002611 4.188320 0.000000 2.857968 3.935819 1.862137 2.890998 3.713241 3.548560 4.623974 5.680561 1.537207 3.387205 6.079566 6.298617 3.840715 3.342024 6.238252 3.925915 0.971607 0.000000 3.748112 2.847526 5.026063 3.999779 3.870952 4.793499 3.243556 0.971107 7.519034 6.773402 2.738663 3.197702 6.184488 6.490267 1.769097 6.826799 7.351373 6.523276 0.000000 4.361885 3.302032 5.535159 4.812545 4.407358 5.372945 3.798733 1.535556 8.224867 7.636994 3.234355 3.826583 6.801299 7.192756 2.303765 7.367122 8.030682 7.156997 0.965812 0.000000 4.108660 5.485120 4.005917 3.521822 4.153848 3.414489 4.710754 6.667828 3.269877 0.965581 5.847197 5.640419 2.705915 1.715294 6.330696 3.139503 2.756511 3.052585 7.212263 8.018884 0.000000 3.792358 5.137173 3.427863 3.282576 4.122916 3.518315 4.825467 6.518673 2.312468 1.547270 6.101094 6.015467 3.081642 2.166954 6.481787 3.372238 1.777638 2.168896 7.169227 7.946747 0.984206 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:-.2999,-.7535,.2633;-1.4792,-1.5083,.4062;.7405,-1.34,1.0126;.0641,-.6733,-1.0846;-.5497,.6056,.833;.2699,1.2365,.8224;-1.3589,1.0989,.4451;-3.1674,-1.049,-.3554;3.4384,-2.1052,-.7144;2.559,1.0583,-1.8971;-2.6268,1.8018,-.0872;-2.423,2.2862,-.8979;1.4471,2.1639,.7843;2.0837,1.8043,.1136;-3.1951,1.0451,-.3651;1.9143,2.1454,1.6296;3.3545,-1.4121,-.0472;2.4554,-1.5113,.3074;-3.9149,-.5354,-.7024;-4.6465,-.7244,-.1008;3.0928,1.124,-1.0952;3.2164,.1952,-.7939; 1.2296096 0.5176357 0.4280433 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= 5.34D-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 -783.593147922963 -783.610160312838 -0.017012389875 -783.627457642659 -0.017297329821 -783.627592064833 -0.000134422174 -783.627601814059 -0.000009749227 -783.627602632524 -0.000000818465 -783.627602664461 -0.000000031937 -783.627602673779 -0.000000009318 -783.627602673832 -0.000000000053 -783.627602673857 -0.000000000024 -783.627602674 10 7.809465447630e+02 -3.184909771945e+03 9.575387149924e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3303014400 LenX= 3302381858 LenY= 3302069936 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. PT3352.100S Mon Nov 7 20:58:23 2022 -24.65541 -24.65495 -24.64662 -19.16396 -19.13724 -19.13633 -19.13483 -19.13267 -19.12645 -6.86337 -1.20838 -1.16743 -1.16136 -1.06395 -1.02984 -1.02625 -1.01977 -1.01418 -1.00569 -0.59519 -0.58309 -0.54807 -0.54287 -0.54132 -0.53793 -0.53181 -0.53086 -0.50680 -0.50229 -0.44335 -0.43104 -0.43004 -0.42100 -0.41488 -0.40728 -0.40522 -0.40323 -0.39105 -0.38778 -0.37936 -0.36815 -0.34154 -0.33576 -0.33204 -0.32992 -0.32556 -0.00586 0.01290 0.02529 0.03234 0.06411 0.07039 0.08187 0.10334 0.10376 0.11810 0.12559 0.13409 0.14031 0.14421 0.14878 0.15338 0.16235 0.16466 0.17205 0.17723 0.17810 0.18375 0.19148 0.20036 0.20970 0.21395 0.21900 0.22651 0.23736 0.24238 0.24508 0.24694 0.25674 0.26118 0.26629 0.27345 0.27768 0.28027 0.28938 0.29314 0.29822 0.30426 0.32771 0.32963 0.33731 0.35127 0.36319 0.37557 0.37749 0.39198 0.40429 0.40866 0.41966 0.43295 0.45154 0.46396 0.47373 0.48934 0.49007 0.49695 0.50330 0.51681 0.52765 0.53624 0.54316 0.55169 0.55781 0.57693 0.59245 0.59793 0.60912 0.61659 0.62623 0.64742 0.65308 0.65599 0.66550 0.67445 0.68161 0.70000 0.70888 0.72111 0.74214 0.74578 0.77179 0.77383 0.79316 0.79608 0.80471 0.81923 0.82016 0.83943 0.85155 0.85461 0.86415 0.87651 0.89794 0.91428 0.93506 0.94002 0.94283 0.95152 0.95986 0.96816 0.98382 0.98937 1.00953 1.01226 1.02379 1.02858 1.03267 1.04763 1.05360 1.06447 1.08073 1.08228 1.09806 1.10062 1.10336 1.11085 1.11567 1.14098 1.14842 1.15886 1.17026 1.19350 1.19677 1.20846 1.21595 1.22065 1.22934 1.24135 1.25230 1.26304 1.27609 1.28299 1.29816 1.30233 1.31235 1.31588 1.33034 1.33955 1.35136 1.36838 1.37566 1.38357 1.39369 1.40408 1.41882 1.42943 1.43796 1.45418 1.45755 1.48162 1.49549 1.50949 1.51704 1.54164 1.55170 1.55821 1.57656 1.58569 1.59190 1.61104 1.61378 1.61995 1.63631 1.64866 1.65786 1.67201 1.68356 1.69393 1.69919 1.73281 1.74534 1.77623 1.79950 1.80465 1.82433 1.83765 1.86494 1.87573 1.90794 1.93772 1.99909 2.01996 2.03944 2.08376 2.12525 2.16889 2.18127 2.22578 2.26154 2.26333 2.27442 2.31748 2.32614 2.34193 2.41676 2.52003 2.57734 2.62354 2.62977 2.65914 2.70548 2.73837 2.74937 2.75851 2.76257 2.78784 2.80348 2.80752 2.81852 2.85085 2.86799 2.88731 2.96116 3.06115 3.10794 3.12123 3.13214 3.16266 3.16739 3.18471 3.19877 3.22855 3.25134 3.28399 3.28917 3.30391 3.32638 3.34452 3.35920 3.37020 3.38858 3.41345 3.42449 3.43393 3.44907 3.46034 3.47409 3.48230 3.49672 3.50970 3.52354 3.54915 3.58951 3.61251 3.66312 3.70191 3.71969 3.73634 3.77672 3.79522 3.80102 3.87274 4.01570 4.02264 4.02286 4.03359 4.04859 4.08109 4.10124 4.14581 4.16668 4.17909 4.19902 4.21262 4.27584 4.28456 4.29062 4.30962 4.32252 4.34395 4.41287 4.62094 4.62313 4.62927 4.63622 4.64970 4.65613 4.66139 4.67861 4.68273 4.70968 4.72365 4.74452 4.74765 4.75667 4.79538 4.80470 4.82795 4.83860 4.84651 4.86589 4.88616 4.89159 4.94222 4.95748 4.96929 4.99445 5.00958 5.02989 5.03588 5.04166 5.06114 5.08157 5.10675 5.11916 5.13719 5.15602 5.17169 5.17640 5.18316 5.19525 5.21508 5.24632 5.26015 5.28419 5.29725 5.30742 5.32036 5.32237 5.34995 5.35753 5.38166 5.40140 5.40694 5.43686 5.44089 5.44685 5.45808 5.48105 5.53150 5.55492 5.56951 5.58140 5.59248 5.59926 5.60707 5.64954 5.65974 5.68153 5.69690 5.71261 5.72425 5.74843 5.75699 5.80153 5.81168 5.81767 5.87500 5.91242 5.93904 6.08477 6.39523 6.45589 6.47250 6.51305 6.53355 6.56617 6.64113 6.64295 6.64411 6.65255 6.69599 6.71065 6.72466 6.74525 6.75579 6.79347 6.85875 6.90512 6.91781 6.93228 6.94266 6.95424 6.97078 6.99106 7.00307 7.00760 7.02665 7.03256 7.05898 7.08033 7.10331 7.14606 7.16813 7.22416 7.35021 7.36612 7.39126 7.43151 7.46125 7.64599 8.04352 8.05179 14.35599 14.37264 14.37864 14.38603 14.39282 14.40219 14.40856 14.41754 14.42034 14.42835 14.43480 14.44416 14.44706 14.45055 14.45712 14.46081 14.48014 14.57633 14.66637 14.66953 14.67424 14.67761 14.68047 14.77936 14.94117 15.03586 15.04471 15.06643 15.07586 15.07702 15.99479 19.32562 19.34156 19.35463 19.36292 19.37459 19.38445 19.39868 19.43837 19.44947 19.46636 19.48563 19.56087 19.57208 19.61083 19.63235 49.99868 50.00971 50.01981 50.02800 50.03454 50.11133 66.98181 67.06113 67.07038 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 1.264696 -0.482227 -0.444332 -0.450177 -1.195135 0.700170 0.671734 0.409544 0.292292 0.277790 -0.785892 0.293207 -0.835884 0.526376 0.485242 0.300471 -0.709555 0.379143 -0.722211 0.294257 -0.748050 0.478541 -0.00000 -1.7529 1.8229 -0.9585 2.7045 -57.1782 -61.4301 -58.5160 -4.2975 -3.3358 1.7504 1.8632 -2.3887 0.5255 -4.2975 -3.3358 1.7504 -103.2692 -18.6055 -1.8424 5.5870 -30.7223 11.4733 20.9119 15.9428 -13.5993 35.4329 -1893.6168 -712.0666 -232.3538 8.1428 -99.6410 -60.1450 2.1826 -11.9375 2.6975 -427.8002 -374.4497 -133.8012 28.6676 17.2109 -0.1865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO LAMSABHI 07-Nov-2022 0 Single Point 6Agua-BF3 CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6276027 RMSD=2.725e-09 Dipole=-0.3966252,0.5420842,-0.8252384 Quadrupole=-1.6678598,-2.256655,3.9245148,-1.0670893,-2.7394485,-0.6201834 PG=C01 [X(B1F3H12O6)] 0 0.7647292465 0.1722270602 0.3140181766 0 1.8386700484 1.0603090037 0.1169977305 0 1.1701166593 -0.8976252772 1.1380080691 0 -0.3181519012 0.8415782407 0.8927720309 0 0.3916698648 -0.4031425642 -1.0141391288 0 -0.363610139 -1.109164666 -0.9830979406 0 0.1797721483 0.2843187024 -1.7429586006 0 1.7843000614 2.6073478363 -0.9986783007 0 -0.6361365418 -1.3196660067 3.8593928035 0 -3.0058967554 -0.7178900267 1.369041919 0 -0.0594016011 1.3268877505 -2.8568412452 0 -0.9772326157 1.627992857 -2.8390447168 0 -1.4766175514 -2.1127540271 -0.9469391038 0 -1.9617341871 -1.9838643598 -0.091140735 0 0.4788518477 2.0961850285 -2.5545423563 0 -1.1173316517 -3.0089204729 -0.915524652 0 -0.6004728049 -1.9035917426 3.09111133 0 0.079742644 -1.5189404411 2.5137288617 0 1.5596251141 3.2196295623 -1.7181782528 0 2.3842436706 3.3431889372 -2.2055489258 0 -2.7562360847 -1.6503533017 1.3920214116 0 -2.0322894965 -1.7045169005 2.0565738348