Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF43 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141378/Gau-30546.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141378/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF43 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3946 1.4229 1.3967 1.4628 1.6803 1.385 0.9646 0.9863 1.0707 0.9644 0.9654 0.9653 0.9689 1.0398 1.039 1.0413 1.4765 1.4683 1.4664 0.9656 0.9648 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3572 109.1873 112.4343 108.8273 105.5636 111.3513 117.9027 119.5991 113.2197 109.3519 107.7387 109.7488 107.6057 105.3818 106.7812 108.8348 108.04 104.5684 105.1086 108.6231 104.7328 108.3043 108.3335 104.616 106.7529 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 21 1 9 1 18 21 1 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.3872 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 181.2523 176.6671 180.1698 178.6941 184.7918 179.1287 178.5385 179.512 180.9038 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 51.9255 -67.2723 173.1059 77.2269 -53.9506 -41.9323 -173.1098 -159.8735 68.949 48.9935 -63.6982 0.0451 116.8195 133.3963 -109.8293 144.8598 31.7552 -98.0566 148.8388 90.4378 -20.1415 -155.9776 93.4432 134.1235 22.0037 21.0691 -91.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 651.2063220845 23 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= 298 RedAO= T EigKep= 2.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 57 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00097 0.00219 0.00322 0.00457 0.00628 0.01357 0.01741 0.01926 0.02374 0.02640 0.02814 0.03291 0.03371 0.03501 0.04029 0.04520 0.04580 0.04788 0.05256 0.05774 0.06149 0.06417 0.06978 0.07912 0.08844 0.10640 0.11264 0.11724 0.12006 0.12533 0.12894 0.12956 0.13827 0.15167 0.15511 0.16027 0.16149 0.16322 0.16969 0.17266 0.18806 0.20391 0.26043 0.32794 0.36347 0.37708 0.40053 0.40771 0.41727 0.42206 0.46358 0.49148 0.53852 0.54223 0.54424 0.54506 0.54667 0.55584 0.57074 0.59797 0.69338 1.16926 -2.79969292e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68850 2.69114 2.68264 2.74093 3.39962 2.68015 1.82567 1.85740 2.00645 1.82776 1.82711 1.82705 1.83418 1.94544 1.95863 1.95904 2.84586 2.87028 2.84995 1.84008 1.82801 1.83931 1.89734 1.88671 1.95435 1.90778 1.87247 1.94444 2.04538 2.02773 1.96826 1.93811 1.88866 1.91622 1.89008 1.82598 1.82135 1.86210 1.94880 1.84683 1.76784 1.93674 1.83755 1.93730 1.94344 1.84495 1.75918 2.83375 3.14325 2.98361 3.13929 2.98790 3.46690 3.13361 3.16701 3.13861 3.17120 1.02281 -1.03299 3.13947 1.19908 -1.06672 -0.88131 3.13608 -2.96873 1.04866 0.85662 -1.01512 -0.19866 1.85899 2.08385 -2.14168 2.72717 0.69040 -1.49751 2.74890 1.51332 -0.42667 -2.88462 1.45858 2.62184 0.68885 0.72966 -1.20333 0.00010 -0.00006 0.00008 0.00003 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00005 0.00005 -0.00002 -0.00011 -0.00017 -0.00000 -0.00002 0.00006 0.00001 0.00003 -0.00009 0.00004 0.00005 -0.00001 -0.00015 0.00002 0.00004 -0.00002 0.00013 -0.00003 -0.00005 0.00003 -0.00012 0.00002 -0.00009 0.00008 0.00004 0.00007 -0.00000 -0.00006 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00011 0.00004 0.00000 -0.00004 0.00014 -0.00016 -0.00005 -0.00005 -0.00001 -0.00008 0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00005 -0.00006 0.00010 0.00008 -0.00002 -0.00007 -0.00000 -0.00004 0.00004 -0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00007 -0.00024 0.00001 0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00008 -0.00002 0.00000 -0.00021 -0.00017 -0.00000 0.00015 -0.00005 -0.00010 -0.00004 -0.00002 0.00002 0.00005 0.00013 -0.00000 0.00002 0.00010 -0.00001 0.00003 0.00006 -0.00001 0.00014 0.00023 0.00002 0.00007 0.00010 0.00014 -0.00008 -0.00002 -0.00012 0.00003 -0.00009 -0.00022 -0.00024 -0.00019 0.00072 0.00066 0.00066 0.00060 0.00077 0.00072 -0.00026 -0.00033 -0.00016 -0.00030 -0.00017 -0.00030 -0.00038 -0.00045 -0.00050 -0.00057 0.00024 0.00020 0.00029 0.00025 -0.00006 -0.00014 -0.00008 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00007 -0.00024 0.00001 0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00008 -0.00002 0.00000 -0.00021 -0.00017 -0.00000 0.00015 -0.00005 -0.00010 -0.00004 -0.00002 0.00002 0.00005 0.00013 -0.00000 0.00002 0.00010 -0.00001 0.00003 0.00006 -0.00001 0.00014 0.00023 0.00002 0.00007 0.00010 0.00014 -0.00008 -0.00002 -0.00012 0.00003 -0.00009 -0.00022 -0.00024 -0.00019 0.00072 0.00066 0.00066 0.00060 0.00077 0.00072 -0.00026 -0.00033 -0.00016 -0.00030 -0.00017 -0.00030 -0.00038 -0.00045 -0.00050 -0.00057 0.00024 0.00020 0.00029 0.00025 -0.00006 -0.00014 -0.00008 -0.00016 2.68847 2.69116 2.68270 2.74095 3.39958 2.68018 1.82567 1.85740 2.00645 1.82777 1.82711 1.82706 1.83419 1.94543 1.95861 1.95909 2.84584 2.87035 2.84971 1.84008 1.82801 1.83930 1.89739 1.88674 1.95436 1.90770 1.87244 1.94444 2.04517 2.02757 1.96826 1.93825 1.88861 1.91612 1.89004 1.82595 1.82138 1.86215 1.94893 1.84682 1.76786 1.93685 1.83754 1.93733 1.94350 1.84494 1.75932 2.83398 3.14328 2.98368 3.13938 2.98804 3.46683 3.13359 3.16688 3.13864 3.17111 1.02260 -1.03323 3.13929 1.19979 -1.06606 -0.88065 3.13668 -2.96795 1.04938 0.85636 -1.01546 -0.19882 1.85869 2.08368 -2.14198 2.72679 0.68995 -1.49802 2.74833 1.51356 -0.42648 -2.88432 1.45883 2.62179 0.68871 0.72958 -1.20349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000059 0.001381 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.144407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4227 1.4241 1.4196 1.4504 1.799 1.4183 0.9661 0.9829 1.0618 0.9672 0.9669 0.9668 0.9706 1.0295 1.0365 1.0367 1.506 1.5189 1.5081 0.9737 0.9673 0.9733 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7093 108.1004 111.9757 109.3078 107.2844 111.4083 117.1915 116.1806 112.773 111.0453 108.2123 109.7914 108.2936 104.6207 104.3559 106.6903 111.6581 105.8154 101.2898 110.9673 105.2838 110.999 111.3507 105.7078 100.7935 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 21 1 9 1 18 21 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 162.3617 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0951 170.9485 179.8679 171.1943 198.6389 179.5428 181.456 179.8291 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 58.6027 -59.186 179.8785 68.7021 -61.1184 -50.4956 179.6839 -170.0954 60.0841 49.0806 -58.1623 -11.3826 106.5123 119.3958 -122.7094 156.2554 39.5568 -85.8011 157.5003 86.7067 -24.4465 -165.2764 83.5704 150.2205 39.4683 41.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0193248586 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; 0.000000 1.394550 0.000000 1.422908 2.298884 0.000000 1.396658 2.275013 2.293034 0.000000 1.462771 2.375168 2.298102 2.361779 0.000000 2.661909 2.943328 1.680285 3.084010 3.887710 0.000000 2.461529 3.098804 2.695741 3.624191 1.384969 4.289086 0.000000 5.900269 6.728293 5.608551 6.826971 4.766630 7.060667 3.666477 0.000000 4.536465 4.966837 4.237276 3.733706 5.816974 3.318109 6.757697 9.482107 0.000000 4.937035 4.077504 4.744732 5.260716 6.256694 3.532973 6.689605 9.899771 4.824423 0.000000 3.430202 3.926350 3.387498 4.650657 2.455471 4.864581 1.070709 2.959833 7.583133 7.211473 0.000000 3.509683 3.858634 3.169273 4.825748 2.909295 4.423718 1.648468 3.407530 7.399979 6.669623 0.968944 0.000000 3.481624 3.546261 2.653816 3.698737 4.799130 0.986289 5.248270 8.017558 2.958341 2.963288 5.813625 5.325928 0.000000 3.536319 3.664648 2.998433 3.353241 4.936594 1.611215 5.629570 8.530569 1.998725 3.181502 6.332867 5.972608 1.039036 0.000000 4.015349 4.747101 3.810448 5.090378 2.961073 5.317246 1.726276 1.997588 7.894694 7.986611 1.039818 1.621591 6.286789 6.792071 0.000000 3.728861 3.391353 3.106386 4.108953 5.058913 1.627888 5.443972 8.393257 3.669323 1.993107 5.965108 5.414898 1.041265 1.691862 6.574246 0.000000 4.020778 4.229864 3.870096 3.304192 5.396814 2.903711 6.354465 9.337138 0.965426 4.004507 7.197911 6.996380 2.514294 1.476482 7.625823 3.029879 0.000000 3.401214 3.709758 3.531006 2.477146 4.714573 2.988210 5.796777 8.867980 1.527530 4.373312 6.715796 6.631549 2.899427 1.963551 7.147846 3.396661 0.965578 0.000000 5.095354 6.023036 4.747377 5.969809 4.037303 6.207545 3.040416 0.964407 8.537113 9.175624 2.508088 2.953324 7.167767 7.642001 1.468292 7.601095 8.417262 7.954029 0.000000 5.099339 6.142889 4.913298 5.790702 3.947460 6.451499 3.213595 1.527788 8.471678 9.509283 2.954484 3.575789 7.421031 7.775398 1.994113 7.918519 8.395362 7.856939 0.964784 0.000000 4.456379 3.667348 4.098593 4.989823 5.703573 2.934775 5.987425 9.066469 4.887316 0.965297 6.427209 5.824294 2.507401 3.014405 7.184147 1.466360 4.119016 4.432526 8.362581 8.751419 0.000000 3.986077 2.995014 3.853694 4.660134 5.133252 3.067349 5.395889 8.612050 5.264261 1.527920 5.843074 5.293851 2.927261 3.403877 6.680578 1.974539 4.431811 4.543341 7.949395 8.329722 0.965580 0.000000 2.045166 2.596989 3.166591 2.679437 0.964589 4.658338 1.932341 5.179297 6.356262 6.659192 2.921020 3.508861 5.513452 5.565627 3.477679 5.683585 5.879287 5.113090 4.557056 4.375296 6.187379 5.526182 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1692,-.62,.6769;.4641,.1931,1.6164;-.096,-.0054,-.6043;.4836,-1.8535,.6231;-1.5963,-.7843,.9525;1.4127,.4895,-1.1541;-2.4759,.2383,.6382;-5.6477,.5516,-1.1741;3.4485,-2.0863,-1.6344;3.9477,2.1048,.7023;-3.173,1.0101,.3836;-2.6736,1.7406,-.0111;2.3675,.6518,-1.3404;2.8453,-.2476,-1.1341;-3.8383,.6596,-.3346;2.6897,1.368,-.6568;3.4401,-1.5627,-.8233;2.7945,-2.0033,-.2564;-4.7832,.1577,-1.3402;-4.9112,-.7868,-1.1909;3.106,2.3807,.3187;2.4782,2.3364,1.051;-1.7774,-1.0981,1.8465; 1.1774336 0.3809799 0.3566928 -24.65671 -24.64306 -24.64299 -19.18634 -19.18469 -19.16009 -19.15987 -19.15869 -19.13528 -6.85785 -1.20800 -1.16554 -1.15701 -1.09098 -1.08962 -1.05045 -1.04763 -1.04285 -1.02045 -0.59764 -0.58618 -0.58466 -0.58376 -0.57058 -0.55877 -0.55828 -0.55800 -0.53479 -0.50754 -0.50506 -0.45604 -0.45146 -0.43138 -0.42959 -0.42217 -0.42124 -0.41019 -0.40306 -0.39571 -0.39389 -0.37383 -0.36764 -0.35783 -0.35625 -0.35240 -0.33474 -0.00996 0.00711 0.02028 0.02641 0.05047 0.05957 0.07838 0.09164 0.10281 0.11351 0.12069 0.12692 0.12883 0.13650 0.13737 0.14578 0.15135 0.15727 0.16612 0.16876 0.17881 0.18004 0.18307 0.18859 0.19077 0.20091 0.20677 0.21177 0.21829 0.22708 0.23456 0.24768 0.25395 0.26539 0.27112 0.27270 0.27999 0.28700 0.28814 0.29377 0.29913 0.31299 0.32140 0.32944 0.33305 0.34165 0.35243 0.36461 0.36793 0.37935 0.41456 0.41945 0.43446 0.45153 0.47042 0.47483 0.48347 0.49397 0.49979 0.50529 0.51001 0.51917 0.52719 0.54579 0.54769 0.56710 0.57523 0.59651 0.60707 0.61452 0.62804 0.63651 0.65585 0.74952 0.88892 0.91220 0.91627 0.93192 0.93762 0.94813 0.95875 0.96672 0.97116 0.99300 0.99694 1.00313 1.01765 1.02381 1.03670 1.04890 1.06386 1.07467 1.09530 1.16737 1.16910 1.18333 1.19653 1.22949 1.23276 1.24666 1.27343 1.29786 1.30204 1.30877 1.33118 1.36656 1.37083 1.37646 1.39184 1.40262 1.41014 1.41422 1.42784 1.43905 1.44939 1.46846 1.47390 1.49018 1.49651 1.49830 1.52158 1.55068 1.58841 1.59808 1.61655 1.62408 1.63754 1.64588 1.66826 1.67922 1.73019 1.74159 1.81519 1.84021 1.84334 1.87974 1.89315 1.94107 1.95999 1.96634 1.97354 1.98671 2.01262 2.02063 2.02554 2.04111 2.08404 2.11337 2.18168 2.21865 2.25777 2.28427 2.30965 2.32983 2.36085 2.39798 2.48093 2.53417 2.56128 2.57565 2.58217 2.60521 2.60950 2.65685 2.66663 2.73513 2.76786 2.79004 2.80657 2.85351 3.08802 3.09579 3.11913 3.13426 3.15468 3.17754 3.18322 3.18897 3.24783 3.26725 3.26872 3.27987 3.28513 3.29122 3.29334 3.29825 3.47346 3.49250 3.50260 3.62756 3.67647 3.68698 3.76973 3.79731 3.80337 3.80799 3.82742 3.83120 3.83844 3.84547 3.86076 3.86292 3.86857 3.88091 3.88678 3.90438 3.91804 3.96424 3.98883 4.09849 4.23084 4.26451 4.38134 4.64136 4.65954 4.93300 4.94280 4.95822 5.00803 5.07987 5.14185 5.26453 5.32184 5.35621 5.39502 5.52737 5.57695 5.57921 5.58389 5.67966 5.70753 5.79536 5.86365 6.28719 6.29634 6.37471 6.39957 6.41441 6.46923 6.55421 6.56494 6.63047 14.55689 49.83333 49.84280 49.87015 49.88006 49.89585 49.92542 66.82689 66.83183 66.84176 1-A. -4.8322 2.1024 -1.3422 5.4380 30.3723 -48.1690 -55.7692 -2.1126 1.9684 7.8363 54.8942 -23.6470 -31.2472 -2.1126 1.9684 7.8363 -239.9749 -4.5756 7.0631 3.6806 11.1640 -37.3922 13.2941 -14.7345 -4.6496 37.4475 -422.9870 -579.5698 -386.4574 68.5233 286.6099 -96.3846 54.1818 -53.6718 19.7617 -354.6820 -417.8577 -121.9332 94.4919 10.3022 0.7297 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3257,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; 0.000000 1.422695 0.000000 1.424088 2.313409 0.000000 1.419594 2.300923 2.319514 0.000000 1.450439 2.381646 2.314997 2.371111 0.000000 2.757873 3.071370 1.799001 3.087610 4.009725 0.000000 2.435260 2.990888 2.741085 3.662176 1.418275 4.465671 0.000000 5.850539 6.569658 5.418834 6.947583 4.898602 6.900612 3.748114 0.000000 4.333468 4.821543 4.225590 3.344463 5.554293 3.356044 6.643589 9.382848 0.000000 4.389308 3.364145 4.464549 4.662983 5.669316 3.569232 6.104190 9.223885 4.941373 0.000000 3.380413 3.747942 3.426446 4.676656 2.480023 5.044197 1.061765 3.032919 7.529049 6.614668 0.000000 3.451501 3.567442 3.296571 4.846291 2.932585 4.689145 1.647302 3.433898 7.473402 6.061923 0.970608 0.000000 3.442524 3.491736 2.718860 3.549664 4.802677 0.982896 5.330527 7.860160 3.057319 3.056445 5.918676 5.510644 0.000000 3.429028 3.585743 3.005475 3.115841 4.833643 1.598324 5.612148 8.355210 2.068221 3.289977 6.340099 6.059626 1.036464 0.000000 3.918530 4.528987 3.705993 5.125363 2.986553 5.323478 1.710966 2.072169 7.807446 7.332377 1.029484 1.621483 6.258919 6.699931 0.000000 3.450818 3.075061 2.976573 3.731664 4.826850 1.595643 5.277926 8.032153 3.698121 2.066629 5.822063 5.323780 1.036680 1.663172 6.307298 0.000000 3.718235 3.999552 3.746383 2.822557 5.037342 2.880556 6.106970 9.075517 0.966867 4.046828 6.988186 6.880406 2.534576 1.505966 7.372540 2.971947 0.000000 2.970026 3.417819 3.240725 1.899721 4.199887 2.873233 5.365382 8.442203 1.547948 4.248774 6.304998 6.299182 2.834293 1.946853 6.703160 3.208351 0.973726 0.000000 4.999555 5.822645 4.530868 6.048926 4.105006 6.038640 3.073012 0.967211 8.430576 8.508558 2.548365 2.999415 7.009984 7.460133 1.518884 7.233543 8.143938 7.509908 0.000000 5.115421 6.096758 4.759672 5.993653 4.106480 6.336710 3.315647 1.537694 8.396776 8.947995 3.031556 3.666325 7.319297 7.653326 2.072629 7.620184 8.181936 7.493302 0.967339 0.000000 3.773130 2.825688 3.678023 4.270242 5.020912 2.867063 5.332210 8.311551 4.865774 0.966835 5.787581 5.197458 2.537293 3.000650 6.462467 1.508131 3.997063 4.094951 7.604463 8.076684 0.000000 3.032424 1.914059 3.225096 3.623830 4.206218 2.896815 4.569075 7.779962 4.863651 1.546502 5.090752 4.587864 2.831027 3.156626 5.838395 1.942061 3.952067 3.819048 7.071462 7.500149 0.973323 0.000000 2.030256 2.636912 3.180622 2.617932 0.966103 4.765706 1.982158 5.451417 5.953223 5.982663 2.969229 3.506177 5.471918 5.396597 3.573571 5.410267 5.403409 4.507223 4.737716 4.663422 5.443714 4.549269 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0418,-.5147,.6173;.4905,.5633,1.378;-.1225,-.1148,-.7471;.8463,-1.6162,.7318;-1.3825,-.8691,1.0425;1.4076,.3889,-1.548;-2.3979,.0825,.7686;-5.4896,.3484,-1.3336;3.5483,-2.1665,-1.1607;3.2602,2.3732,.7693;-3.1591,.7916,.5561;-2.7342,1.6178,.2752;2.3623,.6216,-1.569;2.8452,-.2221,-1.2096;-3.7466,.451,-.2176;2.4642,1.3548,-.8432;3.3675,-1.4588,-.5272;2.5836,-1.7453,-.0257;-4.6116,-.0566,-1.3583;-4.7674,-1.008,-1.2784;2.4138,2.3328,.3037;1.8027,1.8747,.9071;-1.4183,-1.1593,1.9633; 1.2445873 0.4148331 0.3954722 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 -1.90113198e+00 8.27129912e-01 -5.28048889e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.007877535 -0.002229794 -0.001335926 -0.006827433 -0.003354181 -0.005241002 0.000260184 0.007983057 -0.003234035 -0.002531610 -0.000098083 0.009603415 0.001497700 -0.001606591 0.000163827 0.000108047 0.000028861 0.000408374 -0.000681067 0.000722790 0.000884773 0.002421818 0.000134898 -0.002863976 -0.000316342 0.002108470 0.001835823 -0.002879173 -0.000306617 0.000790694 0.001030647 0.000663881 -0.001320315 -0.001115813 0.000052226 -0.001185507 -0.000129156 -0.000254468 -0.000608908 0.000519333 0.001199665 -0.002375366 -0.002437945 -0.001401061 -0.000112869 0.001901703 0.001390236 0.002016015 -0.001412236 0.000221875 0.000988515 0.002260017 -0.003956220 -0.000114103 -0.000269041 0.001532121 0.000260333 0.001185092 -0.000401516 0.003262776 -0.001160468 0.000507100 -0.001368604 0.001603213 -0.002109770 -0.001492771 -0.000905007 -0.000826881 0.001038835 0.009603415 0.002553461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016024968467 -784.016029410894 -0.000004442427 -784.016029424637 -0.000000013743 -784.016029453310 -0.000000028673 -784.016029453870 -0.000000000560 -784.016029453907 -0.000000000037 -784.016029454 6 7.814059396950e+02 -3.181503103662e+03 9.483180616988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT17586.600S Wed Jun 28 15:18:04 2023 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.026053 -0.433590 -0.470289 -0.474448 -0.831334 0.395256 0.578275 0.348138 0.338246 0.333636 -0.633819 0.360786 -0.688659 0.537417 0.562310 0.562223 -0.624223 0.346464 -0.639468 0.344265 -0.607108 0.335104 0.334765 1.00000 -24.65786 -24.65286 -24.65099 -19.19479 -19.19470 -19.15705 -19.15259 -19.15254 -19.13964 -6.86775 -1.20884 -1.16748 -1.16244 -1.09883 -1.09574 -1.04309 -1.04136 -1.03648 -1.02522 -0.59779 -0.59067 -0.59045 -0.58440 -0.57717 -0.55709 -0.55684 -0.55565 -0.53851 -0.51027 -0.50674 -0.45544 -0.45115 -0.43524 -0.43448 -0.42331 -0.41596 -0.41266 -0.40522 -0.40072 -0.39734 -0.38074 -0.37487 -0.35587 -0.35140 -0.34897 -0.33940 -0.00958 0.00937 0.02311 0.02632 0.05216 0.06305 0.08351 0.09204 0.10342 0.11718 0.12293 0.12563 0.13139 0.14139 0.14575 0.15291 0.15719 0.15974 0.16245 0.16831 0.17833 0.18247 0.18314 0.18999 0.19129 0.20356 0.21061 0.21320 0.21734 0.22351 0.23652 0.24714 0.25852 0.26387 0.26951 0.27281 0.28422 0.28664 0.28942 0.29750 0.30682 0.31413 0.31785 0.32711 0.33049 0.34579 0.35661 0.36195 0.38098 0.39388 0.41794 0.43281 0.46564 0.47501 0.47918 0.48350 0.48980 0.49277 0.50326 0.50594 0.51274 0.52216 0.53723 0.53892 0.54813 0.55725 0.58555 0.60008 0.61323 0.61709 0.62676 0.64305 0.66145 0.76580 0.89988 0.91507 0.92704 0.94201 0.94387 0.94877 0.96983 0.97224 0.97866 1.00230 1.00906 1.01212 1.02070 1.02927 1.04349 1.05818 1.07323 1.07468 1.09961 1.16763 1.17567 1.18691 1.20669 1.23514 1.24055 1.25703 1.27822 1.28415 1.31079 1.31915 1.33456 1.35456 1.36336 1.38143 1.38289 1.39743 1.40687 1.41056 1.42199 1.43043 1.43934 1.44325 1.45907 1.47284 1.48935 1.51397 1.52341 1.56709 1.59369 1.59660 1.60374 1.61782 1.62619 1.64108 1.66418 1.70224 1.72657 1.75162 1.81221 1.82646 1.84493 1.86060 1.90362 1.93634 1.97121 1.97864 1.98883 2.00016 2.00445 2.04190 2.05315 2.11082 2.16200 2.18142 2.19572 2.21164 2.25127 2.26963 2.31298 2.33559 2.37035 2.40916 2.42292 2.51976 2.55937 2.58289 2.59977 2.62494 2.66057 2.68265 2.68702 2.73358 2.75572 2.77029 2.79291 2.87079 3.09697 3.10637 3.11215 3.12633 3.13104 3.16185 3.16587 3.19126 3.23942 3.25193 3.25799 3.27723 3.27978 3.28508 3.29034 3.32094 3.45392 3.49802 3.51566 3.64605 3.67994 3.68424 3.76810 3.79682 3.80409 3.80537 3.81621 3.82478 3.83486 3.84007 3.84123 3.85242 3.85845 3.88763 3.89237 3.89499 3.90365 3.94639 3.96023 4.08462 4.20704 4.23036 4.36350 4.64106 4.65371 4.94217 4.94947 4.95617 5.00503 5.07460 5.15833 5.26468 5.33103 5.34593 5.38318 5.51891 5.57926 5.59850 5.60409 5.63625 5.65318 5.71650 5.81715 6.28994 6.29279 6.38736 6.39253 6.45480 6.51387 6.59007 6.60332 6.61662 14.53228 49.82759 49.84253 49.87086 49.87619 49.89673 49.93347 66.81937 66.82614 66.83977 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.069213 -0.492034 -0.460387 -0.497204 -0.782542 0.376833 0.570652 0.347402 0.345930 0.335129 -0.604462 0.363696 -0.565638 0.503290 0.553301 0.509921 -0.663669 0.359845 -0.649428 0.343585 -0.637251 0.344276 0.329543 1.00000 -2.45045193e+00 3.00901067e-01 -5.34655118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2284 0.7648 -1.3590 6.4207 21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888 48.7460 -21.5107 -27.2353 -1.6479 1.1670 5.8888 -243.8436 -12.8159 12.6164 4.9400 1.3413 -58.1865 2.1465 -13.0602 -5.4097 26.4604 -464.9198 -522.6669 -393.0436 68.3730 297.5349 -69.9589 44.8213 -24.0939 0.8610 -261.7319 -383.8523 -126.2260 97.7597 0.8631 6.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0160295 9.226E-9 6.399E-5 27.571349,-20.1983194,-7.3730296,-6.7681201,-17.6079915,6.6279327 C01 [X(B1F3H13O6)] 2.2496675 0.1479073 -1.1393997 0.000029948 -0.000047488 -0.000050459 -0.000056256 -0.000045898 -0.000086971 -0.000044927 -0.000006287 0.000079343 0.000010678 0.000106589 0.000096000 -0.000024352 0.000085283 -0.000048575 0.000045881 -0.000034197 0.000034204 0.000054831 -0.000015245 -0.000012653 0.000033226 -0.000007755 -0.000044997 0.000034615 -0.000071663 0.000037944 -0.000037545 -0.000022261 0.000032638 0.000032091 -0.000059948 -0.000073622 -0.000044905 0.000062594 -0.000023101 -0.000174327 -0.000138054 0.000043053 0.000077416 -0.000035003 -0.000090573 -0.000018779 0.000010926 0.000023232 0.000208409 0.000149188 0.000119117 -0.000008504 0.000070364 0.000064980 0.000023632 -0.000027586 -0.000027715 -0.000081213 0.000038102 -0.000031035 0.000002485 -0.000030037 -0.000000424 -0.000009626 -0.000032456 -0.000006652 -0.000059112 0.000096308 0.000004601 0.000006334 -0.000045478 -0.000038336 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3258,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF43 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3257,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; Optimization basicity/ CONF43 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4227 1.4241 1.4196 1.4504 1.799 1.4183 0.9661 0.9829 1.0618 0.9672 0.9669 0.9668 0.9706 1.0295 1.0365 1.0367 1.506 1.5189 1.5081 0.9737 0.9673 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 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 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7093 108.1004 111.9757 109.3078 107.2844 111.4083 117.1915 116.1806 112.773 111.0453 108.2123 109.7914 108.2936 104.6207 104.3559 106.6903 111.6581 105.8154 101.2898 110.9673 105.2838 110.999 111.3507 105.7078 100.7935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 21 1 9 1 18 21 1 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 162.3617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0951 170.9485 179.8679 171.1943 198.6389 179.5428 181.456 179.8291 181.6962 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 58.6027 -59.186 179.8785 68.7021 -61.1184 -50.4956 179.6839 -170.0954 60.0841 49.0806 -58.1623 -11.3826 106.5123 119.3958 -122.7094 156.2554 39.5568 -85.8011 157.5003 86.7067 -24.4465 -165.2764 83.5704 150.2205 39.4683 41.8064 -68.9457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00095 0.00185 0.00225 0.00308 0.00373 0.00475 0.00948 0.01094 0.01171 0.01295 0.01569 0.01773 0.02269 0.02376 0.02675 0.02775 0.02833 0.03004 0.03113 0.03414 0.03465 0.03719 0.03871 0.04175 0.04436 0.04691 0.04946 0.05158 0.05553 0.05703 0.06905 0.07774 0.07999 0.08296 0.08470 0.08821 0.08871 0.09469 0.09812 0.11654 0.13698 0.15522 0.18651 0.23950 0.26763 0.28243 0.30877 0.33205 0.34977 0.35463 0.38283 0.43031 0.44470 0.48740 0.50112 0.50910 0.52013 0.52136 0.52174 0.52280 0.52371 0.79179 Angle between quadratic step and forces= 74.65 degrees. 1 2 3 0.00802942 0.00003089 0.00000000 0.00001860 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68850 2.69114 2.68264 2.74093 3.39962 2.68015 1.82567 1.85740 2.00645 1.82776 1.82711 1.82705 1.83418 1.94544 1.95863 1.95904 2.84586 2.87028 2.84995 1.84008 1.82801 1.83931 1.89734 1.88671 1.95435 1.90778 1.87247 1.94444 2.04538 2.02773 1.96826 1.93811 1.88866 1.91622 1.89008 1.82598 1.82135 1.86210 1.94880 1.84683 1.76784 1.93674 1.83755 1.93730 1.94344 1.84495 1.75918 2.83375 3.14325 2.98361 3.13929 2.98790 3.46690 3.13361 3.16701 3.13861 3.17120 1.02281 -1.03299 3.13947 1.19908 -1.06672 -0.88131 3.13608 -2.96873 1.04866 0.85662 -1.01512 -0.19866 1.85899 2.08385 -2.14168 2.72717 0.69040 -1.49751 2.74890 1.51332 -0.42667 -2.88462 1.45858 2.62184 0.68885 0.72966 -1.20333 0.00010 -0.00006 0.00008 0.00003 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00005 0.00005 -0.00002 -0.00011 -0.00017 -0.00000 -0.00002 0.00006 0.00001 0.00003 -0.00009 0.00004 0.00005 -0.00001 -0.00015 0.00002 0.00004 -0.00002 0.00013 -0.00003 -0.00005 0.00003 -0.00012 0.00002 -0.00009 0.00008 0.00004 0.00007 -0.00000 -0.00006 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00011 0.00004 0.00000 -0.00004 0.00014 -0.00016 -0.00005 -0.00005 -0.00001 -0.00008 0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00005 -0.00006 0.00010 0.00008 -0.00002 -0.00007 -0.00000 -0.00004 0.00004 -0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00002 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 -0.00021 0.00032 0.00073 -0.00046 -0.00631 0.00174 0.00004 0.00034 -0.00074 0.00011 -0.00002 0.00007 0.00014 0.00038 -0.00010 -0.00197 -0.00062 -0.00132 0.00570 0.00014 0.00009 -0.00032 0.00034 0.00042 0.00048 -0.00151 0.00009 0.00012 -0.00262 0.00374 0.00028 0.00066 -0.00091 -0.00089 -0.00049 0.00004 0.00015 0.00065 0.00190 -0.00028 -0.00198 -0.00054 -0.00015 -0.00093 0.00043 -0.00049 -0.00209 0.00368 -0.00111 0.00087 0.00006 -0.00053 -0.00184 -0.00004 -0.00124 0.00069 -0.00202 -0.00022 -0.00005 0.00061 0.01211 0.00729 0.01136 0.00654 0.01308 0.00825 -0.00440 -0.00547 0.00063 -0.00118 0.00495 0.00315 -0.00177 -0.00079 -0.00375 -0.00277 0.00072 0.00156 0.00135 0.00219 -0.00262 -0.00076 -0.00267 -0.00081 -0.00021 0.00032 0.00073 -0.00046 -0.00631 0.00174 0.00004 0.00034 -0.00074 0.00011 -0.00002 0.00007 0.00014 0.00038 -0.00010 -0.00197 -0.00062 -0.00132 0.00570 0.00014 0.00009 -0.00032 0.00034 0.00042 0.00048 -0.00151 0.00009 0.00012 -0.00262 0.00373 0.00028 0.00065 -0.00091 -0.00090 -0.00049 0.00004 0.00015 0.00064 0.00190 -0.00028 -0.00198 -0.00054 -0.00015 -0.00094 0.00043 -0.00050 -0.00209 0.00368 -0.00111 0.00087 0.00006 -0.00053 -0.00184 -0.00004 -0.00124 0.00069 -0.00202 -0.00022 -0.00005 0.00061 0.01212 0.00729 0.01136 0.00653 0.01308 0.00825 -0.00440 -0.00547 0.00063 -0.00118 0.00495 0.00315 -0.00177 -0.00079 -0.00375 -0.00277 0.00072 0.00156 0.00135 0.00219 -0.00262 -0.00077 -0.00267 -0.00081 2.68830 2.69146 2.68337 2.74048 3.39331 2.68189 1.82571 1.85774 2.00571 1.82787 1.82709 1.82712 1.83432 1.94582 1.95853 1.95707 2.84524 2.86896 2.85565 1.84022 1.82810 1.83899 1.89767 1.88712 1.95483 1.90627 1.87256 1.94457 2.04276 2.03147 1.96854 1.93876 1.88775 1.91533 1.88959 1.82602 1.82150 1.86274 1.95071 1.84655 1.76587 1.93621 1.83739 1.93636 1.94387 1.84445 1.75709 2.83742 3.14215 2.98449 3.13935 2.98738 3.46506 3.13357 3.16577 3.13930 3.16918 1.02259 -1.03304 3.14008 1.21119 -1.05943 -0.86995 -3.14058 -2.95565 1.05691 0.85222 -1.02060 -0.19803 1.85781 2.08880 -2.13853 2.72540 0.68961 -1.50126 2.74613 1.51404 -0.42511 -2.88327 1.46077 2.61922 0.68809 0.72699 -1.20414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000059 0.019720 0.008034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.144020e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.7720224970 23 23 23 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) -0.0206807227 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422695 0.000000 1.424088 2.313409 0.000000 1.419594 2.300923 2.319514 0.000000 1.450439 2.381646 2.314997 2.371111 0.000000 2.757873 3.071370 1.799001 3.087610 4.009725 0.000000 2.435260 2.990888 2.741085 3.662176 1.418275 4.465671 0.000000 5.850539 6.569658 5.418834 6.947583 4.898602 6.900612 3.748114 0.000000 4.333468 4.821543 4.225590 3.344463 5.554293 3.356044 6.643589 9.382848 0.000000 4.389308 3.364145 4.464549 4.662983 5.669316 3.569232 6.104190 9.223885 4.941373 0.000000 3.380413 3.747942 3.426446 4.676656 2.480023 5.044197 1.061765 3.032919 7.529049 6.614668 0.000000 3.451501 3.567442 3.296571 4.846291 2.932585 4.689145 1.647302 3.433898 7.473402 6.061923 0.970608 0.000000 3.442524 3.491736 2.718860 3.549664 4.802677 0.982896 5.330527 7.860160 3.057319 3.056445 5.918676 5.510644 0.000000 3.429028 3.585743 3.005475 3.115841 4.833643 1.598324 5.612148 8.355210 2.068221 3.289977 6.340099 6.059626 1.036464 0.000000 3.918530 4.528987 3.705993 5.125363 2.986553 5.323478 1.710966 2.072169 7.807446 7.332377 1.029484 1.621483 6.258919 6.699931 0.000000 3.450818 3.075061 2.976573 3.731664 4.826850 1.595643 5.277926 8.032153 3.698121 2.066629 5.822063 5.323780 1.036680 1.663172 6.307298 0.000000 3.718235 3.999552 3.746383 2.822557 5.037342 2.880556 6.106970 9.075517 0.966867 4.046828 6.988186 6.880406 2.534576 1.505966 7.372540 2.971947 0.000000 2.970026 3.417819 3.240725 1.899721 4.199887 2.873233 5.365382 8.442203 1.547948 4.248774 6.304998 6.299182 2.834293 1.946853 6.703160 3.208351 0.973726 0.000000 4.999555 5.822645 4.530868 6.048926 4.105006 6.038640 3.073012 0.967211 8.430576 8.508558 2.548365 2.999415 7.009984 7.460133 1.518884 7.233543 8.143938 7.509908 0.000000 5.115421 6.096758 4.759672 5.993653 4.106480 6.336710 3.315647 1.537694 8.396776 8.947995 3.031556 3.666325 7.319297 7.653326 2.072629 7.620184 8.181936 7.493302 0.967339 0.000000 3.773130 2.825688 3.678023 4.270242 5.020912 2.867063 5.332210 8.311551 4.865774 0.966835 5.787581 5.197458 2.537293 3.000650 6.462467 1.508131 3.997063 4.094951 7.604463 8.076684 0.000000 3.032424 1.914059 3.225096 3.623830 4.206218 2.896815 4.569075 7.779962 4.863651 1.546502 5.090752 4.587864 2.831027 3.156626 5.838395 1.942061 3.952067 3.819048 7.071462 7.500149 0.973323 0.000000 2.030256 2.636912 3.180622 2.617932 0.966103 4.765706 1.982158 5.451417 5.953223 5.982663 2.969229 3.506177 5.471918 5.396597 3.573571 5.410267 5.403409 4.507223 4.737716 4.663422 5.443714 4.549269 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0418,-.5147,.6173;.4905,.5633,1.378;-.1225,-.1148,-.7471;.8463,-1.6162,.7318;-1.3825,-.8691,1.0425;1.4076,.3889,-1.548;-2.3979,.0825,.7686;-5.4896,.3484,-1.3336;3.5483,-2.1665,-1.1607;3.2602,2.3732,.7693;-3.1591,.7916,.5561;-2.7342,1.6178,.2752;2.3623,.6216,-1.569;2.8452,-.2221,-1.2096;-3.7466,.451,-.2176;2.4642,1.3548,-.8432;3.3675,-1.4588,-.5272;2.5836,-1.7453,-.0257;-4.6116,-.0566,-1.3583;-4.7674,-1.008,-1.2784;2.4138,2.3328,.3037;1.8027,1.8747,.9071;-1.4183,-1.1593,1.9633; 1.2445873 0.4148331 0.3954722 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= 298 RedAO= T EigKep= 1.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016029453941 -784.016029454 1 7.814059490016e+02 -3.181503120059e+03 9.483180687893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.81D+01 1.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D+00 1.41D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.82D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.67D-05 6.51D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-07 3.53D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.21D-10 9.79D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.00D-13 2.52D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.18D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.154 -1.490 79.369 2.101 0.762 75.175 75.797 -1.068 75.784 1.773 0.273 72.156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2776.100S Wed Jun 28 15:24:25 2023 -24.65786 -24.65286 -24.65099 -19.19479 -19.19470 -19.15705 -19.15259 -19.15254 -19.13964 -6.86775 -1.20884 -1.16748 -1.16244 -1.09883 -1.09574 -1.04309 -1.04136 -1.03648 -1.02522 -0.59779 -0.59067 -0.59045 -0.58440 -0.57717 -0.55709 -0.55684 -0.55565 -0.53851 -0.51027 -0.50674 -0.45544 -0.45115 -0.43524 -0.43448 -0.42331 -0.41596 -0.41266 -0.40522 -0.40072 -0.39734 -0.38074 -0.37487 -0.35587 -0.35140 -0.34897 -0.33940 -0.00958 0.00937 0.02311 0.02632 0.05216 0.06305 0.08351 0.09204 0.10342 0.11718 0.12293 0.12563 0.13139 0.14139 0.14575 0.15291 0.15719 0.15974 0.16245 0.16831 0.17833 0.18247 0.18314 0.18999 0.19129 0.20356 0.21061 0.21320 0.21734 0.22351 0.23652 0.24714 0.25852 0.26387 0.26951 0.27281 0.28422 0.28664 0.28942 0.29750 0.30682 0.31413 0.31785 0.32711 0.33049 0.34579 0.35661 0.36195 0.38098 0.39388 0.41794 0.43281 0.46564 0.47501 0.47918 0.48350 0.48980 0.49277 0.50326 0.50594 0.51274 0.52216 0.53723 0.53892 0.54813 0.55725 0.58555 0.60008 0.61323 0.61709 0.62676 0.64305 0.66145 0.76580 0.89988 0.91507 0.92704 0.94201 0.94387 0.94877 0.96983 0.97224 0.97866 1.00230 1.00906 1.01212 1.02069 1.02927 1.04349 1.05818 1.07323 1.07468 1.09961 1.16763 1.17567 1.18691 1.20669 1.23514 1.24055 1.25703 1.27822 1.28415 1.31079 1.31915 1.33456 1.35456 1.36336 1.38143 1.38289 1.39743 1.40687 1.41056 1.42199 1.43043 1.43934 1.44325 1.45907 1.47284 1.48935 1.51397 1.52341 1.56709 1.59369 1.59660 1.60374 1.61782 1.62619 1.64108 1.66418 1.70224 1.72657 1.75162 1.81221 1.82646 1.84493 1.86060 1.90362 1.93634 1.97121 1.97864 1.98883 2.00016 2.00445 2.04190 2.05315 2.11082 2.16200 2.18142 2.19572 2.21164 2.25127 2.26963 2.31298 2.33559 2.37035 2.40916 2.42292 2.51976 2.55937 2.58289 2.59977 2.62494 2.66057 2.68265 2.68702 2.73358 2.75572 2.77029 2.79291 2.87079 3.09697 3.10637 3.11215 3.12633 3.13104 3.16185 3.16587 3.19126 3.23942 3.25193 3.25799 3.27723 3.27978 3.28508 3.29034 3.32094 3.45392 3.49802 3.51566 3.64605 3.67994 3.68424 3.76810 3.79682 3.80409 3.80537 3.81621 3.82478 3.83486 3.84007 3.84123 3.85242 3.85845 3.88763 3.89237 3.89499 3.90365 3.94639 3.96023 4.08462 4.20704 4.23036 4.36350 4.64106 4.65371 4.94217 4.94947 4.95617 5.00503 5.07460 5.15833 5.26468 5.33103 5.34593 5.38318 5.51891 5.57926 5.59850 5.60409 5.63624 5.65318 5.71650 5.81715 6.28994 6.29279 6.38736 6.39253 6.45480 6.51387 6.59007 6.60332 6.61661 14.53228 49.82759 49.84253 49.87086 49.87618 49.89673 49.93347 66.81937 66.82614 66.83977 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.069213 -0.492034 -0.460387 -0.497204 -0.782542 0.376833 0.570652 0.347402 0.345931 0.335129 -0.604462 0.363696 -0.565638 0.503290 0.553301 0.509921 -0.663669 0.359845 -0.649428 0.343585 -0.637251 0.344276 0.329543 1.00000 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 1.069213 -0.492034 -0.460387 -0.497204 -0.452999 0.883187 0.824405 0.042107 0.041559 0.042153 1.00000 -2.45045204e+00 3.00901006e-01 -5.34654516e-01 8.01538455e+01 -1.49033531e+00 7.93690964e+01 2.10103231e+00 7.61707645e-01 7.51753523e+01 -15.0162 -0.0009 0.0008 0.0011 8.2147 19.0054 24.5944 30.6173 40.6134 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 61 62 63 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0160295 1.767E-9 6.399E-5 0.1721492 0.1906862 -783.8253433 -783.8243991 -783.8921345 27.5713485,-20.1983197,-7.3730289,-6.7681212,-17.6079902,6.6279335 C01 [X(B1F3H13O6)] 2.2496675 0.1479067 -1.1393997 2.4735817 -0.0980416 -0.0806907 -0.1480693 2.2379915 0.0980891 -0.0177179 0.0448038 2.2966246 -1.162155 -0.0708636 -0.3560798 -0.0862154 -0.6882598 -0.1195697 -0.3835198 -0.1014938 -0.8676101 -0.7419984 0.0258373 0.0467198 0.0640585 -1.3307648 0.0901125 0.0336811 0.1154733 -0.6008721 -0.8018093 0.0713317 0.3308935 0.0736524 -0.6371303 -0.0089683 0.3214679 -0.0140168 -1.2950681 -1.4393946 0.2883013 0.3219654 0.2803243 -0.9071186 0.023704 0.3491211 0.0430135 -1.2629763 0.7700523 -0.1982739 -0.0560101 -0.1255709 0.5582198 0.005439 -0.0616944 0.0167099 0.3835115 0.7589557 0.1633825 -0.6493054 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3258,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3257,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF43 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.7720224970 23 23 23 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) -0.0206807227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422695 0.000000 1.424088 2.313409 0.000000 1.419594 2.300923 2.319514 0.000000 1.450439 2.381646 2.314997 2.371111 0.000000 2.757873 3.071370 1.799001 3.087610 4.009725 0.000000 2.435260 2.990888 2.741085 3.662176 1.418275 4.465671 0.000000 5.850539 6.569658 5.418834 6.947583 4.898602 6.900612 3.748114 0.000000 4.333468 4.821543 4.225590 3.344463 5.554293 3.356044 6.643589 9.382848 0.000000 4.389308 3.364145 4.464549 4.662983 5.669316 3.569232 6.104190 9.223885 4.941373 0.000000 3.380413 3.747942 3.426446 4.676656 2.480023 5.044197 1.061765 3.032919 7.529049 6.614668 0.000000 3.451501 3.567442 3.296571 4.846291 2.932585 4.689145 1.647302 3.433898 7.473402 6.061923 0.970608 0.000000 3.442524 3.491736 2.718860 3.549664 4.802677 0.982896 5.330527 7.860160 3.057319 3.056445 5.918676 5.510644 0.000000 3.429028 3.585743 3.005475 3.115841 4.833643 1.598324 5.612148 8.355210 2.068221 3.289977 6.340099 6.059626 1.036464 0.000000 3.918530 4.528987 3.705993 5.125363 2.986553 5.323478 1.710966 2.072169 7.807446 7.332377 1.029484 1.621483 6.258919 6.699931 0.000000 3.450818 3.075061 2.976573 3.731664 4.826850 1.595643 5.277926 8.032153 3.698121 2.066629 5.822063 5.323780 1.036680 1.663172 6.307298 0.000000 3.718235 3.999552 3.746383 2.822557 5.037342 2.880556 6.106970 9.075517 0.966867 4.046828 6.988186 6.880406 2.534576 1.505966 7.372540 2.971947 0.000000 2.970026 3.417819 3.240725 1.899721 4.199887 2.873233 5.365382 8.442203 1.547948 4.248774 6.304998 6.299182 2.834293 1.946853 6.703160 3.208351 0.973726 0.000000 4.999555 5.822645 4.530868 6.048926 4.105006 6.038640 3.073012 0.967211 8.430576 8.508558 2.548365 2.999415 7.009984 7.460133 1.518884 7.233543 8.143938 7.509908 0.000000 5.115421 6.096758 4.759672 5.993653 4.106480 6.336710 3.315647 1.537694 8.396776 8.947995 3.031556 3.666325 7.319297 7.653326 2.072629 7.620184 8.181936 7.493302 0.967339 0.000000 3.773130 2.825688 3.678023 4.270242 5.020912 2.867063 5.332210 8.311551 4.865774 0.966835 5.787581 5.197458 2.537293 3.000650 6.462467 1.508131 3.997063 4.094951 7.604463 8.076684 0.000000 3.032424 1.914059 3.225096 3.623830 4.206218 2.896815 4.569075 7.779962 4.863651 1.546502 5.090752 4.587864 2.831027 3.156626 5.838395 1.942061 3.952067 3.819048 7.071462 7.500149 0.973323 0.000000 2.030256 2.636912 3.180622 2.617932 0.966103 4.765706 1.982158 5.451417 5.953223 5.982663 2.969229 3.506177 5.471918 5.396597 3.573571 5.410267 5.403409 4.507223 4.737716 4.663422 5.443714 4.549269 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0418,-.5147,.6173;.4905,.5633,1.378;-.1225,-.1148,-.7471;.8463,-1.6162,.7318;-1.3825,-.8691,1.0425;1.4076,.3889,-1.548;-2.3979,.0825,.7686;-5.4896,.3484,-1.3336;3.5483,-2.1665,-1.1607;3.2602,2.3732,.7693;-3.1591,.7916,.5561;-2.7342,1.6178,.2752;2.3623,.6216,-1.569;2.8452,-.2221,-1.2096;-3.7466,.451,-.2176;2.4642,1.3548,-.8432;3.3675,-1.4588,-.5272;2.5836,-1.7453,-.0257;-4.6116,-.0566,-1.3583;-4.7674,-1.008,-1.2784;2.4138,2.3328,.3037;1.8027,1.8747,.9071;-1.4183,-1.1593,1.9633; 1.2445873 0.4148331 0.3954722 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= 298 RedAO= T EigKep= 1.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016029453922 -784.016029454 1 7.814059360652e+02 -3.181503116654e+03 9.483180783212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT58.200S Wed Jun 28 15:24:34 2023 -24.65786 -24.65286 -24.65099 -19.19479 -19.19470 -19.15705 -19.15259 -19.15254 -19.13964 -6.86775 -1.20884 -1.16748 -1.16244 -1.09883 -1.09574 -1.04309 -1.04136 -1.03648 -1.02522 -0.59779 -0.59067 -0.59045 -0.58440 -0.57717 -0.55709 -0.55684 -0.55565 -0.53851 -0.51027 -0.50674 -0.45544 -0.45115 -0.43524 -0.43448 -0.42331 -0.41596 -0.41266 -0.40522 -0.40072 -0.39734 -0.38074 -0.37487 -0.35587 -0.35140 -0.34897 -0.33940 -0.00958 0.00937 0.02311 0.02632 0.05216 0.06305 0.08351 0.09204 0.10342 0.11718 0.12293 0.12563 0.13139 0.14139 0.14575 0.15291 0.15719 0.15974 0.16245 0.16831 0.17833 0.18247 0.18314 0.18999 0.19129 0.20356 0.21061 0.21320 0.21734 0.22351 0.23652 0.24714 0.25852 0.26387 0.26951 0.27281 0.28422 0.28664 0.28942 0.29750 0.30682 0.31413 0.31785 0.32711 0.33049 0.34579 0.35661 0.36195 0.38098 0.39388 0.41794 0.43281 0.46564 0.47501 0.47918 0.48350 0.48980 0.49277 0.50326 0.50594 0.51274 0.52216 0.53723 0.53892 0.54813 0.55725 0.58555 0.60008 0.61323 0.61709 0.62676 0.64305 0.66145 0.76580 0.89988 0.91507 0.92704 0.94201 0.94387 0.94877 0.96983 0.97224 0.97866 1.00230 1.00906 1.01212 1.02070 1.02927 1.04349 1.05818 1.07323 1.07468 1.09961 1.16763 1.17567 1.18691 1.20669 1.23514 1.24055 1.25703 1.27822 1.28415 1.31079 1.31915 1.33456 1.35456 1.36336 1.38143 1.38289 1.39743 1.40687 1.41056 1.42199 1.43043 1.43934 1.44325 1.45907 1.47284 1.48935 1.51397 1.52341 1.56709 1.59369 1.59660 1.60374 1.61782 1.62619 1.64108 1.66418 1.70224 1.72657 1.75162 1.81221 1.82646 1.84493 1.86060 1.90362 1.93634 1.97121 1.97864 1.98883 2.00016 2.00445 2.04190 2.05315 2.11082 2.16200 2.18142 2.19572 2.21164 2.25127 2.26963 2.31298 2.33559 2.37035 2.40916 2.42292 2.51976 2.55937 2.58289 2.59977 2.62494 2.66057 2.68265 2.68702 2.73358 2.75572 2.77029 2.79291 2.87079 3.09697 3.10637 3.11215 3.12633 3.13104 3.16185 3.16587 3.19126 3.23942 3.25193 3.25799 3.27723 3.27978 3.28508 3.29034 3.32094 3.45392 3.49802 3.51566 3.64605 3.67994 3.68424 3.76810 3.79682 3.80409 3.80537 3.81621 3.82478 3.83486 3.84007 3.84123 3.85242 3.85845 3.88763 3.89237 3.89499 3.90365 3.94639 3.96023 4.08462 4.20704 4.23036 4.36350 4.64106 4.65371 4.94217 4.94947 4.95617 5.00503 5.07460 5.15833 5.26468 5.33103 5.34593 5.38318 5.51891 5.57926 5.59850 5.60409 5.63625 5.65318 5.71650 5.81715 6.28994 6.29279 6.38736 6.39253 6.45480 6.51387 6.59007 6.60332 6.61662 14.53228 49.82759 49.84253 49.87086 49.87619 49.89673 49.93347 66.81937 66.82614 66.83977 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.069213 -0.492034 -0.460387 -0.497204 -0.782542 0.376833 0.570652 0.347402 0.345930 0.335129 -0.604462 0.363696 -0.565638 0.503290 0.553301 0.509921 -0.663668 0.359845 -0.649428 0.343585 -0.637251 0.344276 0.329543 1.00000 -6.2284 0.7648 -1.3590 6.4207 21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888 48.7460 -21.5107 -27.2353 -1.6479 1.1670 5.8888 -243.8436 -12.8159 12.6164 4.9400 1.3413 -58.1865 2.1465 -13.0602 -5.4097 26.4604 -464.9200 -522.6669 -393.0436 68.3730 297.5348 -69.9589 44.8213 -24.0939 0.8610 -261.7320 -383.8524 -126.2260 97.7597 0.8631 6.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF43 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160295 RMSD=2.304e-09 Dipole=2.2496675,0.1479076,-1.1393996 Quadrupole=27.57135,-20.1983197,-7.3730303,-6.7681205,-17.6079909,6.6279326 PG=C01 [X(B1F3H13O6)] 0 0.0930320906 -0.6767914161 0.4737361395 0 -0.9306493457 -1.1527198002 -0.3920748369 0 0.3257500949 0.6997244189 0.1925370624 0 -0.3625000539 -0.8121084866 1.8114306894 0 1.346712984 -1.3766055583 0.2680257174 0 -1.0706246739 1.8211068542 0.3629590318 0 2.0049265866 -1.1321492815 -0.9642487759 0 5.1933546048 0.4241230731 -2.1726769458 0 -2.2272290568 1.4027712433 3.4855046245 0 -3.9513706507 0.2031876956 -0.9872460344 0 2.5013513175 -0.9426562034 -1.8834877647 0 1.8894258657 -0.4645826606 -2.4657874724 0 -2.0179777451 2.0423521491 0.5031646514 0 -2.2458614465 1.6408023523 1.4311109102 0 3.323737749 -0.3456327371 -1.7189229529 0 -2.5220732739 1.4715044549 -0.2002032472 0 -2.4444390969 0.8691642121 2.7090286146 0 -1.7390535276 0.2014633529 2.6401120923 0 4.5370002976 0.5338147069 -1.4707773005 0 4.9901669786 0.2773052136 -0.6555543191 0 -3.0633656605 0.5042992272 -1.2229324974 0 -2.4787499042 -0.260287021 -1.0780547081 0 1.2791093564 -2.3242834948 0.4432161236 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3257,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF43 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.7720224970 23 23 23 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) -0.0206807227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422695 0.000000 1.424088 2.313409 0.000000 1.419594 2.300923 2.319514 0.000000 1.450439 2.381646 2.314997 2.371111 0.000000 2.757873 3.071370 1.799001 3.087610 4.009725 0.000000 2.435260 2.990888 2.741085 3.662176 1.418275 4.465671 0.000000 5.850539 6.569658 5.418834 6.947583 4.898602 6.900612 3.748114 0.000000 4.333468 4.821543 4.225590 3.344463 5.554293 3.356044 6.643589 9.382848 0.000000 4.389308 3.364145 4.464549 4.662983 5.669316 3.569232 6.104190 9.223885 4.941373 0.000000 3.380413 3.747942 3.426446 4.676656 2.480023 5.044197 1.061765 3.032919 7.529049 6.614668 0.000000 3.451501 3.567442 3.296571 4.846291 2.932585 4.689145 1.647302 3.433898 7.473402 6.061923 0.970608 0.000000 3.442524 3.491736 2.718860 3.549664 4.802677 0.982896 5.330527 7.860160 3.057319 3.056445 5.918676 5.510644 0.000000 3.429028 3.585743 3.005475 3.115841 4.833643 1.598324 5.612148 8.355210 2.068221 3.289977 6.340099 6.059626 1.036464 0.000000 3.918530 4.528987 3.705993 5.125363 2.986553 5.323478 1.710966 2.072169 7.807446 7.332377 1.029484 1.621483 6.258919 6.699931 0.000000 3.450818 3.075061 2.976573 3.731664 4.826850 1.595643 5.277926 8.032153 3.698121 2.066629 5.822063 5.323780 1.036680 1.663172 6.307298 0.000000 3.718235 3.999552 3.746383 2.822557 5.037342 2.880556 6.106970 9.075517 0.966867 4.046828 6.988186 6.880406 2.534576 1.505966 7.372540 2.971947 0.000000 2.970026 3.417819 3.240725 1.899721 4.199887 2.873233 5.365382 8.442203 1.547948 4.248774 6.304998 6.299182 2.834293 1.946853 6.703160 3.208351 0.973726 0.000000 4.999555 5.822645 4.530868 6.048926 4.105006 6.038640 3.073012 0.967211 8.430576 8.508558 2.548365 2.999415 7.009984 7.460133 1.518884 7.233543 8.143938 7.509908 0.000000 5.115421 6.096758 4.759672 5.993653 4.106480 6.336710 3.315647 1.537694 8.396776 8.947995 3.031556 3.666325 7.319297 7.653326 2.072629 7.620184 8.181936 7.493302 0.967339 0.000000 3.773130 2.825688 3.678023 4.270242 5.020912 2.867063 5.332210 8.311551 4.865774 0.966835 5.787581 5.197458 2.537293 3.000650 6.462467 1.508131 3.997063 4.094951 7.604463 8.076684 0.000000 3.032424 1.914059 3.225096 3.623830 4.206218 2.896815 4.569075 7.779962 4.863651 1.546502 5.090752 4.587864 2.831027 3.156626 5.838395 1.942061 3.952067 3.819048 7.071462 7.500149 0.973323 0.000000 2.030256 2.636912 3.180622 2.617932 0.966103 4.765706 1.982158 5.451417 5.953223 5.982663 2.969229 3.506177 5.471918 5.396597 3.573571 5.410267 5.403409 4.507223 4.737716 4.663422 5.443714 4.549269 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0418,-.5147,.6173;.4905,.5633,1.378;-.1225,-.1148,-.7471;.8463,-1.6162,.7318;-1.3825,-.8691,1.0425;1.4076,.3889,-1.548;-2.3979,.0825,.7686;-5.4896,.3484,-1.3336;3.5483,-2.1665,-1.1607;3.2602,2.3732,.7693;-3.1591,.7916,.5561;-2.7342,1.6178,.2752;2.3623,.6216,-1.569;2.8452,-.2221,-1.2096;-3.7466,.451,-.2176;2.4642,1.3548,-.8432;3.3675,-1.4588,-.5272;2.5836,-1.7453,-.0257;-4.6116,-.0566,-1.3583;-4.7674,-1.008,-1.2784;2.4138,2.3328,.3037;1.8027,1.8747,.9071;-1.4183,-1.1593,1.9633; 1.2445873 0.4148331 0.3954722 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= 298 RedAO= T EigKep= 1.88D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016029453922 -784.016029454 1 7.814059360652e+02 -3.181503116654e+03 9.483180783212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1080.300S Wed Jun 28 15:27:14 2023 -24.65786 -24.65286 -24.65099 -19.19479 -19.19470 -19.15705 -19.15259 -19.15254 -19.13964 -6.86775 -1.20884 -1.16748 -1.16244 -1.09883 -1.09574 -1.04309 -1.04136 -1.03648 -1.02522 -0.59779 -0.59067 -0.59045 -0.58440 -0.57717 -0.55709 -0.55684 -0.55565 -0.53851 -0.51027 -0.50674 -0.45544 -0.45115 -0.43524 -0.43448 -0.42331 -0.41596 -0.41266 -0.40522 -0.40072 -0.39734 -0.38074 -0.37487 -0.35587 -0.35140 -0.34897 -0.33940 -0.00958 0.00937 0.02311 0.02632 0.05216 0.06305 0.08351 0.09204 0.10342 0.11718 0.12293 0.12563 0.13139 0.14139 0.14575 0.15291 0.15719 0.15974 0.16245 0.16831 0.17833 0.18247 0.18314 0.18999 0.19129 0.20356 0.21061 0.21320 0.21734 0.22351 0.23652 0.24714 0.25852 0.26387 0.26951 0.27281 0.28422 0.28664 0.28942 0.29750 0.30682 0.31413 0.31785 0.32711 0.33049 0.34579 0.35661 0.36195 0.38098 0.39388 0.41794 0.43281 0.46564 0.47501 0.47918 0.48350 0.48980 0.49277 0.50326 0.50594 0.51274 0.52216 0.53723 0.53892 0.54813 0.55725 0.58555 0.60008 0.61323 0.61709 0.62676 0.64305 0.66145 0.76580 0.89988 0.91507 0.92704 0.94201 0.94387 0.94877 0.96983 0.97224 0.97866 1.00230 1.00906 1.01212 1.02070 1.02927 1.04349 1.05818 1.07323 1.07468 1.09961 1.16763 1.17567 1.18691 1.20669 1.23514 1.24055 1.25703 1.27822 1.28415 1.31079 1.31915 1.33456 1.35456 1.36336 1.38143 1.38289 1.39743 1.40687 1.41056 1.42199 1.43043 1.43934 1.44325 1.45907 1.47284 1.48935 1.51397 1.52341 1.56709 1.59369 1.59660 1.60374 1.61782 1.62619 1.64108 1.66418 1.70224 1.72657 1.75162 1.81221 1.82646 1.84493 1.86060 1.90362 1.93634 1.97121 1.97864 1.98883 2.00016 2.00445 2.04190 2.05315 2.11082 2.16200 2.18142 2.19572 2.21164 2.25127 2.26963 2.31298 2.33559 2.37035 2.40916 2.42292 2.51976 2.55937 2.58289 2.59977 2.62494 2.66057 2.68265 2.68702 2.73358 2.75572 2.77029 2.79291 2.87079 3.09697 3.10637 3.11215 3.12633 3.13104 3.16185 3.16587 3.19126 3.23942 3.25193 3.25799 3.27723 3.27978 3.28508 3.29034 3.32094 3.45392 3.49802 3.51566 3.64605 3.67994 3.68424 3.76810 3.79682 3.80409 3.80537 3.81621 3.82478 3.83486 3.84007 3.84123 3.85242 3.85845 3.88763 3.89237 3.89499 3.90365 3.94639 3.96023 4.08462 4.20704 4.23036 4.36350 4.64106 4.65371 4.94217 4.94947 4.95617 5.00503 5.07460 5.15833 5.26468 5.33103 5.34593 5.38318 5.51891 5.57926 5.59850 5.60409 5.63625 5.65318 5.71650 5.81715 6.28994 6.29279 6.38736 6.39253 6.45480 6.51387 6.59007 6.60332 6.61662 14.53228 49.82759 49.84253 49.87086 49.87619 49.89673 49.93347 66.81937 66.82614 66.83977 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.069213 -0.492034 -0.460387 -0.497204 -0.782542 0.376833 0.570652 0.347402 0.345930 0.335129 -0.604462 0.363696 -0.565638 0.503290 0.553301 0.509921 -0.663668 0.359845 -0.649428 0.343585 -0.637251 0.344276 0.329543 1.00000 -6.2284 0.7648 -1.3590 6.4207 21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888 48.7460 -21.5107 -27.2353 -1.6479 1.1670 5.8888 -243.8436 -12.8159 12.6164 4.9400 1.3413 -58.1865 2.1465 -13.0602 -5.4097 26.4604 -464.9200 -522.6669 -393.0436 68.3730 297.5348 -69.9589 44.8213 -24.0939 0.8610 -261.7320 -383.8524 -126.2260 97.7597 0.8631 6.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF43 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160295 RMSD=2.304e-09 Dipole=2.2496675,0.1479076,-1.1393996 Quadrupole=27.57135,-20.1983197,-7.3730303,-6.7681205,-17.6079909,6.6279326 PG=C01 [X(B1F3H13O6)] 0 0.0930320906 -0.6767914161 0.4737361395 0 -0.9306493457 -1.1527198002 -0.3920748369 0 0.3257500949 0.6997244189 0.1925370624 0 -0.3625000539 -0.8121084866 1.8114306894 0 1.346712984 -1.3766055583 0.2680257174 0 -1.0706246739 1.8211068542 0.3629590318 0 2.0049265866 -1.1321492815 -0.9642487759 0 5.1933546048 0.4241230731 -2.1726769458 0 -2.2272290568 1.4027712433 3.4855046245 0 -3.9513706507 0.2031876956 -0.9872460344 0 2.5013513175 -0.9426562034 -1.8834877647 0 1.8894258657 -0.4645826606 -2.4657874724 0 -2.0179777451 2.0423521491 0.5031646514 0 -2.2458614465 1.6408023523 1.4311109102 0 3.323737749 -0.3456327371 -1.7189229529 0 -2.5220732739 1.4715044549 -0.2002032472 0 -2.4444390969 0.8691642121 2.7090286146 0 -1.7390535276 0.2014633529 2.6401120923 0 4.5370002976 0.5338147069 -1.4707773005 0 4.9901669786 0.2773052136 -0.6555543191 0 -3.0633656605 0.5042992272 -1.2229324974 0 -2.4787499042 -0.260287021 -1.0780547081 0 1.2791093564 -2.3242834948 0.4432161236 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.093,-.6768,.4737;-.9306,-1.1527,-.3921;.3257,.6997,.1925;-.3625,-.8121,1.8114;1.3467,-1.3766,.268;-1.0706,1.8211,.363;2.0049,-1.1321,-.9642;5.1934,.4241,-2.1727;-2.2272,1.4028,3.4855;-3.9514,.2032,-.9872;2.5014,-.9427,-1.8835;1.8894,-.4646,-2.4658;-2.018,2.0424,.5032;-2.2459,1.6408,1.4311;3.3237,-.3456,-1.7189;-2.5221,1.4715,-.2002;-2.4444,.8692,2.709;-1.7391,.2015,2.6401;4.537,.5338,-1.4708;4.9902,.2773,-.6556;-3.0634,.5043,-1.2229;-2.4787,-.2603,-1.0781;1.2791,-2.3243,.4432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF43 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 667.7720224970 23 23 23 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) -0.0206807227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422695 0.000000 1.424088 2.313409 0.000000 1.419594 2.300923 2.319514 0.000000 1.450439 2.381646 2.314997 2.371111 0.000000 2.757873 3.071370 1.799001 3.087610 4.009725 0.000000 2.435260 2.990888 2.741085 3.662176 1.418275 4.465671 0.000000 5.850539 6.569658 5.418834 6.947583 4.898602 6.900612 3.748114 0.000000 4.333468 4.821543 4.225590 3.344463 5.554293 3.356044 6.643589 9.382848 0.000000 4.389308 3.364145 4.464549 4.662983 5.669316 3.569232 6.104190 9.223885 4.941373 0.000000 3.380413 3.747942 3.426446 4.676656 2.480023 5.044197 1.061765 3.032919 7.529049 6.614668 0.000000 3.451501 3.567442 3.296571 4.846291 2.932585 4.689145 1.647302 3.433898 7.473402 6.061923 0.970608 0.000000 3.442524 3.491736 2.718860 3.549664 4.802677 0.982896 5.330527 7.860160 3.057319 3.056445 5.918676 5.510644 0.000000 3.429028 3.585743 3.005475 3.115841 4.833643 1.598324 5.612148 8.355210 2.068221 3.289977 6.340099 6.059626 1.036464 0.000000 3.918530 4.528987 3.705993 5.125363 2.986553 5.323478 1.710966 2.072169 7.807446 7.332377 1.029484 1.621483 6.258919 6.699931 0.000000 3.450818 3.075061 2.976573 3.731664 4.826850 1.595643 5.277926 8.032153 3.698121 2.066629 5.822063 5.323780 1.036680 1.663172 6.307298 0.000000 3.718235 3.999552 3.746383 2.822557 5.037342 2.880556 6.106970 9.075517 0.966867 4.046828 6.988186 6.880406 2.534576 1.505966 7.372540 2.971947 0.000000 2.970026 3.417819 3.240725 1.899721 4.199887 2.873233 5.365382 8.442203 1.547948 4.248774 6.304998 6.299182 2.834293 1.946853 6.703160 3.208351 0.973726 0.000000 4.999555 5.822645 4.530868 6.048926 4.105006 6.038640 3.073012 0.967211 8.430576 8.508558 2.548365 2.999415 7.009984 7.460133 1.518884 7.233543 8.143938 7.509908 0.000000 5.115421 6.096758 4.759672 5.993653 4.106480 6.336710 3.315647 1.537694 8.396776 8.947995 3.031556 3.666325 7.319297 7.653326 2.072629 7.620184 8.181936 7.493302 0.967339 0.000000 3.773130 2.825688 3.678023 4.270242 5.020912 2.867063 5.332210 8.311551 4.865774 0.966835 5.787581 5.197458 2.537293 3.000650 6.462467 1.508131 3.997063 4.094951 7.604463 8.076684 0.000000 3.032424 1.914059 3.225096 3.623830 4.206218 2.896815 4.569075 7.779962 4.863651 1.546502 5.090752 4.587864 2.831027 3.156626 5.838395 1.942061 3.952067 3.819048 7.071462 7.500149 0.973323 0.000000 2.030256 2.636912 3.180622 2.617932 0.966103 4.765706 1.982158 5.451417 5.953223 5.982663 2.969229 3.506177 5.471918 5.396597 3.573571 5.410267 5.403409 4.507223 4.737716 4.663422 5.443714 4.549269 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0418,-.5147,.6173;.4905,.5633,1.378;-.1225,-.1148,-.7471;.8463,-1.6162,.7318;-1.3825,-.8691,1.0425;1.4076,.3889,-1.548;-2.3979,.0825,.7686;-5.4896,.3484,-1.3336;3.5483,-2.1665,-1.1607;3.2602,2.3732,.7693;-3.1591,.7916,.5561;-2.7342,1.6178,.2752;2.3623,.6216,-1.569;2.8452,-.2221,-1.2096;-3.7466,.451,-.2176;2.4642,1.3548,-.8432;3.3675,-1.4588,-.5272;2.5836,-1.7453,-.0257;-4.6116,-.0566,-1.3583;-4.7674,-1.008,-1.2784;2.4138,2.3328,.3037;1.8027,1.8747,.9071;-1.4183,-1.1593,1.9633; 1.2445873 0.4148331 0.3954722 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= 507 RedAO= T EigKep= 6.57D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020970501575 -784.054332377638 -0.033361876063 -784.054480881926 -0.000148504288 -784.054631086855 -0.000150204929 -784.054638674107 -0.000007587252 -784.054639464062 -0.000000789955 -784.054639485863 -0.000000021801 -784.054639493680 -0.000000007817 -784.054639493712 -0.000000000032 -784.054639494 9 7.812918794361e+02 -3.181704098975e+03 9.485945072316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT865.300S Wed Jun 28 15:29:18 2023 -24.65595 -24.65101 -24.64913 -19.19423 -19.19406 -19.15675 -19.15230 -19.15223 -19.13795 -6.85754 -1.20507 -1.16451 -1.15949 -1.09759 -1.09468 -1.04201 -1.04018 -1.03524 -1.02269 -0.59512 -0.58932 -0.58921 -0.58322 -0.57524 -0.55557 -0.55540 -0.55447 -0.53554 -0.50733 -0.50374 -0.45478 -0.45062 -0.43456 -0.43345 -0.42228 -0.41554 -0.41239 -0.40529 -0.39998 -0.39652 -0.38000 -0.37385 -0.35614 -0.35159 -0.34909 -0.33894 -0.01038 0.00900 0.02239 0.02567 0.05052 0.06139 0.08194 0.08986 0.10095 0.11424 0.11975 0.12312 0.12981 0.13808 0.14249 0.14584 0.15150 0.15744 0.16040 0.16423 0.17589 0.17855 0.18082 0.18596 0.18818 0.20158 0.20593 0.20958 0.21178 0.21952 0.22271 0.24079 0.24975 0.25711 0.26418 0.26902 0.27499 0.28083 0.28328 0.28560 0.29785 0.30273 0.31084 0.31339 0.32359 0.33239 0.34294 0.35650 0.35849 0.37073 0.39294 0.40167 0.41519 0.42924 0.44721 0.45256 0.46454 0.46883 0.47524 0.48299 0.48567 0.49557 0.50298 0.50825 0.51155 0.52713 0.52842 0.53084 0.54388 0.56182 0.56697 0.58355 0.58655 0.60812 0.61112 0.63625 0.63968 0.64443 0.65509 0.66061 0.66679 0.68584 0.68733 0.70894 0.71441 0.73123 0.75172 0.78257 0.78866 0.79652 0.80252 0.82194 0.82544 0.83392 0.84003 0.84634 0.85382 0.86611 0.89369 0.90144 0.91200 0.91718 0.92259 0.93388 0.93519 0.96297 0.97638 0.99075 0.99323 0.99545 1.00803 1.01235 1.02000 1.03200 1.04188 1.04346 1.05766 1.07037 1.08789 1.08991 1.09921 1.12243 1.12410 1.12774 1.15260 1.15787 1.17240 1.18103 1.18619 1.19161 1.20236 1.21689 1.22903 1.23460 1.24433 1.24647 1.25129 1.27028 1.27673 1.28784 1.29270 1.30466 1.31595 1.32097 1.32903 1.34442 1.35986 1.36888 1.37339 1.38321 1.40239 1.41094 1.42494 1.42877 1.44048 1.44880 1.45721 1.46913 1.49860 1.51083 1.51590 1.52639 1.52939 1.54522 1.55727 1.56120 1.57361 1.58413 1.60508 1.61123 1.61968 1.62896 1.64617 1.65492 1.66346 1.67268 1.71063 1.72522 1.74331 1.74747 1.75379 1.79961 1.80866 1.82780 1.84238 1.85700 1.90809 1.92110 1.94240 1.96691 1.98709 2.01635 2.03629 2.06774 2.14957 2.19509 2.22938 2.25401 2.25690 2.27075 2.27627 2.30914 2.32233 2.33661 2.47995 2.56772 2.57712 2.64196 2.65671 2.69549 2.70667 2.72316 2.73602 2.74796 2.75915 2.77655 2.79190 2.81466 2.85436 2.89301 2.92475 2.93066 2.98603 3.02777 3.05702 3.11652 3.12763 3.13427 3.14297 3.14871 3.17493 3.19635 3.22756 3.27671 3.27954 3.29672 3.31130 3.32495 3.33589 3.35153 3.35896 3.36925 3.38958 3.40817 3.41564 3.42769 3.44603 3.45856 3.46167 3.48042 3.49871 3.52338 3.55319 3.55595 3.61379 3.65643 3.70575 3.70961 3.74585 3.82988 3.84002 3.86032 3.94501 3.97720 3.99542 4.01006 4.01520 4.03804 4.04331 4.08908 4.09540 4.11872 4.12591 4.14221 4.15730 4.21468 4.22205 4.25842 4.29606 4.30994 4.32841 4.35650 4.39499 4.52816 4.55198 4.57559 4.60165 4.62104 4.64299 4.65333 4.66967 4.69184 4.71873 4.72354 4.73822 4.74361 4.77667 4.77804 4.78916 4.80469 4.82428 4.84729 4.88131 4.88817 4.90210 4.92785 4.95635 4.96005 4.96733 5.00954 5.02710 5.03752 5.04719 5.07750 5.08567 5.09353 5.11475 5.12383 5.13652 5.14541 5.15989 5.16718 5.19417 5.19853 5.21025 5.23090 5.24261 5.26557 5.27498 5.27730 5.29194 5.29736 5.33628 5.36231 5.39353 5.39483 5.40784 5.41826 5.43036 5.44695 5.47899 5.49464 5.52903 5.56413 5.57207 5.58141 5.60149 5.60823 5.62584 5.62694 5.63535 5.65809 5.70513 5.71818 5.73566 5.73774 5.78567 5.80775 5.83893 5.90492 5.92761 5.94454 6.16327 6.38633 6.40171 6.45831 6.52091 6.54946 6.57453 6.64398 6.64709 6.64890 6.65897 6.67386 6.68218 6.68856 6.70020 6.72812 6.73939 6.78500 6.79877 6.80554 6.85344 6.87766 6.92686 6.93779 6.95724 6.96804 6.97668 6.99245 7.01690 7.03194 7.04775 7.08310 7.10625 7.13650 7.15914 7.20839 7.32312 7.34570 7.36407 7.42905 7.45742 7.67519 8.03496 8.05378 14.36298 14.36961 14.37342 14.37977 14.38436 14.38605 14.39014 14.39330 14.39990 14.40309 14.41134 14.43226 14.44298 14.44805 14.45045 14.45461 14.46993 14.53907 14.64010 14.65692 14.66518 14.66849 14.78982 14.82653 14.92130 14.93920 14.97004 15.04336 15.04563 15.04693 16.00467 19.33535 19.34204 19.34559 19.36373 19.38621 19.39094 19.40605 19.42068 19.47850 19.51686 19.54674 19.56803 19.59430 19.61980 19.62822 49.93946 49.95462 50.00091 50.00732 50.04212 50.15771 66.98078 67.05317 67.06713 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.421686 -0.526350 -0.509801 -0.518196 -1.086660 0.375926 0.728905 0.316822 0.308213 0.296396 -0.698151 0.312736 -0.674052 0.617653 0.656450 0.626696 -0.737919 0.417865 -0.635886 0.311267 -0.710128 0.403081 0.303445 1.00000 -6.1343 0.9277 -1.4744 6.3768 21.5234 -48.4743 -54.0957 -1.5865 0.9547 5.5966 48.5389 -21.4588 -27.0801 -1.5865 0.9547 5.5966 -237.3166 -11.0924 11.7022 5.2796 2.6468 -58.4666 1.8519 -12.6106 -5.6062 25.5965 -471.9273 -517.9985 -389.6914 61.6898 290.1970 -65.3387 43.1938 -24.9913 -0.1866 -261.0409 -379.5326 -126.2006 95.0091 -0.2654 5.8803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF43 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0546395 RMSD=7.027e-09 Dipole=2.2036232,0.2086475,-1.1810052 Quadrupole=27.3864501,-19.9701564,-7.4162937,-6.930642,-17.5587374,6.4844844 PG=C01 [X(B1F3H13O6)] 0 0.0930320906 -0.6767914161 0.4737361395 0 -0.9306493457 -1.1527198002 -0.3920748369 0 0.3257500949 0.6997244189 0.1925370624 0 -0.3625000539 -0.8121084866 1.8114306894 0 1.346712984 -1.3766055583 0.2680257174 0 -1.0706246739 1.8211068542 0.3629590318 0 2.0049265866 -1.1321492815 -0.9642487759 0 5.1933546048 0.4241230731 -2.1726769458 0 -2.2272290568 1.4027712433 3.4855046245 0 -3.9513706507 0.2031876956 -0.9872460344 0 2.5013513175 -0.9426562034 -1.8834877647 0 1.8894258657 -0.4645826606 -2.4657874724 0 -2.0179777451 2.0423521491 0.5031646514 0 -2.2458614465 1.6408023523 1.4311109102 0 3.323737749 -0.3456327371 -1.7189229529 0 -2.5220732739 1.4715044549 -0.2002032472 0 -2.4444390969 0.8691642121 2.7090286146 0 -1.7390535276 0.2014633529 2.6401120923 0 4.5370002976 0.5338147069 -1.4707773005 0 4.9901669786 0.2773052136 -0.6555543191 0 -3.0633656605 0.5042992272 -1.2229324974 0 -2.4787499042 -0.260287021 -1.0780547081 0 1.2791093564 -2.3242834948 0.4432161236