Gaussian 16 GINC-CIBELES2-095 LAMSABHI Optimization basicity/ CONF79 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6671;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2786;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141942/Gau-12493.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141942/" 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/ CONF79 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 1.3881 1.4304 1.401 1.4554 1.6537 1.3914 0.9643 0.988 1.065 0.9652 0.9667 0.9649 0.9695 1.0428 1.0375 1.0338 1.4791 1.4603 1.487 0.9651 0.9649 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2378 109.8512 108.9799 107.6937 110.2182 110.8383 122.6113 126.2653 114.0179 111.6671 107.681 108.5068 107.1821 106.4886 109.0317 109.8423 102.9821 104.7361 108.147 106.832 104.982 109.0738 108.6095 104.6034 107.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 1 1 2 9 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2252 175.3866 178.4336 181.7087 177.6514 182.1962 178.0679 179.9441 179.6488 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 80.6955 -38.5696 -159.5942 24.7888 170.7065 -95.0776 50.8401 145.7962 -68.2861 18.8651 -98.7574 -138.7539 -23.5817 73.717 -171.1108 7.3484 120.1125 123.1778 -124.0582 2.067 -107.9878 119.4488 9.394 -36.1142 -148.8464 -152.9468 94.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.8227340424 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= 2.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00127 0.00192 0.00285 0.00321 0.00754 0.01097 0.01736 0.02124 0.02364 0.02758 0.03238 0.03271 0.03486 0.03722 0.03956 0.04415 0.04442 0.05157 0.05632 0.06063 0.06570 0.06827 0.07301 0.07587 0.09299 0.10138 0.10646 0.11008 0.11337 0.12320 0.12859 0.13109 0.13384 0.14010 0.14555 0.15265 0.15938 0.15989 0.16134 0.16221 0.17829 0.22149 0.25330 0.30550 0.35077 0.39149 0.40164 0.40497 0.42184 0.45654 0.48612 0.49648 0.53520 0.54004 0.54342 0.54440 0.54441 0.54540 0.54942 0.61639 0.80052 0.98030 -2.51782558e-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 2.67048 2.72097 2.68274 2.73101 3.20664 2.72191 1.82494 1.86553 1.99254 1.83908 1.84074 1.82801 1.83456 1.95688 1.95309 1.94265 2.86090 2.84514 2.88048 1.82714 1.82723 1.82815 1.88575 1.90564 1.90574 1.87789 1.94243 1.94508 2.06225 2.08272 1.96633 1.94624 1.89979 1.83700 1.89679 1.83680 1.89858 1.91746 1.75275 1.84274 1.93901 1.75532 1.84450 1.95000 1.92658 1.83632 1.92223 2.93818 3.05547 2.99407 2.95734 3.15192 3.13068 3.14415 3.07613 3.15445 3.13449 1.12723 -0.92823 -3.06384 0.81166 -3.13869 -1.26858 1.06427 2.91829 -1.03205 0.37097 -1.64354 -2.40133 -0.38661 1.53883 -2.72963 0.04137 1.96187 2.04072 -2.32196 0.00749 -1.91686 2.02664 0.10229 -0.80710 -2.82619 -2.81200 1.45210 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00049 0.00050 -0.00019 0.00304 0.00154 0.00001 -0.00021 -0.00069 -0.00008 0.00006 -0.00001 -0.00000 0.00035 0.00062 -0.00030 -0.00218 -0.00154 0.00068 -0.00001 0.00001 -0.00002 0.00028 -0.00025 0.00007 -0.00011 0.00017 -0.00016 0.00040 -0.00079 0.00004 -0.00090 0.00005 0.00051 0.00008 -0.00009 -0.00031 -0.00015 0.00051 0.00022 -0.00010 0.00064 -0.00004 -0.00042 0.00020 -0.00009 0.00006 -0.00222 0.00062 0.00077 0.00066 -0.00004 -0.00064 -0.00056 0.00100 -0.00094 -0.00002 -0.00259 -0.00238 -0.00222 -0.00370 -0.00598 -0.00420 -0.00648 -0.00407 -0.00635 0.00644 0.00727 0.00161 0.00223 0.00380 0.00441 0.00054 0.00073 0.00122 0.00141 -0.00374 -0.00430 -0.00429 -0.00485 -0.00099 -0.00105 -0.00062 -0.00068 0.00005 0.00046 -0.00049 0.00030 -0.00315 -0.00168 -0.00001 0.00021 0.00076 0.00007 -0.00007 0.00001 0.00000 -0.00044 -0.00065 0.00031 0.00226 0.00186 -0.00073 0.00001 -0.00001 0.00002 -0.00026 0.00029 -0.00007 0.00016 -0.00019 0.00007 -0.00035 0.00053 -0.00020 0.00095 -0.00005 -0.00045 -0.00008 0.00011 0.00033 0.00012 -0.00060 -0.00023 0.00003 -0.00062 0.00002 0.00031 -0.00009 0.00009 0.00003 0.00258 -0.00063 -0.00092 -0.00056 0.00001 0.00082 0.00053 -0.00091 0.00098 -0.00002 0.00368 0.00339 0.00331 0.00425 0.00612 0.00474 0.00661 0.00462 0.00649 -0.00711 -0.00797 -0.00162 -0.00220 -0.00329 -0.00388 -0.00071 -0.00093 -0.00135 -0.00157 0.00374 0.00441 0.00427 0.00494 0.00091 0.00083 0.00052 0.00044 -0.00005 -0.00002 0.00000 0.00012 -0.00011 -0.00014 0.00000 0.00000 0.00007 -0.00001 -0.00001 -0.00000 0.00000 -0.00009 -0.00003 0.00001 0.00008 0.00032 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00000 0.00005 -0.00002 -0.00008 0.00005 -0.00027 -0.00016 0.00005 -0.00000 0.00006 -0.00000 0.00002 0.00002 -0.00003 -0.00009 -0.00001 -0.00007 0.00002 -0.00003 -0.00011 0.00011 0.00001 0.00010 0.00036 -0.00001 -0.00014 0.00010 -0.00002 0.00018 -0.00003 0.00009 0.00005 -0.00004 0.00109 0.00101 0.00109 0.00055 0.00015 0.00054 0.00013 0.00054 0.00014 -0.00067 -0.00070 -0.00001 0.00003 0.00050 0.00054 -0.00016 -0.00019 -0.00013 -0.00016 0.00000 0.00011 -0.00002 0.00009 -0.00008 -0.00022 -0.00009 -0.00023 2.67042 2.72095 2.68275 2.73113 3.20653 2.72177 1.82495 1.86553 1.99261 1.83907 1.84074 1.82800 1.83456 1.95678 1.95306 1.94266 2.86098 2.84546 2.88043 1.82715 1.82723 1.82815 1.88577 1.90568 1.90574 1.87794 1.94242 1.94500 2.06230 2.08245 1.96617 1.94629 1.89979 1.83706 1.89679 1.83682 1.89860 1.91743 1.75266 1.84273 1.93895 1.75534 1.84447 1.94990 1.92669 1.83632 1.92232 2.93855 3.05546 2.99392 2.95743 3.15190 3.13087 3.14412 3.07622 3.15449 3.13445 1.12832 -0.92723 -3.06275 0.81221 -3.13854 -1.26804 1.06440 2.91883 -1.03191 0.37030 -1.64424 -2.40134 -0.38658 1.53933 -2.72910 0.04120 1.96168 2.04059 -2.32212 0.00749 -1.91675 2.02662 0.10239 -0.80719 -2.82641 -2.81209 1.45187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001765 0.000517 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.258796e-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 1.4132 1.4399 1.4196 1.4452 1.6969 1.4404 0.9657 0.9872 1.0544 0.9732 0.9741 0.9673 0.9708 1.0355 1.0335 1.028 1.5139 1.5056 1.5243 0.9669 0.9669 0.9674 -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 22 108.0455 109.1853 109.1908 107.5953 111.2933 111.445 118.1581 119.3311 112.6623 111.5112 108.8502 105.2521 108.6779 105.2408 108.7806 109.8621 100.4253 105.5814 111.0974 100.5724 105.6818 111.7268 110.3847 105.2131 110.1356 -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 9 8 1 1 2 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 168.3456 -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 = 0.0 175.0655 171.5474 169.4429 180.5917 179.3748 180.1464 176.2492 180.7364 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 64.5853 -53.1838 -175.545 46.5044 -179.8335 -72.6841 60.9779 167.2056 -59.1324 21.255 -94.1679 -137.5861 -22.1511 88.1684 -156.3966 2.3703 112.4071 116.9246 -133.0386 0.4291 -109.828 116.1181 5.861 -46.2437 -161.9287 -161.1157 -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) -0.0190179292 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:.5636,.4026,-.5049;.9064,-.1344,.7284;-.6795,-.1595,-.9345;.3871,1.7875,-.3882;1.6137,.0935,-1.4641;-2.141,.3834,-.3831;2.5055,-.9721,-1.3933;2.723,-1.951,1.5376;-1.2174,3.0335,.4684;-3.842,-1.4315,1.6672;3.2172,-1.7624,-1.3369;4.0754,-1.406,-1.6131;-2.9618,.8287,-.0604;-2.6743,1.7662,.2785;3.3108,-2.053,-.3398;-3.3584,.2797,.7206;-2.1558,3.0878,.6939;-2.1746,3.1286,1.658;3.411,-2.4364,1.0657;3.168,-3.3658,1.1571;-3.9689,-.4902,1.8368;-4.9245,-.3628,1.7989;1.3874,.3084,-2.3765; 0.000000 1.388118 0.000000 1.430370 2.298096 0.000000 1.401043 2.282680 2.286270 0.000000 1.455395 2.314988 2.367071 2.351983 0.000000 2.707474 3.284906 1.653726 2.891895 3.917932 0.000000 2.539628 2.785688 3.318853 3.621255 1.391362 4.944447 0.000000 3.791268 2.693423 4.571427 4.810601 3.797441 5.726873 3.097620 0.000000 3.322815 3.822854 3.528863 2.204642 4.515852 2.932845 5.776714 6.443227 0.000000 5.243204 5.011106 4.288146 5.698416 6.472593 3.223457 7.061672 6.586795 5.316246 0.000000 3.524279 3.500731 4.232645 4.638041 2.455958 5.850149 1.064995 2.922713 6.776789 7.678902 0.000000 4.102625 4.140279 4.962191 5.030175 2.886308 6.584727 1.643559 3.471734 7.214924 8.570066 0.969484 0.000000 3.578807 4.063629 2.636207 3.498814 4.842079 0.988014 5.908511 6.526662 2.860722 2.977904 6.820779 7.545001 0.000000 3.599643 4.078780 3.026404 3.133200 4.921510 1.623104 6.092885 6.673348 1.940287 3.676595 7.054785 7.694120 1.037506 0.000000 3.688371 3.256213 4.456662 4.827044 2.958352 5.971632 1.710756 1.969865 6.857863 7.454984 1.042803 1.620076 6.908557 7.126728 0.000000 4.110901 4.284934 3.179467 4.187109 5.434077 1.646507 6.357722 6.528964 3.497340 2.014470 7.186233 7.971802 1.033774 1.695057 7.144567 0.000000 4.005322 4.445332 3.921225 3.054131 5.275544 2.911020 6.524282 7.064230 0.966664 4.920819 7.517764 8.021454 2.514330 1.479142 7.574936 3.054887 0.000000 4.427974 4.583018 4.446118 3.542245 5.771481 3.421035 6.930280 7.057104 1.529891 4.855381 7.871583 8.385978 2.976880 2.002152 7.805725 3.224330 0.965140 0.000000 4.316728 3.418447 5.090948 5.394439 4.003850 6.393386 3.001775 0.965223 7.190206 7.346946 2.502859 2.946082 7.248585 7.437249 1.460284 7.302178 7.851372 7.906879 0.000000 4.872884 3.967323 5.427536 6.056226 4.610096 6.679333 3.559877 1.531112 7.788216 7.289770 2.965340 3.512621 7.526613 7.825655 1.996111 7.488235 8.378823 8.424358 0.964934 0.000000 5.179214 5.012369 4.313905 5.395659 6.511636 3.005359 7.251394 6.856020 4.675467 0.964898 7.958036 8.800645 2.520536 3.032408 7.757199 1.487043 4.170754 4.043110 7.671076 7.724344 0.000000 6.001119 5.932830 5.053067 6.133588 7.321442 3.614690 8.109632 7.815097 5.200839 1.526901 8.836269 9.681389 2.954517 3.450797 8.674794 2.007065 4.559999 4.446560 8.620847 8.655529 0.964855 0.000000 2.047096 3.173028 2.563260 2.672465 0.964330 4.053284 1.963820 4.712625 4.722801 6.835575 2.952455 3.278280 4.954874 5.066762 3.663876 5.667088 5.450408 6.076093 4.845403 5.399656 6.861463 7.597725 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:-.4826,-.6841,-.0927;-.7875,.3011,.8365;.3294,-.1213,-1.1271;.2559,-1.7045,.5207;-1.7205,-1.2058,-.6528;1.9583,.1075,-.9563;-2.9384,-.5368,-.7228;-3.007,1.7197,1.3982;2.3513,-1.8524,1.1898;3.1168,3.0945,-.6005;-3.8862,-.052,-.7536;-4.5616,-.7113,-.5321;2.9321,.1284,-.7908;3.1131,-.535,-.014;-3.91,.676,-.0073;3.2054,1.0841,-.5069;3.2555,-1.5324,1.069;3.4605,-1.0616,1.8862;-3.9044,1.6893,1.0442;-4.0454,2.5571,.6466;3.641,2.4495,-.1103;4.5433,2.5781,-.4272;-1.5932,-1.7934,-1.4068; 1.2100314 0.3795953 0.3333238 -24.65611 -24.64542 -24.64437 -19.18708 -19.18524 -19.16023 -19.15887 -19.15718 -19.13424 -6.85886 -1.20843 -1.16544 -1.15949 -1.09089 -1.09052 -1.04917 -1.04785 -1.04204 -1.02009 -0.59962 -0.58739 -0.58535 -0.58350 -0.57526 -0.56001 -0.55774 -0.55702 -0.53690 -0.51036 -0.50450 -0.45818 -0.44946 -0.43210 -0.42898 -0.42269 -0.41875 -0.40931 -0.40344 -0.39830 -0.39102 -0.37553 -0.36835 -0.35852 -0.35691 -0.35034 -0.33504 -0.00860 0.00807 0.02037 0.02746 0.05264 0.06154 0.07315 0.09299 0.10357 0.11827 0.11947 0.12136 0.13397 0.13723 0.14298 0.14861 0.15131 0.15589 0.16043 0.16505 0.17296 0.18099 0.18589 0.18983 0.20008 0.20231 0.21352 0.21476 0.22099 0.22864 0.23340 0.24642 0.25028 0.25433 0.27187 0.27382 0.28157 0.28425 0.28761 0.29057 0.29639 0.31193 0.32093 0.33202 0.33888 0.34546 0.34799 0.35925 0.38352 0.38639 0.41247 0.42349 0.43199 0.45070 0.46309 0.47839 0.48773 0.48922 0.49426 0.50110 0.51100 0.51739 0.52482 0.53481 0.54990 0.57209 0.58372 0.59853 0.60154 0.61605 0.62783 0.65039 0.67235 0.75853 0.88840 0.89829 0.91329 0.91797 0.92460 0.94080 0.96014 0.96331 0.97691 0.98685 1.00022 1.00648 1.01103 1.02518 1.03917 1.05282 1.07572 1.09665 1.10252 1.15491 1.16451 1.17823 1.22101 1.23437 1.24789 1.27153 1.27849 1.28672 1.30288 1.32465 1.34351 1.34877 1.35715 1.37290 1.39442 1.39622 1.40258 1.42132 1.42615 1.43359 1.44051 1.44539 1.44707 1.46593 1.47309 1.50247 1.50601 1.56136 1.57704 1.60360 1.61277 1.62882 1.63498 1.64559 1.67602 1.68398 1.75744 1.76730 1.81281 1.82969 1.84643 1.87103 1.92372 1.94557 1.96189 1.96675 1.98120 1.99439 2.01179 2.02576 2.04480 2.05215 2.08132 2.12201 2.13432 2.22130 2.23829 2.28745 2.29943 2.34563 2.34963 2.40847 2.46440 2.53881 2.55819 2.59153 2.60363 2.61587 2.62857 2.65439 2.68089 2.71832 2.75727 2.76728 2.82235 2.82609 3.09668 3.10160 3.10659 3.13481 3.14702 3.14807 3.17782 3.18453 3.24412 3.26228 3.26749 3.28250 3.28640 3.29141 3.29627 3.30887 3.48213 3.49365 3.50767 3.63089 3.68650 3.69386 3.77004 3.78630 3.79913 3.80523 3.81296 3.82051 3.83729 3.85393 3.85558 3.86154 3.87217 3.88040 3.88493 3.90336 3.92178 3.97741 3.99886 4.09582 4.23662 4.25424 4.38746 4.64542 4.66313 4.93819 4.94229 4.96211 5.00423 5.06445 5.11467 5.26696 5.33085 5.35488 5.38430 5.52781 5.57870 5.58169 5.58840 5.68453 5.72607 5.79232 5.86337 6.27569 6.30789 6.35325 6.39574 6.42642 6.46414 6.52869 6.57645 6.63606 14.56296 49.83470 49.83904 49.86424 49.88230 49.89750 49.93000 66.82541 66.83056 66.83613 1-A. -0.4694 6.4966 -1.3225 6.6464 20.5185 -34.7972 -55.2623 14.9997 4.6579 -1.6484 43.6988 -11.6168 -32.0820 14.9997 4.6579 -1.6484 -27.4396 80.6637 11.6421 -0.9133 96.4350 -17.4485 21.7422 -8.5636 -22.4615 -42.8869 -1271.5540 -459.5424 -258.9062 383.7266 57.3438 82.9680 -21.8248 52.6088 -6.0913 -205.2029 -469.6439 -132.4770 -72.0392 -69.0380 9.9863 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; 0.000000 1.413155 0.000000 1.439875 2.308869 0.000000 1.419646 2.308888 2.307482 0.000000 1.445187 2.329855 2.381832 2.367311 0.000000 2.694190 3.080906 1.696882 2.961557 3.964320 0.000000 2.490504 2.809043 3.085805 3.699563 1.440371 4.697035 0.000000 2.946820 1.910994 3.341141 4.154045 3.273874 4.141798 2.803011 0.000000 2.883592 3.157364 3.255950 1.870541 4.146394 2.826042 5.346887 4.971570 0.000000 5.302556 4.854965 4.437054 5.892391 6.475130 3.296681 6.636108 4.789507 5.360520 0.000000 3.408439 3.448134 3.837406 4.690960 2.492519 5.372385 1.054407 2.808709 6.250094 6.874185 0.000000 4.048708 4.026850 4.677530 5.209422 2.969255 6.230605 1.647937 3.394294 6.827553 7.751995 0.970806 0.000000 3.517947 3.743078 2.671144 3.525681 4.862352 0.987196 5.638606 4.821828 2.825805 3.030455 6.307365 7.154326 0.000000 3.444653 3.626519 2.993400 3.091048 4.854170 1.605978 5.800545 5.000021 1.942807 3.733235 6.559340 7.326975 1.033530 0.000000 3.419174 3.063347 3.813369 4.764083 2.897179 5.144894 1.660897 1.936897 6.103139 6.224641 1.035535 1.630549 6.015186 6.282235 0.000000 4.024340 3.916489 3.210051 4.227400 5.373919 1.638535 5.959967 4.668224 3.468341 2.070358 6.500061 7.359384 1.028004 1.687289 6.055768 0.000000 3.665721 3.812636 3.768103 2.796302 5.007081 2.879479 6.143499 5.488129 0.974080 5.036409 7.001415 7.632020 2.539463 1.513926 6.777422 3.097690 0.000000 4.086117 3.903374 4.337184 3.320277 5.435948 3.447944 6.479486 5.470677 1.545851 5.054649 7.276137 7.863280 3.054389 2.068967 6.942474 3.335789 0.966883 0.000000 3.705873 2.821476 4.024597 4.989406 3.737308 4.934024 2.889718 0.973201 5.923165 5.325667 2.530659 3.028254 5.648841 5.908584 1.505581 5.455719 6.451520 6.442445 0.000000 4.169815 3.364273 4.164766 5.491071 4.325663 4.898973 3.469854 1.546212 6.296978 4.817346 3.043422 3.660109 5.572973 5.980474 2.068703 5.264212 6.722199 6.733689 0.966928 0.000000 5.085262 4.616964 4.357369 5.468270 6.379067 3.024194 6.718751 4.866895 4.682580 0.967339 7.073536 7.920006 2.552239 3.059875 6.443027 1.524282 4.257937 4.202272 5.538405 5.180126 0.000000 5.927124 5.511210 5.164609 6.178147 7.255706 3.685812 7.654609 5.826067 5.185537 1.537130 8.029260 8.881120 3.021117 3.463478 7.409005 2.067505 4.606977 4.521449 6.494961 6.116324 0.967414 0.000000 2.024020 3.187588 2.628743 2.605804 0.965717 4.224416 2.006835 4.174219 4.439908 6.987389 3.009914 3.444955 5.127547 5.143757 3.612997 5.766703 5.299116 5.858194 4.592799 5.107526 6.901165 7.735449 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:-.6137,-.9535,-.0692;-.6027,-.0313,1.0015;.0041,-.3235,-1.2069;.1757,-2.0812,.2782;-1.9786,-1.3322,-.3559;1.6468,.0883,-1.1002;-2.9886,-.31,-.4547;-1.573,1.615,1.0108;1.9368,-1.9038,.8832;2.6453,3.193,-.6186;-3.674,.491,-.4763;-4.4887,.2188,-.024;2.6108,.1765,-.9066;2.8009,-.5082,-.156;-3.2268,1.247,.0722;2.7941,1.1287,-.5653;2.8655,-1.6102,.88;3.0269,-1.2493,1.7624;-2.3608,2.1724,.8848;-2.0632,2.932,.3658;3.0843,2.537,-.0595;4.0292,2.7301,-.1357;-2.0443,-1.9662,-1.0815; 1.0352174 0.5167468 0.3994161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 -1.84693847e-01 2.55594794e+00 -5.20327985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005214006 -0.000786353 -0.005415888 0.002704070 -0.004784580 0.007865647 -0.005692860 -0.004358255 -0.002543878 -0.003238916 0.010742748 0.001136378 0.000882432 -0.000222928 -0.001385027 -0.000596294 0.000864023 0.000233620 -0.000153330 0.000295539 0.000610523 -0.001906828 0.002215853 0.001767623 0.004281536 -0.000689924 -0.001880513 0.001179570 -0.002975146 0.000200321 0.001861421 -0.000791047 0.001003091 0.000583971 -0.000169853 -0.001448198 -0.000361660 -0.000268708 -0.000734192 -0.000755517 -0.001448297 -0.000606884 -0.000888144 0.000403850 -0.002622351 0.000863530 0.000791781 -0.001505304 -0.001010206 0.001169436 -0.000429720 -0.000686800 0.001027980 0.002740773 0.001491182 -0.000080671 0.000891712 -0.000147783 -0.003030412 0.000672358 0.000431780 0.000297520 0.001224504 -0.003102022 0.000903935 0.000681789 -0.000953140 0.000893510 -0.000456383 0.010742748 0.002538559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017032732881 -784.017065649533 -0.000032916652 -784.017065783080 -0.000000133547 -784.017065967190 -0.000000184110 -784.017065975034 -0.000000007843 -784.017065975182 -0.000000000148 -784.017065975258 -0.000000000076 -784.017065975 7 7.814111165427e+02 -3.186540681735e+03 9.507544539386e+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) PT14456.700S Wed Jun 28 20:56:57 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 1.101289 -0.475847 -0.467759 -0.493531 -0.879328 0.400630 0.618233 0.348666 0.348293 0.341918 -0.634351 0.361005 -0.686081 0.533860 0.539652 0.569219 -0.611053 0.329020 -0.625197 0.343602 -0.640816 0.346252 0.332325 1.00000 -24.65825 -24.65562 -24.65406 -19.19627 -19.19284 -19.15703 -19.15330 -19.15104 -19.13901 -6.86897 -1.21070 -1.16786 -1.16615 -1.09769 -1.09588 -1.04376 -1.04022 -1.03666 -1.02501 -0.60011 -0.59651 -0.59040 -0.58343 -0.58003 -0.55764 -0.55593 -0.55464 -0.53859 -0.51215 -0.50727 -0.45662 -0.45121 -0.43391 -0.43194 -0.42650 -0.41549 -0.41356 -0.40632 -0.40255 -0.39739 -0.38258 -0.37499 -0.35626 -0.35254 -0.34740 -0.34053 -0.00972 0.01079 0.01879 0.03028 0.05031 0.06349 0.08567 0.09202 0.10366 0.11541 0.12273 0.12772 0.13207 0.13859 0.14323 0.14712 0.15463 0.15719 0.16264 0.16855 0.17987 0.18609 0.19101 0.19231 0.19465 0.19920 0.21252 0.21578 0.22544 0.22817 0.23234 0.24884 0.25368 0.26303 0.26646 0.26917 0.27501 0.28355 0.28566 0.29093 0.30099 0.31149 0.32394 0.33460 0.33768 0.33954 0.35620 0.36779 0.37994 0.38866 0.41887 0.43017 0.46151 0.46416 0.48068 0.48439 0.48975 0.49651 0.49932 0.50525 0.51394 0.51656 0.52436 0.53100 0.54094 0.55498 0.56924 0.60100 0.60451 0.62693 0.63630 0.65141 0.67275 0.75118 0.90487 0.91159 0.91935 0.92468 0.92971 0.94217 0.96501 0.97536 0.97946 0.99477 1.00403 1.01819 1.02442 1.03647 1.05324 1.06069 1.07702 1.08343 1.09775 1.16763 1.17265 1.18176 1.21306 1.22803 1.24038 1.26267 1.26611 1.28560 1.30104 1.32566 1.33544 1.34899 1.35311 1.37006 1.37156 1.38794 1.40818 1.41613 1.43095 1.43400 1.44418 1.44947 1.45753 1.46710 1.48372 1.48972 1.52528 1.55359 1.56587 1.57668 1.59768 1.62390 1.63102 1.65574 1.68900 1.72365 1.74559 1.76986 1.79600 1.82206 1.83485 1.86267 1.92759 1.93156 1.96084 1.96401 1.99872 2.00102 2.03212 2.04452 2.05289 2.09238 2.13244 2.16573 2.19100 2.21466 2.23310 2.26941 2.30073 2.36602 2.37996 2.39943 2.45636 2.55999 2.56111 2.58383 2.61614 2.63170 2.64105 2.68430 2.69403 2.71168 2.74276 2.75906 2.80490 2.82756 3.09465 3.10161 3.11492 3.11929 3.12870 3.15150 3.17523 3.18557 3.21717 3.25104 3.25429 3.28071 3.28356 3.29156 3.31475 3.32015 3.48084 3.48919 3.51075 3.65087 3.68010 3.69185 3.76677 3.78933 3.79676 3.80772 3.81563 3.82050 3.83304 3.84276 3.85108 3.85911 3.86078 3.87588 3.88414 3.89731 3.91211 3.95430 3.96024 4.08083 4.21028 4.21915 4.35822 4.63882 4.64881 4.94731 4.95148 4.96165 5.00611 5.08189 5.10803 5.26064 5.33286 5.34911 5.37063 5.51649 5.57937 5.59532 5.60192 5.65564 5.68099 5.74588 5.77299 6.28449 6.31765 6.36629 6.40434 6.44825 6.48952 6.57187 6.59473 6.63555 14.52712 49.82973 49.83309 49.86570 49.87990 49.89208 49.92775 66.82097 66.83323 66.83778 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 1.012119 -0.456273 -0.459316 -0.463958 -0.776757 0.386891 0.570701 0.344812 0.332201 0.343440 -0.598161 0.371590 -0.640507 0.522843 0.527350 0.566073 -0.626151 0.326449 -0.647784 0.339952 -0.653296 0.348333 0.329447 1.00000 -4.52735725e-02 3.11643263e+00 -6.54014296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1151 7.9212 -1.6623 8.0945 3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039 34.9440 -6.7074 -28.2367 17.9119 4.8984 -5.3039 -44.0088 90.3279 7.0553 27.2760 74.3037 2.0352 18.8296 -12.4258 -31.0010 -24.7867 -848.6897 -614.5218 -236.5111 322.6630 6.4600 167.8716 -49.3788 44.0046 -19.6191 -271.2601 -352.7382 -176.4196 -50.7529 -13.4694 15.5799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.017066 2.923E-9 1.289E-5 19.5137448,-7.9125042,-11.6012406,-2.4139298,-21.9377708,0.58917 C01 [X(B1F3H13O6)] -0.8155184 -2.9117239 0.9993651 -0.000025826 -0.000007665 0.000011766 -0.000000371 0.000006560 -0.000015042 -0.000003506 -0.000005848 0.000002977 -0.000014161 0.000013950 -0.000005286 0.000022137 0.000005440 -0.000012498 -0.000010586 -0.000002298 0.000010255 -0.000007241 0.000010872 -0.000016295 0.000009253 0.000003797 -0.000005410 -0.000008731 -0.000001069 0.000005447 0.000017407 -0.000011921 0.000019013 -0.000001682 0.000007631 -0.000019282 -0.000000706 0.000014728 -0.000022420 0.000005658 -0.000012675 0.000022981 -0.000008749 -0.000009343 0.000006953 0.000010135 0.000011870 -0.000024172 0.000001166 -0.000007905 0.000009699 -0.000009302 -0.000011188 0.000007141 -0.000000928 -0.000004632 0.000010955 0.000012894 0.000013086 -0.000006337 0.000016361 0.000006322 -0.000010444 0.000014138 -0.000014329 0.000021818 0.000014679 -0.000014547 0.000023579 -0.000032038 0.000009164 -0.000015399 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; Gaussian 16 GINC-CIBELES2-095 LAMSABHI Optimization basicity/ CONF79 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; Optimization basicity/ CONF79 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/CONF79/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 1.4132 1.4399 1.4196 1.4452 1.6969 1.4404 0.9657 0.9872 1.0544 0.9732 0.9741 0.9673 0.9708 1.0355 1.0335 1.028 1.5139 1.5056 1.5243 0.9669 0.9669 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0455 109.1853 109.1908 107.5953 111.2933 111.445 118.1581 119.3311 112.6623 111.5112 108.8502 105.2521 108.6779 105.2408 108.7806 109.8621 100.4253 105.5814 111.0974 100.5724 105.6818 111.7268 110.3847 105.2131 110.1356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 8 1 1 2 9 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.3456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0655 171.5474 169.4429 180.5917 179.3748 180.1464 176.2492 180.7364 179.5931 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 64.5853 -53.1838 -175.545 46.5044 -179.8335 -72.6841 60.9779 167.2056 -59.1324 21.255 -94.1679 -137.5861 -22.1511 88.1684 -156.3966 2.3703 112.4071 116.9246 -133.0386 0.4291 -109.828 116.1181 5.861 -46.2437 -161.9287 -161.1157 83.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00105 0.00173 0.00199 0.00237 0.00389 0.00874 0.01041 0.01176 0.01275 0.01428 0.01513 0.01784 0.01971 0.02230 0.02337 0.02469 0.02547 0.02723 0.02931 0.03133 0.03331 0.03596 0.03752 0.03941 0.04184 0.04495 0.04811 0.04912 0.05376 0.06002 0.07446 0.07545 0.07698 0.07991 0.08346 0.08685 0.08803 0.09400 0.10007 0.10394 0.13806 0.17099 0.18673 0.24678 0.25561 0.29099 0.30955 0.34362 0.34615 0.35832 0.38763 0.43992 0.48252 0.48847 0.50754 0.51894 0.52126 0.52127 0.52128 0.52378 0.65784 0.80333 Angle between quadratic step and forces= 73.11 degrees. 1 2 3 0.00077030 0.00000126 0.00000000 0.00000032 0.00000006 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 2.67048 2.72097 2.68274 2.73101 3.20664 2.72191 1.82494 1.86553 1.99254 1.83908 1.84074 1.82801 1.83456 1.95688 1.95309 1.94265 2.86090 2.84514 2.88048 1.82714 1.82723 1.82815 1.88575 1.90564 1.90574 1.87789 1.94243 1.94508 2.06225 2.08272 1.96633 1.94624 1.89979 1.83700 1.89679 1.83680 1.89858 1.91746 1.75275 1.84274 1.93901 1.75532 1.84450 1.95000 1.92658 1.83632 1.92223 2.93818 3.05547 2.99407 2.95734 3.15192 3.13068 3.14415 3.07613 3.15445 3.13449 1.12723 -0.92823 -3.06384 0.81166 -3.13869 -1.26858 1.06427 2.91829 -1.03205 0.37097 -1.64354 -2.40133 -0.38661 1.53883 -2.72963 0.04137 1.96187 2.04072 -2.32196 0.00749 -1.91686 2.02664 0.10229 -0.80710 -2.82619 -2.81200 1.45210 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00003 0.00016 0.00003 -0.00020 0.00003 -0.00001 0.00011 -0.00002 -0.00000 -0.00000 0.00000 -0.00012 -0.00000 -0.00005 -0.00006 0.00050 0.00019 0.00001 0.00000 0.00000 0.00004 0.00005 0.00002 0.00004 -0.00004 -0.00010 0.00003 -0.00039 -0.00031 -0.00024 0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00008 -0.00001 -0.00001 0.00009 0.00018 -0.00003 -0.00014 0.00006 0.00000 0.00002 0.00045 0.00002 -0.00014 0.00008 -0.00009 0.00031 -0.00004 0.00006 0.00003 -0.00004 0.00152 0.00142 0.00154 0.00099 -0.00019 0.00096 -0.00022 0.00101 -0.00018 -0.00136 -0.00152 -0.00015 -0.00020 0.00108 0.00102 -0.00017 -0.00014 -0.00017 -0.00013 0.00052 0.00055 0.00056 0.00059 -0.00002 -0.00010 -0.00006 -0.00014 -0.00010 -0.00001 0.00003 0.00016 0.00003 -0.00020 0.00003 -0.00001 0.00011 -0.00002 -0.00000 -0.00000 0.00000 -0.00012 -0.00000 -0.00005 -0.00006 0.00050 0.00019 0.00001 0.00000 0.00000 0.00004 0.00005 0.00002 0.00004 -0.00004 -0.00010 0.00003 -0.00039 -0.00031 -0.00024 0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00008 -0.00001 -0.00001 0.00009 0.00018 -0.00003 -0.00014 0.00006 0.00000 0.00002 0.00045 0.00002 -0.00014 0.00008 -0.00009 0.00031 -0.00004 0.00006 0.00003 -0.00004 0.00152 0.00142 0.00154 0.00099 -0.00019 0.00096 -0.00022 0.00101 -0.00018 -0.00136 -0.00152 -0.00015 -0.00020 0.00108 0.00102 -0.00017 -0.00014 -0.00017 -0.00013 0.00052 0.00055 0.00056 0.00059 -0.00002 -0.00010 -0.00006 -0.00014 2.67037 2.72096 2.68278 2.73117 3.20667 2.72170 1.82497 1.86552 1.99265 1.83906 1.84074 1.82800 1.83456 1.95675 1.95308 1.94260 2.86085 2.84564 2.88066 1.82715 1.82723 1.82815 1.88579 1.90569 1.90576 1.87793 1.94239 1.94498 2.06228 2.08233 1.96602 1.94600 1.89982 1.83698 1.89673 1.83682 1.89860 1.91753 1.75274 1.84273 1.93910 1.75550 1.84447 1.94986 1.92663 1.83632 1.92225 2.93864 3.05549 2.99393 2.95741 3.15183 3.13099 3.14411 3.07619 3.15447 3.13445 1.12875 -0.92681 -3.06229 0.81265 -3.13888 -1.26762 1.06404 2.91929 -1.03223 0.36961 -1.64506 -2.40148 -0.38681 1.53990 -2.72861 0.04120 1.96173 2.04055 -2.32210 0.00801 -1.91631 2.02720 0.10288 -0.80712 -2.82628 -2.81206 1.45196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002569 0.000770 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.330867e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 670.3668435876 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) -0.0205319323 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413155 0.000000 1.439875 2.308869 0.000000 1.419646 2.308888 2.307482 0.000000 1.445187 2.329855 2.381832 2.367311 0.000000 2.694190 3.080906 1.696882 2.961557 3.964320 0.000000 2.490504 2.809043 3.085805 3.699563 1.440371 4.697035 0.000000 2.946820 1.910994 3.341141 4.154045 3.273874 4.141798 2.803011 0.000000 2.883592 3.157364 3.255950 1.870541 4.146394 2.826042 5.346887 4.971570 0.000000 5.302556 4.854965 4.437054 5.892391 6.475130 3.296681 6.636108 4.789507 5.360520 0.000000 3.408439 3.448134 3.837406 4.690960 2.492519 5.372385 1.054407 2.808709 6.250094 6.874185 0.000000 4.048708 4.026850 4.677530 5.209422 2.969255 6.230605 1.647937 3.394294 6.827553 7.751995 0.970806 0.000000 3.517947 3.743078 2.671144 3.525681 4.862352 0.987196 5.638606 4.821828 2.825805 3.030455 6.307365 7.154326 0.000000 3.444653 3.626519 2.993400 3.091048 4.854170 1.605978 5.800545 5.000021 1.942807 3.733235 6.559340 7.326975 1.033530 0.000000 3.419174 3.063347 3.813369 4.764083 2.897179 5.144894 1.660897 1.936897 6.103139 6.224641 1.035535 1.630549 6.015186 6.282235 0.000000 4.024340 3.916489 3.210051 4.227400 5.373919 1.638535 5.959967 4.668224 3.468341 2.070358 6.500061 7.359384 1.028004 1.687289 6.055768 0.000000 3.665721 3.812636 3.768103 2.796302 5.007081 2.879479 6.143499 5.488129 0.974080 5.036409 7.001415 7.632020 2.539463 1.513926 6.777422 3.097690 0.000000 4.086117 3.903374 4.337184 3.320277 5.435948 3.447944 6.479486 5.470677 1.545851 5.054649 7.276137 7.863280 3.054389 2.068967 6.942474 3.335789 0.966883 0.000000 3.705873 2.821476 4.024597 4.989406 3.737308 4.934024 2.889718 0.973201 5.923165 5.325667 2.530659 3.028254 5.648841 5.908584 1.505581 5.455719 6.451520 6.442445 0.000000 4.169815 3.364273 4.164766 5.491071 4.325663 4.898973 3.469854 1.546212 6.296978 4.817346 3.043422 3.660109 5.572973 5.980474 2.068703 5.264212 6.722199 6.733689 0.966928 0.000000 5.085262 4.616964 4.357369 5.468270 6.379067 3.024194 6.718751 4.866895 4.682580 0.967339 7.073536 7.920006 2.552239 3.059875 6.443027 1.524282 4.257937 4.202272 5.538405 5.180126 0.000000 5.927124 5.511210 5.164609 6.178147 7.255706 3.685812 7.654609 5.826067 5.185537 1.537130 8.029260 8.881120 3.021117 3.463478 7.409005 2.067505 4.606977 4.521449 6.494961 6.116324 0.967414 0.000000 2.024020 3.187588 2.628743 2.605804 0.965717 4.224416 2.006835 4.174219 4.439908 6.987389 3.009914 3.444955 5.127547 5.143757 3.612997 5.766703 5.299116 5.858194 4.592799 5.107526 6.901165 7.735449 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:-.6137,-.9535,-.0692;-.6027,-.0313,1.0015;.0041,-.3235,-1.2069;.1757,-2.0812,.2782;-1.9786,-1.3322,-.3559;1.6468,.0883,-1.1002;-2.9886,-.31,-.4547;-1.573,1.615,1.0108;1.9368,-1.9038,.8832;2.6453,3.193,-.6186;-3.674,.491,-.4763;-4.4887,.2188,-.024;2.6108,.1765,-.9066;2.8009,-.5082,-.156;-3.2268,1.247,.0722;2.7941,1.1287,-.5653;2.8655,-1.6102,.88;3.0269,-1.2493,1.7624;-2.3608,2.1724,.8848;-2.0632,2.932,.3658;3.0843,2.537,-.0595;4.0292,2.7301,-.1357;-2.0443,-1.9662,-1.0815; 1.0352174 0.5167468 0.3994161 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= 2.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017065975249 -784.017065975 1 7.814111199604e+02 -3.186540679335e+03 9.507544481210e+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= 2.93D+01 9.33D-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= 1.76D+00 1.33D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.69D-02 1.99D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.78D-05 8.46D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.70D-08 2.89D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.20D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.67D-14 3.06D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.75D-17 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.947 0.488 82.636 2.852 0.676 72.343 75.948 0.402 77.955 2.786 0.479 69.819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3395.500S Wed Jun 28 21:04:05 2023 -24.65825 -24.65562 -24.65406 -19.19627 -19.19284 -19.15703 -19.15330 -19.15104 -19.13901 -6.86897 -1.21070 -1.16786 -1.16615 -1.09769 -1.09588 -1.04376 -1.04022 -1.03666 -1.02501 -0.60011 -0.59651 -0.59040 -0.58343 -0.58003 -0.55764 -0.55593 -0.55464 -0.53859 -0.51215 -0.50727 -0.45662 -0.45121 -0.43391 -0.43194 -0.42650 -0.41549 -0.41356 -0.40632 -0.40255 -0.39739 -0.38258 -0.37499 -0.35626 -0.35254 -0.34740 -0.34053 -0.00972 0.01079 0.01879 0.03028 0.05031 0.06349 0.08567 0.09202 0.10366 0.11541 0.12273 0.12772 0.13207 0.13859 0.14323 0.14712 0.15463 0.15719 0.16264 0.16855 0.17987 0.18609 0.19101 0.19231 0.19465 0.19920 0.21252 0.21578 0.22544 0.22817 0.23234 0.24884 0.25368 0.26303 0.26646 0.26917 0.27501 0.28355 0.28566 0.29093 0.30099 0.31149 0.32394 0.33460 0.33768 0.33954 0.35620 0.36779 0.37994 0.38866 0.41887 0.43017 0.46151 0.46416 0.48068 0.48439 0.48975 0.49651 0.49932 0.50525 0.51394 0.51656 0.52436 0.53100 0.54094 0.55498 0.56924 0.60100 0.60451 0.62693 0.63630 0.65141 0.67275 0.75118 0.90487 0.91159 0.91935 0.92468 0.92971 0.94217 0.96501 0.97536 0.97946 0.99477 1.00403 1.01819 1.02442 1.03647 1.05324 1.06069 1.07702 1.08343 1.09775 1.16763 1.17265 1.18176 1.21306 1.22803 1.24038 1.26267 1.26611 1.28560 1.30104 1.32566 1.33544 1.34899 1.35311 1.37006 1.37156 1.38794 1.40818 1.41613 1.43095 1.43400 1.44418 1.44947 1.45753 1.46710 1.48372 1.48972 1.52528 1.55359 1.56587 1.57668 1.59768 1.62390 1.63102 1.65574 1.68900 1.72365 1.74559 1.76986 1.79600 1.82206 1.83485 1.86267 1.92759 1.93156 1.96084 1.96401 1.99872 2.00102 2.03212 2.04452 2.05289 2.09238 2.13244 2.16573 2.19100 2.21466 2.23310 2.26941 2.30073 2.36602 2.37996 2.39943 2.45636 2.55999 2.56111 2.58383 2.61614 2.63170 2.64105 2.68430 2.69403 2.71168 2.74276 2.75906 2.80490 2.82756 3.09465 3.10161 3.11492 3.11929 3.12870 3.15150 3.17523 3.18557 3.21717 3.25104 3.25429 3.28071 3.28356 3.29156 3.31475 3.32015 3.48084 3.48919 3.51075 3.65087 3.68010 3.69185 3.76677 3.78933 3.79676 3.80772 3.81563 3.82050 3.83304 3.84276 3.85108 3.85911 3.86078 3.87588 3.88414 3.89731 3.91211 3.95430 3.96024 4.08083 4.21028 4.21915 4.35822 4.63882 4.64881 4.94731 4.95148 4.96165 5.00611 5.08189 5.10803 5.26064 5.33286 5.34911 5.37063 5.51649 5.57937 5.59532 5.60192 5.65564 5.68099 5.74588 5.77299 6.28449 6.31765 6.36629 6.40434 6.44825 6.48952 6.57187 6.59473 6.63555 14.52712 49.82973 49.83309 49.86570 49.87990 49.89208 49.92775 66.82097 66.83323 66.83778 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 1.012119 -0.456273 -0.459316 -0.463958 -0.776757 0.386891 0.570701 0.344812 0.332201 0.343440 -0.598162 0.371590 -0.640507 0.522843 0.527350 0.566073 -0.626150 0.326449 -0.647784 0.339952 -0.653296 0.348333 0.329447 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.012119 -0.456273 -0.459316 -0.463958 -0.447310 0.871480 0.835301 0.032500 0.036980 0.038477 1.00000 -4.52733180e-02 3.11643244e+00 -6.54013748e-01 7.99466638e+01 4.88110841e-01 8.26356786e+01 2.85156858e+00 6.75986723e-01 7.23430708e+01 -3.9898 -0.0011 -0.0006 0.0001 12.0180 20.8499 27.0380 30.4407 34.7404 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 -784.017066 2.249E-9 1.289E-5 0.1718553 0.1904242 -783.8266418 -783.8256976 -783.8933653 19.5137481,-7.9125065,-11.6012416,-2.4139306,-21.9377687,0.5891664 C01 [X(B1F3H13O6)] -0.8155184 -2.9117234 0.9993655 2.5049935 -0.1227504 -0.1391215 -0.0408152 2.2757762 0.0421589 -0.0430039 0.0070837 2.2427397 -0.6473867 0.08956 -0.1061588 0.0996717 -0.7497452 0.219068 -0.1596051 0.2382658 -1.2170135 -1.3869879 -0.2260437 -0.0061834 -0.2744443 -0.7539395 -0.1137675 -0.0493994 -0.1131246 -0.6860593 -0.785026 0.2927871 0.0888407 0.2949286 -1.3296155 -0.0453263 0.0966566 -0.0433542 -0.632944 -1.3776847 0.3381504 0.3193806 0.3296389 -1.264797 -0.0123129 0.3148489 -0.0418588 -0.9588793 0.9053781 -0.0887118 -0.2329579 -0.1440452 0.3964418 0.0903568 -0.2844861 0.0847333 0.5731382 0.7450554 -0.6385777 0.1585996 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; 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/ CONF79 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 46 670.3668435876 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) -0.0205319323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413155 0.000000 1.439875 2.308869 0.000000 1.419646 2.308888 2.307482 0.000000 1.445187 2.329855 2.381832 2.367311 0.000000 2.694190 3.080906 1.696882 2.961557 3.964320 0.000000 2.490504 2.809043 3.085805 3.699563 1.440371 4.697035 0.000000 2.946820 1.910994 3.341141 4.154045 3.273874 4.141798 2.803011 0.000000 2.883592 3.157364 3.255950 1.870541 4.146394 2.826042 5.346887 4.971570 0.000000 5.302556 4.854965 4.437054 5.892391 6.475130 3.296681 6.636108 4.789507 5.360520 0.000000 3.408439 3.448134 3.837406 4.690960 2.492519 5.372385 1.054407 2.808709 6.250094 6.874185 0.000000 4.048708 4.026850 4.677530 5.209422 2.969255 6.230605 1.647937 3.394294 6.827553 7.751995 0.970806 0.000000 3.517947 3.743078 2.671144 3.525681 4.862352 0.987196 5.638606 4.821828 2.825805 3.030455 6.307365 7.154326 0.000000 3.444653 3.626519 2.993400 3.091048 4.854170 1.605978 5.800545 5.000021 1.942807 3.733235 6.559340 7.326975 1.033530 0.000000 3.419174 3.063347 3.813369 4.764083 2.897179 5.144894 1.660897 1.936897 6.103139 6.224641 1.035535 1.630549 6.015186 6.282235 0.000000 4.024340 3.916489 3.210051 4.227400 5.373919 1.638535 5.959967 4.668224 3.468341 2.070358 6.500061 7.359384 1.028004 1.687289 6.055768 0.000000 3.665721 3.812636 3.768103 2.796302 5.007081 2.879479 6.143499 5.488129 0.974080 5.036409 7.001415 7.632020 2.539463 1.513926 6.777422 3.097690 0.000000 4.086117 3.903374 4.337184 3.320277 5.435948 3.447944 6.479486 5.470677 1.545851 5.054649 7.276137 7.863280 3.054389 2.068967 6.942474 3.335789 0.966883 0.000000 3.705873 2.821476 4.024597 4.989406 3.737308 4.934024 2.889718 0.973201 5.923165 5.325667 2.530659 3.028254 5.648841 5.908584 1.505581 5.455719 6.451520 6.442445 0.000000 4.169815 3.364273 4.164766 5.491071 4.325663 4.898973 3.469854 1.546212 6.296978 4.817346 3.043422 3.660109 5.572973 5.980474 2.068703 5.264212 6.722199 6.733689 0.966928 0.000000 5.085262 4.616964 4.357369 5.468270 6.379067 3.024194 6.718751 4.866895 4.682580 0.967339 7.073536 7.920006 2.552239 3.059875 6.443027 1.524282 4.257937 4.202272 5.538405 5.180126 0.000000 5.927124 5.511210 5.164609 6.178147 7.255706 3.685812 7.654609 5.826067 5.185537 1.537130 8.029260 8.881120 3.021117 3.463478 7.409005 2.067505 4.606977 4.521449 6.494961 6.116324 0.967414 0.000000 2.024020 3.187588 2.628743 2.605804 0.965717 4.224416 2.006835 4.174219 4.439908 6.987389 3.009914 3.444955 5.127547 5.143757 3.612997 5.766703 5.299116 5.858194 4.592799 5.107526 6.901165 7.735449 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:-.6137,-.9535,-.0692;-.6027,-.0313,1.0015;.0041,-.3235,-1.2069;.1757,-2.0812,.2782;-1.9786,-1.3322,-.3559;1.6468,.0883,-1.1002;-2.9886,-.31,-.4547;-1.573,1.615,1.0108;1.9368,-1.9038,.8832;2.6453,3.193,-.6186;-3.674,.491,-.4763;-4.4887,.2188,-.024;2.6108,.1765,-.9066;2.8009,-.5082,-.156;-3.2268,1.247,.0722;2.7941,1.1287,-.5653;2.8655,-1.6102,.88;3.0269,-1.2493,1.7624;-2.3608,2.1724,.8848;-2.0632,2.932,.3658;3.0843,2.537,-.0595;4.0292,2.7301,-.1357;-2.0443,-1.9662,-1.0815; 1.0352174 0.5167468 0.3994161 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= 2.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017065975252 -784.017065975 1 7.814111161004e+02 -3.186540678555e+03 9.507544512008e+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. PT68.200S Wed Jun 28 21:04:14 2023 -24.65825 -24.65562 -24.65406 -19.19626 -19.19284 -19.15703 -19.15330 -19.15104 -19.13901 -6.86897 -1.21070 -1.16786 -1.16615 -1.09769 -1.09588 -1.04376 -1.04022 -1.03666 -1.02501 -0.60011 -0.59651 -0.59040 -0.58343 -0.58003 -0.55764 -0.55593 -0.55464 -0.53859 -0.51215 -0.50727 -0.45662 -0.45121 -0.43391 -0.43194 -0.42650 -0.41549 -0.41356 -0.40632 -0.40255 -0.39739 -0.38258 -0.37499 -0.35626 -0.35254 -0.34740 -0.34053 -0.00972 0.01079 0.01879 0.03028 0.05031 0.06349 0.08567 0.09202 0.10366 0.11541 0.12273 0.12772 0.13207 0.13859 0.14323 0.14712 0.15463 0.15719 0.16264 0.16855 0.17987 0.18609 0.19101 0.19231 0.19465 0.19920 0.21252 0.21578 0.22544 0.22817 0.23234 0.24884 0.25368 0.26303 0.26646 0.26917 0.27501 0.28355 0.28566 0.29093 0.30099 0.31149 0.32394 0.33460 0.33768 0.33954 0.35620 0.36779 0.37994 0.38866 0.41887 0.43017 0.46151 0.46416 0.48068 0.48439 0.48975 0.49651 0.49932 0.50525 0.51394 0.51656 0.52436 0.53100 0.54094 0.55498 0.56924 0.60100 0.60451 0.62693 0.63630 0.65141 0.67275 0.75118 0.90487 0.91159 0.91935 0.92468 0.92971 0.94217 0.96501 0.97536 0.97946 0.99477 1.00403 1.01819 1.02442 1.03647 1.05324 1.06069 1.07702 1.08343 1.09775 1.16763 1.17265 1.18176 1.21306 1.22803 1.24038 1.26267 1.26611 1.28560 1.30104 1.32566 1.33544 1.34899 1.35311 1.37006 1.37156 1.38794 1.40818 1.41613 1.43095 1.43400 1.44418 1.44947 1.45753 1.46710 1.48372 1.48972 1.52528 1.55359 1.56587 1.57668 1.59768 1.62390 1.63102 1.65574 1.68900 1.72365 1.74559 1.76986 1.79600 1.82206 1.83485 1.86267 1.92759 1.93156 1.96084 1.96401 1.99872 2.00102 2.03212 2.04452 2.05289 2.09238 2.13244 2.16573 2.19100 2.21466 2.23310 2.26941 2.30073 2.36602 2.37996 2.39943 2.45636 2.55999 2.56111 2.58383 2.61614 2.63170 2.64105 2.68430 2.69403 2.71168 2.74276 2.75906 2.80490 2.82756 3.09465 3.10161 3.11492 3.11929 3.12870 3.15150 3.17523 3.18557 3.21717 3.25104 3.25429 3.28071 3.28356 3.29156 3.31475 3.32015 3.48084 3.48919 3.51075 3.65087 3.68010 3.69185 3.76677 3.78933 3.79676 3.80772 3.81563 3.82050 3.83304 3.84276 3.85108 3.85911 3.86078 3.87588 3.88414 3.89731 3.91211 3.95430 3.96024 4.08083 4.21028 4.21915 4.35822 4.63882 4.64881 4.94731 4.95148 4.96165 5.00611 5.08189 5.10803 5.26064 5.33286 5.34911 5.37063 5.51649 5.57937 5.59532 5.60192 5.65564 5.68099 5.74588 5.77299 6.28449 6.31765 6.36629 6.40434 6.44825 6.48952 6.57187 6.59473 6.63555 14.52712 49.82973 49.83309 49.86570 49.87990 49.89208 49.92775 66.82097 66.83323 66.83778 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 1.012119 -0.456273 -0.459316 -0.463957 -0.776757 0.386891 0.570701 0.344812 0.332201 0.343440 -0.598161 0.371590 -0.640507 0.522843 0.527350 0.566073 -0.626151 0.326450 -0.647784 0.339952 -0.653296 0.348333 0.329447 1.00000 -0.1151 7.9212 -1.6623 8.0945 3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039 34.9440 -6.7074 -28.2367 17.9119 4.8984 -5.3039 -44.0088 90.3279 7.0553 27.2760 74.3037 2.0352 18.8296 -12.4258 -31.0010 -24.7867 -848.6898 -614.5218 -236.5111 322.6630 6.4601 167.8716 -49.3788 44.0046 -19.6191 -271.2601 -352.7382 -176.4196 -50.7530 -13.4694 15.5799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-095 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF79 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017066 RMSD=3.290e-09 Dipole=-0.8155186,-2.9117241,0.9993647 Quadrupole=19.5137434,-7.9125041,-11.6012393,-2.4139282,-21.9377729,0.5891719 PG=C01 [X(B1F3H13O6)] 0 0.7079543009 0.6982879168 -0.7317501956 0 0.9603680292 0.3425605108 0.6124049208 0 -0.4270996928 -0.0608734385 -1.1884420842 0 0.3576402256 2.0726819888 -0.7927157067 0 1.8818325104 0.4164849984 -1.5262078503 0 -1.9288134456 0.2217575027 -0.4506189123 0 2.5503981837 -0.8500429693 -1.3725951065 0 1.5196468372 -1.3955820252 1.176288871 0 -1.0022700442 2.7921684137 0.271196322 0 -3.2113254037 -1.8591089486 1.7614535501 0 3.0024389838 -1.7824520686 -1.1775385247 0 3.9661470911 -1.6664615311 -1.1609090028 0 -2.7276150448 0.5690627143 0.0139797346 0 -2.4618661607 1.5119820506 0.3433204254 0 2.6837600955 -2.0464272151 -0.2282790561 0 -2.9322125591 -0.0371509988 0.8186139438 0 -1.8887415843 2.8755169097 0.6662319188 0 -1.741259895 2.9748757973 1.6166206813 0 2.0665656059 -2.1995779037 1.1364147865 0 1.445445698 -2.9399864173 1.1673077576 0 -3.251462469 -0.926388465 2.0147628623 0 -4.1630873827 -0.7808883729 2.3040017178 0 1.764474181 0.6443243463 -2.4572964795 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; 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/ CONF79 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 46 670.3668435876 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) -0.0205319323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413155 0.000000 1.439875 2.308869 0.000000 1.419646 2.308888 2.307482 0.000000 1.445187 2.329855 2.381832 2.367311 0.000000 2.694190 3.080906 1.696882 2.961557 3.964320 0.000000 2.490504 2.809043 3.085805 3.699563 1.440371 4.697035 0.000000 2.946820 1.910994 3.341141 4.154045 3.273874 4.141798 2.803011 0.000000 2.883592 3.157364 3.255950 1.870541 4.146394 2.826042 5.346887 4.971570 0.000000 5.302556 4.854965 4.437054 5.892391 6.475130 3.296681 6.636108 4.789507 5.360520 0.000000 3.408439 3.448134 3.837406 4.690960 2.492519 5.372385 1.054407 2.808709 6.250094 6.874185 0.000000 4.048708 4.026850 4.677530 5.209422 2.969255 6.230605 1.647937 3.394294 6.827553 7.751995 0.970806 0.000000 3.517947 3.743078 2.671144 3.525681 4.862352 0.987196 5.638606 4.821828 2.825805 3.030455 6.307365 7.154326 0.000000 3.444653 3.626519 2.993400 3.091048 4.854170 1.605978 5.800545 5.000021 1.942807 3.733235 6.559340 7.326975 1.033530 0.000000 3.419174 3.063347 3.813369 4.764083 2.897179 5.144894 1.660897 1.936897 6.103139 6.224641 1.035535 1.630549 6.015186 6.282235 0.000000 4.024340 3.916489 3.210051 4.227400 5.373919 1.638535 5.959967 4.668224 3.468341 2.070358 6.500061 7.359384 1.028004 1.687289 6.055768 0.000000 3.665721 3.812636 3.768103 2.796302 5.007081 2.879479 6.143499 5.488129 0.974080 5.036409 7.001415 7.632020 2.539463 1.513926 6.777422 3.097690 0.000000 4.086117 3.903374 4.337184 3.320277 5.435948 3.447944 6.479486 5.470677 1.545851 5.054649 7.276137 7.863280 3.054389 2.068967 6.942474 3.335789 0.966883 0.000000 3.705873 2.821476 4.024597 4.989406 3.737308 4.934024 2.889718 0.973201 5.923165 5.325667 2.530659 3.028254 5.648841 5.908584 1.505581 5.455719 6.451520 6.442445 0.000000 4.169815 3.364273 4.164766 5.491071 4.325663 4.898973 3.469854 1.546212 6.296978 4.817346 3.043422 3.660109 5.572973 5.980474 2.068703 5.264212 6.722199 6.733689 0.966928 0.000000 5.085262 4.616964 4.357369 5.468270 6.379067 3.024194 6.718751 4.866895 4.682580 0.967339 7.073536 7.920006 2.552239 3.059875 6.443027 1.524282 4.257937 4.202272 5.538405 5.180126 0.000000 5.927124 5.511210 5.164609 6.178147 7.255706 3.685812 7.654609 5.826067 5.185537 1.537130 8.029260 8.881120 3.021117 3.463478 7.409005 2.067505 4.606977 4.521449 6.494961 6.116324 0.967414 0.000000 2.024020 3.187588 2.628743 2.605804 0.965717 4.224416 2.006835 4.174219 4.439908 6.987389 3.009914 3.444955 5.127547 5.143757 3.612997 5.766703 5.299116 5.858194 4.592799 5.107526 6.901165 7.735449 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:-.6137,-.9535,-.0692;-.6027,-.0313,1.0015;.0041,-.3235,-1.2069;.1757,-2.0812,.2782;-1.9786,-1.3322,-.3559;1.6468,.0883,-1.1002;-2.9886,-.31,-.4547;-1.573,1.615,1.0108;1.9368,-1.9038,.8832;2.6453,3.193,-.6186;-3.674,.491,-.4763;-4.4887,.2188,-.024;2.6108,.1765,-.9066;2.8009,-.5082,-.156;-3.2268,1.247,.0722;2.7941,1.1287,-.5653;2.8655,-1.6102,.88;3.0269,-1.2493,1.7624;-2.3608,2.1724,.8848;-2.0632,2.932,.3658;3.0843,2.537,-.0595;4.0292,2.7301,-.1357;-2.0443,-1.9662,-1.0815; 1.0352174 0.5167468 0.3994161 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= 2.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017065975252 -784.017065975 1 7.814111161004e+02 -3.186540678555e+03 9.507544512008e+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. PT955.300S Wed Jun 28 21:06:30 2023 -24.65825 -24.65562 -24.65406 -19.19626 -19.19284 -19.15703 -19.15330 -19.15104 -19.13901 -6.86897 -1.21070 -1.16786 -1.16615 -1.09769 -1.09588 -1.04376 -1.04022 -1.03666 -1.02501 -0.60011 -0.59651 -0.59040 -0.58343 -0.58003 -0.55764 -0.55593 -0.55464 -0.53859 -0.51215 -0.50727 -0.45662 -0.45121 -0.43391 -0.43194 -0.42650 -0.41549 -0.41356 -0.40632 -0.40255 -0.39739 -0.38258 -0.37499 -0.35626 -0.35254 -0.34740 -0.34053 -0.00972 0.01079 0.01879 0.03028 0.05031 0.06349 0.08567 0.09202 0.10366 0.11541 0.12273 0.12772 0.13207 0.13859 0.14323 0.14712 0.15463 0.15719 0.16264 0.16855 0.17987 0.18609 0.19101 0.19231 0.19465 0.19920 0.21252 0.21578 0.22544 0.22817 0.23234 0.24884 0.25368 0.26303 0.26646 0.26917 0.27501 0.28355 0.28566 0.29093 0.30099 0.31149 0.32394 0.33460 0.33768 0.33954 0.35620 0.36779 0.37994 0.38866 0.41887 0.43017 0.46151 0.46416 0.48068 0.48439 0.48975 0.49651 0.49932 0.50525 0.51394 0.51656 0.52436 0.53100 0.54094 0.55498 0.56924 0.60100 0.60451 0.62693 0.63630 0.65141 0.67275 0.75118 0.90487 0.91159 0.91935 0.92468 0.92971 0.94217 0.96501 0.97536 0.97946 0.99477 1.00403 1.01819 1.02442 1.03647 1.05324 1.06069 1.07702 1.08343 1.09775 1.16763 1.17265 1.18176 1.21306 1.22803 1.24038 1.26267 1.26611 1.28560 1.30104 1.32566 1.33544 1.34899 1.35311 1.37006 1.37156 1.38794 1.40818 1.41613 1.43095 1.43400 1.44418 1.44947 1.45753 1.46710 1.48372 1.48972 1.52528 1.55359 1.56587 1.57668 1.59768 1.62390 1.63102 1.65574 1.68900 1.72365 1.74559 1.76986 1.79600 1.82206 1.83485 1.86267 1.92759 1.93156 1.96084 1.96401 1.99872 2.00102 2.03212 2.04452 2.05289 2.09238 2.13244 2.16573 2.19100 2.21466 2.23310 2.26941 2.30073 2.36602 2.37996 2.39943 2.45636 2.55999 2.56111 2.58383 2.61614 2.63170 2.64105 2.68430 2.69403 2.71168 2.74276 2.75906 2.80490 2.82756 3.09465 3.10161 3.11492 3.11929 3.12870 3.15150 3.17523 3.18557 3.21717 3.25104 3.25429 3.28071 3.28356 3.29156 3.31475 3.32015 3.48084 3.48919 3.51075 3.65087 3.68010 3.69185 3.76677 3.78933 3.79676 3.80772 3.81563 3.82050 3.83304 3.84276 3.85108 3.85911 3.86078 3.87588 3.88414 3.89731 3.91211 3.95430 3.96024 4.08083 4.21028 4.21915 4.35822 4.63882 4.64881 4.94731 4.95148 4.96165 5.00611 5.08189 5.10803 5.26064 5.33286 5.34911 5.37063 5.51649 5.57937 5.59532 5.60192 5.65564 5.68099 5.74588 5.77299 6.28449 6.31765 6.36629 6.40434 6.44825 6.48952 6.57187 6.59473 6.63555 14.52712 49.82973 49.83309 49.86570 49.87990 49.89208 49.92775 66.82097 66.83323 66.83778 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 1.012119 -0.456273 -0.459316 -0.463957 -0.776757 0.386891 0.570701 0.344812 0.332201 0.343440 -0.598161 0.371590 -0.640507 0.522843 0.527350 0.566073 -0.626151 0.326450 -0.647784 0.339952 -0.653296 0.348333 0.329447 1.00000 -0.1151 7.9212 -1.6623 8.0945 3.7858 -37.8656 -59.3950 17.9119 4.8984 -5.3039 34.9440 -6.7074 -28.2367 17.9119 4.8984 -5.3039 -44.0088 90.3279 7.0553 27.2760 74.3037 2.0352 18.8296 -12.4258 -31.0010 -24.7867 -848.6898 -614.5218 -236.5111 322.6630 6.4601 167.8716 -49.3788 44.0046 -19.6191 -271.2601 -352.7382 -176.4196 -50.7530 -13.4694 15.5799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-095 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF79 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017066 RMSD=3.290e-09 Dipole=-0.8155186,-2.9117241,0.9993647 Quadrupole=19.5137434,-7.9125041,-11.6012393,-2.4139282,-21.9377729,0.5891719 PG=C01 [X(B1F3H13O6)] 0 0.7079543009 0.6982879168 -0.7317501956 0 0.9603680292 0.3425605108 0.6124049208 0 -0.4270996928 -0.0608734385 -1.1884420842 0 0.3576402256 2.0726819888 -0.7927157067 0 1.8818325104 0.4164849984 -1.5262078503 0 -1.9288134456 0.2217575027 -0.4506189123 0 2.5503981837 -0.8500429693 -1.3725951065 0 1.5196468372 -1.3955820252 1.176288871 0 -1.0022700442 2.7921684137 0.271196322 0 -3.2113254037 -1.8591089486 1.7614535501 0 3.0024389838 -1.7824520686 -1.1775385247 0 3.9661470911 -1.6664615311 -1.1609090028 0 -2.7276150448 0.5690627143 0.0139797346 0 -2.4618661607 1.5119820506 0.3433204254 0 2.6837600955 -2.0464272151 -0.2282790561 0 -2.9322125591 -0.0371509988 0.8186139438 0 -1.8887415843 2.8755169097 0.6662319188 0 -1.741259895 2.9748757973 1.6166206813 0 2.0665656059 -2.1995779037 1.1364147865 0 1.445445698 -2.9399864173 1.1673077576 0 -3.251462469 -0.926388465 2.0147628623 0 -4.1630873827 -0.7808883729 2.3040017178 0 1.764474181 0.6443243463 -2.4572964795 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:.708,.6983,-.7318;.9604,.3426,.6124;-.4271,-.0609,-1.1884;.3576,2.0727,-.7927;1.8818,.4165,-1.5262;-1.9288,.2218,-.4506;2.5504,-.85,-1.3726;1.5196,-1.3956,1.1763;-1.0023,2.7922,.2712;-3.2113,-1.8591,1.7615;3.0024,-1.7825,-1.1775;3.9661,-1.6665,-1.1609;-2.7276,.5691,.014;-2.4619,1.512,.3433;2.6838,-2.0464,-.2283;-2.9322,-.0372,.8186;-1.8887,2.8755,.6662;-1.7413,2.9749,1.6166;2.0666,-2.1996,1.1364;1.4454,-2.94,1.1673;-3.2515,-.9264,2.0148;-4.1631,-.7809,2.304;1.7645,.6443,-2.4573; 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/ CONF79 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 46 670.3668435876 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) -0.0205319323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413155 0.000000 1.439875 2.308869 0.000000 1.419646 2.308888 2.307482 0.000000 1.445187 2.329855 2.381832 2.367311 0.000000 2.694190 3.080906 1.696882 2.961557 3.964320 0.000000 2.490504 2.809043 3.085805 3.699563 1.440371 4.697035 0.000000 2.946820 1.910994 3.341141 4.154045 3.273874 4.141798 2.803011 0.000000 2.883592 3.157364 3.255950 1.870541 4.146394 2.826042 5.346887 4.971570 0.000000 5.302556 4.854965 4.437054 5.892391 6.475130 3.296681 6.636108 4.789507 5.360520 0.000000 3.408439 3.448134 3.837406 4.690960 2.492519 5.372385 1.054407 2.808709 6.250094 6.874185 0.000000 4.048708 4.026850 4.677530 5.209422 2.969255 6.230605 1.647937 3.394294 6.827553 7.751995 0.970806 0.000000 3.517947 3.743078 2.671144 3.525681 4.862352 0.987196 5.638606 4.821828 2.825805 3.030455 6.307365 7.154326 0.000000 3.444653 3.626519 2.993400 3.091048 4.854170 1.605978 5.800545 5.000021 1.942807 3.733235 6.559340 7.326975 1.033530 0.000000 3.419174 3.063347 3.813369 4.764083 2.897179 5.144894 1.660897 1.936897 6.103139 6.224641 1.035535 1.630549 6.015186 6.282235 0.000000 4.024340 3.916489 3.210051 4.227400 5.373919 1.638535 5.959967 4.668224 3.468341 2.070358 6.500061 7.359384 1.028004 1.687289 6.055768 0.000000 3.665721 3.812636 3.768103 2.796302 5.007081 2.879479 6.143499 5.488129 0.974080 5.036409 7.001415 7.632020 2.539463 1.513926 6.777422 3.097690 0.000000 4.086117 3.903374 4.337184 3.320277 5.435948 3.447944 6.479486 5.470677 1.545851 5.054649 7.276137 7.863280 3.054389 2.068967 6.942474 3.335789 0.966883 0.000000 3.705873 2.821476 4.024597 4.989406 3.737308 4.934024 2.889718 0.973201 5.923165 5.325667 2.530659 3.028254 5.648841 5.908584 1.505581 5.455719 6.451520 6.442445 0.000000 4.169815 3.364273 4.164766 5.491071 4.325663 4.898973 3.469854 1.546212 6.296978 4.817346 3.043422 3.660109 5.572973 5.980474 2.068703 5.264212 6.722199 6.733689 0.966928 0.000000 5.085262 4.616964 4.357369 5.468270 6.379067 3.024194 6.718751 4.866895 4.682580 0.967339 7.073536 7.920006 2.552239 3.059875 6.443027 1.524282 4.257937 4.202272 5.538405 5.180126 0.000000 5.927124 5.511210 5.164609 6.178147 7.255706 3.685812 7.654609 5.826067 5.185537 1.537130 8.029260 8.881120 3.021117 3.463478 7.409005 2.067505 4.606977 4.521449 6.494961 6.116324 0.967414 0.000000 2.024020 3.187588 2.628743 2.605804 0.965717 4.224416 2.006835 4.174219 4.439908 6.987389 3.009914 3.444955 5.127547 5.143757 3.612997 5.766703 5.299116 5.858194 4.592799 5.107526 6.901165 7.735449 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:-.6137,-.9535,-.0692;-.6027,-.0313,1.0015;.0041,-.3235,-1.2069;.1757,-2.0812,.2782;-1.9786,-1.3322,-.3559;1.6468,.0883,-1.1002;-2.9886,-.31,-.4547;-1.573,1.615,1.0108;1.9368,-1.9038,.8832;2.6453,3.193,-.6186;-3.674,.491,-.4763;-4.4887,.2188,-.024;2.6108,.1765,-.9066;2.8009,-.5082,-.156;-3.2268,1.247,.0722;2.7941,1.1287,-.5653;2.8655,-1.6102,.88;3.0269,-1.2493,1.7624;-2.3608,2.1724,.8848;-2.0632,2.932,.3658;3.0843,2.537,-.0595;4.0292,2.7301,-.1357;-2.0443,-1.9662,-1.0815; 1.0352174 0.5167468 0.3994161 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= 6.60D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021988225359 -784.055570490188 -0.033582264829 -784.055719432622 -0.000148942434 -784.055868099467 -0.000148666845 -784.055875722503 -0.000007623036 -784.055876524470 -0.000000801967 -784.055876545645 -0.000000021176 -784.055876553662 -0.000000008017 -784.055876553742 -0.000000000080 -784.055876554 9 7.812973027937e+02 -3.186746132764e+03 9.510349081380e+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. PT1192S Wed Jun 28 21:09:00 2023 -24.65641 -24.65366 -24.65219 -19.19572 -19.19219 -19.15671 -19.15301 -19.15074 -19.13734 -6.85884 -1.20698 -1.16492 -1.16320 -1.09654 -1.09472 -1.04266 -1.03897 -1.03544 -1.02248 -0.59791 -0.59510 -0.58874 -0.58209 -0.57808 -0.55619 -0.55466 -0.55312 -0.53564 -0.50923 -0.50433 -0.45573 -0.45068 -0.43344 -0.43111 -0.42533 -0.41502 -0.41337 -0.40648 -0.40187 -0.39658 -0.38184 -0.37393 -0.35652 -0.35269 -0.34754 -0.34003 -0.01055 0.01035 0.01804 0.02936 0.04936 0.06162 0.08328 0.08980 0.10154 0.11118 0.11879 0.12322 0.12951 0.13557 0.14200 0.14384 0.15271 0.15531 0.15902 0.16654 0.17500 0.18361 0.18581 0.18986 0.19056 0.19470 0.20654 0.21093 0.21890 0.22317 0.22660 0.23966 0.24445 0.25198 0.26183 0.26381 0.26557 0.27438 0.27815 0.28596 0.29391 0.29601 0.31295 0.31732 0.32698 0.33040 0.34826 0.35362 0.37142 0.37682 0.39100 0.39518 0.41348 0.41475 0.42650 0.44966 0.45945 0.46707 0.47357 0.48256 0.48327 0.49099 0.49969 0.50488 0.51286 0.52144 0.52701 0.53755 0.54291 0.55980 0.56721 0.58140 0.59451 0.60437 0.61298 0.62187 0.63617 0.64286 0.65007 0.66628 0.67815 0.70143 0.70305 0.71097 0.72414 0.73242 0.75183 0.77956 0.78116 0.80166 0.80609 0.81920 0.82047 0.82884 0.83885 0.84600 0.84868 0.86954 0.88154 0.88876 0.90580 0.92095 0.92774 0.94795 0.95302 0.95778 0.97330 0.98490 0.99267 1.00021 1.00477 1.00695 1.02121 1.02630 1.03669 1.04252 1.05405 1.07490 1.08227 1.09940 1.10878 1.12068 1.12370 1.13144 1.14030 1.14738 1.15769 1.16194 1.18843 1.19409 1.20383 1.21602 1.22253 1.22832 1.23583 1.24813 1.25621 1.26860 1.27417 1.27962 1.29785 1.30286 1.30830 1.32079 1.33673 1.34539 1.36748 1.36998 1.37482 1.38384 1.39557 1.42912 1.42999 1.43266 1.45821 1.46886 1.47356 1.48275 1.49258 1.50126 1.50744 1.52239 1.53143 1.54951 1.55606 1.56963 1.59311 1.59555 1.60041 1.61662 1.63359 1.64131 1.65020 1.66573 1.67314 1.68149 1.69698 1.71498 1.72888 1.73697 1.75567 1.78592 1.79631 1.80820 1.83633 1.89725 1.90684 1.91843 1.96127 1.96950 1.98947 2.02950 2.04232 2.08202 2.16479 2.19728 2.21437 2.23228 2.24175 2.27917 2.29094 2.34361 2.35628 2.45671 2.51990 2.53194 2.58668 2.66342 2.67937 2.68423 2.70104 2.73033 2.74249 2.75898 2.76607 2.78192 2.78501 2.79965 2.85215 2.89199 2.91180 2.95464 2.97758 3.00831 3.02614 3.10037 3.13247 3.14667 3.15685 3.16378 3.18441 3.20529 3.24081 3.25234 3.27701 3.28959 3.30356 3.30854 3.33091 3.34352 3.35874 3.36464 3.39306 3.40618 3.42586 3.43643 3.44420 3.46428 3.48067 3.49837 3.51984 3.52442 3.55440 3.56388 3.59200 3.65953 3.70192 3.70911 3.72342 3.78051 3.88386 3.91463 3.92711 3.97176 3.98832 4.00926 4.01756 4.02243 4.05067 4.05748 4.10129 4.12188 4.12883 4.14163 4.15288 4.21747 4.22847 4.27403 4.29566 4.32493 4.34525 4.37258 4.43132 4.52893 4.54335 4.59156 4.59395 4.62297 4.65198 4.66098 4.67125 4.69056 4.71702 4.73666 4.74325 4.74896 4.77403 4.78328 4.78731 4.81617 4.84439 4.86513 4.87895 4.89115 4.91511 4.92374 4.94450 4.95206 4.97960 4.98865 5.00725 5.03585 5.06503 5.06951 5.07713 5.08875 5.09506 5.10747 5.12647 5.14796 5.15552 5.17237 5.17708 5.19027 5.21312 5.22171 5.24958 5.26403 5.27507 5.28466 5.29457 5.30066 5.35215 5.38722 5.39097 5.39884 5.41823 5.42633 5.44428 5.45359 5.46857 5.49693 5.50280 5.56809 5.57477 5.58808 5.60237 5.61453 5.62160 5.62374 5.65009 5.68605 5.70883 5.71485 5.73899 5.74103 5.76054 5.82895 5.85327 5.89296 5.93714 5.94389 6.14557 6.39498 6.44099 6.46326 6.52825 6.54925 6.57176 6.64251 6.64813 6.65294 6.65950 6.67930 6.69479 6.70191 6.70685 6.73533 6.74883 6.77855 6.78813 6.81980 6.86191 6.87730 6.92886 6.94828 6.96616 6.96642 6.98919 7.00266 7.00882 7.03666 7.06190 7.08372 7.10217 7.13713 7.14975 7.20743 7.31159 7.34904 7.37802 7.44332 7.45776 7.66417 8.04444 8.05658 14.35292 14.36566 14.37660 14.38240 14.38492 14.38570 14.38848 14.39318 14.39707 14.40773 14.41186 14.41576 14.43891 14.44048 14.45903 14.47092 14.49053 14.54178 14.64369 14.66002 14.66722 14.67785 14.81345 14.82185 14.90553 14.92647 14.96703 15.04318 15.04505 15.04790 16.02094 19.33582 19.33788 19.35222 19.35772 19.38998 19.39915 19.40956 19.42355 19.45274 19.53488 19.53990 19.55786 19.56573 19.62456 19.64171 49.94422 49.95717 49.98841 50.02780 50.03286 50.16300 66.97441 67.05559 67.05915 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 1.331774 -0.491108 -0.503946 -0.492756 -1.050827 0.421050 0.728532 0.403194 0.388901 0.315030 -0.724197 0.323295 -0.775200 0.642605 0.651031 0.675437 -0.696229 0.290709 -0.716747 0.303412 -0.650251 0.317667 0.308622 1.00000 -0.1076 7.8339 -1.6524 8.0070 4.6222 -37.6048 -58.8563 17.0639 4.8115 -4.9755 35.2351 -6.9918 -28.2433 17.0639 4.8115 -4.9755 -43.3015 88.7088 6.6950 26.5568 73.2654 2.0360 18.0908 -11.8550 -30.0601 -24.2407 -834.2973 -615.0831 -234.9989 308.1962 7.4577 160.7771 -47.2730 42.7263 -18.3491 -268.9245 -348.5518 -175.7555 -48.0520 -13.4592 14.4777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-095 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF79 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558766 RMSD=7.447e-09 Dipole=-0.8100685,-2.8800475,0.9862834 Quadrupole=19.4745315,-7.834835,-11.6396965,-3.0411409,-21.6074235,0.5812045 PG=C01 [X(B1F3H13O6)] 0 0.7079543009 0.6982879168 -0.7317501956 0 0.9603680292 0.3425605108 0.6124049208 0 -0.4270996928 -0.0608734385 -1.1884420842 0 0.3576402256 2.0726819888 -0.7927157067 0 1.8818325104 0.4164849984 -1.5262078503 0 -1.9288134456 0.2217575027 -0.4506189123 0 2.5503981837 -0.8500429693 -1.3725951065 0 1.5196468372 -1.3955820252 1.176288871 0 -1.0022700442 2.7921684137 0.271196322 0 -3.2113254037 -1.8591089486 1.7614535501 0 3.0024389838 -1.7824520686 -1.1775385247 0 3.9661470911 -1.6664615311 -1.1609090028 0 -2.7276150448 0.5690627143 0.0139797346 0 -2.4618661607 1.5119820506 0.3433204254 0 2.6837600955 -2.0464272151 -0.2282790561 0 -2.9322125591 -0.0371509988 0.8186139438 0 -1.8887415843 2.8755169097 0.6662319188 0 -1.741259895 2.9748757973 1.6166206813 0 2.0665656059 -2.1995779037 1.1364147865 0 1.445445698 -2.9399864173 1.1673077576 0 -3.251462469 -0.926388465 2.0147628623 0 -4.1630873827 -0.7808883729 2.3040017178 0 1.764474181 0.6443243463 -2.4572964795