Gaussian 16 GINC-DEPAZ14 LAMSABHI Optimization basicity/ CONF65 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3723,.9836;-1.4733,1.2447,-.2405;2.9566,-.6475,.1701;1.9833,-2.0454,-2.4148;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.7959,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.9451,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141972/Gau-14646.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141972/" 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/ CONF65 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 1.3899 1.4324 1.3937 1.4578 1.6548 1.3848 0.9645 0.9875 1.0676 0.9655 0.9648 0.9651 0.9689 1.0405 1.0378 1.0363 1.4731 1.4644 1.4828 0.9649 0.9651 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.737 110.3157 108.6527 107.832 110.1488 111.1256 118.6843 124.4112 113.8339 111.3812 108.1345 108.8253 107.7146 108.3994 107.1468 108.8557 108.5353 104.738 108.8804 106.3315 104.7871 108.685 107.9223 104.5124 106.3425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 10 1 1 22 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9554 179.0374 178.4079 178.806 179.8928 181.4783 180.4437 179.3987 180.0466 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 74.5081 -45.1114 -166.5316 31.5947 173.3808 -87.417 54.3691 153.1465 -65.0674 118.3029 1.798 -133.2317 -16.8843 83.565 -160.0876 2.3726 114.3818 119.3188 -128.672 149.5343 35.915 -94.2955 152.0852 116.4307 4.8796 -0.3962 -111.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 647.2698272472 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= 2.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 51 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00163 0.00259 0.00319 0.00337 0.00780 0.01313 0.01594 0.02125 0.02484 0.02727 0.03241 0.03465 0.03600 0.03970 0.04303 0.05122 0.05383 0.05488 0.05924 0.06160 0.06685 0.07309 0.07830 0.08944 0.09342 0.09777 0.10136 0.10669 0.11429 0.11903 0.12907 0.13394 0.13901 0.14867 0.15111 0.15312 0.16075 0.16093 0.16723 0.18347 0.19549 0.23083 0.26558 0.35385 0.37501 0.39809 0.40620 0.41489 0.41899 0.43720 0.45866 0.51662 0.53704 0.54392 0.54464 0.54535 0.54784 0.55101 0.57122 0.61687 1.00488 2.09754 -6.82207177e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.67135 2.72117 2.68004 2.73391 3.21978 2.74430 1.82546 1.86458 1.98724 1.83996 1.82785 1.82695 1.83449 1.95934 1.94318 1.95177 2.87797 2.84004 2.86710 1.82793 1.82747 1.83984 1.88302 1.90761 1.90059 1.88071 1.93938 1.95113 2.08691 2.02982 1.96610 1.93140 1.89627 1.83778 1.89758 1.89627 1.83156 1.91292 1.93921 1.83701 1.94088 1.75249 1.84060 1.94103 1.95140 1.84388 1.76610 2.91117 3.03675 3.12384 2.97069 2.98056 3.13239 3.13623 3.14763 3.15613 3.17102 1.09342 -0.96441 -3.10748 0.94903 -3.07833 -1.12271 1.13312 3.05855 -0.96881 2.36965 0.37662 -2.40150 -0.38952 1.61092 -2.66028 -0.04247 1.87057 1.95600 -2.41414 2.72099 0.67747 -1.57200 2.66766 2.10584 0.16414 0.09384 -1.84786 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00012 0.00002 -0.00005 0.00011 -0.00001 -0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00019 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00000 0.00004 -0.00002 0.00004 -0.00007 0.00004 -0.00004 0.00028 -0.00007 0.00005 -0.00006 -0.00006 -0.00007 0.00002 -0.00006 0.00000 0.00009 -0.00006 -0.00005 0.00006 -0.00010 -0.00003 0.00007 -0.00001 -0.00014 -0.00021 0.00009 0.00009 -0.00010 0.00015 0.00019 -0.00005 -0.00005 -0.00035 -0.00032 -0.00038 -0.00022 0.00019 -0.00018 0.00023 -0.00024 0.00017 0.00033 0.00038 -0.00008 -0.00021 -0.00038 -0.00051 0.00003 -0.00003 -0.00001 -0.00007 -0.00068 -0.00073 -0.00077 -0.00083 -0.00007 -0.00004 0.00002 0.00005 0.00004 0.00006 -0.00002 -0.00003 -0.00020 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00006 -0.00017 -0.00003 -0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00011 -0.00002 0.00022 0.00008 0.00009 0.00006 0.00001 -0.00005 0.00001 -0.00002 0.00002 -0.00002 -0.00008 -0.00001 -0.00009 -0.00012 0.00002 0.00014 -0.00004 -0.00002 -0.00010 0.00004 0.00004 0.00002 0.00006 0.00007 0.00005 -0.00007 0.00000 0.00001 -0.00001 -0.00004 0.00016 -0.00000 0.00020 -0.00002 0.00018 0.00006 0.00007 0.00008 0.00022 -0.00002 0.00012 0.00005 -0.00001 0.00021 0.00015 0.00007 0.00007 0.00002 0.00001 -0.00013 -0.00018 -0.00010 -0.00015 0.00011 0.00002 -0.00014 -0.00001 -0.00025 0.00009 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00000 0.00007 -0.00006 0.00003 0.00025 -0.00031 -0.00004 -0.00001 0.00001 0.00002 -0.00006 -0.00004 0.00001 0.00006 -0.00003 0.00005 -0.00001 -0.00007 -0.00006 0.00050 0.00001 0.00015 0.00001 -0.00005 -0.00012 0.00002 -0.00008 0.00002 0.00007 -0.00014 -0.00006 -0.00003 -0.00022 -0.00001 0.00021 -0.00005 -0.00016 -0.00030 0.00013 0.00013 -0.00007 0.00021 0.00025 -0.00000 -0.00012 -0.00035 -0.00030 -0.00039 -0.00026 0.00035 -0.00018 0.00043 -0.00027 0.00035 0.00038 0.00045 -0.00000 0.00001 -0.00040 -0.00039 0.00007 -0.00004 0.00019 0.00008 -0.00061 -0.00067 -0.00075 -0.00081 -0.00020 -0.00022 -0.00008 -0.00011 2.67146 2.72119 2.67990 2.73390 3.21953 2.74439 1.82545 1.86460 1.98719 1.83997 1.82785 1.82696 1.83449 1.95942 1.94312 1.95179 2.87822 2.83972 2.86706 1.82792 1.82749 1.83986 1.88296 1.90757 1.90060 1.88077 1.93935 1.95118 2.08690 2.02975 1.96604 1.93190 1.89628 1.83793 1.89758 1.89622 1.83145 1.91294 1.93913 1.83703 1.94095 1.75236 1.84055 1.94100 1.95119 1.84387 1.76630 2.91112 3.03659 3.12354 2.97082 2.98069 3.13232 3.13644 3.14788 3.15612 3.17090 1.09307 -0.96471 -3.10787 0.94877 -3.07798 -1.12289 1.13355 3.05828 -0.96847 2.37003 0.37707 -2.40151 -0.38951 1.61052 -2.66067 -0.04240 1.87053 1.95619 -2.41407 2.72038 0.67680 -1.57275 2.66685 2.10565 0.16392 0.09376 -1.84797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.001520 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.348009e-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 1.4136 1.44 1.4182 1.4467 1.7038 1.4522 0.966 0.9867 1.0516 0.9737 0.9673 0.9668 0.9708 1.0368 1.0283 1.0328 1.523 1.5029 1.5172 0.9673 0.9671 0.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 22 107.889 109.298 108.8958 107.7567 111.1184 111.7914 119.5712 116.3 112.649 110.6611 108.6484 105.2971 108.7231 108.6484 104.9409 109.602 111.1086 105.2529 111.2043 100.4104 105.4588 111.2126 111.8071 105.6463 101.1899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 8 10 1 1 22 8 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.7979 -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 = 0.0 173.9928 178.983 170.208 170.7736 179.473 179.693 180.3456 180.8327 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 62.6484 -55.2566 -178.0457 54.3755 -176.3753 -64.3265 64.9227 175.2419 -55.5089 135.7708 21.5785 -137.596 -22.3176 92.299 -152.4227 -2.4335 107.1757 112.0705 -138.3203 155.9011 38.816 -90.0689 152.8459 120.6558 9.4044 5.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0190485901 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:.4829,-.3791,.5357;.3465,-1.3241,-.4743;.1264,.9065,.0141;-.3835,-.6677,1.5886;1.8702,-.3722,.9836;-1.4733,1.2447,-.2405;2.9565,-.6476,.1701;1.9833,-2.0454,-2.4149;-3.9185,3.7404,.6567;-4.1259,-.4889,1.2002;3.796,-.8832,-.446;4.3631,-1.5003,.0402;-2.443,1.3855,-.3639;-2.737,2.1818,.2332;3.4585,-1.3703,-1.3013;-2.9207,.5264,-.0356;-3.1767,3.2986,1.0873;-2.4781,3.9635,1.116;2.945,-2.0364,-2.5001;3.1193,-1.4741,-3.2648;-3.5766,-.7155,.4398;-2.8757,-1.2704,.8044;2.0724,.3281,1.6152; 0.000000 1.389872 0.000000 1.432448 2.294060 0.000000 1.393732 2.284586 2.284103 0.000000 1.457849 2.313691 2.369788 2.352111 0.000000 2.658155 3.156752 1.654800 2.861883 3.910493 0.000000 2.514921 2.772268 3.232524 3.628828 1.384809 4.834571 0.000000 3.705867 2.639154 4.249910 4.850496 3.789633 5.244139 3.095637 0.000000 6.029665 6.717025 4.980477 5.726755 7.108427 3.607267 8.170522 8.817112 0.000000 4.657698 4.848056 4.629898 3.766717 6.001108 3.480921 7.158703 7.267313 4.269061 0.000000 3.492044 3.477647 4.108590 4.653358 2.452204 5.686453 1.067574 2.917620 9.061293 8.100670 0.000000 4.069261 4.053295 4.872686 5.061717 2.894309 6.455837 1.649978 3.462344 9.819884 8.627369 0.968919 0.000000 3.533181 3.890367 2.640825 3.502717 4.848560 0.987534 5.794230 5.963994 2.960493 2.965108 6.639116 7.403619 0.000000 4.125146 4.722217 3.142158 3.936412 5.320902 1.642934 6.358082 6.867465 2.001177 3.161745 7.248076 8.000367 1.037803 0.000000 3.634701 3.220318 4.244605 4.858563 2.956219 5.682077 1.714418 1.967677 9.185451 8.034711 1.040498 1.623256 6.580246 7.304447 0.000000 3.567941 3.780357 3.071073 3.240519 4.979800 1.628666 5.996833 6.026954 3.435750 2.002666 6.875197 7.560855 1.036294 1.687037 6.774405 0.000000 5.217457 6.018351 4.217119 4.876929 6.241530 2.980416 7.350498 8.212719 0.964835 3.906222 8.273832 8.998555 2.510843 1.473142 8.457467 3.001865 0.000000 5.287957 6.202134 4.164485 5.104789 6.142006 3.200267 7.189741 8.275164 1.528249 4.748276 8.080525 8.821159 2.972830 2.005251 8.338803 3.651786 0.964871 0.000000 4.245549 3.370981 4.788172 5.446978 4.007542 5.949231 3.009787 0.965514 9.510260 8.129256 2.504607 2.958283 6.730751 7.586093 1.464374 6.859164 8.877318 8.859215 0.000000 4.753278 3.936739 5.037493 6.039491 4.563243 6.134412 3.536718 1.529448 9.596913 8.567378 2.958509 3.531432 6.894311 7.739351 1.995304 7.135215 9.019938 8.949349 0.965067 0.000000 4.074456 4.073836 4.064981 3.393755 5.484564 2.954413 6.539013 6.389822 4.474226 0.965079 7.427415 7.988356 2.518926 3.023533 7.276775 1.482764 4.085581 4.853562 7.274521 7.689871 0.000000 3.485204 3.467060 3.791605 2.681288 4.833455 3.063335 5.899616 5.880001 5.120252 1.526550 6.798853 7.282679 2.933565 3.501856 6.675748 1.983986 4.587608 5.258240 6.737015 7.248464 0.965416 0.000000 2.047428 3.174024 2.585498 2.650206 0.964502 4.105573 1.954952 4.677840 6.960844 6.265615 2.947265 3.327281 5.042134 5.336281 3.648472 5.262569 6.054354 5.845737 4.825707 5.306436 5.863527 5.262701 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:-.4924,-.1486,.6036;-1.022,1.0236,.077;.2479,-.8205,-.4223;.3879,.1428,1.644;-1.59,-.9904,1.0641;1.7251,-.2171,-.8606;-2.8479,-1.0219,.4859;-3.2199,1.4686,-1.3145;5.143,-1.3222,-1.1914;3.629,1.9719,1.0629;-3.8268,-1.0323,.0601;-4.4706,-.986,.7827;2.6001,.1892,-1.0713;3.3417,-.5098,-.8749;-3.947,-.181,-.526;2.7236,.9967,-.4336;4.4095,-1.4824,-.5853;4.0952,-2.3669,-.8088;-4.0732,1.0188,-1.3561;-4.1646,.7487,-2.278;2.8721,2.1468,.4904;2.1098,2.1199,1.0822;-1.3134,-1.8682,1.3524; 1.3747996 0.3548147 0.3387493 -24.65490 -24.64465 -24.64210 -19.18643 -19.18424 -19.15990 -19.15960 -19.15849 -19.13453 -6.85730 -1.20735 -1.16388 -1.15844 -1.09028 -1.08991 -1.05005 -1.04753 -1.04281 -1.02012 -0.59744 -0.58634 -0.58516 -0.58381 -0.57535 -0.55937 -0.55844 -0.55709 -0.53618 -0.50917 -0.50317 -0.45849 -0.44976 -0.43050 -0.42786 -0.42381 -0.41824 -0.40822 -0.40257 -0.39691 -0.38984 -0.37394 -0.36801 -0.35844 -0.35649 -0.35145 -0.33543 -0.00911 0.00700 0.02084 0.02663 0.05158 0.06236 0.07195 0.09085 0.10888 0.11364 0.11713 0.12144 0.13270 0.13823 0.14515 0.14779 0.14945 0.15591 0.16163 0.16654 0.17322 0.17501 0.18371 0.19071 0.19962 0.20283 0.21158 0.21360 0.21791 0.22648 0.23353 0.24812 0.24927 0.26731 0.27628 0.27830 0.28144 0.28302 0.28733 0.29659 0.30431 0.30637 0.31688 0.32928 0.33825 0.34281 0.35128 0.36325 0.37351 0.38198 0.40425 0.41247 0.42633 0.44132 0.46885 0.47469 0.48335 0.48846 0.49061 0.50390 0.50916 0.51972 0.53058 0.53211 0.53444 0.55588 0.58595 0.59351 0.59607 0.61888 0.63652 0.65912 0.67031 0.76423 0.89182 0.89689 0.91148 0.91461 0.93889 0.94656 0.95011 0.96242 0.97815 0.98505 0.99694 1.00608 1.00942 1.01952 1.03762 1.05243 1.07603 1.09259 1.10157 1.14017 1.16064 1.18679 1.20705 1.23302 1.25370 1.26458 1.26593 1.27966 1.30188 1.32049 1.34554 1.35061 1.35878 1.38111 1.38372 1.39259 1.41118 1.41661 1.42861 1.43263 1.44121 1.44606 1.45331 1.46137 1.47614 1.49813 1.51385 1.56116 1.59029 1.60030 1.61469 1.63125 1.63428 1.65254 1.66189 1.68437 1.75464 1.76825 1.80293 1.83308 1.84004 1.87446 1.91945 1.94713 1.95923 1.96205 1.97680 1.99570 2.00190 2.02859 2.03785 2.05869 2.07919 2.12165 2.13989 2.22628 2.24292 2.28551 2.30509 2.34069 2.34756 2.40021 2.47181 2.54134 2.55839 2.58001 2.59289 2.60216 2.62158 2.65247 2.66056 2.72758 2.75997 2.77642 2.81607 2.81972 3.09868 3.10076 3.10337 3.13340 3.15640 3.16444 3.17456 3.19343 3.25037 3.26511 3.26804 3.28358 3.28572 3.29257 3.29704 3.29905 3.48163 3.50041 3.50655 3.63395 3.68693 3.69204 3.77144 3.78821 3.79983 3.80658 3.81411 3.82524 3.83740 3.85618 3.86180 3.86585 3.87399 3.87859 3.88358 3.90343 3.92075 3.97597 3.99798 4.09613 4.24106 4.25727 4.38497 4.64564 4.66037 4.94030 4.94366 4.95639 5.00403 5.06686 5.11321 5.26507 5.32189 5.35591 5.38696 5.52476 5.57935 5.58053 5.58172 5.68795 5.73519 5.79972 5.86956 6.28102 6.30690 6.35413 6.39586 6.42582 6.45624 6.52735 6.57486 6.62903 14.56056 49.83449 49.83790 49.86366 49.88413 49.89765 49.92595 66.83024 66.83283 66.84065 1-A. 2.1309 -4.1293 -3.0960 5.5837 33.5303 -47.2837 -48.7245 -3.0509 -2.9631 2.4150 54.3562 -26.4577 -27.8985 -3.0509 -2.9631 2.4150 75.8428 -35.6684 -26.1984 33.0468 -67.8095 -56.4495 -18.0629 1.1745 7.4348 58.5401 -1001.1441 -458.6427 -311.6540 -62.6516 -245.0389 -96.9635 20.8335 84.1763 -2.6226 -404.0715 -261.5778 -101.1241 105.5538 -33.0369 -19.3411 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; 0.000000 1.413616 0.000000 1.439981 2.307036 0.000000 1.418216 2.309709 2.308794 0.000000 1.446723 2.327216 2.380700 2.372276 0.000000 2.719964 3.089569 1.703832 3.016821 3.983272 0.000000 2.462462 2.819109 2.964927 3.700402 1.452224 4.581812 0.000000 2.882295 1.912760 3.136293 4.115958 3.275733 3.871434 2.814296 0.000000 6.244013 6.723289 5.147753 6.058926 7.420182 3.686446 8.081583 7.419684 0.000000 4.328839 4.571175 4.391690 3.331269 5.625016 3.501749 6.790433 6.164510 4.570724 0.000000 3.358527 3.447845 3.652311 4.676743 2.500464 5.165788 1.051600 2.811404 8.629091 7.642012 0.000000 4.009963 4.000072 4.514168 5.233939 2.979779 6.046138 1.643508 3.374528 9.559366 8.307789 0.970770 0.000000 3.536128 3.740834 2.673934 3.578164 4.878205 0.986693 5.527562 4.544095 3.035249 3.073400 6.103540 6.971663 0.000000 4.225286 4.645949 3.201226 4.160039 5.474434 1.637007 6.151408 5.435500 2.077504 3.356000 6.736957 7.638158 1.028286 0.000000 3.343957 3.055973 3.568675 4.729321 2.896324 4.858425 1.660185 1.932749 8.369977 7.421669 1.036839 1.632057 5.729972 6.449751 0.000000 3.444362 3.603358 2.974896 3.132024 4.859480 1.601807 5.709746 4.759743 3.497011 2.079990 6.395118 7.191197 1.032830 1.684253 6.049365 0.000000 5.449025 6.061546 4.334917 5.274141 6.562599 3.020696 7.256879 6.835728 0.967259 4.203996 7.843286 8.766729 2.551138 1.522958 7.659187 3.047877 0.000000 5.643468 6.332570 4.385508 5.646388 6.619563 3.286566 7.179944 6.927259 1.537382 5.042471 7.691877 8.636895 3.043462 2.078636 7.554176 3.721063 0.967298 0.000000 3.625522 2.825351 3.749540 4.946923 3.739138 4.572169 2.896241 0.973666 8.024589 7.099597 2.530704 3.025511 5.278628 6.109915 1.502884 5.605716 7.443948 7.432170 0.000000 4.013340 3.334740 3.784424 5.340239 4.273347 4.386078 3.441936 1.544402 7.600145 7.226479 3.031165 3.661345 5.045367 5.807399 2.060487 5.530342 7.075350 6.993271 0.967058 0.000000 3.620872 3.691763 3.730325 2.821255 4.987811 2.876211 6.058886 5.231856 4.660107 0.966782 6.861013 7.526957 2.541806 3.098088 6.570146 1.517204 4.243143 5.005507 6.173186 6.311506 0.000000 2.869199 3.116519 3.232979 1.893921 4.152637 2.843385 5.322065 4.845908 5.170497 1.546052 6.191341 6.810540 2.842695 3.438648 6.002756 1.955280 4.598250 5.250190 5.786506 6.032586 0.973601 0.000000 2.025458 3.185257 2.654822 2.588291 0.965992 4.269536 2.007996 4.165174 7.427826 5.818394 3.010260 3.464993 5.168722 5.609889 3.599837 5.165809 6.516932 6.514959 4.576747 5.026389 5.308623 4.444851 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:-.6659,.7577,.37;-1.0625,.7125,-.9861;.0361,-.4641,.6666;.2392,1.8332,.558;-1.844,.8962,1.1983;1.4874,-.8199,-.1521;-2.8864,-.0964,1.0056;-2.0983,-.7691,-1.6111;4.9485,-1.9746,.3741;3.2801,2.1238,-.771;-3.5959,-.835,.7673;-4.477,-.4276,.758;2.3418,-.8002,-.6451;3.0872,-1.1426,-.0249;-3.3603,-1.1405,-.1951;2.5016,.197,-.8612;4.2064,-1.6265,.8875;3.9125,-2.3631,1.4413;-2.818,-1.4235,-1.5678;-2.3837,-2.2869,-1.6014;2.4946,1.69,-1.1309;1.754,1.98,-.5694;-1.6307,.9889,2.1359; 1.1816118 0.4312518 0.3956421 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 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= 2.89D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 8.38375679e-01 -1.62459073e+00 -1.21807358e+00 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 0.007730888 0.000665587 0.002103074 -0.000062463 -0.006410058 -0.007236630 -0.001303998 0.007073112 -0.002973488 -0.007872975 -0.001640019 0.007362639 0.001445203 0.000165501 0.001339133 0.000323329 0.000125733 -0.000142880 -0.000753294 -0.000581803 0.000157400 -0.003267999 -0.000783649 0.000597879 -0.002833584 0.001123404 -0.000787221 -0.002442574 0.000572702 0.001699171 0.001514644 0.000255300 -0.001027411 0.001312740 -0.000525580 0.000528455 -0.000944838 -0.000298604 -0.000836471 0.001149357 -0.001725555 -0.001425434 0.000557171 0.001154418 0.001788872 0.001303221 0.001887529 -0.000284820 -0.000735975 0.000057399 0.001392578 0.002385460 0.001758337 0.001027289 0.000219856 -0.001166061 -0.000647557 0.001123555 0.000974286 -0.002756777 -0.001015941 -0.001102764 -0.001022026 0.003026394 -0.002109037 0.000576490 -0.000858176 0.000529823 0.000567735 0.007872975 0.002524359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017056522347 -784.017057420429 -0.000000898082 -784.017057427180 -0.000000006751 -784.017057428452 -0.000000001272 -784.017057428732 -0.000000000280 -784.017057429 5 7.814057191538e+02 -3.180966334510e+03 9.481074914970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT37698S Wed Jun 28 22:22:23 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 1.023949 -0.469419 -0.449800 -0.446974 -0.849296 0.379457 0.607107 0.347016 0.347990 0.331131 -0.642938 0.362694 -0.671216 0.559356 0.543272 0.546777 -0.640181 0.343686 -0.624150 0.341883 -0.611567 0.338567 0.332655 1.00000 -24.65742 -24.65489 -24.65427 -19.19685 -19.19336 -19.15696 -19.15310 -19.15126 -19.13852 -6.86835 -1.21024 -1.16700 -1.16610 -1.09819 -1.09642 -1.04367 -1.03994 -1.03682 -1.02419 -0.59924 -0.59649 -0.59053 -0.58312 -0.57947 -0.55693 -0.55587 -0.55441 -0.53852 -0.51278 -0.50658 -0.45670 -0.45058 -0.43406 -0.43184 -0.42507 -0.41693 -0.41270 -0.40669 -0.40200 -0.39695 -0.38235 -0.37467 -0.35595 -0.35224 -0.34779 -0.34030 -0.00909 0.01072 0.02114 0.02718 0.05079 0.06341 0.08151 0.09245 0.11130 0.11449 0.11946 0.12762 0.13170 0.13836 0.14558 0.14745 0.15390 0.15970 0.16415 0.17105 0.17345 0.18481 0.19002 0.19385 0.19939 0.20246 0.20868 0.21917 0.22094 0.22142 0.22966 0.24802 0.25273 0.26153 0.26830 0.27193 0.27822 0.28442 0.28990 0.29418 0.30663 0.31370 0.31941 0.33100 0.33593 0.33722 0.34668 0.36443 0.37993 0.38724 0.42119 0.42869 0.45681 0.47013 0.47872 0.48126 0.48717 0.49234 0.50154 0.50499 0.51597 0.51892 0.51983 0.53317 0.53625 0.54681 0.56934 0.60307 0.60804 0.62466 0.64225 0.65892 0.67867 0.75079 0.90124 0.90537 0.91646 0.92284 0.94004 0.95039 0.95280 0.96542 0.98106 0.98319 1.00360 1.00957 1.02456 1.04332 1.05365 1.05629 1.07379 1.08431 1.09364 1.16145 1.17100 1.18965 1.19908 1.22344 1.24040 1.25883 1.26643 1.28094 1.29953 1.31921 1.32474 1.35276 1.36650 1.38023 1.38297 1.39028 1.39900 1.40175 1.41803 1.42736 1.43581 1.44743 1.45529 1.46873 1.47772 1.48818 1.51546 1.55620 1.57625 1.59240 1.59774 1.61767 1.63326 1.65961 1.68343 1.71495 1.74427 1.78088 1.79378 1.81825 1.82749 1.86721 1.92460 1.93571 1.95490 1.96489 1.99276 2.00084 2.03195 2.04408 2.04964 2.09716 2.12763 2.17020 2.19572 2.20989 2.22897 2.26223 2.29437 2.35848 2.38146 2.40118 2.46388 2.55649 2.56112 2.57256 2.61786 2.62448 2.64849 2.67888 2.69524 2.71756 2.74462 2.77066 2.81023 2.81450 3.09579 3.10122 3.11227 3.12143 3.13008 3.14978 3.17925 3.19335 3.20762 3.25127 3.25228 3.27988 3.28038 3.29054 3.31381 3.31867 3.46904 3.48590 3.51158 3.65446 3.68081 3.68425 3.76773 3.79468 3.79689 3.81083 3.81800 3.81890 3.83648 3.84409 3.85128 3.85751 3.86287 3.87489 3.87934 3.89694 3.91115 3.95141 3.95817 4.08170 4.21318 4.21991 4.35594 4.64146 4.64765 4.94353 4.95197 4.95831 5.00962 5.09145 5.10569 5.26101 5.32627 5.34888 5.37367 5.51781 5.57786 5.59494 5.60263 5.65458 5.67847 5.74634 5.76072 6.28984 6.32221 6.36051 6.41018 6.44001 6.49277 6.55938 6.60419 6.63009 14.52549 49.82789 49.83227 49.86494 49.87902 49.89188 49.93280 66.82226 66.83299 66.83720 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 0.965026 -0.449162 -0.454844 -0.435479 -0.761116 0.372671 0.551036 0.341543 0.346850 0.334491 -0.591755 0.372305 -0.622917 0.563570 0.529589 0.525935 -0.651391 0.343328 -0.637626 0.333824 -0.639001 0.334865 0.328257 1.00000 1.23866414e+00 -2.72285049e+00 1.35665800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1484 -6.9208 3.4483 8.3487 19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054 46.5451 -15.5621 -30.9831 -7.7844 -4.8912 1.9054 63.1157 -46.6262 29.8907 61.4397 -76.7688 38.3707 -8.9878 -8.0934 3.1693 -24.9139 -648.6226 -466.9229 -362.9850 -289.6662 -145.7884 -46.7459 -11.1481 -18.5449 18.9979 -171.3145 -450.3010 -145.7834 -56.7979 73.4264 -46.5784 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0170574 8.223E-9 1.453E-5 22.0038272,-4.3744182,-17.629409,-23.1706306,-4.6634466,-3.7484634 C01 [X(B1F3H13O6)] 0.142038 3.2458546 -0.4826778 0.000013654 -0.000002335 0.000045056 -0.000000094 -0.000007256 -0.000007211 -0.000017537 0.000017099 -0.000016745 -0.000000071 0.000005205 -0.000008414 0.000018409 0.000028937 0.000002504 0.000013226 -0.000012992 0.000006841 0.000003964 0.000016684 0.000004708 0.000006237 0.000004259 0.000015283 -0.000008408 -0.000012311 -0.000021427 -0.000001277 0.000004352 -0.000001531 -0.000006184 -0.000020136 0.000023982 0.000008718 0.000019409 0.000011939 -0.000015135 0.000011960 -0.000009443 0.000006311 -0.000019172 -0.000024128 -0.000018325 0.000010476 -0.000018050 -0.000002441 -0.000013477 -0.000005876 -0.000015617 0.000005945 -0.000012288 -0.000011379 -0.000005129 -0.000018328 0.000029530 -0.000020159 0.000011036 0.000002501 0.000003197 0.000005176 -0.000000067 -0.000003545 -0.000014671 0.000018568 -0.000015174 0.000019994 -0.000024585 0.000004162 0.000011593 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; Gaussian 16 GINC-DEPAZ14 LAMSABHI Optimization basicity/ CONF65 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; Optimization basicity/ CONF65 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/CONF65/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 1.4136 1.44 1.4182 1.4467 1.7038 1.4522 0.966 0.9867 1.0516 0.9737 0.9673 0.9668 0.9708 1.0368 1.0283 1.0328 1.523 1.5029 1.5172 0.9673 0.9671 0.9736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 107.889 109.298 108.8958 107.7567 111.1184 111.7914 119.5712 116.3 112.649 110.6611 108.6484 105.2971 108.7231 108.6484 104.9409 109.602 111.1086 105.2529 111.2043 100.4104 105.4588 111.2126 111.8071 105.6463 101.1899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 8 10 1 1 22 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9928 178.983 170.208 170.7736 179.473 179.693 180.3456 180.8327 181.6858 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 62.6484 -55.2566 -178.0457 54.3755 -176.3753 -64.3265 64.9227 175.2419 -55.5089 135.7708 21.5785 -137.596 -22.3176 92.299 -152.4227 -2.4335 107.1757 112.0705 -138.3203 155.9011 38.816 -90.0689 152.8459 120.6558 9.4044 5.3769 -105.8745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00116 0.00181 0.00210 0.00348 0.00573 0.00763 0.00946 0.01089 0.01194 0.01239 0.01487 0.01846 0.02069 0.02318 0.02405 0.02582 0.02635 0.02764 0.02848 0.02976 0.03265 0.03454 0.03836 0.04013 0.04123 0.04366 0.04853 0.05560 0.05866 0.06112 0.07228 0.07732 0.07858 0.08297 0.08498 0.08794 0.09186 0.09348 0.10317 0.10696 0.13737 0.17095 0.19289 0.24622 0.25786 0.29597 0.31097 0.33996 0.34677 0.35850 0.38538 0.44144 0.48606 0.48673 0.50913 0.51975 0.52107 0.52177 0.52183 0.52235 0.73067 0.78141 Angle between quadratic step and forces= 65.10 degrees. 1 2 0.00087000 0.00000064 0.00000038 0.00000006 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 2.67135 2.72117 2.68004 2.73391 3.21978 2.74430 1.82546 1.86458 1.98724 1.83996 1.82785 1.82695 1.83449 1.95934 1.94318 1.95177 2.87797 2.84004 2.86710 1.82793 1.82747 1.83984 1.88302 1.90761 1.90059 1.88071 1.93938 1.95113 2.08691 2.02982 1.96610 1.93140 1.89627 1.83778 1.89758 1.89627 1.83156 1.91292 1.93921 1.83701 1.94088 1.75249 1.84060 1.94103 1.95140 1.84388 1.76610 2.91117 3.03675 3.12384 2.97069 2.98056 3.13239 3.13623 3.14763 3.15613 3.17102 1.09342 -0.96441 -3.10748 0.94903 -3.07833 -1.12271 1.13312 3.05855 -0.96881 2.36965 0.37662 -2.40150 -0.38952 1.61092 -2.66028 -0.04247 1.87057 1.95600 -2.41414 2.72099 0.67747 -1.57200 2.66766 2.10584 0.16414 0.09384 -1.84786 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00022 -0.00006 -0.00019 -0.00148 0.00075 -0.00002 0.00010 -0.00035 0.00003 -0.00001 0.00001 -0.00002 0.00038 -0.00022 0.00008 0.00087 -0.00137 -0.00018 -0.00001 0.00003 0.00005 -0.00017 -0.00002 0.00011 -0.00002 -0.00001 0.00010 0.00010 -0.00009 -0.00005 0.00123 0.00012 0.00030 0.00021 0.00006 -0.00016 0.00005 -0.00020 -0.00000 0.00007 -0.00020 -0.00005 -0.00025 -0.00063 -0.00000 0.00033 0.00023 -0.00041 -0.00025 0.00042 -0.00000 0.00034 0.00015 0.00026 0.00001 -0.00021 -0.00023 -0.00010 -0.00021 -0.00053 0.00112 -0.00038 0.00127 -0.00042 0.00124 0.00070 0.00058 0.00022 0.00055 -0.00082 -0.00049 0.00006 -0.00008 0.00052 0.00037 -0.00076 -0.00071 -0.00088 -0.00082 -0.00076 -0.00069 -0.00073 -0.00066 0.00010 0.00022 -0.00006 -0.00019 -0.00148 0.00075 -0.00002 0.00010 -0.00035 0.00003 -0.00001 0.00001 -0.00002 0.00038 -0.00022 0.00008 0.00087 -0.00137 -0.00018 -0.00001 0.00003 0.00005 -0.00017 -0.00002 0.00011 -0.00002 -0.00001 0.00010 0.00010 -0.00009 -0.00005 0.00123 0.00012 0.00030 0.00021 0.00006 -0.00016 0.00005 -0.00020 -0.00000 0.00007 -0.00020 -0.00005 -0.00025 -0.00063 -0.00000 0.00033 0.00023 -0.00041 -0.00025 0.00042 -0.00000 0.00034 0.00015 0.00026 0.00001 -0.00021 -0.00023 -0.00010 -0.00021 -0.00053 0.00112 -0.00038 0.00127 -0.00042 0.00124 0.00070 0.00058 0.00022 0.00055 -0.00082 -0.00049 0.00006 -0.00008 0.00052 0.00037 -0.00076 -0.00071 -0.00088 -0.00082 -0.00076 -0.00069 -0.00073 -0.00066 2.67144 2.72139 2.67998 2.73372 3.21830 2.74506 1.82544 1.86468 1.98689 1.83999 1.82785 1.82696 1.83447 1.95972 1.94296 1.95184 2.87885 2.83867 2.86692 1.82792 1.82751 1.83989 1.88285 1.90759 1.90070 1.88069 1.93937 1.95123 2.08701 2.02972 1.96604 1.93263 1.89640 1.83808 1.89778 1.89633 1.83140 1.91297 1.93901 1.83701 1.94095 1.75230 1.84056 1.94077 1.95078 1.84387 1.76642 2.91140 3.03634 3.12359 2.97111 2.98056 3.13273 3.13638 3.14789 3.15614 3.17080 1.09320 -0.96451 -3.10770 0.94850 -3.07721 -1.12309 1.13439 3.05813 -0.96758 2.37035 0.37719 -2.40128 -0.38896 1.61010 -2.66076 -0.04241 1.87049 1.95652 -2.41377 2.72023 0.67676 -1.57288 2.66684 2.10508 0.16345 0.09311 -1.84852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.003712 0.000870 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.006869e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.4449210491 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) -0.0205945704 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413616 0.000000 1.439981 2.307036 0.000000 1.418216 2.309709 2.308794 0.000000 1.446723 2.327216 2.380700 2.372276 0.000000 2.719964 3.089569 1.703832 3.016821 3.983272 0.000000 2.462462 2.819109 2.964927 3.700402 1.452224 4.581812 0.000000 2.882295 1.912760 3.136293 4.115958 3.275733 3.871434 2.814296 0.000000 6.244013 6.723289 5.147753 6.058926 7.420182 3.686446 8.081583 7.419684 0.000000 4.328839 4.571175 4.391690 3.331269 5.625016 3.501749 6.790433 6.164510 4.570724 0.000000 3.358527 3.447845 3.652311 4.676743 2.500464 5.165788 1.051600 2.811404 8.629091 7.642012 0.000000 4.009963 4.000072 4.514168 5.233939 2.979779 6.046138 1.643508 3.374528 9.559366 8.307789 0.970770 0.000000 3.536128 3.740834 2.673934 3.578164 4.878205 0.986693 5.527562 4.544095 3.035249 3.073400 6.103540 6.971663 0.000000 4.225286 4.645949 3.201226 4.160039 5.474434 1.637007 6.151408 5.435500 2.077504 3.356000 6.736957 7.638158 1.028286 0.000000 3.343957 3.055973 3.568675 4.729321 2.896324 4.858425 1.660185 1.932749 8.369977 7.421669 1.036839 1.632057 5.729972 6.449751 0.000000 3.444362 3.603358 2.974896 3.132024 4.859480 1.601807 5.709746 4.759743 3.497011 2.079990 6.395118 7.191197 1.032830 1.684253 6.049365 0.000000 5.449025 6.061546 4.334917 5.274141 6.562599 3.020696 7.256879 6.835728 0.967259 4.203996 7.843286 8.766729 2.551138 1.522958 7.659187 3.047877 0.000000 5.643468 6.332570 4.385508 5.646388 6.619563 3.286566 7.179944 6.927259 1.537382 5.042471 7.691877 8.636895 3.043462 2.078636 7.554176 3.721063 0.967298 0.000000 3.625522 2.825351 3.749540 4.946923 3.739138 4.572169 2.896241 0.973666 8.024589 7.099597 2.530704 3.025511 5.278628 6.109915 1.502884 5.605716 7.443948 7.432170 0.000000 4.013340 3.334740 3.784424 5.340239 4.273347 4.386078 3.441936 1.544402 7.600145 7.226479 3.031165 3.661345 5.045367 5.807399 2.060487 5.530342 7.075350 6.993271 0.967058 0.000000 3.620872 3.691763 3.730325 2.821255 4.987811 2.876211 6.058886 5.231856 4.660107 0.966782 6.861013 7.526957 2.541806 3.098088 6.570146 1.517204 4.243143 5.005507 6.173186 6.311506 0.000000 2.869199 3.116519 3.232979 1.893921 4.152637 2.843385 5.322065 4.845908 5.170497 1.546052 6.191341 6.810540 2.842695 3.438648 6.002756 1.955280 4.598250 5.250190 5.786506 6.032586 0.973601 0.000000 2.025458 3.185257 2.654822 2.588291 0.965992 4.269536 2.007996 4.165174 7.427826 5.818394 3.010260 3.464993 5.168722 5.609889 3.599837 5.165809 6.516932 6.514959 4.576747 5.026389 5.308623 4.444851 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:-.6659,.7577,.37;-1.0625,.7125,-.9861;.0361,-.4641,.6666;.2392,1.8332,.558;-1.844,.8962,1.1983;1.4874,-.8199,-.1521;-2.8864,-.0964,1.0056;-2.0983,-.7691,-1.6111;4.9485,-1.9746,.3741;3.2801,2.1238,-.771;-3.5959,-.835,.7673;-4.477,-.4276,.758;2.3418,-.8002,-.6451;3.0872,-1.1426,-.0249;-3.3603,-1.1405,-.1951;2.5016,.197,-.8612;4.2064,-1.6265,.8875;3.9125,-2.3631,1.4413;-2.818,-1.4235,-1.5678;-2.3837,-2.2869,-1.6014;2.4946,1.69,-1.1309;1.754,1.98,-.5694;-1.6307,.9889,2.1359; 1.1816118 0.4312518 0.3956421 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= 2.89D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017057428723 -784.017057429 1 7.814057478505e+02 -3.180966336615e+03 9.481074649052e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 2.84D+01 9.21D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.62D-02 1.75D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.58D-05 8.30D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.22D-08 2.89D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.24D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.329 1.134 77.867 -1.028 0.738 75.861 77.042 1.260 74.323 -1.251 0.622 72.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6414.800S Wed Jun 28 22:35:47 2023 -24.65742 -24.65489 -24.65428 -19.19685 -19.19336 -19.15696 -19.15310 -19.15126 -19.13852 -6.86835 -1.21024 -1.16700 -1.16610 -1.09819 -1.09642 -1.04367 -1.03993 -1.03682 -1.02419 -0.59924 -0.59649 -0.59053 -0.58312 -0.57947 -0.55693 -0.55587 -0.55441 -0.53852 -0.51278 -0.50658 -0.45670 -0.45058 -0.43406 -0.43184 -0.42507 -0.41693 -0.41270 -0.40669 -0.40200 -0.39695 -0.38235 -0.37467 -0.35595 -0.35224 -0.34780 -0.34030 -0.00909 0.01072 0.02114 0.02718 0.05079 0.06341 0.08151 0.09245 0.11130 0.11449 0.11946 0.12762 0.13170 0.13836 0.14558 0.14745 0.15390 0.15970 0.16415 0.17105 0.17345 0.18481 0.19002 0.19385 0.19939 0.20246 0.20868 0.21917 0.22094 0.22142 0.22966 0.24802 0.25273 0.26153 0.26830 0.27193 0.27822 0.28442 0.28990 0.29418 0.30663 0.31370 0.31941 0.33100 0.33593 0.33722 0.34668 0.36443 0.37993 0.38724 0.42119 0.42869 0.45680 0.47013 0.47872 0.48126 0.48717 0.49234 0.50154 0.50499 0.51597 0.51892 0.51983 0.53317 0.53625 0.54681 0.56934 0.60307 0.60804 0.62466 0.64225 0.65892 0.67867 0.75079 0.90124 0.90537 0.91646 0.92284 0.94004 0.95039 0.95280 0.96542 0.98106 0.98319 1.00360 1.00957 1.02456 1.04332 1.05365 1.05629 1.07379 1.08431 1.09364 1.16145 1.17100 1.18965 1.19908 1.22344 1.24040 1.25883 1.26643 1.28094 1.29953 1.31921 1.32474 1.35276 1.36650 1.38022 1.38297 1.39028 1.39900 1.40175 1.41803 1.42736 1.43581 1.44743 1.45529 1.46873 1.47772 1.48818 1.51546 1.55620 1.57625 1.59240 1.59774 1.61767 1.63326 1.65961 1.68343 1.71495 1.74427 1.78088 1.79378 1.81825 1.82749 1.86721 1.92460 1.93571 1.95490 1.96489 1.99276 2.00084 2.03195 2.04408 2.04964 2.09716 2.12763 2.17020 2.19572 2.20989 2.22897 2.26223 2.29437 2.35848 2.38146 2.40118 2.46388 2.55649 2.56112 2.57256 2.61786 2.62448 2.64849 2.67888 2.69524 2.71756 2.74462 2.77066 2.81023 2.81450 3.09579 3.10122 3.11227 3.12143 3.13008 3.14978 3.17925 3.19335 3.20762 3.25127 3.25228 3.27988 3.28038 3.29054 3.31381 3.31867 3.46904 3.48590 3.51158 3.65446 3.68081 3.68425 3.76773 3.79468 3.79689 3.81083 3.81800 3.81890 3.83648 3.84409 3.85128 3.85751 3.86287 3.87489 3.87934 3.89694 3.91115 3.95141 3.95817 4.08170 4.21318 4.21991 4.35594 4.64146 4.64765 4.94353 4.95197 4.95831 5.00962 5.09145 5.10568 5.26101 5.32627 5.34888 5.37367 5.51781 5.57786 5.59494 5.60263 5.65458 5.67847 5.74634 5.76072 6.28984 6.32221 6.36051 6.41018 6.44001 6.49277 6.55938 6.60419 6.63009 14.52549 49.82788 49.83227 49.86494 49.87902 49.89188 49.93280 66.82226 66.83299 66.83719 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 0.965027 -0.449162 -0.454844 -0.435480 -0.761116 0.372671 0.551035 0.341542 0.346851 0.334492 -0.591753 0.372305 -0.622917 0.563570 0.529589 0.525936 -0.651393 0.343328 -0.637625 0.333824 -0.639003 0.334865 0.328257 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 0.965027 -0.449162 -0.454844 -0.435480 -0.432860 0.861175 0.839261 0.038786 0.037741 0.030355 1.00000 1.23866318e+00 -2.72285277e+00 1.35665902e+00 8.13287875e+01 1.13402114e+00 7.78665613e+01 -1.02825417e+00 7.38431304e-01 7.58611262e+01 -10.5081 0.0010 0.0012 0.0012 14.6922 26.7775 31.5775 34.4678 38.3762 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 -784.0170574 7.22E-9 1.454E-5 0.1723964 0.1908497 -783.8262077 -783.8252635 -783.8925335 22.0038293,-4.3744161,-17.6294131,-23.1706354,-4.6634487,-3.7484695 C01 [X(B1F3H13O6)] 0.1420398 3.2458563 -0.4826786 2.5092536 -0.030623 0.032799 -0.1641063 2.2624784 -0.011279 0.0272752 -0.0378349 2.2350195 -0.6620314 -0.0608217 -0.0185892 -0.0272767 -0.8153707 -0.3056562 0.0250715 -0.3243717 -1.1376775 -0.8900003 0.230474 -0.1264847 0.2881382 -1.25593 0.2344112 -0.1619041 0.2588034 -0.6807324 -1.2223078 -0.10101 0.3287129 -0.0959256 -0.6035014 0.0956704 0.3261407 0.105349 -0.9078424 -1.7087469 0.0407793 0.0536813 0.0406144 -0.7716937 0.1314791 0.0281604 0.1078126 -1.1029838 0.9759793 -0.2247373 0.1385341 -0.162862 0.415882 -0.0447399 0.1124465 -0.0685676 0.4666435 1.1543682 0.0407249 -0.7543621 0.0630492 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0.000024009 0.000008596 0.000019559 0.000011923 -0.000015182 0.000011974 -0.000009286 0.000006369 -0.000019323 -0.000024203 -0.000018174 0.000010523 -0.000017851 -0.000002349 -0.000013306 -0.000005962 -0.000015683 0.000005754 -0.000012111 -0.000011176 -0.000004955 -0.000018358 0.000029416 -0.000020091 0.000011012 0.000002505 0.000003109 0.000005214 -0.000000143 -0.000003681 -0.000014955 0.000018822 -0.000015186 0.000020109 -0.000024583 0.000004175 0.000011611 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; 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/ CONF65 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 46 667.4449210491 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) -0.0205945704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413616 0.000000 1.439981 2.307036 0.000000 1.418216 2.309709 2.308794 0.000000 1.446723 2.327216 2.380700 2.372276 0.000000 2.719964 3.089569 1.703832 3.016821 3.983272 0.000000 2.462462 2.819109 2.964927 3.700402 1.452224 4.581812 0.000000 2.882295 1.912760 3.136293 4.115958 3.275733 3.871434 2.814296 0.000000 6.244013 6.723289 5.147753 6.058926 7.420182 3.686446 8.081583 7.419684 0.000000 4.328839 4.571175 4.391690 3.331269 5.625016 3.501749 6.790433 6.164510 4.570724 0.000000 3.358527 3.447845 3.652311 4.676743 2.500464 5.165788 1.051600 2.811404 8.629091 7.642012 0.000000 4.009963 4.000072 4.514168 5.233939 2.979779 6.046138 1.643508 3.374528 9.559366 8.307789 0.970770 0.000000 3.536128 3.740834 2.673934 3.578164 4.878205 0.986693 5.527562 4.544095 3.035249 3.073400 6.103540 6.971663 0.000000 4.225286 4.645949 3.201226 4.160039 5.474434 1.637007 6.151408 5.435500 2.077504 3.356000 6.736957 7.638158 1.028286 0.000000 3.343957 3.055973 3.568675 4.729321 2.896324 4.858425 1.660185 1.932749 8.369977 7.421669 1.036839 1.632057 5.729972 6.449751 0.000000 3.444362 3.603358 2.974896 3.132024 4.859480 1.601807 5.709746 4.759743 3.497011 2.079990 6.395118 7.191197 1.032830 1.684253 6.049365 0.000000 5.449025 6.061546 4.334917 5.274141 6.562599 3.020696 7.256879 6.835728 0.967259 4.203996 7.843286 8.766729 2.551138 1.522958 7.659187 3.047877 0.000000 5.643468 6.332570 4.385508 5.646388 6.619563 3.286566 7.179944 6.927259 1.537382 5.042471 7.691877 8.636895 3.043462 2.078636 7.554176 3.721063 0.967298 0.000000 3.625522 2.825351 3.749540 4.946923 3.739138 4.572169 2.896241 0.973666 8.024589 7.099597 2.530704 3.025511 5.278628 6.109915 1.502884 5.605716 7.443948 7.432170 0.000000 4.013340 3.334740 3.784424 5.340239 4.273347 4.386078 3.441936 1.544402 7.600145 7.226479 3.031165 3.661345 5.045367 5.807399 2.060487 5.530342 7.075350 6.993271 0.967058 0.000000 3.620872 3.691763 3.730325 2.821255 4.987811 2.876211 6.058886 5.231856 4.660107 0.966782 6.861013 7.526957 2.541806 3.098088 6.570146 1.517204 4.243143 5.005507 6.173186 6.311506 0.000000 2.869199 3.116519 3.232979 1.893921 4.152637 2.843385 5.322065 4.845908 5.170497 1.546052 6.191341 6.810540 2.842695 3.438648 6.002756 1.955280 4.598250 5.250190 5.786506 6.032586 0.973601 0.000000 2.025458 3.185257 2.654822 2.588291 0.965992 4.269536 2.007996 4.165174 7.427826 5.818394 3.010260 3.464993 5.168722 5.609889 3.599837 5.165809 6.516932 6.514959 4.576747 5.026389 5.308623 4.444851 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:-.6659,.7577,.37;-1.0625,.7125,-.9861;.0361,-.4641,.6666;.2392,1.8332,.558;-1.844,.8962,1.1983;1.4874,-.8199,-.1521;-2.8864,-.0964,1.0056;-2.0983,-.7691,-1.6111;4.9485,-1.9746,.3741;3.2801,2.1238,-.771;-3.5959,-.835,.7673;-4.477,-.4276,.758;2.3418,-.8002,-.6451;3.0872,-1.1426,-.0249;-3.3603,-1.1405,-.1951;2.5016,.197,-.8612;4.2064,-1.6265,.8875;3.9125,-2.3631,1.4413;-2.818,-1.4235,-1.5678;-2.3837,-2.2869,-1.6014;2.4946,1.69,-1.1309;1.754,1.98,-.5694;-1.6307,.9889,2.1359; 1.1816118 0.4312518 0.3956421 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= 2.89D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017057428724 -784.017057428725 -0.000000000000 -784.017057429 2 7.814057302572e+02 -3.180966304464e+03 9.481074503475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT170S Wed Jun 28 22:36:09 2023 -24.65742 -24.65489 -24.65427 -19.19685 -19.19336 -19.15696 -19.15310 -19.15126 -19.13852 -6.86835 -1.21024 -1.16700 -1.16610 -1.09819 -1.09642 -1.04367 -1.03994 -1.03682 -1.02419 -0.59924 -0.59649 -0.59053 -0.58312 -0.57947 -0.55693 -0.55587 -0.55441 -0.53852 -0.51278 -0.50658 -0.45670 -0.45058 -0.43406 -0.43184 -0.42507 -0.41693 -0.41270 -0.40669 -0.40200 -0.39695 -0.38235 -0.37467 -0.35595 -0.35224 -0.34779 -0.34030 -0.00909 0.01072 0.02114 0.02718 0.05079 0.06341 0.08151 0.09245 0.11130 0.11449 0.11946 0.12762 0.13170 0.13836 0.14558 0.14745 0.15390 0.15970 0.16415 0.17105 0.17345 0.18481 0.19002 0.19385 0.19939 0.20246 0.20868 0.21917 0.22094 0.22142 0.22966 0.24802 0.25273 0.26153 0.26830 0.27193 0.27822 0.28442 0.28990 0.29418 0.30663 0.31370 0.31941 0.33100 0.33593 0.33722 0.34668 0.36443 0.37993 0.38724 0.42119 0.42869 0.45681 0.47013 0.47872 0.48126 0.48717 0.49234 0.50154 0.50499 0.51597 0.51892 0.51983 0.53317 0.53625 0.54681 0.56934 0.60307 0.60804 0.62466 0.64225 0.65892 0.67867 0.75079 0.90124 0.90537 0.91646 0.92284 0.94004 0.95039 0.95280 0.96542 0.98106 0.98319 1.00360 1.00957 1.02456 1.04332 1.05365 1.05629 1.07379 1.08431 1.09364 1.16145 1.17100 1.18965 1.19908 1.22344 1.24040 1.25883 1.26643 1.28094 1.29953 1.31921 1.32474 1.35276 1.36650 1.38023 1.38297 1.39028 1.39900 1.40175 1.41803 1.42736 1.43581 1.44743 1.45529 1.46873 1.47772 1.48818 1.51546 1.55620 1.57625 1.59240 1.59774 1.61767 1.63326 1.65961 1.68343 1.71495 1.74427 1.78088 1.79378 1.81825 1.82749 1.86721 1.92460 1.93571 1.95490 1.96489 1.99276 2.00084 2.03195 2.04408 2.04964 2.09716 2.12763 2.17020 2.19572 2.20989 2.22897 2.26223 2.29437 2.35848 2.38146 2.40118 2.46388 2.55649 2.56112 2.57256 2.61786 2.62448 2.64849 2.67888 2.69524 2.71756 2.74462 2.77066 2.81023 2.81450 3.09579 3.10122 3.11227 3.12143 3.13008 3.14978 3.17925 3.19335 3.20762 3.25127 3.25228 3.27988 3.28038 3.29054 3.31381 3.31867 3.46904 3.48590 3.51158 3.65446 3.68081 3.68425 3.76773 3.79468 3.79689 3.81083 3.81800 3.81890 3.83648 3.84409 3.85128 3.85751 3.86287 3.87489 3.87934 3.89694 3.91115 3.95141 3.95817 4.08170 4.21318 4.21991 4.35594 4.64146 4.64765 4.94353 4.95197 4.95831 5.00962 5.09145 5.10569 5.26101 5.32627 5.34888 5.37367 5.51781 5.57786 5.59494 5.60263 5.65458 5.67847 5.74634 5.76072 6.28984 6.32221 6.36051 6.41018 6.44001 6.49277 6.55938 6.60419 6.63009 14.52549 49.82788 49.83227 49.86494 49.87902 49.89188 49.93280 66.82226 66.83299 66.83720 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 0.965027 -0.449162 -0.454844 -0.435480 -0.761116 0.372671 0.551036 0.341542 0.346850 0.334492 -0.591754 0.372305 -0.622917 0.563570 0.529589 0.525936 -0.651392 0.343328 -0.637625 0.333824 -0.639002 0.334865 0.328257 1.00000 3.1484 -6.9208 3.4483 8.3487 19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054 46.5452 -15.5621 -30.9831 -7.7844 -4.8912 1.9054 63.1158 -46.6262 29.8907 61.4398 -76.7689 38.3707 -8.9877 -8.0934 3.1693 -24.9139 -648.6222 -466.9228 -362.9850 -289.6663 -145.7884 -46.7460 -11.1481 -18.5449 18.9979 -171.3143 -450.3010 -145.7834 -56.7979 73.4264 -46.5785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF65 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170574 RMSD=6.551e-09 Dipole=0.1420387,3.2458553,-0.4826782 Quadrupole=22.0038283,-4.3744178,-17.6294105,-23.1706322,-4.6634471,-3.7484661 PG=C01 [X(B1F3H13O6)] 0 0.5107467171 -0.7860161225 0.7315052925 0 0.3211406972 -1.6247462261 -0.3904986335 0 0.3193968159 0.5754683982 0.3033803296 0 -0.4780658442 -1.0760399622 1.7059144141 0 1.8476122304 -0.987490032 1.2464869376 0 -1.1994202365 1.0630561473 -0.2953667114 0 2.9344150628 -0.8218279193 0.2976090565 0 1.3493481047 -1.3188638798 -1.9741265139 0 -3.740595095 3.7215077603 -0.0405166468 0 -3.7631390234 -0.6169041531 1.39795167 0 3.646612341 -0.7177181289 -0.469071414 0 4.3155873651 -1.4138782758 -0.3679406957 0 -2.1554827712 1.1762441982 -0.5114585808 0 -2.4738682059 2.0774171678 -0.1321296168 0 3.1257911419 -0.8821270086 -1.3504055252 0 -2.633106959 0.4045717129 -0.0183721644 0 -2.9670282563 3.3988743163 0.4422795268 0 -2.2998025296 4.0926556198 0.3466650917 0 2.1634236615 -1.1368433948 -2.4762958709 0 1.9840485417 -0.3268895369 -2.973286769 0 -3.1097999098 -0.8328381178 0.7188440465 0 -2.3035787956 -1.0874530738 1.2016247997 0 2.0169016757 -0.4797754751 2.0506686671 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; 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/ CONF65 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 46 667.4449210491 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) -0.0205945704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413616 0.000000 1.439981 2.307036 0.000000 1.418216 2.309709 2.308794 0.000000 1.446723 2.327216 2.380700 2.372276 0.000000 2.719964 3.089569 1.703832 3.016821 3.983272 0.000000 2.462462 2.819109 2.964927 3.700402 1.452224 4.581812 0.000000 2.882295 1.912760 3.136293 4.115958 3.275733 3.871434 2.814296 0.000000 6.244013 6.723289 5.147753 6.058926 7.420182 3.686446 8.081583 7.419684 0.000000 4.328839 4.571175 4.391690 3.331269 5.625016 3.501749 6.790433 6.164510 4.570724 0.000000 3.358527 3.447845 3.652311 4.676743 2.500464 5.165788 1.051600 2.811404 8.629091 7.642012 0.000000 4.009963 4.000072 4.514168 5.233939 2.979779 6.046138 1.643508 3.374528 9.559366 8.307789 0.970770 0.000000 3.536128 3.740834 2.673934 3.578164 4.878205 0.986693 5.527562 4.544095 3.035249 3.073400 6.103540 6.971663 0.000000 4.225286 4.645949 3.201226 4.160039 5.474434 1.637007 6.151408 5.435500 2.077504 3.356000 6.736957 7.638158 1.028286 0.000000 3.343957 3.055973 3.568675 4.729321 2.896324 4.858425 1.660185 1.932749 8.369977 7.421669 1.036839 1.632057 5.729972 6.449751 0.000000 3.444362 3.603358 2.974896 3.132024 4.859480 1.601807 5.709746 4.759743 3.497011 2.079990 6.395118 7.191197 1.032830 1.684253 6.049365 0.000000 5.449025 6.061546 4.334917 5.274141 6.562599 3.020696 7.256879 6.835728 0.967259 4.203996 7.843286 8.766729 2.551138 1.522958 7.659187 3.047877 0.000000 5.643468 6.332570 4.385508 5.646388 6.619563 3.286566 7.179944 6.927259 1.537382 5.042471 7.691877 8.636895 3.043462 2.078636 7.554176 3.721063 0.967298 0.000000 3.625522 2.825351 3.749540 4.946923 3.739138 4.572169 2.896241 0.973666 8.024589 7.099597 2.530704 3.025511 5.278628 6.109915 1.502884 5.605716 7.443948 7.432170 0.000000 4.013340 3.334740 3.784424 5.340239 4.273347 4.386078 3.441936 1.544402 7.600145 7.226479 3.031165 3.661345 5.045367 5.807399 2.060487 5.530342 7.075350 6.993271 0.967058 0.000000 3.620872 3.691763 3.730325 2.821255 4.987811 2.876211 6.058886 5.231856 4.660107 0.966782 6.861013 7.526957 2.541806 3.098088 6.570146 1.517204 4.243143 5.005507 6.173186 6.311506 0.000000 2.869199 3.116519 3.232979 1.893921 4.152637 2.843385 5.322065 4.845908 5.170497 1.546052 6.191341 6.810540 2.842695 3.438648 6.002756 1.955280 4.598250 5.250190 5.786506 6.032586 0.973601 0.000000 2.025458 3.185257 2.654822 2.588291 0.965992 4.269536 2.007996 4.165174 7.427826 5.818394 3.010260 3.464993 5.168722 5.609889 3.599837 5.165809 6.516932 6.514959 4.576747 5.026389 5.308623 4.444851 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:-.6659,.7577,.37;-1.0625,.7125,-.9861;.0361,-.4641,.6666;.2392,1.8332,.558;-1.844,.8962,1.1983;1.4874,-.8199,-.1521;-2.8864,-.0964,1.0056;-2.0983,-.7691,-1.6111;4.9485,-1.9746,.3741;3.2801,2.1238,-.771;-3.5959,-.835,.7673;-4.477,-.4276,.758;2.3418,-.8002,-.6451;3.0872,-1.1426,-.0249;-3.3603,-1.1405,-.1951;2.5016,.197,-.8612;4.2064,-1.6265,.8875;3.9125,-2.3631,1.4413;-2.818,-1.4235,-1.5678;-2.3837,-2.2869,-1.6014;2.4946,1.69,-1.1309;1.754,1.98,-.5694;-1.6307,.9889,2.1359; 1.1816118 0.4312518 0.3956421 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= 2.89D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017057428725 -784.017057428730 -0.000000000005 -784.017057429 2 7.814057302572e+02 -3.180966304464e+03 9.481074503475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1355.900S Wed Jun 28 22:39:20 2023 -24.65742 -24.65489 -24.65427 -19.19685 -19.19336 -19.15696 -19.15310 -19.15126 -19.13852 -6.86835 -1.21024 -1.16700 -1.16610 -1.09819 -1.09642 -1.04367 -1.03994 -1.03682 -1.02419 -0.59924 -0.59649 -0.59053 -0.58312 -0.57947 -0.55693 -0.55587 -0.55441 -0.53852 -0.51278 -0.50658 -0.45670 -0.45058 -0.43406 -0.43184 -0.42507 -0.41693 -0.41270 -0.40669 -0.40200 -0.39695 -0.38235 -0.37467 -0.35595 -0.35224 -0.34779 -0.34030 -0.00909 0.01072 0.02114 0.02718 0.05079 0.06341 0.08151 0.09245 0.11130 0.11449 0.11946 0.12762 0.13170 0.13836 0.14558 0.14745 0.15390 0.15970 0.16415 0.17105 0.17345 0.18481 0.19002 0.19385 0.19939 0.20246 0.20868 0.21917 0.22094 0.22142 0.22966 0.24802 0.25273 0.26153 0.26830 0.27193 0.27822 0.28442 0.28990 0.29418 0.30663 0.31370 0.31941 0.33100 0.33593 0.33722 0.34668 0.36443 0.37993 0.38724 0.42119 0.42869 0.45681 0.47013 0.47872 0.48126 0.48717 0.49234 0.50154 0.50499 0.51597 0.51892 0.51983 0.53317 0.53625 0.54681 0.56934 0.60307 0.60804 0.62466 0.64225 0.65892 0.67867 0.75079 0.90124 0.90537 0.91646 0.92284 0.94004 0.95039 0.95280 0.96542 0.98106 0.98319 1.00360 1.00957 1.02456 1.04332 1.05365 1.05629 1.07379 1.08431 1.09364 1.16145 1.17100 1.18965 1.19908 1.22344 1.24040 1.25883 1.26643 1.28094 1.29953 1.31921 1.32474 1.35276 1.36650 1.38023 1.38297 1.39028 1.39900 1.40175 1.41803 1.42736 1.43581 1.44743 1.45529 1.46873 1.47772 1.48818 1.51546 1.55620 1.57625 1.59240 1.59774 1.61767 1.63326 1.65961 1.68343 1.71495 1.74427 1.78088 1.79378 1.81825 1.82749 1.86721 1.92460 1.93571 1.95490 1.96489 1.99276 2.00084 2.03195 2.04408 2.04964 2.09716 2.12763 2.17020 2.19572 2.20989 2.22897 2.26223 2.29437 2.35848 2.38146 2.40118 2.46388 2.55649 2.56112 2.57256 2.61786 2.62448 2.64849 2.67888 2.69524 2.71756 2.74462 2.77066 2.81023 2.81450 3.09579 3.10122 3.11227 3.12143 3.13008 3.14978 3.17925 3.19335 3.20762 3.25127 3.25228 3.27988 3.28038 3.29054 3.31381 3.31867 3.46904 3.48590 3.51158 3.65446 3.68081 3.68425 3.76773 3.79468 3.79689 3.81083 3.81800 3.81890 3.83648 3.84409 3.85128 3.85751 3.86287 3.87489 3.87934 3.89694 3.91115 3.95141 3.95817 4.08170 4.21318 4.21991 4.35594 4.64146 4.64765 4.94353 4.95197 4.95831 5.00962 5.09145 5.10569 5.26101 5.32627 5.34888 5.37367 5.51781 5.57786 5.59494 5.60263 5.65458 5.67847 5.74634 5.76072 6.28984 6.32221 6.36051 6.41018 6.44001 6.49277 6.55938 6.60419 6.63009 14.52549 49.82788 49.83227 49.86494 49.87902 49.89188 49.93280 66.82226 66.83299 66.83720 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 0.965027 -0.449162 -0.454844 -0.435480 -0.761116 0.372671 0.551036 0.341542 0.346850 0.334492 -0.591754 0.372305 -0.622917 0.563570 0.529589 0.525936 -0.651392 0.343328 -0.637625 0.333824 -0.639002 0.334865 0.328257 1.00000 3.1484 -6.9208 3.4483 8.3487 19.4659 -42.6413 -58.0623 -7.7844 -4.8912 1.9054 46.5452 -15.5621 -30.9831 -7.7844 -4.8912 1.9054 63.1158 -46.6262 29.8907 61.4398 -76.7689 38.3707 -8.9877 -8.0934 3.1693 -24.9139 -648.6222 -466.9228 -362.9850 -289.6663 -145.7884 -46.7460 -11.1481 -18.5449 18.9979 -171.3143 -450.3010 -145.7834 -56.7979 73.4264 -46.5785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF65 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170574 RMSD=6.551e-09 Dipole=0.1420387,3.2458553,-0.4826782 Quadrupole=22.0038283,-4.3744178,-17.6294105,-23.1706322,-4.6634471,-3.7484661 PG=C01 [X(B1F3H13O6)] 0 0.5107467171 -0.7860161225 0.7315052925 0 0.3211406972 -1.6247462261 -0.3904986335 0 0.3193968159 0.5754683982 0.3033803296 0 -0.4780658442 -1.0760399622 1.7059144141 0 1.8476122304 -0.987490032 1.2464869376 0 -1.1994202365 1.0630561473 -0.2953667114 0 2.9344150628 -0.8218279193 0.2976090565 0 1.3493481047 -1.3188638798 -1.9741265139 0 -3.740595095 3.7215077603 -0.0405166468 0 -3.7631390234 -0.6169041531 1.39795167 0 3.646612341 -0.7177181289 -0.469071414 0 4.3155873651 -1.4138782758 -0.3679406957 0 -2.1554827712 1.1762441982 -0.5114585808 0 -2.4738682059 2.0774171678 -0.1321296168 0 3.1257911419 -0.8821270086 -1.3504055252 0 -2.633106959 0.4045717129 -0.0183721644 0 -2.9670282563 3.3988743163 0.4422795268 0 -2.2998025296 4.0926556198 0.3466650917 0 2.1634236615 -1.1368433948 -2.4762958709 0 1.9840485417 -0.3268895369 -2.973286769 0 -3.1097999098 -0.8328381178 0.7188440465 0 -2.3035787956 -1.0874530738 1.2016247997 0 2.0169016757 -0.4797754751 2.0506686671 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:.5107,-.786,.7315;.3211,-1.6247,-.3905;.3194,.5755,.3034;-.4781,-1.076,1.7059;1.8476,-.9875,1.2465;-1.1994,1.0631,-.2954;2.9344,-.8218,.2976;1.3493,-1.3189,-1.9741;-3.7406,3.7215,-.0405;-3.7631,-.6169,1.398;3.6466,-.7177,-.4691;4.3156,-1.4139,-.3679;-2.1555,1.1762,-.5115;-2.4739,2.0774,-.1321;3.1258,-.8821,-1.3504;-2.6331,.4046,-.0184;-2.967,3.3989,.4423;-2.2998,4.0927,.3467;2.1634,-1.1368,-2.4763;1.984,-.3269,-2.9733;-3.1098,-.8328,.7188;-2.3036,-1.0875,1.2016;2.0169,-.4798,2.0507; 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/ CONF65 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 46 667.4449210491 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) -0.0205945704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413616 0.000000 1.439981 2.307036 0.000000 1.418216 2.309709 2.308794 0.000000 1.446723 2.327216 2.380700 2.372276 0.000000 2.719964 3.089569 1.703832 3.016821 3.983272 0.000000 2.462462 2.819109 2.964927 3.700402 1.452224 4.581812 0.000000 2.882295 1.912760 3.136293 4.115958 3.275733 3.871434 2.814296 0.000000 6.244013 6.723289 5.147753 6.058926 7.420182 3.686446 8.081583 7.419684 0.000000 4.328839 4.571175 4.391690 3.331269 5.625016 3.501749 6.790433 6.164510 4.570724 0.000000 3.358527 3.447845 3.652311 4.676743 2.500464 5.165788 1.051600 2.811404 8.629091 7.642012 0.000000 4.009963 4.000072 4.514168 5.233939 2.979779 6.046138 1.643508 3.374528 9.559366 8.307789 0.970770 0.000000 3.536128 3.740834 2.673934 3.578164 4.878205 0.986693 5.527562 4.544095 3.035249 3.073400 6.103540 6.971663 0.000000 4.225286 4.645949 3.201226 4.160039 5.474434 1.637007 6.151408 5.435500 2.077504 3.356000 6.736957 7.638158 1.028286 0.000000 3.343957 3.055973 3.568675 4.729321 2.896324 4.858425 1.660185 1.932749 8.369977 7.421669 1.036839 1.632057 5.729972 6.449751 0.000000 3.444362 3.603358 2.974896 3.132024 4.859480 1.601807 5.709746 4.759743 3.497011 2.079990 6.395118 7.191197 1.032830 1.684253 6.049365 0.000000 5.449025 6.061546 4.334917 5.274141 6.562599 3.020696 7.256879 6.835728 0.967259 4.203996 7.843286 8.766729 2.551138 1.522958 7.659187 3.047877 0.000000 5.643468 6.332570 4.385508 5.646388 6.619563 3.286566 7.179944 6.927259 1.537382 5.042471 7.691877 8.636895 3.043462 2.078636 7.554176 3.721063 0.967298 0.000000 3.625522 2.825351 3.749540 4.946923 3.739138 4.572169 2.896241 0.973666 8.024589 7.099597 2.530704 3.025511 5.278628 6.109915 1.502884 5.605716 7.443948 7.432170 0.000000 4.013340 3.334740 3.784424 5.340239 4.273347 4.386078 3.441936 1.544402 7.600145 7.226479 3.031165 3.661345 5.045367 5.807399 2.060487 5.530342 7.075350 6.993271 0.967058 0.000000 3.620872 3.691763 3.730325 2.821255 4.987811 2.876211 6.058886 5.231856 4.660107 0.966782 6.861013 7.526957 2.541806 3.098088 6.570146 1.517204 4.243143 5.005507 6.173186 6.311506 0.000000 2.869199 3.116519 3.232979 1.893921 4.152637 2.843385 5.322065 4.845908 5.170497 1.546052 6.191341 6.810540 2.842695 3.438648 6.002756 1.955280 4.598250 5.250190 5.786506 6.032586 0.973601 0.000000 2.025458 3.185257 2.654822 2.588291 0.965992 4.269536 2.007996 4.165174 7.427826 5.818394 3.010260 3.464993 5.168722 5.609889 3.599837 5.165809 6.516932 6.514959 4.576747 5.026389 5.308623 4.444851 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:-.6659,.7577,.37;-1.0625,.7125,-.9861;.0361,-.4641,.6666;.2392,1.8332,.558;-1.844,.8962,1.1983;1.4874,-.8199,-.1521;-2.8864,-.0964,1.0056;-2.0983,-.7691,-1.6111;4.9485,-1.9746,.3741;3.2801,2.1238,-.771;-3.5959,-.835,.7673;-4.477,-.4276,.758;2.3418,-.8002,-.6451;3.0872,-1.1426,-.0249;-3.3603,-1.1405,-.1951;2.5016,.197,-.8612;4.2064,-1.6265,.8875;3.9125,-2.3631,1.4413;-2.818,-1.4235,-1.5678;-2.3837,-2.2869,-1.6014;2.4946,1.69,-1.1309;1.754,1.98,-.5694;-1.6307,.9889,2.1359; 1.1816118 0.4312518 0.3956421 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= 6.22D-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= 552 550 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021965154464 -784.055494196116 -0.033529041652 -784.055643528944 -0.000149332828 -784.055793456560 -0.000149927616 -784.055801040149 -0.000007583589 -784.055801841793 -0.000000801643 -784.055801862201 -0.000000020408 -784.055801870170 -0.000000007969 -784.055801870215 -0.000000000045 -784.055801870 9 7.812929118076e+02 -3.181161374170e+03 9.483765940613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2227.900S Wed Jun 28 22:44:00 2023 -24.65556 -24.65291 -24.65238 -19.19631 -19.19275 -19.15664 -19.15282 -19.15097 -19.13681 -6.85822 -1.20650 -1.16404 -1.16315 -1.09706 -1.09528 -1.04259 -1.03870 -1.03562 -1.02163 -0.59716 -0.59509 -0.58883 -0.58183 -0.57746 -0.55553 -0.55467 -0.55294 -0.53550 -0.50986 -0.50359 -0.45584 -0.45009 -0.43343 -0.43106 -0.42397 -0.41658 -0.41239 -0.40688 -0.40132 -0.39613 -0.38158 -0.37360 -0.35623 -0.35240 -0.34795 -0.33976 -0.00985 0.01020 0.02040 0.02636 0.04972 0.06119 0.08002 0.09030 0.10870 0.11044 0.11546 0.12442 0.12781 0.13605 0.14121 0.14615 0.15264 0.15487 0.16212 0.16852 0.17091 0.18124 0.18571 0.19126 0.19320 0.19772 0.20495 0.21239 0.21299 0.21688 0.22432 0.24126 0.24339 0.25272 0.25828 0.26742 0.27208 0.27503 0.28022 0.28887 0.29370 0.30327 0.30807 0.31625 0.32512 0.32711 0.33835 0.34993 0.37396 0.37814 0.39373 0.39947 0.40871 0.41349 0.43436 0.45035 0.46119 0.46523 0.47097 0.47988 0.48236 0.48906 0.49553 0.50946 0.51095 0.51744 0.52537 0.53331 0.54067 0.55690 0.56333 0.57911 0.58379 0.61001 0.61194 0.62092 0.63710 0.64975 0.65603 0.66249 0.67472 0.68533 0.69607 0.70733 0.71930 0.73169 0.76170 0.77571 0.78613 0.79169 0.80698 0.81136 0.82066 0.82990 0.83566 0.84442 0.85314 0.86761 0.88258 0.88806 0.90453 0.91114 0.93009 0.94054 0.94335 0.96181 0.97832 0.99152 0.99307 0.99836 1.00654 1.01628 1.02329 1.03000 1.03433 1.04164 1.06087 1.06646 1.08146 1.09408 1.11061 1.11700 1.12537 1.13450 1.13663 1.14356 1.15282 1.16117 1.17691 1.19692 1.20455 1.21281 1.21819 1.22485 1.22842 1.25102 1.26143 1.26800 1.27811 1.28963 1.29542 1.30112 1.32158 1.32658 1.34164 1.35108 1.35771 1.36894 1.37607 1.38759 1.40709 1.41688 1.42504 1.44302 1.45000 1.46299 1.46762 1.48118 1.48434 1.50093 1.50728 1.51808 1.54259 1.55016 1.55292 1.57106 1.57878 1.59547 1.60767 1.61926 1.63310 1.64469 1.65907 1.67067 1.67148 1.68354 1.69145 1.70933 1.72323 1.73424 1.74979 1.79403 1.79932 1.81994 1.84663 1.86462 1.89229 1.91755 1.95895 1.97544 1.99269 2.02560 2.06293 2.08544 2.16375 2.19291 2.21233 2.23365 2.24505 2.26806 2.28981 2.33188 2.35307 2.45086 2.51424 2.54455 2.59281 2.65762 2.66910 2.69014 2.70676 2.71727 2.74552 2.75874 2.77021 2.78244 2.79754 2.80640 2.85451 2.89102 2.91609 2.94037 2.98596 3.00558 3.02950 3.10694 3.13361 3.14771 3.14940 3.16916 3.19559 3.21971 3.23234 3.24521 3.27389 3.29316 3.31463 3.32056 3.32848 3.33952 3.35622 3.37198 3.38417 3.39819 3.42623 3.42829 3.43985 3.46743 3.48138 3.50507 3.51170 3.53029 3.55026 3.56417 3.59331 3.65821 3.70114 3.73357 3.74024 3.78565 3.87844 3.90478 3.94717 3.96185 3.98469 4.00134 4.01237 4.01634 4.04306 4.06419 4.08845 4.10547 4.13184 4.13982 4.14785 4.21525 4.22702 4.26827 4.30530 4.31880 4.35302 4.37320 4.41443 4.53060 4.54323 4.59105 4.59550 4.62696 4.65127 4.65975 4.67324 4.69643 4.71528 4.72902 4.74006 4.75130 4.77330 4.78362 4.79377 4.81997 4.83953 4.86408 4.88089 4.89563 4.91879 4.93255 4.94844 4.95295 4.98142 4.98583 5.01672 5.03695 5.05340 5.07094 5.08111 5.08993 5.09366 5.10670 5.12387 5.14693 5.15456 5.17296 5.18078 5.19864 5.21183 5.22111 5.24780 5.26081 5.27473 5.28358 5.29442 5.30155 5.35836 5.38404 5.38919 5.40319 5.41362 5.41853 5.43960 5.45226 5.46941 5.49259 5.50461 5.56956 5.57457 5.58712 5.60184 5.61025 5.61765 5.63087 5.64774 5.68640 5.71545 5.71629 5.73703 5.73973 5.75783 5.83126 5.85112 5.89669 5.93164 5.94452 6.14263 6.41010 6.44028 6.46501 6.52765 6.54220 6.57322 6.64265 6.64667 6.65266 6.65823 6.68418 6.69480 6.69938 6.70896 6.73488 6.75205 6.77726 6.78261 6.82711 6.86155 6.88043 6.92770 6.94962 6.96689 6.96773 6.98082 7.00490 7.00884 7.02923 7.06790 7.08370 7.09413 7.13533 7.15582 7.20671 7.31445 7.35508 7.38331 7.44253 7.45382 7.66325 8.04525 8.06274 14.35374 14.36196 14.37549 14.38270 14.38444 14.38574 14.39219 14.39563 14.39681 14.40728 14.41417 14.41762 14.43764 14.44783 14.45886 14.47094 14.48182 14.54216 14.64114 14.66034 14.66673 14.67727 14.81447 14.82466 14.90623 14.92806 14.96403 15.04337 15.04657 15.04849 16.02549 19.33417 19.34338 19.35003 19.36367 19.38931 19.40634 19.41365 19.42379 19.45228 19.52507 19.54309 19.55688 19.57036 19.62088 19.63997 49.93962 49.95824 49.98669 50.02620 50.03285 50.16101 66.97244 67.05675 67.05973 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 1.297445 -0.489458 -0.483838 -0.478444 -1.044253 0.418691 0.709810 0.388999 0.315086 0.296354 -0.714332 0.324195 -0.763283 0.666022 0.654379 0.637680 -0.640571 0.312217 -0.700230 0.298255 -0.703236 0.391889 0.306624 1.00000 3.0518 -6.8812 3.3002 8.2193 19.9282 -42.5649 -57.2795 -7.2822 -4.9003 1.7555 46.5669 -15.9262 -30.6408 -7.2822 -4.9003 1.7555 60.8712 -46.0021 28.8447 59.3735 -76.4915 36.9400 -8.7122 -8.0105 2.8510 -24.7157 -640.8830 -468.6010 -360.1249 -277.4799 -141.8235 -44.1643 -10.7899 -18.3438 17.8967 -174.3923 -442.9858 -144.3806 -55.6050 71.2688 -44.0095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF65water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558019 RMSD=7.450e-09 Dipole=0.1479473,3.1876496,-0.5233656 Quadrupole=22.2329059,-4.6133697,-17.6195362,-22.925129,-4.7714717,-3.441468 PG=C01 [X(B1F3H13O6)] 0 0.5107467171 -0.7860161225 0.7315052925 0 0.3211406972 -1.6247462261 -0.3904986335 0 0.3193968159 0.5754683982 0.3033803296 0 -0.4780658442 -1.0760399622 1.7059144141 0 1.8476122304 -0.987490032 1.2464869376 0 -1.1994202365 1.0630561473 -0.2953667114 0 2.9344150628 -0.8218279193 0.2976090565 0 1.3493481047 -1.3188638798 -1.9741265139 0 -3.740595095 3.7215077603 -0.0405166468 0 -3.7631390234 -0.6169041531 1.39795167 0 3.646612341 -0.7177181289 -0.469071414 0 4.3155873651 -1.4138782758 -0.3679406957 0 -2.1554827712 1.1762441982 -0.5114585808 0 -2.4738682059 2.0774171678 -0.1321296168 0 3.1257911419 -0.8821270086 -1.3504055252 0 -2.633106959 0.4045717129 -0.0183721644 0 -2.9670282563 3.3988743163 0.4422795268 0 -2.2998025296 4.0926556198 0.3466650917 0 2.1634236615 -1.1368433948 -2.4762958709 0 1.9840485417 -0.3268895369 -2.973286769 0 -3.1097999098 -0.8328381178 0.7188440465 0 -2.3035787956 -1.0874530738 1.2016247997 0 2.0169016757 -0.4797754751 2.0506686671