Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF57 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0974,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.8179,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4474;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0319,-1.1214,-1.342; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141332/Gau-11135.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141332/" 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/ CONF57 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 5 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 1.395 1.3953 1.3969 1.4924 1.6357 1.495 0.9675 1.0054 1.0336 0.9662 0.9655 0.965 0.9698 1.0581 1.0319 1.0328 1.5022 1.4192 1.4959 0.965 0.9658 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2648 109.5922 109.9182 109.7246 106.6691 110.6357 110.7053 115.3981 111.9619 108.2469 104.1185 105.682 107.9394 107.3409 108.3726 105.7097 106.3785 107.4087 103.7803 104.4508 107.4967 106.2836 104.8673 109.2019 108.6746 104.5702 105.6321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 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 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.7161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2353 175.8686 177.1531 177.2722 185.1323 178.8363 179.5445 179.3 180.5036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 53.489 176.8565 -62.2068 -66.0525 57.3149 178.2517 174.6583 -61.9743 58.9625 -79.2776 37.1108 45.8669 162.2553 157.2248 -86.3868 45.096 -66.9215 -81.5627 166.4198 164.9283 52.9108 -8.3115 103.8392 107.523 -140.3262 -6.1605 -115.8653 106.1863 -3.5185 143.1038 31.6039 30.9252 -80.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 676.5230723549 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= 1.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 64 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00233 0.00435 0.00635 0.00692 0.00853 0.01200 0.01929 0.02307 0.03056 0.03077 0.03399 0.03861 0.03996 0.04441 0.04529 0.05276 0.05386 0.05491 0.05882 0.06455 0.06973 0.07399 0.07752 0.08057 0.08429 0.08859 0.09539 0.10618 0.11218 0.11385 0.11418 0.12724 0.13229 0.14144 0.15530 0.15845 0.16098 0.17043 0.23142 0.26505 0.26944 0.34357 0.35774 0.37588 0.40778 0.41694 0.43177 0.44256 0.45142 0.47119 0.48128 0.53622 0.53897 0.54324 0.54511 0.54685 0.55101 0.56617 0.59934 0.71975 1.08301 1.44522 -3.20386846e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68219 2.66244 2.68259 2.78142 3.03556 3.05202 1.82622 1.91506 1.91209 1.83930 1.83279 1.82705 1.89284 1.94975 1.89180 1.94825 3.18571 2.88729 2.89777 1.82754 1.82702 1.83977 1.90506 1.90079 1.93428 1.90402 1.88498 1.93430 1.94639 1.94702 1.97040 1.59339 1.98540 1.99062 1.80494 1.80368 1.89263 1.80533 1.80201 1.89149 1.79126 1.86182 2.13159 1.78928 1.84254 1.94955 1.94773 1.83927 1.78280 2.88013 3.00783 2.82101 2.95098 2.96235 3.26322 3.40969 3.00806 3.08677 3.25842 1.21337 2.96706 -1.04747 -0.87259 0.88111 -3.13343 -2.95729 -1.20359 1.06506 -1.31863 0.59784 0.64489 2.56135 2.70367 -1.66305 1.31362 -0.60304 -0.65149 -2.56815 -2.71502 1.65150 -0.15675 1.77717 1.70766 -2.64160 -1.31578 2.85008 0.50895 -1.60836 2.18548 0.24821 0.31660 -1.62067 0.00002 -0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00002 -0.00001 0.00004 -0.00008 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00008 -0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00008 0.00009 0.00008 -0.00005 -0.00050 0.00010 -0.00002 0.00013 -0.00004 0.00002 -0.00000 -0.00000 -0.00002 0.00017 -0.00008 -0.00011 0.00051 -0.00068 0.00020 -0.00000 0.00002 0.00000 0.00003 -0.00002 0.00014 0.00001 -0.00014 -0.00002 -0.00006 0.00007 0.00039 0.00018 -0.00028 -0.00036 0.00000 0.00024 0.00003 0.00019 0.00015 0.00017 -0.00039 -0.00002 -0.00011 -0.00024 -0.00004 0.00017 0.00009 0.00006 0.00003 0.00019 -0.00026 -0.00055 0.00023 -0.00008 0.00008 -0.00018 0.00027 0.00041 -0.00011 -0.00000 0.00021 0.00011 -0.00003 0.00018 0.00008 0.00005 0.00026 0.00017 -0.00021 -0.00013 -0.00019 -0.00011 -0.00049 -0.00041 0.00079 0.00052 0.00065 0.00038 0.00104 0.00076 -0.00053 -0.00058 -0.00038 -0.00043 -0.00070 -0.00014 -0.00056 0.00000 -0.00035 -0.00043 -0.00066 -0.00074 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00006 0.00012 -0.00002 -0.00003 0.00040 -0.00053 0.00038 -0.00000 -0.00001 0.00002 -0.00001 0.00008 -0.00006 -0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00008 0.00031 -0.00001 -0.00019 -0.00006 -0.00013 -0.00004 -0.00009 -0.00005 -0.00005 0.00001 -0.00000 0.00001 -0.00025 0.00006 0.00021 0.00003 -0.00007 -0.00014 -0.00040 0.00020 0.00016 -0.00014 -0.00026 -0.00021 0.00028 0.00009 -0.00022 0.00022 0.00000 0.00039 0.00004 0.00003 0.00042 0.00007 0.00004 0.00043 0.00008 0.00020 0.00010 0.00033 0.00023 0.00043 0.00034 -0.00008 0.00003 -0.00013 -0.00001 -0.00005 0.00006 0.00018 0.00014 0.00002 -0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00011 0.00007 0.00010 0.00028 -0.00008 0.00009 0.00009 -0.00002 -0.00050 0.00008 -0.00001 0.00009 -0.00006 0.00003 -0.00001 0.00000 -0.00009 0.00029 -0.00010 -0.00014 0.00091 -0.00121 0.00059 -0.00001 0.00001 0.00002 0.00002 0.00006 0.00008 0.00000 -0.00011 -0.00006 -0.00000 0.00006 0.00030 0.00049 -0.00030 -0.00055 -0.00005 0.00010 -0.00001 0.00010 0.00011 0.00013 -0.00038 -0.00002 -0.00010 -0.00049 0.00002 0.00039 0.00011 -0.00001 -0.00011 -0.00021 -0.00006 -0.00039 0.00009 -0.00034 -0.00013 0.00010 0.00036 0.00019 0.00011 0.00000 0.00060 0.00016 -0.00001 0.00060 0.00015 0.00010 0.00070 0.00025 -0.00001 -0.00003 0.00014 0.00012 -0.00005 -0.00007 0.00071 0.00055 0.00053 0.00037 0.00098 0.00082 -0.00036 -0.00045 -0.00036 -0.00044 -0.00068 -0.00011 -0.00059 -0.00002 -0.00046 -0.00036 -0.00056 -0.00046 2.68211 2.66253 2.68268 2.78139 3.03506 3.05210 1.82621 1.91515 1.91203 1.83934 1.83279 1.82706 1.89276 1.95004 1.89170 1.94811 3.18662 2.88608 2.89836 1.82753 1.82704 1.83979 1.90508 1.90085 1.93436 1.90402 1.88487 1.93424 1.94639 1.94708 1.97071 1.59388 1.98510 1.99008 1.80489 1.80379 1.89262 1.80543 1.80212 1.89161 1.79088 1.86180 2.13149 1.78879 1.84256 1.94993 1.94784 1.83925 1.78269 2.87992 3.00777 2.82062 2.95107 2.96201 3.26309 3.40979 3.00842 3.08695 3.25853 1.21337 2.96767 -1.04731 -0.87260 0.88170 -3.13328 -2.95719 -1.20290 1.06531 -1.31864 0.59781 0.64503 2.56148 2.70362 -1.66313 1.31433 -0.60249 -0.65096 -2.56778 -2.71404 1.65232 -0.15711 1.77672 1.70731 -2.64204 -1.31646 2.84998 0.50836 -1.60838 2.18502 0.24785 0.31604 -1.62113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000025 0.001509 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.558331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 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 1.4194 1.4089 1.4196 1.4719 1.6064 1.6151 0.9664 1.0134 1.0118 0.9733 0.9699 0.9668 1.0017 1.0318 1.0011 1.031 1.6858 1.5279 1.5334 0.9671 0.9668 0.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1517 108.9071 110.8259 109.0921 108.0015 110.8271 111.5197 111.5563 112.8958 91.2945 113.7548 114.0543 103.4155 103.3435 108.4399 103.4378 103.2476 108.3743 102.6316 106.6744 122.1309 102.5183 105.5699 111.7008 111.5968 105.3823 102.1468 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 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 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.0195 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3358 161.6319 169.0787 169.7303 186.9685 195.3609 172.3493 176.8586 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 69.5208 170.0001 -60.0156 -49.9957 50.4836 -179.5322 -169.4402 -68.9609 61.0234 -75.5518 34.2534 36.9495 146.7547 154.909 -95.2858 75.2651 -34.5514 -37.3276 -147.1442 -155.5594 94.6241 -8.9814 101.8243 97.8419 -151.3524 -75.3889 163.2977 29.1609 -92.1525 125.2185 14.2212 18.1398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0216184380 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0973,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.818,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4475;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0318,-1.1214,-1.342; 0.000000 1.395032 0.000000 1.395310 2.289406 0.000000 1.396922 2.281321 2.283408 0.000000 1.492369 2.364698 2.317036 2.376546 0.000000 2.574635 2.855715 2.927951 3.821259 1.635685 0.000000 2.525098 3.726601 2.842742 2.961275 1.495018 2.538090 0.000000 3.487482 4.754250 3.704030 2.606860 3.675961 5.194300 3.010279 0.000000 3.367815 3.658800 2.382445 4.588890 3.601863 2.968593 4.057366 5.807934 0.000000 4.910417 3.999736 5.264102 6.144038 4.773202 3.581756 6.049682 8.287373 4.521180 0.000000 3.431164 4.707605 3.542363 3.648387 2.527758 3.438123 1.033569 2.882537 4.659712 7.003445 0.000000 3.776625 5.049235 3.530763 4.168286 2.990505 3.571431 1.620582 3.390741 4.254714 7.108777 0.969815 0.000000 3.405584 3.437384 3.559825 4.727189 2.636034 1.005393 3.445762 6.150739 2.893264 2.989785 4.260418 4.248292 0.000000 3.469368 3.536066 3.226859 4.846532 3.033043 1.624014 3.733383 6.243408 1.969676 3.200141 4.484932 4.285902 1.031891 0.000000 3.534471 4.891010 3.651611 3.354766 2.992421 4.205952 1.685142 1.927866 5.168233 7.684514 1.058079 1.645279 5.095528 5.263292 0.000000 3.628001 3.254079 3.981352 4.935077 3.063778 1.631933 4.160228 6.693923 3.417589 2.023258 5.064079 5.159411 1.032843 1.664120 5.829803 0.000000 3.967571 4.081235 3.200511 5.284176 3.964832 2.932158 4.486725 6.572315 0.965486 4.014398 5.109649 4.697734 2.532455 1.502173 5.756735 3.012797 0.000000 4.299620 4.115865 3.595485 5.618312 4.500337 3.456583 5.229082 7.176257 1.525947 3.628272 5.931378 5.583326 2.973646 2.014828 6.529837 3.144689 0.965049 0.000000 4.060474 5.396483 4.181985 3.396174 3.943548 5.356724 2.929751 0.966206 6.044914 8.669689 2.476493 2.940562 6.288775 6.402178 1.419205 6.938195 6.759047 7.458348 0.000000 4.654615 5.923056 4.980209 3.871975 4.415606 5.877939 3.424372 1.531424 6.881096 9.180001 2.943218 3.558857 6.836380 7.064856 1.961791 7.444391 7.552714 8.251572 0.965831 0.000000 4.327022 3.484599 4.878749 5.510296 4.041680 2.949823 5.346005 7.609092 4.487579 0.965014 6.315186 6.518637 2.528074 3.005142 6.988619 1.495945 4.090440 3.900924 7.975900 8.424088 0.000000 3.822879 2.774620 4.494437 4.901877 3.809922 3.071831 5.236671 7.182802 4.489668 1.527060 6.251928 6.526867 2.923770 3.322354 6.799905 1.986975 4.281277 4.046207 7.650288 8.092605 0.965371 0.000000 2.059914 2.618070 3.173652 2.609729 0.967514 2.093705 1.988241 3.942780 4.489194 4.871287 2.934077 3.591808 3.040707 3.664175 3.346505 3.270192 4.767217 5.239528 4.218150 4.494284 4.022310 3.760331 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:-.3539,.9802,.3778;.7625,1.8167,.3804;-.3399,.152,1.5007;-1.5179,1.7525,.376;-.3152,.0844,-.8153;1.1087,-.717,-.8908;-1.4214,-.9176,-.9009;-3.8075,.5126,.2493;1.3911,-1.4127,1.9812;4.4264,.617,-.6849;-2.2213,-1.5697,-.9579;-2.0413,-2.3158,-.3652;2.0161,-1.1458,-.8311;2.1221,-1.4396,.1524;-3.0733,-1.0558,-.5979;2.7047,-.3961,-1.0056;2.1911,-1.8039,1.6081;2.9126,-1.2969,2.0002;-4.1742,-.3085,-.1042;-4.7292,-.0332,-.8452;3.65,.7383,-1.2451;3.2126,1.5213,-.8877;-.3495,.5833,-1.6435; 1.1501210 0.4826557 0.4390553 -24.64389 -24.64162 -24.64134 -19.19440 -19.17981 -19.16480 -19.15774 -19.15656 -19.14344 -6.85529 -1.20302 -1.15790 -1.15568 -1.09801 -1.08756 -1.05231 -1.04805 -1.04148 -1.02280 -0.59237 -0.58784 -0.58146 -0.57957 -0.57556 -0.56345 -0.55666 -0.55549 -0.53263 -0.50596 -0.50172 -0.45676 -0.44672 -0.43284 -0.42381 -0.42030 -0.41767 -0.41592 -0.41074 -0.39040 -0.38846 -0.37085 -0.36937 -0.36032 -0.35204 -0.35073 -0.34157 -0.01228 0.00750 0.02091 0.02833 0.05153 0.06395 0.08004 0.08983 0.10232 0.11001 0.12215 0.12493 0.13191 0.13740 0.14820 0.14986 0.15325 0.15886 0.16453 0.16894 0.17397 0.18245 0.18868 0.19360 0.20023 0.20835 0.22042 0.23153 0.23911 0.24112 0.24419 0.25221 0.26091 0.26478 0.26941 0.28062 0.28487 0.28699 0.29378 0.29471 0.31348 0.31913 0.32826 0.33225 0.33395 0.34528 0.35195 0.35966 0.38527 0.40167 0.40707 0.42845 0.44253 0.45746 0.46897 0.48419 0.48879 0.49775 0.50483 0.50897 0.51745 0.52521 0.53180 0.54437 0.55101 0.57436 0.58102 0.60107 0.61670 0.63360 0.64838 0.66388 0.68653 0.75676 0.88802 0.90395 0.91360 0.93280 0.94310 0.95902 0.96517 0.96825 0.98604 0.99564 1.00221 1.00649 1.01502 1.04171 1.05081 1.05311 1.07844 1.09271 1.13721 1.15799 1.17169 1.18933 1.22254 1.23119 1.26796 1.27150 1.30075 1.30780 1.31244 1.33751 1.34432 1.35689 1.36751 1.37404 1.38828 1.40361 1.40796 1.41921 1.42777 1.44979 1.46277 1.46989 1.49312 1.50177 1.51781 1.53758 1.56047 1.56918 1.57910 1.60223 1.61335 1.63300 1.63621 1.64727 1.66555 1.67515 1.72567 1.75855 1.78748 1.79801 1.83380 1.89935 1.92841 1.95385 1.96859 1.97372 1.98718 1.99616 2.01638 2.03420 2.04122 2.08525 2.10781 2.13571 2.20637 2.25556 2.27886 2.31809 2.33049 2.33825 2.37074 2.43544 2.53358 2.56029 2.58580 2.59731 2.60775 2.62574 2.64033 2.67473 2.74122 2.78613 2.80635 2.82154 2.84274 2.87551 3.08867 3.11352 3.11733 3.12911 3.13927 3.16756 3.18211 3.18636 3.19936 3.25597 3.27422 3.28319 3.28696 3.29751 3.29829 3.30694 3.46492 3.48103 3.49367 3.62125 3.66988 3.68200 3.77946 3.79713 3.80320 3.80566 3.82734 3.83723 3.83994 3.85157 3.86196 3.86666 3.87138 3.88969 3.90334 3.91485 3.93111 3.97561 3.98144 4.10882 4.25600 4.27163 4.39068 4.65641 4.65918 4.93750 4.94636 4.95971 5.04922 5.14436 5.18540 5.27791 5.33579 5.34470 5.39322 5.52906 5.57749 5.58048 5.58881 5.66636 5.71802 5.76715 5.81121 6.30999 6.31988 6.33967 6.38853 6.41467 6.44985 6.45861 6.59584 6.60482 14.57332 49.83809 49.85146 49.87636 49.88278 49.90876 49.97482 66.83004 66.84224 66.85006 1-A. 0.6483 -4.3831 -3.2028 5.4671 2.5871 -61.0775 -56.0230 7.6102 17.2201 -5.6704 40.7583 -22.9064 -17.8519 7.6102 17.2201 -5.6704 8.5170 -16.8346 10.3413 -14.5947 18.6336 -10.2512 -2.9886 2.1619 -7.1126 -2.7699 -813.3531 -602.0374 -372.3293 -13.1222 280.7774 99.7269 4.4221 74.0757 -18.4674 -388.8664 -367.9131 -179.7943 -4.8997 -11.5844 -19.2948 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2125;2.5989,-1.169,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; 0.000000 1.419353 0.000000 1.408902 2.304707 0.000000 1.419565 2.309870 2.304027 0.000000 1.471862 2.380422 2.330904 2.380612 0.000000 2.545843 3.031309 2.772500 3.804655 1.606352 0.000000 2.553742 3.813842 2.782750 3.031592 1.615060 2.303477 0.000000 2.780784 4.056644 2.889822 1.951404 3.235955 4.519372 2.803264 0.000000 3.385701 4.287805 2.215243 4.280409 3.487557 3.079623 3.081885 4.041242 0.000000 3.943036 3.373742 3.531816 5.251195 4.341414 3.493379 5.330725 6.383814 3.958889 0.000000 3.321425 4.657722 3.214745 3.644849 2.599167 3.060653 1.011834 2.850019 2.967200 5.915178 0.000000 3.456175 4.713421 2.979084 4.037151 2.879162 2.888672 1.580317 3.343624 2.113938 5.392109 1.001650 0.000000 3.318775 3.648819 3.210391 4.653599 2.594093 1.013408 3.064046 5.287394 2.972810 3.087112 3.626090 3.198452 0.000000 3.457350 4.042977 2.977935 4.712463 2.880178 1.581364 2.898362 5.014430 2.120773 3.344154 3.204223 2.549807 1.001095 0.000000 3.272750 4.687543 3.122287 3.229901 2.946507 3.745936 1.603189 1.981527 3.197964 6.273717 1.031763 1.649736 4.374368 3.930035 0.000000 3.271077 3.235081 3.119216 4.685680 2.941138 1.602731 3.751500 5.586627 3.208091 2.092267 4.375669 3.926219 1.030970 1.647960 4.985281 0.000000 3.790994 4.738448 2.871340 4.732944 3.500238 2.854338 2.857642 4.414872 0.969872 4.332275 2.647725 1.681928 2.649271 1.685804 3.153459 3.157434 0.000000 4.732132 5.645816 3.716262 5.637876 4.460018 3.716275 3.715243 5.163830 1.553761 4.854337 3.340036 2.339060 3.347949 2.347635 3.816177 3.827734 0.967090 0.000000 3.499038 4.855026 3.372339 2.881113 3.716826 4.825392 2.847508 0.973316 3.981157 6.865397 2.547549 3.034553 5.516191 5.104613 1.527886 5.938077 4.247948 4.878113 0.000000 4.200956 5.524675 4.267489 3.388699 4.298545 5.512604 3.383352 1.545073 4.900937 7.749317 3.061660 3.717532 6.263590 5.902086 2.088442 6.739799 5.086538 5.693398 0.966819 0.000000 3.517025 2.885111 3.425196 4.874466 3.709780 2.841250 4.849450 6.127995 4.064990 0.966835 5.547050 5.142677 2.550322 3.065938 5.974797 1.533434 4.311705 4.955337 6.647492 7.475268 0.000000 2.779027 1.952189 2.893839 4.057129 3.226830 2.796913 4.525880 5.476014 4.059756 1.543358 5.290644 5.015376 2.848163 3.345655 5.589478 1.981793 4.425379 5.181661 6.094437 6.892306 0.973562 0.000000 2.051117 2.627945 3.191695 2.634974 0.966394 2.182875 2.194241 3.673367 4.448799 4.925991 3.197713 3.655751 3.186327 3.652820 3.531268 3.517102 4.407890 5.355237 4.214940 4.630747 4.177484 3.651057 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:-.0017,1.2181,-.0187;1.1479,2.0501,.0078;.0136,.3726,1.1082;-1.1618,2.0348,.0292;-.0071,.3713,-1.2226;1.1451,-.7463,-1.1621;-1.1583,-.759,-1.1479;-2.734,.9475,.4216;.0186,-1.8076,1.5004;3.5236,.0198,1.2792;-1.8118,-1.4526,-.8078;-1.2629,-1.9962,-.1702;1.8141,-1.4358,-.8396;1.2868,-1.9856,-.1901;-2.4883,-.8956,-.2632;2.4967,-.8731,-.3101;.0191,-2.4825,.8039;.0208,-3.3409,1.2493;-3.2957,.1561,.4961;-4.1171,.3767,.0364;3.3499,.2174,.3488;2.7415,.9774,.3554;-.0103,.8832,-2.0423; 1.0729912 0.7540255 0.5346191 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 2.55074404e-01 -1.72442988e+00 -1.26007753e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000259683 0.003289279 -0.008254194 -0.009187841 -0.003670508 0.001940276 0.001101943 0.009021093 0.005591705 0.007508233 -0.006390135 -0.000499592 -0.000294740 -0.000353944 -0.001581318 0.000718601 -0.000523838 0.000569565 -0.001257654 -0.000841459 0.001160726 -0.001935392 -0.001563604 0.002969000 0.003927476 -0.002217252 0.001302192 -0.002436336 0.001279825 0.000818777 0.001176849 0.001808680 -0.000512003 0.000051916 0.000834494 -0.000077388 -0.000108463 0.000483429 -0.000645205 -0.000445667 -0.001482843 -0.002535396 -0.001937410 0.001249728 -0.000776062 0.002142560 0.002133253 -0.000486073 -0.000081747 0.002272631 0.000024298 -0.002533546 0.000397459 0.001684140 0.001494967 -0.000082587 0.000463837 0.001872843 -0.001091152 -0.001930889 -0.001170944 -0.000701877 -0.000920587 0.001326853 -0.002895495 0.000901314 -0.000192183 -0.000955176 0.000792877 0.009187841 0.002734278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.024882804554 -784.024884358827 -0.000001554273 -784.024884351934 0.000000006893 -784.024884381385 -0.000000029452 -784.024884381675 -0.000000000290 -784.024884381710 -0.000000000035 -784.024884382 6 7.814021363568e+02 -3.281751600700e+03 9.970973272370e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27394.300S Wed Jun 28 13:55:10 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 1.002872 -0.444432 -0.467758 -0.429518 -0.880756 0.522646 0.563838 0.344751 0.331954 0.332738 -0.627401 0.365786 -0.771449 0.530016 0.557652 0.554539 -0.595802 0.325237 -0.611958 0.345238 -0.607912 0.331575 0.328144 1.00000 -24.65163 -24.65153 -24.64844 -19.19613 -19.19608 -19.16494 -19.15210 -19.15168 -19.14553 -6.86644 -1.20608 -1.16261 -1.16149 -1.10400 -1.09880 -1.04932 -1.03855 -1.03791 -1.02584 -0.59660 -0.58964 -0.58696 -0.58553 -0.57577 -0.56650 -0.55801 -0.55369 -0.53266 -0.51110 -0.50386 -0.46688 -0.44541 -0.43934 -0.43000 -0.42364 -0.42093 -0.41664 -0.41128 -0.39543 -0.39234 -0.37813 -0.37600 -0.36226 -0.35019 -0.34898 -0.34414 -0.01044 0.01576 0.02029 0.02899 0.05663 0.08023 0.08286 0.09246 0.10424 0.11941 0.12303 0.13295 0.13784 0.14599 0.14986 0.15619 0.16218 0.16837 0.17891 0.18223 0.18316 0.18965 0.19758 0.20766 0.21273 0.22307 0.23448 0.23549 0.23791 0.24119 0.24984 0.25416 0.25922 0.26455 0.26939 0.27771 0.28075 0.28660 0.29246 0.30200 0.32147 0.32323 0.32823 0.34061 0.34862 0.36313 0.36405 0.38533 0.39724 0.41160 0.43236 0.45807 0.45997 0.46696 0.48237 0.49388 0.50479 0.51012 0.51169 0.52065 0.52996 0.53802 0.54239 0.54425 0.56247 0.57815 0.58284 0.61040 0.61506 0.63386 0.63772 0.66850 0.72300 0.76153 0.91023 0.91898 0.92893 0.93729 0.94759 0.95441 0.95964 0.97486 0.99093 1.01239 1.01586 1.03054 1.04419 1.06155 1.06896 1.07897 1.08465 1.11124 1.15243 1.17962 1.19761 1.21494 1.22408 1.25115 1.26448 1.27100 1.27207 1.30350 1.32115 1.33582 1.34871 1.35634 1.36502 1.37749 1.39013 1.39649 1.41353 1.41841 1.42398 1.43729 1.46950 1.47634 1.49361 1.50603 1.51202 1.54945 1.56435 1.56921 1.58748 1.61775 1.62985 1.64761 1.68207 1.68450 1.70428 1.71891 1.74588 1.77110 1.78461 1.80057 1.89202 1.89864 1.91802 1.98267 1.99809 2.00256 2.01159 2.07550 2.08518 2.10342 2.12344 2.16178 2.17028 2.19774 2.25536 2.27256 2.30010 2.31033 2.34823 2.38588 2.40446 2.42417 2.53164 2.57161 2.60372 2.62086 2.65300 2.66928 2.70007 2.73586 2.75248 2.76354 2.80620 2.84602 2.89043 2.94653 3.07482 3.07864 3.10722 3.11865 3.12289 3.13643 3.14851 3.17170 3.19126 3.27120 3.28001 3.28508 3.28807 3.30776 3.31280 3.34945 3.44055 3.45818 3.50280 3.65421 3.67154 3.68338 3.77378 3.79656 3.81095 3.81345 3.82205 3.83100 3.83843 3.84410 3.85391 3.87160 3.88069 3.89478 3.90154 3.92131 3.95403 3.95847 3.96760 4.08983 4.22105 4.24505 4.36294 4.64446 4.65936 4.95356 4.96553 4.98356 5.07571 5.15164 5.18117 5.32498 5.35389 5.37038 5.42121 5.54970 5.58551 5.60311 5.61252 5.61983 5.64514 5.65769 5.70733 6.31811 6.33057 6.38860 6.41406 6.43175 6.46418 6.48190 6.61012 6.63213 14.54670 49.84169 49.85404 49.87952 49.88550 49.91011 49.99755 66.81573 66.85405 66.85561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972972 -0.419143 -0.461276 -0.421095 -0.807650 0.433422 0.423197 0.340821 0.318186 0.328224 -0.571332 0.457024 -0.608717 0.462205 0.508894 0.532194 -0.639713 0.399677 -0.652072 0.341611 -0.630791 0.327123 0.366239 1.00000 -5.90756740e-01 -3.70368838e+00 -1.39121988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5016 -9.4138 -0.3536 9.5394 -37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507 7.5329 -3.2883 -4.2445 -4.2102 11.6272 -11.9507 -71.1993 -82.1901 -2.5664 -1.3571 3.7696 14.3882 16.0942 -4.3522 26.7738 -0.4900 -962.2363 -638.6465 -202.2190 -75.1320 154.2761 -4.0235 -93.8629 27.3857 -44.5347 -342.1570 -241.5731 -135.9647 -10.6371 2.2020 -0.6855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0248844 8.476E-9 2.997E-5 5.9057899,-1.6657924,-4.2399976,-3.7625015,-8.1795543,8.8455795 C01 [X(B1F3H13O6)] 0.6415612 3.6880352 -0.2691681 0.000056054 -0.000041788 0.000052913 -0.000022602 0.000003871 0.000004521 -0.000025667 0.000009202 -0.000006109 0.000001221 0.000029622 0.000011222 -0.000018908 0.000053273 -0.000014467 -0.000024423 0.000018694 -0.000013301 0.000041200 -0.000006208 0.000016015 -0.000021889 0.000021451 -0.000006667 -0.000002227 0.000003845 -0.000000883 -0.000002480 -0.000009178 0.000001185 -0.000072900 0.000043016 -0.000031767 0.000040385 -0.000044931 -0.000020466 0.000006230 -0.000044769 0.000039301 -0.000015032 -0.000034100 -0.000068886 0.000031930 -0.000064675 0.000071152 0.000023382 0.000021989 -0.000040701 0.000025012 0.000006554 0.000009841 -0.000003829 0.000012862 -0.000017026 -0.000013787 0.000047060 -0.000039464 0.000002507 0.000004381 0.000025553 -0.000040893 -0.000020444 0.000016013 0.000023240 0.000007881 0.000000955 0.000013478 -0.000017606 0.000011067 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2124;2.5989,-1.1691,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF57 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2125;2.5989,-1.169,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; Optimization basicity/ CONF57 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/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 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 1.4194 1.4089 1.4196 1.4719 1.6064 1.6151 0.9664 1.0134 1.0118 0.9733 0.9699 0.9668 1.0017 1.0318 1.0011 1.031 1.6858 1.5279 1.5334 0.9671 0.9668 0.9736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 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 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1517 108.9071 110.8259 109.0921 108.0015 110.8271 111.5197 111.5563 112.8958 91.2945 113.7548 114.0543 103.4155 103.3435 108.4399 103.4378 103.2476 108.3743 102.6316 106.6744 122.1309 102.5183 105.5699 111.7008 111.5968 105.3823 102.1468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 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 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.0195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3358 161.6319 169.0787 169.7303 186.9685 195.3609 172.3493 176.8586 186.6937 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 69.5208 170.0001 -60.0156 -49.9957 50.4836 -179.5322 -169.4402 -68.9609 61.0234 -75.5518 34.2534 36.9495 146.7547 154.909 -95.2858 75.2651 -34.5514 -37.3276 -147.1442 -155.5594 94.6241 -8.9814 101.8243 97.8419 -151.3524 -75.3889 163.2977 29.1609 -92.1525 125.2185 14.2212 18.1398 -92.8576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00244 0.00301 0.00419 0.00553 0.00629 0.00768 0.00778 0.00976 0.01247 0.01446 0.01746 0.02027 0.02053 0.02156 0.02185 0.02592 0.02740 0.02961 0.03143 0.03436 0.03579 0.03891 0.04192 0.04317 0.04540 0.04800 0.05346 0.06000 0.06186 0.06333 0.07172 0.07636 0.07921 0.08709 0.08921 0.09737 0.11699 0.13439 0.15649 0.18205 0.20836 0.25948 0.27505 0.29428 0.33217 0.34184 0.34837 0.35957 0.38243 0.39511 0.40538 0.47247 0.48534 0.48863 0.50996 0.52001 0.52174 0.52247 0.52258 0.63827 0.70768 1.39896 Angle between quadratic step and forces= 61.92 degrees. 1 2 3 0.00120910 0.00000120 0.00000000 0.00000068 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68219 2.66244 2.68259 2.78142 3.03556 3.05202 1.82622 1.91506 1.91209 1.83930 1.83279 1.82705 1.89284 1.94975 1.89180 1.94825 3.18571 2.88729 2.89777 1.82754 1.82702 1.83977 1.90506 1.90079 1.93428 1.90402 1.88498 1.93430 1.94639 1.94702 1.97040 1.59339 1.98540 1.99062 1.80494 1.80368 1.89263 1.80533 1.80201 1.89149 1.79126 1.86182 2.13159 1.78928 1.84254 1.94955 1.94773 1.83927 1.78280 2.88013 3.00783 2.82101 2.95098 2.96235 3.26322 3.40969 3.00806 3.08677 3.25842 1.21337 2.96706 -1.04747 -0.87259 0.88111 -3.13343 -2.95729 -1.20359 1.06506 -1.31863 0.59784 0.64489 2.56135 2.70367 -1.66305 1.31362 -0.60304 -0.65149 -2.56815 -2.71502 1.65150 -0.15675 1.77717 1.70766 -2.64160 -1.31578 2.85008 0.50895 -1.60836 2.18548 0.24821 0.31660 -1.62067 0.00002 -0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00002 -0.00001 0.00004 -0.00008 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00008 -0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 -0.00010 0.00021 -0.00125 0.00116 0.00001 0.00016 -0.00030 0.00007 -0.00001 -0.00000 -0.00019 0.00098 -0.00030 -0.00048 0.00284 -0.00423 0.00221 -0.00000 -0.00000 0.00000 -0.00008 0.00016 -0.00014 0.00011 0.00001 -0.00006 0.00008 -0.00055 -0.00027 0.00139 0.00044 -0.00083 -0.00016 -0.00013 -0.00013 -0.00007 0.00031 0.00013 -0.00056 -0.00001 -0.00001 -0.00053 0.00028 0.00119 0.00033 -0.00011 -0.00083 -0.00067 0.00026 -0.00048 0.00066 -0.00045 -0.00013 0.00054 0.00087 0.00044 0.00037 0.00078 0.00220 0.00033 0.00095 0.00237 0.00050 0.00085 0.00226 0.00040 0.00021 -0.00004 0.00062 0.00038 0.00175 0.00150 0.00086 0.00075 0.00106 0.00095 0.00105 0.00094 0.00037 0.00093 0.00027 0.00083 -0.00123 -0.00037 -0.00100 -0.00014 -0.00055 -0.00001 -0.00051 0.00002 0.00004 -0.00008 -0.00010 0.00021 -0.00125 0.00116 0.00001 0.00016 -0.00030 0.00007 -0.00001 -0.00000 -0.00019 0.00098 -0.00030 -0.00048 0.00284 -0.00423 0.00221 -0.00000 -0.00000 0.00000 -0.00008 0.00016 -0.00014 0.00011 0.00001 -0.00006 0.00008 -0.00055 -0.00027 0.00139 0.00044 -0.00083 -0.00016 -0.00013 -0.00013 -0.00007 0.00031 0.00013 -0.00056 -0.00001 -0.00001 -0.00053 0.00028 0.00119 0.00033 -0.00011 -0.00083 -0.00067 0.00026 -0.00048 0.00066 -0.00045 -0.00013 0.00054 0.00087 0.00044 0.00037 0.00078 0.00220 0.00033 0.00095 0.00237 0.00050 0.00085 0.00226 0.00040 0.00021 -0.00004 0.00062 0.00038 0.00175 0.00150 0.00086 0.00075 0.00106 0.00095 0.00105 0.00094 0.00037 0.00093 0.00027 0.00083 -0.00123 -0.00037 -0.00100 -0.00014 -0.00055 -0.00001 -0.00051 0.00002 2.68223 2.66236 2.68249 2.78163 3.03431 3.05318 1.82623 1.91522 1.91179 1.83938 1.83278 1.82705 1.89266 1.95073 1.89150 1.94777 3.18854 2.88305 2.89998 1.82753 1.82702 1.83977 1.90497 1.90095 1.93414 1.90412 1.88500 1.93424 1.94647 1.94648 1.97013 1.59478 1.98584 1.98979 1.80478 1.80356 1.89251 1.80526 1.80232 1.89162 1.79070 1.86181 2.13157 1.78875 1.84283 1.95073 1.94806 1.83916 1.78197 2.87947 3.00809 2.82052 2.95164 2.96190 3.26309 3.41023 3.00894 3.08720 3.25879 1.21415 2.96926 -1.04714 -0.87164 0.88347 -3.13293 -2.95644 -1.20133 1.06545 -1.31842 0.59780 0.64551 2.56173 2.70542 -1.66155 1.31448 -0.60229 -0.65043 -2.56720 -2.71398 1.65244 -0.15639 1.77810 1.70793 -2.64077 -1.31701 2.84971 0.50796 -1.60850 2.18493 0.24820 0.31608 -1.62065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000025 0.005008 0.001209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.035129e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 719.2424955685 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) -0.0257261048 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.419353 0.000000 1.408902 2.304707 0.000000 1.419565 2.309870 2.304027 0.000000 1.471862 2.380422 2.330904 2.380612 0.000000 2.545843 3.031309 2.772500 3.804655 1.606352 0.000000 2.553742 3.813842 2.782750 3.031592 1.615060 2.303477 0.000000 2.780784 4.056644 2.889822 1.951404 3.235955 4.519372 2.803264 0.000000 3.385701 4.287805 2.215243 4.280409 3.487557 3.079623 3.081885 4.041242 0.000000 3.943036 3.373742 3.531816 5.251195 4.341414 3.493379 5.330725 6.383814 3.958889 0.000000 3.321425 4.657722 3.214745 3.644849 2.599167 3.060653 1.011834 2.850019 2.967200 5.915178 0.000000 3.456175 4.713421 2.979084 4.037151 2.879162 2.888672 1.580317 3.343624 2.113938 5.392109 1.001650 0.000000 3.318775 3.648819 3.210391 4.653599 2.594093 1.013408 3.064046 5.287394 2.972810 3.087112 3.626090 3.198452 0.000000 3.457350 4.042977 2.977935 4.712463 2.880178 1.581364 2.898362 5.014430 2.120773 3.344154 3.204223 2.549807 1.001095 0.000000 3.272750 4.687543 3.122287 3.229901 2.946507 3.745936 1.603189 1.981527 3.197964 6.273717 1.031763 1.649736 4.374368 3.930035 0.000000 3.271077 3.235081 3.119216 4.685680 2.941138 1.602731 3.751500 5.586627 3.208091 2.092267 4.375669 3.926219 1.030970 1.647960 4.985281 0.000000 3.790994 4.738448 2.871340 4.732944 3.500238 2.854338 2.857642 4.414872 0.969872 4.332275 2.647725 1.681928 2.649271 1.685804 3.153459 3.157434 0.000000 4.732132 5.645816 3.716262 5.637876 4.460018 3.716275 3.715243 5.163830 1.553761 4.854337 3.340036 2.339060 3.347949 2.347635 3.816177 3.827734 0.967090 0.000000 3.499038 4.855026 3.372339 2.881113 3.716826 4.825392 2.847508 0.973316 3.981157 6.865397 2.547549 3.034553 5.516191 5.104613 1.527886 5.938077 4.247948 4.878113 0.000000 4.200956 5.524675 4.267489 3.388699 4.298545 5.512604 3.383352 1.545073 4.900937 7.749317 3.061660 3.717532 6.263590 5.902086 2.088442 6.739799 5.086538 5.693398 0.966819 0.000000 3.517025 2.885111 3.425196 4.874466 3.709780 2.841250 4.849450 6.127995 4.064990 0.966835 5.547050 5.142677 2.550322 3.065938 5.974797 1.533434 4.311705 4.955337 6.647492 7.475268 0.000000 2.779027 1.952189 2.893839 4.057129 3.226830 2.796913 4.525880 5.476014 4.059756 1.543358 5.290644 5.015376 2.848163 3.345655 5.589478 1.981793 4.425379 5.181661 6.094437 6.892306 0.973562 0.000000 2.051117 2.627945 3.191695 2.634974 0.966394 2.182875 2.194241 3.673367 4.448799 4.925991 3.197713 3.655751 3.186327 3.652820 3.531268 3.517102 4.407890 5.355237 4.214940 4.630747 4.177484 3.651057 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:-.0017,1.2181,-.0187;1.1479,2.0501,.0078;.0136,.3726,1.1082;-1.1618,2.0348,.0292;-.0071,.3713,-1.2226;1.1451,-.7463,-1.1621;-1.1583,-.759,-1.1479;-2.734,.9475,.4216;.0186,-1.8076,1.5004;3.5236,.0198,1.2792;-1.8118,-1.4526,-.8078;-1.2629,-1.9962,-.1702;1.8141,-1.4358,-.8396;1.2868,-1.9856,-.1901;-2.4883,-.8956,-.2632;2.4967,-.8731,-.3101;.0191,-2.4825,.8039;.0208,-3.3409,1.2493;-3.2957,.1561,.4961;-4.1171,.3767,.0364;3.3499,.2174,.3488;2.7415,.9774,.3554;-.0103,.8832,-2.0423; 1.0729912 0.7540255 0.5346191 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884381715 -784.024884382 1 7.814021426632e+02 -3.281751605994e+03 9.970973262245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.97D+01 9.41D-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= 1.48D+00 1.53D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.19D-02 1.95D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.00D-05 7.44D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.16D-07 3.59D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.26D-10 1.28D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.15D-13 3.57D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.31D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.561 -0.161 80.676 0.716 -1.371 74.492 78.143 -0.311 77.917 1.013 -2.101 72.134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4099.500S Wed Jun 28 14:04:14 2023 -24.65163 -24.65153 -24.64844 -19.19613 -19.19608 -19.16494 -19.15210 -19.15168 -19.14553 -6.86644 -1.20608 -1.16261 -1.16149 -1.10400 -1.09880 -1.04932 -1.03855 -1.03791 -1.02584 -0.59660 -0.58964 -0.58696 -0.58553 -0.57577 -0.56650 -0.55801 -0.55369 -0.53266 -0.51110 -0.50386 -0.46688 -0.44541 -0.43934 -0.43000 -0.42364 -0.42093 -0.41664 -0.41128 -0.39543 -0.39234 -0.37813 -0.37600 -0.36226 -0.35019 -0.34898 -0.34414 -0.01044 0.01576 0.02029 0.02899 0.05663 0.08023 0.08286 0.09246 0.10424 0.11941 0.12303 0.13295 0.13784 0.14599 0.14986 0.15619 0.16218 0.16837 0.17891 0.18223 0.18316 0.18965 0.19758 0.20766 0.21273 0.22307 0.23448 0.23549 0.23791 0.24119 0.24984 0.25416 0.25922 0.26455 0.26939 0.27771 0.28075 0.28660 0.29246 0.30200 0.32147 0.32323 0.32823 0.34061 0.34862 0.36313 0.36405 0.38533 0.39724 0.41160 0.43236 0.45807 0.45997 0.46696 0.48237 0.49388 0.50479 0.51012 0.51169 0.52065 0.52996 0.53802 0.54239 0.54425 0.56247 0.57815 0.58284 0.61040 0.61506 0.63386 0.63772 0.66850 0.72300 0.76153 0.91023 0.91898 0.92893 0.93729 0.94759 0.95441 0.95964 0.97486 0.99093 1.01239 1.01586 1.03054 1.04419 1.06155 1.06896 1.07897 1.08465 1.11124 1.15243 1.17962 1.19761 1.21494 1.22408 1.25115 1.26448 1.27100 1.27207 1.30350 1.32115 1.33582 1.34871 1.35634 1.36502 1.37749 1.39013 1.39649 1.41353 1.41841 1.42398 1.43729 1.46950 1.47634 1.49361 1.50603 1.51202 1.54945 1.56435 1.56921 1.58748 1.61775 1.62985 1.64761 1.68207 1.68450 1.70428 1.71891 1.74588 1.77110 1.78461 1.80057 1.89202 1.89864 1.91802 1.98267 1.99809 2.00256 2.01159 2.07550 2.08518 2.10342 2.12344 2.16178 2.17028 2.19774 2.25536 2.27256 2.30010 2.31033 2.34823 2.38588 2.40446 2.42417 2.53164 2.57161 2.60372 2.62086 2.65300 2.66928 2.70007 2.73586 2.75248 2.76354 2.80620 2.84602 2.89043 2.94653 3.07482 3.07864 3.10722 3.11865 3.12289 3.13643 3.14851 3.17170 3.19126 3.27120 3.28001 3.28508 3.28807 3.30776 3.31280 3.34945 3.44055 3.45818 3.50280 3.65421 3.67154 3.68338 3.77378 3.79656 3.81095 3.81345 3.82205 3.83100 3.83843 3.84410 3.85391 3.87160 3.88069 3.89478 3.90154 3.92131 3.95403 3.95847 3.96760 4.08983 4.22105 4.24505 4.36294 4.64446 4.65936 4.95356 4.96553 4.98356 5.07571 5.15164 5.18117 5.32498 5.35389 5.37038 5.42121 5.54970 5.58551 5.60311 5.61252 5.61983 5.64514 5.65769 5.70733 6.31811 6.33057 6.38860 6.41406 6.43175 6.46418 6.48190 6.61012 6.63213 14.54670 49.84170 49.85404 49.87952 49.88550 49.91011 49.99755 66.81573 66.85405 66.85561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972972 -0.419143 -0.461276 -0.421095 -0.807650 0.433422 0.423197 0.340821 0.318186 0.328224 -0.571332 0.457024 -0.608717 0.462205 0.508894 0.532194 -0.639713 0.399678 -0.652072 0.341611 -0.630791 0.327123 0.366239 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.972972 -0.419143 -0.461276 -0.421095 -0.441412 0.817783 0.819104 0.078150 0.030359 0.024557 1.00000 -5.90757151e-01 -3.70368817e+00 -1.39121558e-01 8.35608746e+01 -1.60589226e-01 8.06762861e+01 7.15946532e-01 -1.37071922e+00 7.44915636e+01 -23.7135 -15.8769 -10.4566 -0.0010 -0.0009 -0.0006 43.5219 61.5016 80.7193 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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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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2124;2.5989,-1.1691,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2125;2.5989,-1.169,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; 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/ CONF57 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 46 719.2424955685 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) -0.0257261048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419353 0.000000 1.408902 2.304707 0.000000 1.419565 2.309870 2.304027 0.000000 1.471862 2.380422 2.330904 2.380612 0.000000 2.545843 3.031309 2.772500 3.804655 1.606352 0.000000 2.553742 3.813842 2.782750 3.031592 1.615060 2.303477 0.000000 2.780784 4.056644 2.889822 1.951404 3.235955 4.519372 2.803264 0.000000 3.385701 4.287805 2.215243 4.280409 3.487557 3.079623 3.081885 4.041242 0.000000 3.943036 3.373742 3.531816 5.251195 4.341414 3.493379 5.330725 6.383814 3.958889 0.000000 3.321425 4.657722 3.214745 3.644849 2.599167 3.060653 1.011834 2.850019 2.967200 5.915178 0.000000 3.456175 4.713421 2.979084 4.037151 2.879162 2.888672 1.580317 3.343624 2.113938 5.392109 1.001650 0.000000 3.318775 3.648819 3.210391 4.653599 2.594093 1.013408 3.064046 5.287394 2.972810 3.087112 3.626090 3.198452 0.000000 3.457350 4.042977 2.977935 4.712463 2.880178 1.581364 2.898362 5.014430 2.120773 3.344154 3.204223 2.549807 1.001095 0.000000 3.272750 4.687543 3.122287 3.229901 2.946507 3.745936 1.603189 1.981527 3.197964 6.273717 1.031763 1.649736 4.374368 3.930035 0.000000 3.271077 3.235081 3.119216 4.685680 2.941138 1.602731 3.751500 5.586627 3.208091 2.092267 4.375669 3.926219 1.030970 1.647960 4.985281 0.000000 3.790994 4.738448 2.871340 4.732944 3.500238 2.854338 2.857642 4.414872 0.969872 4.332275 2.647725 1.681928 2.649271 1.685804 3.153459 3.157434 0.000000 4.732132 5.645816 3.716262 5.637876 4.460018 3.716275 3.715243 5.163830 1.553761 4.854337 3.340036 2.339060 3.347949 2.347635 3.816177 3.827734 0.967090 0.000000 3.499038 4.855026 3.372339 2.881113 3.716826 4.825392 2.847508 0.973316 3.981157 6.865397 2.547549 3.034553 5.516191 5.104613 1.527886 5.938077 4.247948 4.878113 0.000000 4.200956 5.524675 4.267489 3.388699 4.298545 5.512604 3.383352 1.545073 4.900937 7.749317 3.061660 3.717532 6.263590 5.902086 2.088442 6.739799 5.086538 5.693398 0.966819 0.000000 3.517025 2.885111 3.425196 4.874466 3.709780 2.841250 4.849450 6.127995 4.064990 0.966835 5.547050 5.142677 2.550322 3.065938 5.974797 1.533434 4.311705 4.955337 6.647492 7.475268 0.000000 2.779027 1.952189 2.893839 4.057129 3.226830 2.796913 4.525880 5.476014 4.059756 1.543358 5.290644 5.015376 2.848163 3.345655 5.589478 1.981793 4.425379 5.181661 6.094437 6.892306 0.973562 0.000000 2.051117 2.627945 3.191695 2.634974 0.966394 2.182875 2.194241 3.673367 4.448799 4.925991 3.197713 3.655751 3.186327 3.652820 3.531268 3.517102 4.407890 5.355237 4.214940 4.630747 4.177484 3.651057 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:-.0017,1.2181,-.0187;1.1479,2.0501,.0078;.0136,.3726,1.1082;-1.1618,2.0348,.0292;-.0071,.3713,-1.2226;1.1451,-.7463,-1.1621;-1.1583,-.759,-1.1479;-2.734,.9475,.4216;.0186,-1.8076,1.5004;3.5236,.0198,1.2792;-1.8118,-1.4526,-.8078;-1.2629,-1.9962,-.1702;1.8141,-1.4358,-.8396;1.2868,-1.9856,-.1901;-2.4883,-.8956,-.2632;2.4967,-.8731,-.3101;.0191,-2.4825,.8039;.0208,-3.3409,1.2493;-3.2957,.1561,.4961;-4.1171,.3767,.0364;3.3499,.2174,.3488;2.7415,.9774,.3554;-.0103,.8832,-2.0423; 1.0729912 0.7540255 0.5346191 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884381709 -784.024884382 1 7.814021339385e+02 -3.281751604107e+03 9.970973330625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.800S Wed Jun 28 14:04:23 2023 -24.65163 -24.65153 -24.64844 -19.19613 -19.19608 -19.16494 -19.15210 -19.15168 -19.14553 -6.86644 -1.20608 -1.16261 -1.16149 -1.10400 -1.09880 -1.04932 -1.03855 -1.03791 -1.02584 -0.59660 -0.58964 -0.58696 -0.58553 -0.57577 -0.56650 -0.55801 -0.55369 -0.53266 -0.51110 -0.50386 -0.46688 -0.44541 -0.43934 -0.43000 -0.42364 -0.42093 -0.41664 -0.41128 -0.39543 -0.39234 -0.37813 -0.37600 -0.36226 -0.35019 -0.34897 -0.34414 -0.01044 0.01576 0.02029 0.02899 0.05663 0.08023 0.08286 0.09246 0.10424 0.11941 0.12303 0.13295 0.13784 0.14599 0.14986 0.15619 0.16218 0.16837 0.17891 0.18223 0.18316 0.18965 0.19758 0.20766 0.21273 0.22307 0.23448 0.23549 0.23791 0.24119 0.24984 0.25416 0.25922 0.26455 0.26939 0.27771 0.28075 0.28660 0.29246 0.30200 0.32147 0.32323 0.32823 0.34061 0.34862 0.36313 0.36405 0.38533 0.39724 0.41160 0.43236 0.45807 0.45997 0.46696 0.48237 0.49388 0.50479 0.51012 0.51169 0.52065 0.52996 0.53802 0.54239 0.54425 0.56247 0.57815 0.58284 0.61040 0.61506 0.63386 0.63772 0.66850 0.72300 0.76153 0.91023 0.91898 0.92893 0.93729 0.94759 0.95441 0.95964 0.97486 0.99093 1.01239 1.01586 1.03054 1.04419 1.06155 1.06896 1.07897 1.08465 1.11124 1.15243 1.17962 1.19761 1.21494 1.22408 1.25115 1.26448 1.27100 1.27207 1.30350 1.32115 1.33582 1.34871 1.35634 1.36502 1.37749 1.39013 1.39649 1.41353 1.41841 1.42398 1.43729 1.46950 1.47634 1.49361 1.50603 1.51202 1.54945 1.56435 1.56921 1.58748 1.61775 1.62985 1.64761 1.68207 1.68450 1.70428 1.71891 1.74588 1.77110 1.78461 1.80057 1.89202 1.89864 1.91802 1.98267 1.99809 2.00256 2.01159 2.07550 2.08518 2.10343 2.12344 2.16178 2.17028 2.19774 2.25536 2.27256 2.30010 2.31033 2.34823 2.38588 2.40446 2.42417 2.53164 2.57161 2.60372 2.62086 2.65300 2.66928 2.70007 2.73586 2.75248 2.76354 2.80620 2.84602 2.89043 2.94653 3.07482 3.07864 3.10722 3.11865 3.12289 3.13643 3.14851 3.17170 3.19126 3.27120 3.28001 3.28508 3.28807 3.30776 3.31280 3.34945 3.44055 3.45818 3.50280 3.65421 3.67154 3.68338 3.77378 3.79656 3.81095 3.81345 3.82205 3.83100 3.83843 3.84410 3.85391 3.87160 3.88069 3.89478 3.90154 3.92131 3.95403 3.95847 3.96760 4.08983 4.22105 4.24505 4.36294 4.64446 4.65936 4.95356 4.96553 4.98356 5.07571 5.15164 5.18117 5.32498 5.35389 5.37038 5.42121 5.54970 5.58551 5.60311 5.61252 5.61983 5.64514 5.65769 5.70733 6.31811 6.33057 6.38860 6.41406 6.43175 6.46418 6.48190 6.61012 6.63213 14.54670 49.84169 49.85404 49.87952 49.88550 49.91011 49.99755 66.81573 66.85405 66.85561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972971 -0.419143 -0.461276 -0.421095 -0.807650 0.433422 0.423197 0.340821 0.318186 0.328224 -0.571332 0.457024 -0.608717 0.462205 0.508894 0.532194 -0.639713 0.399677 -0.652072 0.341611 -0.630790 0.327123 0.366239 1.00000 -1.5016 -9.4138 -0.3536 9.5394 -37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507 7.5329 -3.2883 -4.2445 -4.2102 11.6272 -11.9507 -71.1994 -82.1901 -2.5664 -1.3571 3.7696 14.3882 16.0942 -4.3522 26.7738 -0.4900 -962.2363 -638.6465 -202.2191 -75.1321 154.2761 -4.0235 -93.8629 27.3857 -44.5347 -342.1570 -241.5731 -135.9648 -10.6371 2.2020 -0.6855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF57 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0248844 RMSD=1.984e-09 Dipole=0.6415613,3.6880352,-0.2691682 Quadrupole=5.9057904,-1.6657927,-4.2399977,-3.7625027,-8.1795535,8.8455793 PG=C01 [X(B1F3H13O6)] 0 -0.1258758808 -1.4238406055 -0.0347317075 0 -1.2864230424 -2.2403440969 -0.0028600793 0 -0.1560911166 -0.5347573531 1.0577992447 0 1.0222013032 -2.2518928691 0.072095573 0 -0.0818345981 -0.6250136397 -1.2701727524 0 -1.2206039777 0.5078889178 -1.2802469188 0 1.0818299572 0.4934550568 -1.2124498404 0 2.5988836156 -1.1690500149 0.4587518295 0 -0.1420342798 1.6590841057 1.3646568977 0 -3.6642333635 -0.133398404 1.1324530858 0 1.7362377073 1.1919749548 -0.8843829451 0 1.1798864384 1.7666545109 -0.2814566274 0 -1.8878986038 1.217483773 -1.0006229739 0 -1.3686138882 1.7859211362 -0.3607689451 0 2.3928235069 0.6486405542 -0.3028188619 0 -2.589665563 0.6842070764 -0.4657978076 0 -0.1177888019 2.306145764 0.6425940432 0 -0.1186552157 3.1813146448 1.0541054886 0 3.1688645705 -0.3821306905 0.5155374343 0 3.9977574864 -0.6304118188 0.0842220782 0 -3.4718094785 -0.3693633162 0.2148130494 0 -2.8736093308 -1.1358073891 0.2652482618 0 -0.0664312426 -1.1686062002 -2.0690385926 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2125;2.5989,-1.169,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; 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/ CONF57 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 46 719.2424955685 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) -0.0257261048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419353 0.000000 1.408902 2.304707 0.000000 1.419565 2.309870 2.304027 0.000000 1.471862 2.380422 2.330904 2.380612 0.000000 2.545843 3.031309 2.772500 3.804655 1.606352 0.000000 2.553742 3.813842 2.782750 3.031592 1.615060 2.303477 0.000000 2.780784 4.056644 2.889822 1.951404 3.235955 4.519372 2.803264 0.000000 3.385701 4.287805 2.215243 4.280409 3.487557 3.079623 3.081885 4.041242 0.000000 3.943036 3.373742 3.531816 5.251195 4.341414 3.493379 5.330725 6.383814 3.958889 0.000000 3.321425 4.657722 3.214745 3.644849 2.599167 3.060653 1.011834 2.850019 2.967200 5.915178 0.000000 3.456175 4.713421 2.979084 4.037151 2.879162 2.888672 1.580317 3.343624 2.113938 5.392109 1.001650 0.000000 3.318775 3.648819 3.210391 4.653599 2.594093 1.013408 3.064046 5.287394 2.972810 3.087112 3.626090 3.198452 0.000000 3.457350 4.042977 2.977935 4.712463 2.880178 1.581364 2.898362 5.014430 2.120773 3.344154 3.204223 2.549807 1.001095 0.000000 3.272750 4.687543 3.122287 3.229901 2.946507 3.745936 1.603189 1.981527 3.197964 6.273717 1.031763 1.649736 4.374368 3.930035 0.000000 3.271077 3.235081 3.119216 4.685680 2.941138 1.602731 3.751500 5.586627 3.208091 2.092267 4.375669 3.926219 1.030970 1.647960 4.985281 0.000000 3.790994 4.738448 2.871340 4.732944 3.500238 2.854338 2.857642 4.414872 0.969872 4.332275 2.647725 1.681928 2.649271 1.685804 3.153459 3.157434 0.000000 4.732132 5.645816 3.716262 5.637876 4.460018 3.716275 3.715243 5.163830 1.553761 4.854337 3.340036 2.339060 3.347949 2.347635 3.816177 3.827734 0.967090 0.000000 3.499038 4.855026 3.372339 2.881113 3.716826 4.825392 2.847508 0.973316 3.981157 6.865397 2.547549 3.034553 5.516191 5.104613 1.527886 5.938077 4.247948 4.878113 0.000000 4.200956 5.524675 4.267489 3.388699 4.298545 5.512604 3.383352 1.545073 4.900937 7.749317 3.061660 3.717532 6.263590 5.902086 2.088442 6.739799 5.086538 5.693398 0.966819 0.000000 3.517025 2.885111 3.425196 4.874466 3.709780 2.841250 4.849450 6.127995 4.064990 0.966835 5.547050 5.142677 2.550322 3.065938 5.974797 1.533434 4.311705 4.955337 6.647492 7.475268 0.000000 2.779027 1.952189 2.893839 4.057129 3.226830 2.796913 4.525880 5.476014 4.059756 1.543358 5.290644 5.015376 2.848163 3.345655 5.589478 1.981793 4.425379 5.181661 6.094437 6.892306 0.973562 0.000000 2.051117 2.627945 3.191695 2.634974 0.966394 2.182875 2.194241 3.673367 4.448799 4.925991 3.197713 3.655751 3.186327 3.652820 3.531268 3.517102 4.407890 5.355237 4.214940 4.630747 4.177484 3.651057 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:-.0017,1.2181,-.0187;1.1479,2.0501,.0078;.0136,.3726,1.1082;-1.1618,2.0348,.0292;-.0071,.3713,-1.2226;1.1451,-.7463,-1.1621;-1.1583,-.759,-1.1479;-2.734,.9475,.4216;.0186,-1.8076,1.5004;3.5236,.0198,1.2792;-1.8118,-1.4526,-.8078;-1.2629,-1.9962,-.1702;1.8141,-1.4358,-.8396;1.2868,-1.9856,-.1901;-2.4883,-.8956,-.2632;2.4967,-.8731,-.3101;.0191,-2.4825,.8039;.0208,-3.3409,1.2493;-3.2957,.1561,.4961;-4.1171,.3767,.0364;3.3499,.2174,.3488;2.7415,.9774,.3554;-.0103,.8832,-2.0423; 1.0729912 0.7540255 0.5346191 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.34D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.024884381709 -784.024884382 1 7.814021339385e+02 -3.281751604107e+03 9.970973330625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1006.700S Wed Jun 28 14:06:47 2023 -24.65163 -24.65153 -24.64844 -19.19613 -19.19608 -19.16494 -19.15210 -19.15168 -19.14553 -6.86644 -1.20608 -1.16261 -1.16149 -1.10400 -1.09880 -1.04932 -1.03855 -1.03791 -1.02584 -0.59660 -0.58964 -0.58696 -0.58553 -0.57577 -0.56650 -0.55801 -0.55369 -0.53266 -0.51110 -0.50386 -0.46688 -0.44541 -0.43934 -0.43000 -0.42364 -0.42093 -0.41664 -0.41128 -0.39543 -0.39234 -0.37813 -0.37600 -0.36226 -0.35019 -0.34897 -0.34414 -0.01044 0.01576 0.02029 0.02899 0.05663 0.08023 0.08286 0.09246 0.10424 0.11941 0.12303 0.13295 0.13784 0.14599 0.14986 0.15619 0.16218 0.16837 0.17891 0.18223 0.18316 0.18965 0.19758 0.20766 0.21273 0.22307 0.23448 0.23549 0.23791 0.24119 0.24984 0.25416 0.25922 0.26455 0.26939 0.27771 0.28075 0.28660 0.29246 0.30200 0.32147 0.32323 0.32823 0.34061 0.34862 0.36313 0.36405 0.38533 0.39724 0.41160 0.43236 0.45807 0.45997 0.46696 0.48237 0.49388 0.50479 0.51012 0.51169 0.52065 0.52996 0.53802 0.54239 0.54425 0.56247 0.57815 0.58284 0.61040 0.61506 0.63386 0.63772 0.66850 0.72300 0.76153 0.91023 0.91898 0.92893 0.93729 0.94759 0.95441 0.95964 0.97486 0.99093 1.01239 1.01586 1.03054 1.04419 1.06155 1.06896 1.07897 1.08465 1.11124 1.15243 1.17962 1.19761 1.21494 1.22408 1.25115 1.26448 1.27100 1.27207 1.30350 1.32115 1.33582 1.34871 1.35634 1.36502 1.37749 1.39013 1.39649 1.41353 1.41841 1.42398 1.43729 1.46950 1.47634 1.49361 1.50603 1.51202 1.54945 1.56435 1.56921 1.58748 1.61775 1.62985 1.64761 1.68207 1.68450 1.70428 1.71891 1.74588 1.77110 1.78461 1.80057 1.89202 1.89864 1.91802 1.98267 1.99809 2.00256 2.01159 2.07550 2.08518 2.10343 2.12344 2.16178 2.17028 2.19774 2.25536 2.27256 2.30010 2.31033 2.34823 2.38588 2.40446 2.42417 2.53164 2.57161 2.60372 2.62086 2.65300 2.66928 2.70007 2.73586 2.75248 2.76354 2.80620 2.84602 2.89043 2.94653 3.07482 3.07864 3.10722 3.11865 3.12289 3.13643 3.14851 3.17170 3.19126 3.27120 3.28001 3.28508 3.28807 3.30776 3.31280 3.34945 3.44055 3.45818 3.50280 3.65421 3.67154 3.68338 3.77378 3.79656 3.81095 3.81345 3.82205 3.83100 3.83843 3.84410 3.85391 3.87160 3.88069 3.89478 3.90154 3.92131 3.95403 3.95847 3.96760 4.08983 4.22105 4.24505 4.36294 4.64446 4.65936 4.95356 4.96553 4.98356 5.07571 5.15164 5.18117 5.32498 5.35389 5.37038 5.42121 5.54970 5.58551 5.60311 5.61252 5.61983 5.64514 5.65769 5.70733 6.31811 6.33057 6.38860 6.41406 6.43175 6.46418 6.48190 6.61012 6.63213 14.54670 49.84169 49.85404 49.87952 49.88550 49.91011 49.99755 66.81573 66.85405 66.85561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.972971 -0.419143 -0.461276 -0.421095 -0.807650 0.433422 0.423197 0.340821 0.318186 0.328224 -0.571332 0.457024 -0.608717 0.462205 0.508894 0.532194 -0.639713 0.399677 -0.652072 0.341611 -0.630790 0.327123 0.366239 1.00000 -1.5016 -9.4138 -0.3536 9.5394 -37.7183 -48.5395 -49.4956 -4.2102 11.6272 -11.9507 7.5329 -3.2883 -4.2445 -4.2102 11.6272 -11.9507 -71.1994 -82.1901 -2.5664 -1.3571 3.7696 14.3882 16.0942 -4.3522 26.7738 -0.4900 -962.2363 -638.6465 -202.2191 -75.1321 154.2761 -4.0235 -93.8629 27.3857 -44.5347 -342.1570 -241.5731 -135.9648 -10.6371 2.2020 -0.6855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF57 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0248844 RMSD=1.984e-09 Dipole=0.6415613,3.6880352,-0.2691682 Quadrupole=5.9057904,-1.6657927,-4.2399977,-3.7625027,-8.1795535,8.8455793 PG=C01 [X(B1F3H13O6)] 0 -0.1258758808 -1.4238406055 -0.0347317075 0 -1.2864230424 -2.2403440969 -0.0028600793 0 -0.1560911166 -0.5347573531 1.0577992447 0 1.0222013032 -2.2518928691 0.072095573 0 -0.0818345981 -0.6250136397 -1.2701727524 0 -1.2206039777 0.5078889178 -1.2802469188 0 1.0818299572 0.4934550568 -1.2124498404 0 2.5988836156 -1.1690500149 0.4587518295 0 -0.1420342798 1.6590841057 1.3646568977 0 -3.6642333635 -0.133398404 1.1324530858 0 1.7362377073 1.1919749548 -0.8843829451 0 1.1798864384 1.7666545109 -0.2814566274 0 -1.8878986038 1.217483773 -1.0006229739 0 -1.3686138882 1.7859211362 -0.3607689451 0 2.3928235069 0.6486405542 -0.3028188619 0 -2.589665563 0.6842070764 -0.4657978076 0 -0.1177888019 2.306145764 0.6425940432 0 -0.1186552157 3.1813146448 1.0541054886 0 3.1688645705 -0.3821306905 0.5155374343 0 3.9977574864 -0.6304118188 0.0842220782 0 -3.4718094785 -0.3693633162 0.2148130494 0 -2.8736093308 -1.1358073891 0.2652482618 0 -0.0664312426 -1.1686062002 -2.0690385926 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:-.1259,-1.4238,-.0347;-1.2864,-2.2403,-.0029;-.1561,-.5348,1.0578;1.0222,-2.2519,.0721;-.0818,-.625,-1.2702;-1.2206,.5079,-1.2802;1.0818,.4935,-1.2125;2.5989,-1.169,.4588;-.142,1.6591,1.3647;-3.6642,-.1334,1.1325;1.7362,1.192,-.8844;1.1799,1.7667,-.2815;-1.8879,1.2175,-1.0006;-1.3686,1.7859,-.3608;2.3928,.6486,-.3028;-2.5897,.6842,-.4658;-.1178,2.3061,.6426;-.1187,3.1813,1.0541;3.1689,-.3821,.5155;3.9978,-.6304,.0842;-3.4718,-.3694,.2148;-2.8736,-1.1358,.2652;-.0664,-1.1686,-2.069; 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/ CONF57 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 46 719.2424955685 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) -0.0257261048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419353 0.000000 1.408902 2.304707 0.000000 1.419565 2.309870 2.304027 0.000000 1.471862 2.380422 2.330904 2.380612 0.000000 2.545843 3.031309 2.772500 3.804655 1.606352 0.000000 2.553742 3.813842 2.782750 3.031592 1.615060 2.303477 0.000000 2.780784 4.056644 2.889822 1.951404 3.235955 4.519372 2.803264 0.000000 3.385701 4.287805 2.215243 4.280409 3.487557 3.079623 3.081885 4.041242 0.000000 3.943036 3.373742 3.531816 5.251195 4.341414 3.493379 5.330725 6.383814 3.958889 0.000000 3.321425 4.657722 3.214745 3.644849 2.599167 3.060653 1.011834 2.850019 2.967200 5.915178 0.000000 3.456175 4.713421 2.979084 4.037151 2.879162 2.888672 1.580317 3.343624 2.113938 5.392109 1.001650 0.000000 3.318775 3.648819 3.210391 4.653599 2.594093 1.013408 3.064046 5.287394 2.972810 3.087112 3.626090 3.198452 0.000000 3.457350 4.042977 2.977935 4.712463 2.880178 1.581364 2.898362 5.014430 2.120773 3.344154 3.204223 2.549807 1.001095 0.000000 3.272750 4.687543 3.122287 3.229901 2.946507 3.745936 1.603189 1.981527 3.197964 6.273717 1.031763 1.649736 4.374368 3.930035 0.000000 3.271077 3.235081 3.119216 4.685680 2.941138 1.602731 3.751500 5.586627 3.208091 2.092267 4.375669 3.926219 1.030970 1.647960 4.985281 0.000000 3.790994 4.738448 2.871340 4.732944 3.500238 2.854338 2.857642 4.414872 0.969872 4.332275 2.647725 1.681928 2.649271 1.685804 3.153459 3.157434 0.000000 4.732132 5.645816 3.716262 5.637876 4.460018 3.716275 3.715243 5.163830 1.553761 4.854337 3.340036 2.339060 3.347949 2.347635 3.816177 3.827734 0.967090 0.000000 3.499038 4.855026 3.372339 2.881113 3.716826 4.825392 2.847508 0.973316 3.981157 6.865397 2.547549 3.034553 5.516191 5.104613 1.527886 5.938077 4.247948 4.878113 0.000000 4.200956 5.524675 4.267489 3.388699 4.298545 5.512604 3.383352 1.545073 4.900937 7.749317 3.061660 3.717532 6.263590 5.902086 2.088442 6.739799 5.086538 5.693398 0.966819 0.000000 3.517025 2.885111 3.425196 4.874466 3.709780 2.841250 4.849450 6.127995 4.064990 0.966835 5.547050 5.142677 2.550322 3.065938 5.974797 1.533434 4.311705 4.955337 6.647492 7.475268 0.000000 2.779027 1.952189 2.893839 4.057129 3.226830 2.796913 4.525880 5.476014 4.059756 1.543358 5.290644 5.015376 2.848163 3.345655 5.589478 1.981793 4.425379 5.181661 6.094437 6.892306 0.973562 0.000000 2.051117 2.627945 3.191695 2.634974 0.966394 2.182875 2.194241 3.673367 4.448799 4.925991 3.197713 3.655751 3.186327 3.652820 3.531268 3.517102 4.407890 5.355237 4.214940 4.630747 4.177484 3.651057 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:-.0017,1.2181,-.0187;1.1479,2.0501,.0078;.0136,.3726,1.1082;-1.1618,2.0348,.0292;-.0071,.3713,-1.2226;1.1451,-.7463,-1.1621;-1.1583,-.759,-1.1479;-2.734,.9475,.4216;.0186,-1.8076,1.5004;3.5236,.0198,1.2792;-1.8118,-1.4526,-.8078;-1.2629,-1.9962,-.1702;1.8141,-1.4358,-.8396;1.2868,-1.9856,-.1901;-2.4883,-.8956,-.2632;2.4967,-.8731,-.3101;.0191,-2.4825,.8039;.0208,-3.3409,1.2493;-3.2957,.1561,.4961;-4.1171,.3767,.0364;3.3499,.2174,.3488;2.7415,.9774,.3554;-.0103,.8832,-2.0423; 1.0729912 0.7540255 0.5346191 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= 4.61D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.029739492175 -784.062652820400 -0.032913328225 -784.062795224069 -0.000142403669 -784.062949689685 -0.000154465616 -784.062957219276 -0.000007529591 -784.062958020664 -0.000000801389 -784.062958049714 -0.000000029050 -784.062958058118 -0.000000008404 -784.062958058135 -0.000000000017 -784.062958058134 0.000000000000 -784.062958058 10 7.812959994837e+02 -3.281983769448e+03 9.973975591816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1368.900S Wed Jun 28 14:09:39 2023 -24.64979 -24.64968 -24.64638 -19.19570 -19.19565 -19.16459 -19.15175 -19.15131 -19.14350 -6.85630 -1.20226 -1.15965 -1.15835 -1.10291 -1.09774 -1.04850 -1.03730 -1.03668 -1.02358 -0.59554 -0.58856 -0.58491 -0.58312 -0.57474 -0.56535 -0.55652 -0.55237 -0.52989 -0.50825 -0.50082 -0.46622 -0.44542 -0.43843 -0.42929 -0.42276 -0.42026 -0.41612 -0.41109 -0.39473 -0.39133 -0.37730 -0.37495 -0.36243 -0.35034 -0.34913 -0.34347 -0.01104 0.01489 0.01944 0.02803 0.05447 0.07733 0.08141 0.09082 0.10059 0.11647 0.12060 0.13007 0.13655 0.14242 0.14814 0.15467 0.15989 0.16505 0.17048 0.17870 0.18013 0.18601 0.19511 0.19881 0.20077 0.21557 0.23120 0.23287 0.23415 0.23517 0.24477 0.24695 0.25345 0.25675 0.26574 0.26924 0.27310 0.27387 0.28826 0.29327 0.30440 0.30572 0.31581 0.33167 0.33991 0.35197 0.35525 0.36836 0.38063 0.39566 0.40301 0.42313 0.43454 0.44479 0.45004 0.46685 0.47693 0.48026 0.48219 0.49188 0.49576 0.50125 0.50285 0.51110 0.51408 0.53207 0.53728 0.54908 0.55642 0.56438 0.58435 0.58879 0.61053 0.62299 0.63152 0.64860 0.65676 0.66101 0.66397 0.67980 0.69206 0.70534 0.72081 0.72938 0.73949 0.77091 0.77936 0.78317 0.79712 0.80986 0.81732 0.82625 0.83834 0.86280 0.86775 0.87876 0.88290 0.90330 0.90517 0.91599 0.92537 0.93908 0.95173 0.96139 0.97125 0.97478 0.99652 1.01298 1.01603 1.02753 1.04252 1.05666 1.05995 1.06652 1.06859 1.08552 1.08599 1.10393 1.11049 1.11883 1.12682 1.13739 1.15915 1.16319 1.16922 1.17660 1.19278 1.20927 1.21490 1.22601 1.24237 1.25112 1.25954 1.27217 1.28064 1.29292 1.30243 1.31458 1.32446 1.32990 1.34505 1.35047 1.35689 1.37263 1.38482 1.39082 1.41051 1.41494 1.42433 1.43816 1.44937 1.45621 1.45969 1.47119 1.47960 1.48643 1.50136 1.50752 1.52002 1.53457 1.54542 1.56015 1.56222 1.57940 1.59460 1.60099 1.62165 1.63632 1.64119 1.64699 1.65566 1.66692 1.68592 1.70845 1.72006 1.72279 1.75949 1.77009 1.79753 1.80563 1.81725 1.84255 1.84537 1.89627 1.90865 1.93512 1.94512 1.97061 1.99846 2.05642 2.06459 2.07216 2.13665 2.16186 2.16978 2.18932 2.19996 2.23892 2.24295 2.27073 2.28251 2.32158 2.36584 2.50164 2.52655 2.56000 2.59838 2.67687 2.71502 2.72436 2.73012 2.76392 2.76938 2.78439 2.80992 2.82255 2.83544 2.84946 2.88416 2.92299 2.93531 2.97076 2.99956 3.05837 3.12728 3.15906 3.16699 3.19840 3.20899 3.21292 3.24216 3.27273 3.29727 3.31547 3.31960 3.34453 3.36059 3.36251 3.38689 3.40222 3.41381 3.41846 3.42953 3.44351 3.45532 3.46026 3.48794 3.50869 3.52735 3.53273 3.53933 3.56042 3.59007 3.61966 3.66211 3.69783 3.74215 3.78495 3.79925 3.83799 3.90909 3.94662 3.98095 4.01238 4.02469 4.03350 4.05413 4.07460 4.10133 4.10991 4.15066 4.16769 4.17575 4.21271 4.22511 4.26322 4.29245 4.30290 4.31200 4.32227 4.35133 4.39068 4.41236 4.57372 4.59098 4.59310 4.63697 4.65116 4.66320 4.67500 4.68163 4.70145 4.71693 4.72714 4.74770 4.76614 4.78797 4.79678 4.80543 4.82200 4.85270 4.86345 4.87539 4.88740 4.88862 4.90815 4.91972 4.94659 5.00049 5.01754 5.02289 5.03033 5.06960 5.07052 5.08910 5.09454 5.12420 5.17172 5.17991 5.18329 5.18734 5.21101 5.24308 5.24979 5.27274 5.28718 5.28988 5.32304 5.34139 5.36151 5.36706 5.37534 5.38411 5.40354 5.41310 5.42234 5.42807 5.45622 5.47255 5.48246 5.49027 5.51477 5.53164 5.56069 5.57154 5.58365 5.59043 5.59660 5.61053 5.63755 5.65427 5.68961 5.73552 5.74108 5.74836 5.77448 5.80680 5.84574 5.85257 5.88945 5.91544 5.95220 6.11093 6.41469 6.49075 6.50848 6.52308 6.54070 6.62887 6.64715 6.65057 6.65157 6.66070 6.69412 6.71749 6.72954 6.73379 6.74482 6.76159 6.77708 6.80230 6.83141 6.87054 6.87129 6.91534 6.93501 6.96285 6.96692 6.99183 7.01123 7.02500 7.05152 7.05499 7.07002 7.12551 7.14394 7.14587 7.23901 7.34988 7.37157 7.39690 7.43165 7.45539 7.66307 8.04599 8.07468 14.35252 14.36026 14.37024 14.37460 14.38437 14.39120 14.39518 14.40334 14.41653 14.43251 14.44397 14.46065 14.46577 14.48274 14.48748 14.49297 14.51645 14.58196 14.65989 14.66109 14.66589 14.69347 14.85951 14.86254 14.93303 14.93581 14.98422 15.05024 15.05158 15.05665 16.02816 19.33335 19.34929 19.36022 19.38435 19.40067 19.40372 19.41874 19.43618 19.44147 19.47146 19.48188 19.55286 19.59059 19.60599 19.63881 49.97142 49.98031 50.02391 50.02719 50.03529 50.16505 66.99901 67.05381 67.07614 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 1.156044 -0.444221 -0.451258 -0.451549 -0.911290 0.492906 0.479121 0.375465 0.322169 0.288703 -0.707199 0.501477 -0.734979 0.494905 0.609027 0.630698 -0.630876 0.349144 -0.695436 0.304552 -0.668381 0.359135 0.331844 1.00000 -1.4292 -9.5042 -0.4552 9.6218 -36.8214 -47.9339 -49.2290 -4.0255 11.1059 -11.6370 7.8401 -3.2725 -4.5676 -4.0255 11.1059 -11.6370 -68.5161 -82.2062 -2.7930 -1.2805 2.3885 13.7360 15.5933 -4.5928 25.8937 -0.4555 -946.0841 -633.1682 -201.7988 -72.4335 148.1638 -3.7743 -91.9590 26.4801 -43.3532 -340.7578 -239.6489 -135.7225 -10.1051 1.9906 -0.6871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF57 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0629581 RMSD=2.207e-09 Dipole=0.6144677,3.7223341,-0.3111493 Quadrupole=6.1197885,-1.6762769,-4.4435116,-3.6071655,-7.7903508,8.6022341 PG=C01 [X(B1F3H13O6)] 0 -0.1258758808 -1.4238406055 -0.0347317075 0 -1.2864230424 -2.2403440969 -0.0028600793 0 -0.1560911166 -0.5347573531 1.0577992447 0 1.0222013032 -2.2518928691 0.072095573 0 -0.0818345981 -0.6250136397 -1.2701727524 0 -1.2206039777 0.5078889178 -1.2802469188 0 1.0818299572 0.4934550568 -1.2124498404 0 2.5988836156 -1.1690500149 0.4587518295 0 -0.1420342798 1.6590841057 1.3646568977 0 -3.6642333635 -0.133398404 1.1324530858 0 1.7362377073 1.1919749548 -0.8843829451 0 1.1798864384 1.7666545109 -0.2814566274 0 -1.8878986038 1.217483773 -1.0006229739 0 -1.3686138882 1.7859211362 -0.3607689451 0 2.3928235069 0.6486405542 -0.3028188619 0 -2.589665563 0.6842070764 -0.4657978076 0 -0.1177888019 2.306145764 0.6425940432 0 -0.1186552157 3.1813146448 1.0541054886 0 3.1688645705 -0.3821306905 0.5155374343 0 3.9977574864 -0.6304118188 0.0842220782 0 -3.4718094785 -0.3693633162 0.2148130494 0 -2.8736093308 -1.1358073891 0.2652482618 0 -0.0664312426 -1.1686062002 -2.0690385926