Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization basicity/ CONF41 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.6069,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7723,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141933/Gau-6244.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141933/" 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/ CONF41 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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.429 1.3935 1.3898 1.4625 1.6782 1.3683 0.9649 1.0752 0.9864 0.9652 0.9653 0.9648 1.039 1.04 1.4735 1.0389 0.9692 1.4698 1.4688 0.9652 0.9656 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.3381 108.8688 108.9744 110.4448 112.1317 108.0271 117.5087 118.0706 113.3667 110.1777 106.5708 106.7543 109.2707 109.1093 107.885 107.6685 105.9771 104.6842 108.5088 108.6474 104.6731 106.6159 108.5051 104.6924 108.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 9 1 4 1 22 9 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0736 178.1152 179.598 178.3429 179.4694 174.2957 180.2191 179.0158 179.5434 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -65.6297 54.5142 172.1171 -158.6491 70.3364 81.417 -49.5975 -40.5152 -171.5296 -46.8359 67.6803 95.1298 -21.4194 -131.5039 111.9469 25.5906 -86.0589 -88.9547 159.3958 86.0544 -25.9631 -159.452 88.5305 143.7336 30.8522 -99.4554 147.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 648.5414338859 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 93 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00189 0.00301 0.00401 0.00670 0.00859 0.00942 0.01433 0.01955 0.02209 0.02578 0.02877 0.03134 0.03409 0.03844 0.04018 0.04573 0.04747 0.05162 0.05577 0.05723 0.06059 0.06577 0.07257 0.07326 0.07684 0.08104 0.08719 0.10384 0.11405 0.11765 0.12036 0.12108 0.12430 0.13007 0.13725 0.15170 0.15899 0.16104 0.17627 0.20049 0.22112 0.25825 0.31327 0.35493 0.38434 0.38947 0.40936 0.41719 0.42784 0.44894 0.50683 0.52793 0.53624 0.54306 0.54597 0.54698 0.55529 0.55857 0.58355 0.61667 0.68601 1.44933 -2.15916527e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.69233 2.68571 2.70011 2.73073 3.46515 2.73762 1.82538 1.98822 1.85503 1.82733 1.83923 1.82715 1.95690 1.96055 2.85321 1.95874 1.83442 2.83490 2.84094 1.82729 1.84088 1.83664 1.88938 1.89335 1.94297 1.89054 1.96112 1.88477 2.06581 2.06473 1.96605 1.94575 1.82438 1.81865 1.86854 1.85145 1.90304 1.89785 1.75285 1.84374 1.94952 1.94638 1.84394 1.74800 1.94766 1.84344 1.75820 3.04940 2.79150 2.99040 2.97597 2.98227 3.07809 2.81714 3.11838 3.14055 3.16654 -1.03038 1.01752 3.08902 -2.91655 1.05442 1.24407 -1.06815 -0.83992 3.13105 -0.91617 0.95917 0.30340 -1.73802 2.64820 0.60678 0.49735 -1.43099 -1.38767 2.96717 1.37984 -0.54325 -3.01578 1.34431 2.09832 0.17405 -2.16684 2.19208 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00016 -0.00014 0.00001 0.00005 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00009 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00000 0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00006 -0.00002 -0.00008 -0.00003 -0.00007 -0.00003 -0.00006 -0.00002 -0.00008 -0.00006 -0.00012 -0.00009 0.00012 0.00010 0.00009 0.00007 -0.00000 0.00000 0.00002 0.00002 0.00012 0.00012 0.00009 0.00009 -0.00001 0.00001 0.00001 -0.00002 0.00019 -0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00007 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00006 0.00001 -0.00005 0.00000 -0.00003 0.00003 -0.00008 0.00004 -0.00001 -0.00012 -0.00001 -0.00001 -0.00002 -0.00015 -0.00016 -0.00014 0.00009 -0.00001 0.00008 -0.00002 0.00010 0.00000 0.00005 0.00001 -0.00010 -0.00011 0.00000 -0.00001 0.00004 0.00005 0.00004 0.00005 -0.00008 -0.00007 -0.00008 -0.00008 0.00016 0.00020 0.00016 0.00020 -0.00002 -0.00000 0.00003 -0.00000 0.00003 -0.00017 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00011 -0.00004 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00005 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00006 0.00005 -0.00007 0.00002 0.00001 -0.00009 0.00001 -0.00000 -0.00004 -0.00012 -0.00013 -0.00014 0.00002 -0.00004 0.00000 -0.00006 0.00003 -0.00003 -0.00001 -0.00002 -0.00018 -0.00017 -0.00011 -0.00010 0.00016 0.00015 0.00013 0.00012 -0.00008 -0.00007 -0.00007 -0.00006 0.00028 0.00032 0.00025 0.00029 2.69231 2.68570 2.70014 2.73072 3.46518 2.73745 1.82538 1.98828 1.85502 1.82733 1.83923 1.82716 1.95691 1.96056 2.85317 1.95870 1.83442 2.83501 2.84090 1.82730 1.84088 1.83665 1.88939 1.89336 1.94296 1.89052 1.96113 1.88476 2.06587 2.06478 1.96606 1.94574 1.82438 1.81866 1.86854 1.85141 1.90303 1.89786 1.75287 1.84375 1.94949 1.94637 1.84394 1.74801 1.94763 1.84343 1.75818 3.04943 2.79144 2.99044 2.97589 2.98229 3.07810 2.81704 3.11839 3.14055 3.16650 -1.03050 1.01739 3.08888 -2.91652 1.05439 1.24407 -1.06820 -0.83989 3.13102 -0.91618 0.95915 0.30322 -1.73819 2.64809 0.60668 0.49751 -1.43085 -1.38754 2.96729 1.37976 -0.54332 -3.01585 1.34425 2.09860 0.17437 -2.16659 2.19236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000865 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.266710e-09 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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4247 1.4212 1.4288 1.445 1.8337 1.4487 0.966 1.0521 0.9816 0.967 0.9733 0.9669 1.0355 1.0375 1.5099 1.0365 0.9707 1.5002 1.5034 0.967 0.9742 0.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.2536 108.4808 111.3242 108.3201 112.3638 107.9895 118.362 118.3002 112.6463 111.483 104.5294 104.201 107.0593 106.0802 109.036 108.7389 100.431 105.6388 111.699 111.5194 105.65 100.1532 111.5927 105.6211 100.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 2 11 13 11 5 2 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 9 1 4 1 22 9 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.7179 -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 = 0.0 159.9413 171.3372 170.5102 170.8715 176.3618 161.41 178.6702 179.9405 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -59.0366 58.2996 176.9875 -167.1058 60.4141 71.2798 -61.2003 -48.1239 179.396 -52.4927 54.9561 17.3836 -99.5811 151.7307 34.766 28.4963 -81.9899 -79.5077 170.0061 79.0591 -31.1259 -172.7916 77.0234 120.2248 9.9723 -124.1508 -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) -0.0190611412 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.607,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7722,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; 0.000000 1.429031 0.000000 1.393453 2.288417 0.000000 1.389805 2.293096 2.286093 0.000000 1.462524 2.353766 2.369861 2.308374 0.000000 2.427897 3.596325 3.095610 2.685525 1.368331 0.000000 2.659659 1.678184 3.053427 2.951962 3.922675 5.029083 0.000000 4.982259 4.396299 4.326545 5.538483 6.243033 7.299344 3.338054 0.000000 3.681425 3.792612 4.104296 2.664829 4.905029 5.320942 3.057419 5.239414 0.000000 5.651547 6.560957 6.577182 5.189464 4.716061 3.655654 7.810319 10.595114 7.149425 0.000000 3.507698 2.659397 3.713744 3.589213 4.846149 5.883113 0.986378 2.962834 2.918074 8.575021 0.000000 3.637819 3.080509 3.931190 3.313496 5.007849 5.863778 1.623860 3.673137 1.971308 8.269528 1.038956 0.000000 3.394537 4.622527 3.938049 3.366531 2.442902 1.075157 5.977533 8.212865 5.856768 2.962389 6.785040 6.660544 0.000000 3.850148 4.945075 4.636027 3.563181 2.932153 1.722365 6.251666 8.782210 5.879783 1.997808 7.044078 6.830481 1.038876 0.000000 3.751434 3.086283 3.560286 3.981213 5.142066 6.162359 1.626619 1.998920 3.388631 9.111677 1.039968 1.695332 7.058180 7.447079 0.000000 3.499298 4.856705 3.809878 3.271691 2.905694 1.653888 6.031785 8.068979 5.567411 3.419418 6.749723 6.537090 0.969199 1.621667 6.940741 0.000000 4.232398 4.045840 4.603529 3.415065 5.528702 6.098635 2.933813 4.893738 0.965265 8.001595 2.512157 1.473535 6.711473 6.745120 3.022603 6.465973 0.000000 4.694674 4.384224 5.280613 3.815957 5.870441 6.433139 3.336373 5.603712 1.528262 7.989926 2.965146 2.001446 7.027217 6.927763 3.675571 6.861344 0.965158 0.000000 4.467516 4.055489 3.805825 4.845159 5.821017 6.776810 2.934307 0.965235 4.396915 9.976187 2.508499 3.019030 7.635692 8.176963 1.468802 7.418963 4.105984 4.892038 0.000000 3.984239 3.817769 3.094760 4.480290 5.272542 6.160941 3.070790 1.528448 4.485966 9.488233 2.924871 3.393283 6.991862 7.617179 1.975043 6.746995 4.401092 5.243676 0.965566 0.000000 4.803115 5.685645 5.793036 4.271075 3.986913 3.027767 6.878997 9.710769 6.210862 0.964766 7.627614 7.309659 2.508589 1.469809 8.182038 2.957440 7.051608 7.042705 9.082724 8.631189 0.000000 4.750288 5.419794 5.887980 4.331705 3.875196 3.187374 6.652848 9.632931 6.269066 1.527781 7.436540 7.184817 2.948440 1.992976 8.069466 3.571338 7.032378 6.940692 9.064442 8.670649 0.964941 0.000000 2.046793 2.672201 2.566385 3.166040 0.964886 1.927214 4.293858 6.264376 5.690288 5.298370 5.239143 5.560361 2.924995 3.547520 5.430592 3.444292 6.248040 6.629333 5.966695 5.362251 4.673423 4.526578 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:.245,-.6688,.1997;-.6252,-.5449,1.3264;-.348,-1.5323,-.7193;.4311,.5875,-.3648;1.5459,-1.1577,.6551;2.6339,-.9326,-.1436;-2.1127,.1919,1.0796;-4.6303,-1.6471,-.1131;-1.4259,2.4241,-.8936;5.5599,1.2483,.0713;-2.96,.6191,.8105;-2.7049,1.4593,.2551;3.5072,-.7289,-.7368;3.9653,.1337,-.3826;-3.4566,-.0592,.1983;3.2164,-.5559,-1.645;-2.2974,2.634,-.5356;-2.1429,3.3711,.068;-4.1217,-1.0421,-.6672;-3.4244,-1.5891,-1.0505;4.603,1.3496,.1419;4.4308,1.3928,1.0904;1.5293,-2.0784,.9432; 1.3246379 0.3807939 0.3316810 -24.65449 -24.64503 -24.64316 -19.18491 -19.18456 -19.15981 -19.15969 -19.15930 -19.13650 -6.85770 -1.20771 -1.16406 -1.15932 -1.09061 -1.08875 -1.05054 -1.04739 -1.04299 -1.02168 -0.59625 -0.58420 -0.58402 -0.58242 -0.57605 -0.55908 -0.55849 -0.55836 -0.53624 -0.51008 -0.50348 -0.45750 -0.44973 -0.43207 -0.42866 -0.42300 -0.41879 -0.40790 -0.40317 -0.39698 -0.38994 -0.37459 -0.36879 -0.36011 -0.35731 -0.35082 -0.33666 -0.01003 0.00645 0.01855 0.02982 0.04153 0.07343 0.07828 0.08651 0.10797 0.10977 0.11682 0.12190 0.12822 0.13673 0.14483 0.15038 0.15265 0.15796 0.16008 0.16302 0.17296 0.17792 0.18099 0.18958 0.19333 0.19853 0.21079 0.22069 0.22331 0.23155 0.23446 0.24635 0.24712 0.26246 0.26465 0.27210 0.27398 0.28565 0.28818 0.29117 0.30913 0.31322 0.32871 0.33418 0.33974 0.34221 0.35202 0.35485 0.35755 0.37794 0.39167 0.41521 0.43300 0.45004 0.47357 0.47714 0.48088 0.48952 0.49684 0.50449 0.51441 0.52499 0.52804 0.54348 0.55227 0.56381 0.58646 0.59758 0.60248 0.61300 0.62495 0.64165 0.66153 0.75168 0.88991 0.91221 0.92232 0.92498 0.93734 0.93951 0.95118 0.96390 0.98417 0.99345 1.00028 1.00424 1.00737 1.02638 1.04138 1.05120 1.06237 1.07734 1.10380 1.15656 1.16204 1.18025 1.19835 1.22949 1.24180 1.25677 1.27440 1.28477 1.29924 1.31026 1.31525 1.33639 1.36279 1.37734 1.39761 1.40772 1.41661 1.41981 1.42915 1.43704 1.44238 1.46393 1.47042 1.47681 1.48734 1.50602 1.53750 1.56304 1.58326 1.61215 1.61960 1.63677 1.64595 1.65990 1.67899 1.68447 1.68505 1.73807 1.83227 1.84175 1.85813 1.87760 1.88304 1.93368 1.96208 1.97307 1.97472 1.99731 2.01342 2.02102 2.03367 2.04697 2.05543 2.11309 2.18120 2.21872 2.27435 2.28877 2.30807 2.33117 2.34145 2.39605 2.46425 2.53770 2.56380 2.57559 2.58671 2.60384 2.61515 2.62069 2.67088 2.75518 2.76008 2.76682 2.81000 2.83733 3.09257 3.10683 3.12825 3.13874 3.16263 3.16653 3.18146 3.19091 3.25045 3.26244 3.27501 3.27736 3.28571 3.28667 3.29417 3.29854 3.47310 3.49691 3.49884 3.63998 3.68365 3.68958 3.77032 3.78928 3.79916 3.81848 3.82233 3.83107 3.83840 3.83951 3.85898 3.86266 3.87024 3.87885 3.88547 3.91044 3.92151 3.96809 3.98541 4.09596 4.23876 4.26055 4.38120 4.64167 4.65857 4.93228 4.94497 4.95837 5.00320 5.08548 5.12548 5.26789 5.32678 5.35576 5.38660 5.51970 5.57948 5.58066 5.58248 5.68330 5.71718 5.80186 5.87611 6.28466 6.29990 6.37325 6.39442 6.42296 6.48783 6.53055 6.57675 6.62189 14.55813 49.83583 49.83627 49.86780 49.87986 49.89490 49.92853 66.82535 66.83269 66.84161 1-A. 5.0495 1.1174 0.5197 5.1977 23.8100 -37.7682 -56.9327 10.6412 -2.0419 3.1862 47.4402 -14.1379 -33.3024 10.6412 -2.0419 3.1862 212.2376 24.5376 -11.5589 -37.3104 -9.7963 32.9205 32.8704 -0.2729 17.9258 1.4516 -779.2673 -441.7804 -216.6967 544.8984 -2.2182 -45.5458 20.0863 -18.9267 12.7406 -400.9276 -431.4485 -138.5166 70.3708 9.6474 19.4653 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; 0.000000 1.424719 0.000000 1.421215 2.306106 0.000000 1.428838 2.315594 2.310417 0.000000 1.445038 2.369658 2.381346 2.324880 0.000000 2.484301 3.702823 3.069382 2.789380 1.448684 0.000000 2.806111 1.833678 3.114022 3.114066 4.088184 5.274301 0.000000 4.293621 4.096673 3.302650 4.909430 5.490114 6.368597 3.308820 0.000000 2.986095 3.209837 3.499440 1.884549 4.148322 4.650572 2.876606 4.894259 0.000000 4.419741 5.616328 4.846137 3.376432 4.411637 3.520703 6.420368 7.605960 4.128438 0.000000 3.477321 2.743344 3.540599 3.544997 4.857058 5.924192 0.981639 3.049923 2.826291 6.653240 0.000000 3.460136 3.004784 3.661939 3.105529 4.849506 5.747724 1.595627 3.700544 1.938826 5.958677 1.035548 0.000000 3.402576 4.687706 3.839671 3.413294 2.497023 1.052122 6.167232 7.121494 5.159233 3.040485 6.744206 6.466034 0.000000 3.414133 4.765687 3.780896 3.041738 2.913788 1.668967 6.016673 6.955879 4.580408 2.062267 6.470050 6.060148 1.036518 0.000000 3.464603 2.996122 3.106529 3.686061 4.871835 5.857074 1.593633 2.064374 3.185267 6.667699 1.037477 1.667054 6.646122 6.366793 0.000000 3.903169 5.219149 4.037109 4.097771 3.004144 1.647884 6.689098 7.225568 5.839261 3.632482 7.243867 7.036168 0.970733 1.631924 7.021676 0.000000 3.750504 3.727877 4.112108 2.812179 5.008285 5.592851 2.885347 4.832636 0.973278 4.956333 2.538222 1.509855 6.117890 5.523689 2.981516 6.771261 0.000000 4.326607 4.161016 4.899984 3.321094 5.472417 6.069828 3.336712 5.666087 1.545861 5.275330 3.057538 2.072263 6.581680 5.997555 3.708420 7.318284 0.966963 0.000000 3.747029 3.698812 2.810763 4.144558 5.046716 5.844008 2.872959 0.966983 4.006452 6.760739 2.532860 2.973357 6.548829 6.279034 1.503359 6.724268 3.956254 4.831934 0.000000 2.973222 3.178035 1.878409 3.512186 4.189123 4.929431 2.862366 1.546689 3.787812 6.089282 2.813950 3.157095 5.632815 5.418759 1.930125 5.775486 3.976810 4.873342 0.974150 0.000000 3.731862 5.024380 3.987420 2.853330 3.781192 2.910491 5.868040 6.791757 3.838107 0.966889 6.115778 5.517043 2.528279 1.500164 6.021496 3.027928 4.697947 5.171156 5.981864 5.259290 0.000000 3.015978 4.213378 3.387644 1.956178 3.342491 2.842774 4.944673 6.098236 2.884367 1.544529 5.182319 4.565063 2.814980 1.933490 5.152419 3.434532 3.769820 4.258456 5.259774 4.585750 0.971909 0.000000 2.023883 2.615402 2.636685 3.188128 0.965950 2.014127 4.384458 5.508463 4.941737 5.296678 5.209841 5.377107 3.023279 3.626164 5.156558 3.304881 5.741606 6.231563 5.226345 4.359727 4.623808 4.242735 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:.2872,-.7471,.4529;-.7775,-1.1078,1.3282;-.0718,-1.1322,-.8672;.4356,.6737,.4817;1.5375,-1.3351,.8763;2.763,-.8498,.2752;-2.4391,-.397,1.0177;-3.1448,-1.6155,-1.9765;-.9182,1.9847,.48;3.0421,2.5659,-.5312;-3.071,.1537,.5067;-2.6411,1.0957,.4912;3.6216,-.3909,-.1239;3.309,.5212,-.5044;-3.014,-.2228,-.4584;3.9604,-.9337,-.8539;-1.8155,2.3584,.4309;-1.9197,2.8922,1.2304;-2.6924,-.7755,-1.8189;-1.7532,-1.0022,-1.6946;2.6403,1.7898,-.9449;1.7695,1.6907,-.5248;1.5086,-2.3005,.8905; 1.1717378 0.5392090 0.4760019 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= 307 307 307 307 307 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= 1.80D-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 1.98661045e+00 4.39616940e-01 2.04447003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006184323 -0.004859954 -0.003451531 0.005325093 0.000288843 -0.006071662 0.006085508 -0.003618031 0.006667022 -0.002651501 0.009947589 0.002318913 -0.000882891 -0.001252402 -0.000836988 0.000591884 0.000066009 -0.000605963 -0.000178700 -0.000464161 -0.000199893 0.002631054 -0.000952768 -0.001056229 -0.002911718 -0.001409005 0.002221511 -0.003304179 -0.000085736 0.000984984 0.000322862 0.000230495 0.000134143 0.001320710 -0.002233263 -0.001004639 -0.001265241 0.000662791 0.001180340 0.001420327 -0.001788723 0.001509003 -0.001606506 0.001387012 -0.001859758 -0.000279578 -0.000253582 0.001108591 0.000730491 0.001244535 0.000661288 -0.000096011 0.002258862 -0.001837000 0.000919544 0.000439246 0.001080540 -0.001864068 -0.001332809 0.002317771 -0.000173957 0.001433871 0.000208408 0.000898253 0.000665591 -0.003193287 0.001152946 -0.000374411 -0.000275562 0.009947589 0.002560716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018408140824 -784.018408293852 -0.000000153028 -784.018408293860 -0.000000000008 -784.018408295864 -0.000000002004 -784.018408295887 -0.000000000022 -784.018408296 5 7.814154808364e+02 -3.225984342238e+03 9.700011001861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42607.300S Wed Jun 28 21:44:32 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 1.025447 -0.482453 -0.435663 -0.454054 -0.837623 0.595251 0.402597 0.341126 0.345752 0.347604 -0.695226 0.543108 -0.631194 0.548799 0.556983 0.354941 -0.621374 0.337871 -0.623991 0.341870 -0.635850 0.343707 0.332370 1.00000 -24.66213 -24.65703 -24.65392 -19.19675 -19.19556 -19.15462 -19.15263 -19.15244 -19.13919 -6.87092 -1.21223 -1.17108 -1.16594 -1.09970 -1.09798 -1.04168 -1.04148 -1.03661 -1.02515 -0.59893 -0.59730 -0.58447 -0.58392 -0.58263 -0.55982 -0.55775 -0.55280 -0.53846 -0.51514 -0.51001 -0.45437 -0.44790 -0.44138 -0.43447 -0.42810 -0.41616 -0.41471 -0.40966 -0.40257 -0.39969 -0.38443 -0.37700 -0.35453 -0.35317 -0.34719 -0.33911 -0.01021 0.01268 0.01855 0.02848 0.06350 0.06874 0.07899 0.09475 0.10345 0.11310 0.12629 0.13403 0.13633 0.14176 0.14393 0.15221 0.15860 0.16542 0.16929 0.17046 0.17593 0.18251 0.18485 0.19492 0.20232 0.20839 0.21878 0.22364 0.22437 0.23804 0.24522 0.25162 0.25844 0.26371 0.27012 0.27213 0.27762 0.28465 0.29362 0.29716 0.30721 0.31078 0.33115 0.33367 0.33846 0.35044 0.36944 0.37244 0.39075 0.42273 0.43333 0.44314 0.46767 0.47445 0.47553 0.48622 0.49590 0.50083 0.50674 0.50779 0.51644 0.52480 0.53484 0.54732 0.55688 0.57076 0.59495 0.61464 0.62350 0.62582 0.64424 0.67281 0.67576 0.76628 0.88734 0.90975 0.93125 0.93593 0.94570 0.95292 0.95880 0.97857 0.98726 1.00708 1.01263 1.02284 1.03037 1.04371 1.06300 1.07228 1.08101 1.09840 1.10395 1.14462 1.17228 1.20367 1.20943 1.22042 1.25978 1.26591 1.28031 1.29396 1.30436 1.32868 1.33339 1.34998 1.36265 1.38699 1.39257 1.39778 1.41440 1.41916 1.42986 1.43141 1.44453 1.45276 1.46182 1.47809 1.49449 1.51574 1.56233 1.57192 1.58589 1.59724 1.61570 1.63585 1.65207 1.67217 1.70575 1.70659 1.72160 1.73825 1.79411 1.81697 1.83226 1.86077 1.91776 1.93589 1.97669 1.99255 1.99815 2.00244 2.01762 2.05190 2.09852 2.15569 2.17671 2.19130 2.20578 2.21594 2.25746 2.28413 2.33912 2.35270 2.36640 2.40450 2.44267 2.55728 2.59210 2.61361 2.62755 2.64435 2.67105 2.68470 2.70624 2.74083 2.75369 2.76843 2.79992 2.87026 3.09076 3.11301 3.11534 3.12717 3.13978 3.15218 3.16051 3.19115 3.22020 3.25130 3.25561 3.27655 3.28013 3.29068 3.31170 3.32196 3.45023 3.48208 3.50509 3.65614 3.68082 3.69157 3.76501 3.78440 3.79683 3.80404 3.81070 3.81941 3.83078 3.83498 3.85131 3.86160 3.87269 3.88238 3.90096 3.90535 3.91513 3.94267 3.95230 4.08206 4.20201 4.22229 4.35967 4.64472 4.66140 4.94564 4.94707 4.96279 5.00705 5.09668 5.14985 5.26327 5.33743 5.34803 5.38190 5.52298 5.59806 5.60073 5.61348 5.62860 5.65491 5.71977 5.77049 6.29289 6.31002 6.38376 6.42521 6.47364 6.54957 6.59261 6.60562 6.65637 14.53046 49.83399 49.83912 49.87181 49.87771 49.89811 49.94073 66.81421 66.83029 66.84125 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 1.113829 -0.468616 -0.485464 -0.525704 -0.798617 0.575243 0.378973 0.342921 0.361640 0.344240 -0.558007 0.505773 -0.604071 0.531295 0.504973 0.372434 -0.670302 0.345379 -0.663522 0.359175 -0.652238 0.351789 0.338878 1.00000 1.43813705e+00 -1.83891605e-02 -3.48208640e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6554 -0.0467 -0.0885 3.6567 -14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436 22.2081 2.5800 -24.7882 2.3239 -7.0004 13.1436 75.8674 12.8182 4.2273 18.8148 -23.4891 -32.2086 -10.6729 -4.0631 15.3237 -20.5301 -1262.0988 -443.3259 -382.7413 56.3742 -93.6665 33.7985 67.4428 -16.0020 51.7704 -197.1532 -318.9557 -129.9347 101.3581 -3.3182 -6.1531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184083 6.498E-9 4.98E-6 15.4842101,1.9783603,-17.4625704,3.1080166,-3.0431483,-11.8451189 C01 [X(B1F3H13O6)] -1.3253754 -0.5465143 0.1203782 0.000001274 -0.000013146 -0.000009315 0.000002574 0.000005872 0.000000758 -0.000001379 0.000001146 -0.000002501 -0.000004058 0.000005586 0.000004986 0.000003676 0.000005556 0.000005203 0.000010671 -0.000003634 -0.000005517 -0.000002900 0.000009208 -0.000001955 0.000002225 0.000003234 -0.000003467 -0.000004195 -0.000001403 0.000004312 -0.000003218 -0.000010154 0.000004657 0.000000382 0.000001095 -0.000004875 -0.000007823 0.000005264 0.000002525 0.000001866 -0.000000606 0.000002450 -0.000000457 -0.000013414 -0.000001616 -0.000002870 0.000006347 0.000002260 0.000003636 -0.000008416 -0.000002175 -0.000004701 0.000004883 0.000005065 -0.000004810 0.000004878 0.000002790 -0.000004370 0.000000341 -0.000002013 0.000007058 0.000004598 -0.000001367 0.000000750 -0.000006449 0.000004818 0.000003243 -0.000002109 0.000000241 0.000003427 0.000001324 -0.000005265 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization basicity/ CONF41 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; Optimization basicity/ CONF41 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/CONF41/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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4247 1.4212 1.4288 1.445 1.8337 1.4487 0.966 1.0521 0.9816 0.967 0.9733 0.9669 1.0355 1.0375 1.5099 1.0365 0.9707 1.5002 1.5034 0.967 0.9742 0.9719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.2536 108.4808 111.3242 108.3201 112.3638 107.9895 118.362 118.3002 112.6463 111.483 104.5294 104.201 107.0593 106.0802 109.036 108.7389 100.431 105.6388 111.699 111.5194 105.65 100.1532 111.5927 105.6211 100.7375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 9 1 4 1 22 9 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.7179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.9413 171.3372 170.5102 170.8715 176.3618 161.41 178.6702 179.9405 181.4293 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -59.0366 58.2996 176.9875 -167.1058 60.4141 71.2798 -61.2003 -48.1239 179.396 -52.4927 54.9561 17.3836 -99.5811 151.7307 34.766 28.4963 -81.9899 -79.5077 170.0061 79.0591 -31.1259 -172.7916 77.0234 120.2248 9.9723 -124.1508 125.5967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00125 0.00159 0.00224 0.00342 0.00514 0.00620 0.00650 0.01001 0.01231 0.01664 0.01948 0.02025 0.02212 0.02414 0.02469 0.02531 0.02688 0.02990 0.03256 0.03339 0.03771 0.03945 0.04278 0.04350 0.04452 0.04745 0.04813 0.05552 0.05784 0.06540 0.07153 0.07803 0.07997 0.08379 0.08751 0.08859 0.09266 0.09451 0.10268 0.13679 0.16384 0.19017 0.23055 0.25037 0.28154 0.30657 0.33314 0.34115 0.35178 0.38358 0.44443 0.45216 0.48080 0.49009 0.50427 0.50917 0.51957 0.52141 0.52172 0.52384 0.54963 0.85659 Angle between quadratic step and forces= 77.45 degrees. 1 2 0.00066543 0.00000023 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.69233 2.68571 2.70011 2.73073 3.46515 2.73762 1.82538 1.98822 1.85503 1.82733 1.83923 1.82715 1.95690 1.96055 2.85321 1.95874 1.83442 2.83490 2.84094 1.82729 1.84088 1.83664 1.88938 1.89335 1.94297 1.89054 1.96112 1.88477 2.06581 2.06473 1.96605 1.94575 1.82438 1.81865 1.86854 1.85145 1.90304 1.89785 1.75285 1.84374 1.94952 1.94638 1.84394 1.74800 1.94766 1.84344 1.75820 3.04940 2.79150 2.99040 2.97597 2.98227 3.07809 2.81714 3.11838 3.14055 3.16654 -1.03038 1.01752 3.08902 -2.91655 1.05442 1.24407 -1.06815 -0.83992 3.13105 -0.91617 0.95917 0.30340 -1.73802 2.64820 0.60678 0.49735 -1.43099 -1.38767 2.96717 1.37984 -0.54325 -3.01578 1.34431 2.09832 0.17405 -2.16684 2.19208 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00016 -0.00043 0.00000 0.00014 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00009 -0.00000 0.00024 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00012 0.00003 0.00003 -0.00002 -0.00003 -0.00000 -0.00003 -0.00006 0.00002 0.00001 -0.00006 0.00000 -0.00018 -0.00003 -0.00000 0.00006 -0.00007 0.00005 0.00015 0.00001 0.00003 0.00007 -0.00016 0.00004 0.00006 -0.00011 0.00007 -0.00006 -0.00006 -0.00021 -0.00023 -0.00021 -0.00032 -0.00035 -0.00034 -0.00037 -0.00029 -0.00032 0.00002 -0.00002 -0.00045 -0.00043 -0.00042 -0.00040 0.00020 0.00028 0.00021 0.00029 0.00009 0.00007 0.00006 0.00004 0.00110 0.00100 0.00109 0.00099 -0.00002 -0.00001 0.00003 -0.00001 -0.00016 -0.00043 0.00000 0.00014 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00009 -0.00000 0.00024 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00012 0.00003 0.00003 -0.00002 -0.00003 -0.00000 -0.00003 -0.00006 0.00002 0.00001 -0.00006 0.00000 -0.00018 -0.00003 -0.00000 0.00006 -0.00007 0.00005 0.00015 0.00001 0.00003 0.00007 -0.00016 0.00004 0.00006 -0.00011 0.00007 -0.00006 -0.00006 -0.00021 -0.00023 -0.00021 -0.00032 -0.00035 -0.00034 -0.00037 -0.00029 -0.00032 0.00002 -0.00002 -0.00045 -0.00043 -0.00042 -0.00040 0.00020 0.00028 0.00021 0.00029 0.00009 0.00007 0.00006 0.00004 0.00110 0.00100 0.00109 0.00099 2.69230 2.68570 2.70014 2.73071 3.46499 2.73718 1.82538 1.98836 1.85503 1.82733 1.83923 1.82715 1.95693 1.96056 2.85315 1.95865 1.83442 2.83514 2.84092 1.82730 1.84086 1.83664 1.88940 1.89338 1.94297 1.89050 1.96111 1.88478 2.06593 2.06476 1.96608 1.94573 1.82435 1.81865 1.86850 1.85139 1.90305 1.89786 1.75279 1.84375 1.94933 1.94635 1.84394 1.74806 1.94759 1.84349 1.75835 3.04942 2.79153 2.99047 2.97580 2.98231 3.07816 2.81703 3.11846 3.14049 3.16648 -1.03059 1.01729 3.08881 -2.91687 1.05407 1.24373 -1.06852 -0.84021 3.13073 -0.91615 0.95915 0.30295 -1.73845 2.64778 0.60638 0.49756 -1.43071 -1.38747 2.96745 1.37993 -0.54318 -3.01573 1.34435 2.09942 0.17505 -2.16575 2.19307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003487 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.783768e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5607328701 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) -0.0220906351 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424719 0.000000 1.421215 2.306106 0.000000 1.428838 2.315594 2.310417 0.000000 1.445038 2.369658 2.381346 2.324880 0.000000 2.484301 3.702823 3.069382 2.789380 1.448684 0.000000 2.806111 1.833678 3.114022 3.114066 4.088184 5.274301 0.000000 4.293621 4.096673 3.302650 4.909430 5.490114 6.368597 3.308820 0.000000 2.986095 3.209837 3.499440 1.884549 4.148322 4.650572 2.876606 4.894259 0.000000 4.419741 5.616328 4.846137 3.376432 4.411637 3.520703 6.420368 7.605960 4.128438 0.000000 3.477321 2.743344 3.540599 3.544997 4.857058 5.924192 0.981639 3.049923 2.826291 6.653240 0.000000 3.460136 3.004784 3.661939 3.105529 4.849506 5.747724 1.595627 3.700544 1.938826 5.958677 1.035548 0.000000 3.402576 4.687706 3.839671 3.413294 2.497023 1.052122 6.167232 7.121494 5.159233 3.040485 6.744206 6.466034 0.000000 3.414133 4.765687 3.780896 3.041738 2.913788 1.668967 6.016673 6.955879 4.580408 2.062267 6.470050 6.060148 1.036518 0.000000 3.464603 2.996122 3.106529 3.686061 4.871835 5.857074 1.593633 2.064374 3.185267 6.667699 1.037477 1.667054 6.646122 6.366793 0.000000 3.903169 5.219149 4.037109 4.097771 3.004144 1.647884 6.689098 7.225568 5.839261 3.632482 7.243867 7.036168 0.970733 1.631924 7.021676 0.000000 3.750504 3.727877 4.112108 2.812179 5.008285 5.592851 2.885347 4.832636 0.973278 4.956333 2.538222 1.509855 6.117890 5.523689 2.981516 6.771261 0.000000 4.326607 4.161016 4.899984 3.321094 5.472417 6.069828 3.336712 5.666087 1.545861 5.275330 3.057538 2.072263 6.581680 5.997555 3.708420 7.318284 0.966963 0.000000 3.747029 3.698812 2.810763 4.144558 5.046716 5.844008 2.872959 0.966983 4.006452 6.760739 2.532860 2.973357 6.548829 6.279034 1.503359 6.724268 3.956254 4.831934 0.000000 2.973222 3.178035 1.878409 3.512186 4.189123 4.929431 2.862366 1.546689 3.787812 6.089282 2.813950 3.157095 5.632815 5.418759 1.930125 5.775486 3.976810 4.873342 0.974150 0.000000 3.731862 5.024380 3.987420 2.853330 3.781192 2.910491 5.868040 6.791757 3.838107 0.966889 6.115778 5.517043 2.528279 1.500164 6.021496 3.027928 4.697947 5.171156 5.981864 5.259290 0.000000 3.015978 4.213378 3.387644 1.956178 3.342491 2.842774 4.944673 6.098236 2.884367 1.544529 5.182319 4.565063 2.814980 1.933490 5.152419 3.434532 3.769820 4.258456 5.259774 4.585750 0.971909 0.000000 2.023883 2.615402 2.636685 3.188128 0.965950 2.014127 4.384458 5.508463 4.941737 5.296678 5.209841 5.377107 3.023279 3.626164 5.156558 3.304881 5.741606 6.231563 5.226345 4.359727 4.623808 4.242735 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:.2872,-.7471,.4529;-.7775,-1.1078,1.3282;-.0718,-1.1322,-.8672;.4356,.6737,.4817;1.5375,-1.3351,.8763;2.763,-.8498,.2752;-2.4391,-.397,1.0177;-3.1448,-1.6155,-1.9765;-.9182,1.9847,.48;3.0421,2.5659,-.5312;-3.071,.1537,.5067;-2.6411,1.0957,.4912;3.6216,-.3909,-.1239;3.309,.5212,-.5044;-3.014,-.2228,-.4584;3.9604,-.9337,-.8539;-1.8155,2.3584,.4309;-1.9197,2.8922,1.2304;-2.6924,-.7755,-1.8189;-1.7532,-1.0022,-1.6946;2.6403,1.7898,-.9449;1.7695,1.6907,-.5248;1.5086,-2.3005,.8905; 1.1717378 0.5392090 0.4760019 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= 1.80D-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 -784.018408295890 -784.018408296 1 7.814154848283e+02 -3.225984342396e+03 9.700010963514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.90D+01 1.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D+00 1.64D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-02 1.64D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.91D-05 7.19D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.94D-08 1.97D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.92D-11 8.60D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.44D-14 2.70D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 8.93D-17 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.007 0.792 81.844 -1.154 0.472 74.358 75.933 0.888 78.172 -1.381 0.981 71.047 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3842.600S Wed Jun 28 21:52:41 2023 -24.66213 -24.65703 -24.65392 -19.19675 -19.19556 -19.15462 -19.15263 -19.15244 -19.13919 -6.87092 -1.21223 -1.17108 -1.16594 -1.09970 -1.09798 -1.04168 -1.04148 -1.03661 -1.02515 -0.59893 -0.59730 -0.58447 -0.58392 -0.58263 -0.55982 -0.55775 -0.55280 -0.53846 -0.51514 -0.51001 -0.45437 -0.44790 -0.44138 -0.43447 -0.42810 -0.41616 -0.41471 -0.40966 -0.40257 -0.39969 -0.38443 -0.37700 -0.35453 -0.35317 -0.34719 -0.33911 -0.01021 0.01268 0.01855 0.02848 0.06350 0.06874 0.07899 0.09475 0.10345 0.11310 0.12629 0.13403 0.13633 0.14176 0.14393 0.15221 0.15860 0.16542 0.16929 0.17046 0.17593 0.18251 0.18485 0.19492 0.20232 0.20839 0.21878 0.22364 0.22437 0.23804 0.24522 0.25162 0.25844 0.26371 0.27012 0.27213 0.27762 0.28465 0.29362 0.29716 0.30721 0.31078 0.33115 0.33367 0.33846 0.35044 0.36944 0.37244 0.39075 0.42273 0.43333 0.44314 0.46767 0.47445 0.47553 0.48622 0.49590 0.50083 0.50674 0.50779 0.51644 0.52480 0.53484 0.54732 0.55688 0.57076 0.59495 0.61464 0.62350 0.62582 0.64424 0.67281 0.67576 0.76628 0.88734 0.90975 0.93125 0.93593 0.94570 0.95292 0.95880 0.97857 0.98726 1.00708 1.01263 1.02284 1.03037 1.04371 1.06300 1.07228 1.08101 1.09840 1.10395 1.14462 1.17228 1.20367 1.20943 1.22042 1.25978 1.26591 1.28031 1.29396 1.30436 1.32868 1.33339 1.34998 1.36265 1.38699 1.39257 1.39778 1.41440 1.41916 1.42986 1.43141 1.44453 1.45276 1.46182 1.47809 1.49449 1.51574 1.56233 1.57192 1.58589 1.59724 1.61570 1.63585 1.65207 1.67217 1.70575 1.70659 1.72160 1.73825 1.79411 1.81697 1.83226 1.86077 1.91776 1.93589 1.97669 1.99255 1.99815 2.00244 2.01762 2.05190 2.09852 2.15569 2.17671 2.19130 2.20578 2.21594 2.25746 2.28413 2.33912 2.35270 2.36640 2.40450 2.44267 2.55728 2.59210 2.61361 2.62755 2.64435 2.67105 2.68470 2.70624 2.74083 2.75369 2.76843 2.79992 2.87026 3.09076 3.11301 3.11534 3.12717 3.13978 3.15218 3.16051 3.19115 3.22020 3.25130 3.25561 3.27655 3.28013 3.29068 3.31170 3.32196 3.45023 3.48208 3.50509 3.65614 3.68082 3.69157 3.76501 3.78440 3.79683 3.80404 3.81070 3.81941 3.83078 3.83498 3.85131 3.86160 3.87269 3.88238 3.90096 3.90535 3.91513 3.94267 3.95230 4.08206 4.20201 4.22229 4.35967 4.64472 4.66140 4.94564 4.94707 4.96279 5.00705 5.09668 5.14985 5.26327 5.33743 5.34803 5.38190 5.52298 5.59806 5.60073 5.61348 5.62860 5.65491 5.71977 5.77049 6.29289 6.31002 6.38376 6.42521 6.47364 6.54957 6.59261 6.60562 6.65637 14.53046 49.83399 49.83912 49.87181 49.87771 49.89811 49.94073 66.81421 66.83029 66.84125 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 1.113829 -0.468616 -0.485464 -0.525705 -0.798616 0.575243 0.378974 0.342921 0.361640 0.344240 -0.558007 0.505773 -0.604070 0.531295 0.504973 0.372433 -0.670302 0.345379 -0.663522 0.359175 -0.652237 0.351789 0.338877 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.113829 -0.468616 -0.485464 -0.525705 -0.459739 0.831712 0.874901 0.036717 0.038574 0.043792 1.00000 1.43813796e+00 -1.83894805e-02 -3.48210620e-02 8.00073719e+01 7.91858169e-01 8.18439849e+01 -1.15415151e+00 4.72236311e-01 7.43581854e+01 -15.7181 -6.4915 -0.0006 -0.0001 0.0014 18.9320 30.2856 37.9160 45.7959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0184083 4.092E-9 4.992E-6 0.1719796 0.1904774 -783.8279309 -783.8269867 -783.8936943 15.4842074,1.9783589,-17.4625663,3.1080151,-3.0431466,-11.8451185 C01 [X(B1F3H13O6)] -1.3253761 -0.546515 0.1203785 2.4250144 0.1413134 0.0252752 0.1356135 2.3514139 -0.0012197 0.1014267 0.0117682 2.2569786 -1.181616 -0.1762304 0.3499901 -0.159803 -0.7030652 0.0110879 0.3546525 0.0205218 -0.8728759 -0.874943 -0.0657803 -0.3374882 -0.0439245 -0.6410162 0.0287157 -0.3886662 0.0221108 -1.2063529 -0.858976 0.2462733 0.0459607 0.2535227 -1.3185567 0.0087953 0.0556713 -0.0015941 -0.595482 -1.5095695 -0.3521255 0.150407 -0.3759926 -1.1210405 -0.1174927 0.1404107 -0.1427372 -0.9626692 1.5924161 -0.0650129 -0.5783256 -0.097293 0.3395343 0.0621266 -0.6130077 0.0558631 0.7005629 0.581105 0.1685913 -0.0048885 0.2191409 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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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; 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/ CONF41 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 46 690.5607328701 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) -0.0220906351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424719 0.000000 1.421215 2.306106 0.000000 1.428838 2.315594 2.310417 0.000000 1.445038 2.369658 2.381346 2.324880 0.000000 2.484301 3.702823 3.069382 2.789380 1.448684 0.000000 2.806111 1.833678 3.114022 3.114066 4.088184 5.274301 0.000000 4.293621 4.096673 3.302650 4.909430 5.490114 6.368597 3.308820 0.000000 2.986095 3.209837 3.499440 1.884549 4.148322 4.650572 2.876606 4.894259 0.000000 4.419741 5.616328 4.846137 3.376432 4.411637 3.520703 6.420368 7.605960 4.128438 0.000000 3.477321 2.743344 3.540599 3.544997 4.857058 5.924192 0.981639 3.049923 2.826291 6.653240 0.000000 3.460136 3.004784 3.661939 3.105529 4.849506 5.747724 1.595627 3.700544 1.938826 5.958677 1.035548 0.000000 3.402576 4.687706 3.839671 3.413294 2.497023 1.052122 6.167232 7.121494 5.159233 3.040485 6.744206 6.466034 0.000000 3.414133 4.765687 3.780896 3.041738 2.913788 1.668967 6.016673 6.955879 4.580408 2.062267 6.470050 6.060148 1.036518 0.000000 3.464603 2.996122 3.106529 3.686061 4.871835 5.857074 1.593633 2.064374 3.185267 6.667699 1.037477 1.667054 6.646122 6.366793 0.000000 3.903169 5.219149 4.037109 4.097771 3.004144 1.647884 6.689098 7.225568 5.839261 3.632482 7.243867 7.036168 0.970733 1.631924 7.021676 0.000000 3.750504 3.727877 4.112108 2.812179 5.008285 5.592851 2.885347 4.832636 0.973278 4.956333 2.538222 1.509855 6.117890 5.523689 2.981516 6.771261 0.000000 4.326607 4.161016 4.899984 3.321094 5.472417 6.069828 3.336712 5.666087 1.545861 5.275330 3.057538 2.072263 6.581680 5.997555 3.708420 7.318284 0.966963 0.000000 3.747029 3.698812 2.810763 4.144558 5.046716 5.844008 2.872959 0.966983 4.006452 6.760739 2.532860 2.973357 6.548829 6.279034 1.503359 6.724268 3.956254 4.831934 0.000000 2.973222 3.178035 1.878409 3.512186 4.189123 4.929431 2.862366 1.546689 3.787812 6.089282 2.813950 3.157095 5.632815 5.418759 1.930125 5.775486 3.976810 4.873342 0.974150 0.000000 3.731862 5.024380 3.987420 2.853330 3.781192 2.910491 5.868040 6.791757 3.838107 0.966889 6.115778 5.517043 2.528279 1.500164 6.021496 3.027928 4.697947 5.171156 5.981864 5.259290 0.000000 3.015978 4.213378 3.387644 1.956178 3.342491 2.842774 4.944673 6.098236 2.884367 1.544529 5.182319 4.565063 2.814980 1.933490 5.152419 3.434532 3.769820 4.258456 5.259774 4.585750 0.971909 0.000000 2.023883 2.615402 2.636685 3.188128 0.965950 2.014127 4.384458 5.508463 4.941737 5.296678 5.209841 5.377107 3.023279 3.626164 5.156558 3.304881 5.741606 6.231563 5.226345 4.359727 4.623808 4.242735 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:.2872,-.7471,.4529;-.7775,-1.1078,1.3282;-.0718,-1.1322,-.8672;.4356,.6737,.4817;1.5375,-1.3351,.8763;2.763,-.8498,.2752;-2.4391,-.397,1.0177;-3.1448,-1.6155,-1.9765;-.9182,1.9847,.48;3.0421,2.5659,-.5312;-3.071,.1537,.5067;-2.6411,1.0957,.4912;3.6216,-.3909,-.1239;3.309,.5212,-.5044;-3.014,-.2228,-.4584;3.9604,-.9337,-.8539;-1.8155,2.3584,.4309;-1.9197,2.8922,1.2304;-2.6924,-.7755,-1.8189;-1.7532,-1.0022,-1.6946;2.6403,1.7898,-.9449;1.7695,1.6907,-.5248;1.5086,-2.3005,.8905; 1.1717378 0.5392090 0.4760019 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= 1.80D-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 -784.018408295886 -784.018408296 1 7.814154799924e+02 -3.225984339606e+03 9.700010983974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.400S Wed Jun 28 21:52:50 2023 -24.66213 -24.65703 -24.65392 -19.19675 -19.19556 -19.15462 -19.15263 -19.15244 -19.13919 -6.87092 -1.21223 -1.17108 -1.16594 -1.09970 -1.09798 -1.04168 -1.04148 -1.03661 -1.02515 -0.59893 -0.59730 -0.58447 -0.58392 -0.58263 -0.55982 -0.55775 -0.55280 -0.53846 -0.51514 -0.51001 -0.45437 -0.44790 -0.44138 -0.43447 -0.42810 -0.41616 -0.41471 -0.40966 -0.40257 -0.39969 -0.38443 -0.37700 -0.35453 -0.35317 -0.34719 -0.33911 -0.01021 0.01268 0.01855 0.02848 0.06350 0.06874 0.07899 0.09475 0.10345 0.11310 0.12629 0.13403 0.13633 0.14176 0.14393 0.15221 0.15860 0.16542 0.16929 0.17046 0.17593 0.18251 0.18485 0.19492 0.20232 0.20839 0.21878 0.22364 0.22437 0.23804 0.24522 0.25162 0.25844 0.26371 0.27012 0.27213 0.27762 0.28465 0.29362 0.29717 0.30721 0.31078 0.33115 0.33367 0.33846 0.35044 0.36944 0.37244 0.39075 0.42273 0.43333 0.44314 0.46767 0.47445 0.47553 0.48622 0.49590 0.50083 0.50674 0.50779 0.51644 0.52480 0.53484 0.54732 0.55688 0.57076 0.59495 0.61464 0.62350 0.62582 0.64424 0.67281 0.67576 0.76628 0.88734 0.90975 0.93125 0.93593 0.94570 0.95292 0.95880 0.97857 0.98726 1.00708 1.01263 1.02284 1.03037 1.04371 1.06300 1.07228 1.08101 1.09840 1.10395 1.14462 1.17228 1.20367 1.20943 1.22042 1.25978 1.26591 1.28031 1.29396 1.30436 1.32868 1.33339 1.34998 1.36265 1.38699 1.39257 1.39778 1.41440 1.41916 1.42986 1.43141 1.44453 1.45276 1.46182 1.47809 1.49449 1.51574 1.56233 1.57192 1.58589 1.59724 1.61570 1.63585 1.65207 1.67217 1.70575 1.70659 1.72160 1.73825 1.79411 1.81697 1.83226 1.86077 1.91776 1.93589 1.97669 1.99255 1.99815 2.00244 2.01762 2.05190 2.09852 2.15569 2.17671 2.19130 2.20578 2.21594 2.25746 2.28413 2.33912 2.35270 2.36640 2.40450 2.44267 2.55728 2.59210 2.61361 2.62755 2.64435 2.67105 2.68470 2.70624 2.74083 2.75369 2.76843 2.79992 2.87026 3.09076 3.11301 3.11534 3.12717 3.13978 3.15218 3.16051 3.19115 3.22020 3.25130 3.25561 3.27655 3.28013 3.29068 3.31170 3.32196 3.45023 3.48208 3.50509 3.65614 3.68082 3.69157 3.76501 3.78440 3.79683 3.80404 3.81070 3.81941 3.83078 3.83498 3.85131 3.86160 3.87269 3.88238 3.90096 3.90535 3.91513 3.94267 3.95230 4.08206 4.20201 4.22229 4.35968 4.64472 4.66140 4.94564 4.94707 4.96279 5.00705 5.09668 5.14985 5.26327 5.33743 5.34803 5.38190 5.52298 5.59806 5.60073 5.61348 5.62860 5.65491 5.71977 5.77049 6.29289 6.31002 6.38376 6.42521 6.47364 6.54957 6.59261 6.60562 6.65637 14.53046 49.83399 49.83912 49.87181 49.87771 49.89811 49.94073 66.81421 66.83029 66.84125 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 1.113829 -0.468616 -0.485464 -0.525704 -0.798617 0.575243 0.378973 0.342921 0.361640 0.344240 -0.558006 0.505773 -0.604071 0.531295 0.504972 0.372434 -0.670302 0.345379 -0.663522 0.359175 -0.652238 0.351789 0.338878 1.00000 3.6554 -0.0467 -0.0885 3.6567 -14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436 22.2081 2.5800 -24.7882 2.3239 -7.0004 13.1436 75.8674 12.8182 4.2273 18.8148 -23.4891 -32.2086 -10.6729 -4.0631 15.3237 -20.5301 -1262.0987 -443.3258 -382.7413 56.3742 -93.6665 33.7985 67.4428 -16.0020 51.7704 -197.1532 -318.9557 -129.9347 101.3581 -3.3181 -6.1531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF41 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184083 RMSD=5.498e-09 Dipole=-1.3253749,-0.546514,0.1203777 Quadrupole=15.4842118,1.9783602,-17.462572,3.1080181,-3.0431474,-11.84512 PG=C01 [X(B1F3H13O6)] 0 -0.0839793109 -0.8286563314 -0.4841164431 0 0.9926302488 -0.7995263565 -1.4167941586 0 0.4587731012 -1.0106278278 0.8167135865 0 -0.749051161 0.4354387384 -0.5204770419 0 -1.047588798 -1.8499113587 -0.8256273729 0 -2.333378777 -1.8316071431 -0.1584725393 0 2.2864607157 0.4838983431 -1.2138235881 0 3.5445231927 -0.2895580925 1.7471442419 0 0.0214069319 2.1527357663 -0.6143435851 0 -3.8156674604 1.2646420813 0.6234554837 0 2.6947225238 1.2452532381 -0.7476947974 0 1.9480792338 1.9621771812 -0.717624197 0 -3.2793001682 -1.7090235851 0.2855609345 0 -3.3076702293 -0.7340372865 0.6362274793 0 2.8303560305 0.9061571198 0.2233751565 0 -3.355470036 -2.314341332 1.0406181364 0 0.7179259962 2.8324827965 -0.6229983717 0 0.5762423497 3.3405705161 -1.4334239506 0 2.80591471 0.3186010237 1.6069456763 0 2.012324678 -0.2425269376 1.5412258513 0 -3.1346430868 0.7054623796 1.0214472425 0 -2.3115746709 0.9209618624 0.5516334703 0 -0.664086174 -2.7364570123 -0.8303470767 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; 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/ CONF41 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 46 690.5607328701 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) -0.0220906351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424719 0.000000 1.421215 2.306106 0.000000 1.428838 2.315594 2.310417 0.000000 1.445038 2.369658 2.381346 2.324880 0.000000 2.484301 3.702823 3.069382 2.789380 1.448684 0.000000 2.806111 1.833678 3.114022 3.114066 4.088184 5.274301 0.000000 4.293621 4.096673 3.302650 4.909430 5.490114 6.368597 3.308820 0.000000 2.986095 3.209837 3.499440 1.884549 4.148322 4.650572 2.876606 4.894259 0.000000 4.419741 5.616328 4.846137 3.376432 4.411637 3.520703 6.420368 7.605960 4.128438 0.000000 3.477321 2.743344 3.540599 3.544997 4.857058 5.924192 0.981639 3.049923 2.826291 6.653240 0.000000 3.460136 3.004784 3.661939 3.105529 4.849506 5.747724 1.595627 3.700544 1.938826 5.958677 1.035548 0.000000 3.402576 4.687706 3.839671 3.413294 2.497023 1.052122 6.167232 7.121494 5.159233 3.040485 6.744206 6.466034 0.000000 3.414133 4.765687 3.780896 3.041738 2.913788 1.668967 6.016673 6.955879 4.580408 2.062267 6.470050 6.060148 1.036518 0.000000 3.464603 2.996122 3.106529 3.686061 4.871835 5.857074 1.593633 2.064374 3.185267 6.667699 1.037477 1.667054 6.646122 6.366793 0.000000 3.903169 5.219149 4.037109 4.097771 3.004144 1.647884 6.689098 7.225568 5.839261 3.632482 7.243867 7.036168 0.970733 1.631924 7.021676 0.000000 3.750504 3.727877 4.112108 2.812179 5.008285 5.592851 2.885347 4.832636 0.973278 4.956333 2.538222 1.509855 6.117890 5.523689 2.981516 6.771261 0.000000 4.326607 4.161016 4.899984 3.321094 5.472417 6.069828 3.336712 5.666087 1.545861 5.275330 3.057538 2.072263 6.581680 5.997555 3.708420 7.318284 0.966963 0.000000 3.747029 3.698812 2.810763 4.144558 5.046716 5.844008 2.872959 0.966983 4.006452 6.760739 2.532860 2.973357 6.548829 6.279034 1.503359 6.724268 3.956254 4.831934 0.000000 2.973222 3.178035 1.878409 3.512186 4.189123 4.929431 2.862366 1.546689 3.787812 6.089282 2.813950 3.157095 5.632815 5.418759 1.930125 5.775486 3.976810 4.873342 0.974150 0.000000 3.731862 5.024380 3.987420 2.853330 3.781192 2.910491 5.868040 6.791757 3.838107 0.966889 6.115778 5.517043 2.528279 1.500164 6.021496 3.027928 4.697947 5.171156 5.981864 5.259290 0.000000 3.015978 4.213378 3.387644 1.956178 3.342491 2.842774 4.944673 6.098236 2.884367 1.544529 5.182319 4.565063 2.814980 1.933490 5.152419 3.434532 3.769820 4.258456 5.259774 4.585750 0.971909 0.000000 2.023883 2.615402 2.636685 3.188128 0.965950 2.014127 4.384458 5.508463 4.941737 5.296678 5.209841 5.377107 3.023279 3.626164 5.156558 3.304881 5.741606 6.231563 5.226345 4.359727 4.623808 4.242735 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:.2872,-.7471,.4529;-.7775,-1.1078,1.3282;-.0718,-1.1322,-.8672;.4356,.6737,.4817;1.5375,-1.3351,.8763;2.763,-.8498,.2752;-2.4391,-.397,1.0177;-3.1448,-1.6155,-1.9765;-.9182,1.9847,.48;3.0421,2.5659,-.5312;-3.071,.1537,.5067;-2.6411,1.0957,.4912;3.6216,-.3909,-.1239;3.309,.5212,-.5044;-3.014,-.2228,-.4584;3.9604,-.9337,-.8539;-1.8155,2.3584,.4309;-1.9197,2.8922,1.2304;-2.6924,-.7755,-1.8189;-1.7532,-1.0022,-1.6946;2.6403,1.7898,-.9449;1.7695,1.6907,-.5248;1.5086,-2.3005,.8905; 1.1717378 0.5392090 0.4760019 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= 1.80D-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 -784.018408295886 -784.018408296 1 7.814154799924e+02 -3.225984339606e+03 9.700010983974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1150.700S Wed Jun 28 21:55:34 2023 -24.66213 -24.65703 -24.65392 -19.19675 -19.19556 -19.15462 -19.15263 -19.15244 -19.13919 -6.87092 -1.21223 -1.17108 -1.16594 -1.09970 -1.09798 -1.04168 -1.04148 -1.03661 -1.02515 -0.59893 -0.59730 -0.58447 -0.58392 -0.58263 -0.55982 -0.55775 -0.55280 -0.53846 -0.51514 -0.51001 -0.45437 -0.44790 -0.44138 -0.43447 -0.42810 -0.41616 -0.41471 -0.40966 -0.40257 -0.39969 -0.38443 -0.37700 -0.35453 -0.35317 -0.34719 -0.33911 -0.01021 0.01268 0.01855 0.02848 0.06350 0.06874 0.07899 0.09475 0.10345 0.11310 0.12629 0.13403 0.13633 0.14176 0.14393 0.15221 0.15860 0.16542 0.16929 0.17046 0.17593 0.18251 0.18485 0.19492 0.20232 0.20839 0.21878 0.22364 0.22437 0.23804 0.24522 0.25162 0.25844 0.26371 0.27012 0.27213 0.27762 0.28465 0.29362 0.29717 0.30721 0.31078 0.33115 0.33367 0.33846 0.35044 0.36944 0.37244 0.39075 0.42273 0.43333 0.44314 0.46767 0.47445 0.47553 0.48622 0.49590 0.50083 0.50674 0.50779 0.51644 0.52480 0.53484 0.54732 0.55688 0.57076 0.59495 0.61464 0.62350 0.62582 0.64424 0.67281 0.67576 0.76628 0.88734 0.90975 0.93125 0.93593 0.94570 0.95292 0.95880 0.97857 0.98726 1.00708 1.01263 1.02284 1.03037 1.04371 1.06300 1.07228 1.08101 1.09840 1.10395 1.14462 1.17228 1.20367 1.20943 1.22042 1.25978 1.26591 1.28031 1.29396 1.30436 1.32868 1.33339 1.34998 1.36265 1.38699 1.39257 1.39778 1.41440 1.41916 1.42986 1.43141 1.44453 1.45276 1.46182 1.47809 1.49449 1.51574 1.56233 1.57192 1.58589 1.59724 1.61570 1.63585 1.65207 1.67217 1.70575 1.70659 1.72160 1.73825 1.79411 1.81697 1.83226 1.86077 1.91776 1.93589 1.97669 1.99255 1.99815 2.00244 2.01762 2.05190 2.09852 2.15569 2.17671 2.19130 2.20578 2.21594 2.25746 2.28413 2.33912 2.35270 2.36640 2.40450 2.44267 2.55728 2.59210 2.61361 2.62755 2.64435 2.67105 2.68470 2.70624 2.74083 2.75369 2.76843 2.79992 2.87026 3.09076 3.11301 3.11534 3.12717 3.13978 3.15218 3.16051 3.19115 3.22020 3.25130 3.25561 3.27655 3.28013 3.29068 3.31170 3.32196 3.45023 3.48208 3.50509 3.65614 3.68082 3.69157 3.76501 3.78440 3.79683 3.80404 3.81070 3.81941 3.83078 3.83498 3.85131 3.86160 3.87269 3.88238 3.90096 3.90535 3.91513 3.94267 3.95230 4.08206 4.20201 4.22229 4.35968 4.64472 4.66140 4.94564 4.94707 4.96279 5.00705 5.09668 5.14985 5.26327 5.33743 5.34803 5.38190 5.52298 5.59806 5.60073 5.61348 5.62860 5.65491 5.71977 5.77049 6.29289 6.31002 6.38376 6.42521 6.47364 6.54957 6.59261 6.60562 6.65637 14.53046 49.83399 49.83912 49.87181 49.87771 49.89811 49.94073 66.81421 66.83029 66.84125 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 1.113829 -0.468616 -0.485464 -0.525704 -0.798617 0.575243 0.378973 0.342921 0.361640 0.344240 -0.558006 0.505773 -0.604071 0.531295 0.504972 0.372434 -0.670302 0.345379 -0.663522 0.359175 -0.652238 0.351789 0.338878 1.00000 3.6554 -0.0467 -0.0885 3.6567 -14.1880 -33.8161 -61.1843 2.3239 -7.0004 13.1436 22.2081 2.5800 -24.7882 2.3239 -7.0004 13.1436 75.8674 12.8182 4.2273 18.8148 -23.4891 -32.2086 -10.6729 -4.0631 15.3237 -20.5301 -1262.0987 -443.3258 -382.7413 56.3742 -93.6665 33.7985 67.4428 -16.0020 51.7704 -197.1532 -318.9557 -129.9347 101.3581 -3.3181 -6.1531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF41 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184083 RMSD=5.498e-09 Dipole=-1.3253749,-0.546514,0.1203777 Quadrupole=15.4842118,1.9783602,-17.462572,3.1080181,-3.0431474,-11.84512 PG=C01 [X(B1F3H13O6)] 0 -0.0839793109 -0.8286563314 -0.4841164431 0 0.9926302488 -0.7995263565 -1.4167941586 0 0.4587731012 -1.0106278278 0.8167135865 0 -0.749051161 0.4354387384 -0.5204770419 0 -1.047588798 -1.8499113587 -0.8256273729 0 -2.333378777 -1.8316071431 -0.1584725393 0 2.2864607157 0.4838983431 -1.2138235881 0 3.5445231927 -0.2895580925 1.7471442419 0 0.0214069319 2.1527357663 -0.6143435851 0 -3.8156674604 1.2646420813 0.6234554837 0 2.6947225238 1.2452532381 -0.7476947974 0 1.9480792338 1.9621771812 -0.717624197 0 -3.2793001682 -1.7090235851 0.2855609345 0 -3.3076702293 -0.7340372865 0.6362274793 0 2.8303560305 0.9061571198 0.2233751565 0 -3.355470036 -2.314341332 1.0406181364 0 0.7179259962 2.8324827965 -0.6229983717 0 0.5762423497 3.3405705161 -1.4334239506 0 2.80591471 0.3186010237 1.6069456763 0 2.012324678 -0.2425269376 1.5412258513 0 -3.1346430868 0.7054623796 1.0214472425 0 -2.3115746709 0.9209618624 0.5516334703 0 -0.664086174 -2.7364570123 -0.8303470767 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:-.084,-.8287,-.4841;.9926,-.7995,-1.4168;.4588,-1.0106,.8167;-.7491,.4354,-.5205;-1.0476,-1.8499,-.8256;-2.3334,-1.8316,-.1585;2.2865,.4839,-1.2138;3.5445,-.2896,1.7471;.0214,2.1527,-.6143;-3.8157,1.2646,.6235;2.6947,1.2453,-.7477;1.9481,1.9622,-.7176;-3.2793,-1.709,.2856;-3.3077,-.734,.6362;2.8304,.9062,.2234;-3.3555,-2.3143,1.0406;.7179,2.8325,-.623;.5762,3.3406,-1.4334;2.8059,.3186,1.6069;2.0123,-.2425,1.5412;-3.1346,.7055,1.0214;-2.3116,.921,.5516;-.6641,-2.7365,-.8303; 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/ CONF41 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 46 690.5607328701 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) -0.0220906351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424719 0.000000 1.421215 2.306106 0.000000 1.428838 2.315594 2.310417 0.000000 1.445038 2.369658 2.381346 2.324880 0.000000 2.484301 3.702823 3.069382 2.789380 1.448684 0.000000 2.806111 1.833678 3.114022 3.114066 4.088184 5.274301 0.000000 4.293621 4.096673 3.302650 4.909430 5.490114 6.368597 3.308820 0.000000 2.986095 3.209837 3.499440 1.884549 4.148322 4.650572 2.876606 4.894259 0.000000 4.419741 5.616328 4.846137 3.376432 4.411637 3.520703 6.420368 7.605960 4.128438 0.000000 3.477321 2.743344 3.540599 3.544997 4.857058 5.924192 0.981639 3.049923 2.826291 6.653240 0.000000 3.460136 3.004784 3.661939 3.105529 4.849506 5.747724 1.595627 3.700544 1.938826 5.958677 1.035548 0.000000 3.402576 4.687706 3.839671 3.413294 2.497023 1.052122 6.167232 7.121494 5.159233 3.040485 6.744206 6.466034 0.000000 3.414133 4.765687 3.780896 3.041738 2.913788 1.668967 6.016673 6.955879 4.580408 2.062267 6.470050 6.060148 1.036518 0.000000 3.464603 2.996122 3.106529 3.686061 4.871835 5.857074 1.593633 2.064374 3.185267 6.667699 1.037477 1.667054 6.646122 6.366793 0.000000 3.903169 5.219149 4.037109 4.097771 3.004144 1.647884 6.689098 7.225568 5.839261 3.632482 7.243867 7.036168 0.970733 1.631924 7.021676 0.000000 3.750504 3.727877 4.112108 2.812179 5.008285 5.592851 2.885347 4.832636 0.973278 4.956333 2.538222 1.509855 6.117890 5.523689 2.981516 6.771261 0.000000 4.326607 4.161016 4.899984 3.321094 5.472417 6.069828 3.336712 5.666087 1.545861 5.275330 3.057538 2.072263 6.581680 5.997555 3.708420 7.318284 0.966963 0.000000 3.747029 3.698812 2.810763 4.144558 5.046716 5.844008 2.872959 0.966983 4.006452 6.760739 2.532860 2.973357 6.548829 6.279034 1.503359 6.724268 3.956254 4.831934 0.000000 2.973222 3.178035 1.878409 3.512186 4.189123 4.929431 2.862366 1.546689 3.787812 6.089282 2.813950 3.157095 5.632815 5.418759 1.930125 5.775486 3.976810 4.873342 0.974150 0.000000 3.731862 5.024380 3.987420 2.853330 3.781192 2.910491 5.868040 6.791757 3.838107 0.966889 6.115778 5.517043 2.528279 1.500164 6.021496 3.027928 4.697947 5.171156 5.981864 5.259290 0.000000 3.015978 4.213378 3.387644 1.956178 3.342491 2.842774 4.944673 6.098236 2.884367 1.544529 5.182319 4.565063 2.814980 1.933490 5.152419 3.434532 3.769820 4.258456 5.259774 4.585750 0.971909 0.000000 2.023883 2.615402 2.636685 3.188128 0.965950 2.014127 4.384458 5.508463 4.941737 5.296678 5.209841 5.377107 3.023279 3.626164 5.156558 3.304881 5.741606 6.231563 5.226345 4.359727 4.623808 4.242735 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:.2872,-.7471,.4529;-.7775,-1.1078,1.3282;-.0718,-1.1322,-.8672;.4356,.6737,.4817;1.5375,-1.3351,.8763;2.763,-.8498,.2752;-2.4391,-.397,1.0177;-3.1448,-1.6155,-1.9765;-.9182,1.9847,.48;3.0421,2.5659,-.5312;-3.071,.1537,.5067;-2.6411,1.0957,.4912;3.6216,-.3909,-.1239;3.309,.5212,-.5044;-3.014,-.2228,-.4584;3.9604,-.9337,-.8539;-1.8155,2.3584,.4309;-1.9197,2.8922,1.2304;-2.6924,-.7755,-1.8189;-1.7532,-1.0022,-1.6946;2.6403,1.7898,-.9449;1.7695,1.6907,-.5248;1.5086,-2.3005,.8905; 1.1717378 0.5392090 0.4760019 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= 5.65D-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 -784.023320324292 -784.056703106750 -0.033382782457 -784.056848462852 -0.000145356102 -784.056992564112 -0.000144101261 -784.056999914624 -0.000007350512 -784.057000698980 -0.000000784356 -784.057000719094 -0.000000020114 -784.057000726744 -0.000000007650 -784.057000726761 -0.000000000017 -784.057000727 9 7.812994568998e+02 -3.226207291447e+03 9.703014809005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1369S Wed Jun 28 21:58:26 2023 -24.66039 -24.65512 -24.65204 -19.19620 -19.19499 -19.15443 -19.15241 -19.15215 -19.13749 -6.86081 -1.20860 -1.16825 -1.16302 -1.09850 -1.09686 -1.04052 -1.04032 -1.03538 -1.02262 -0.59655 -0.59540 -0.58328 -0.58234 -0.58140 -0.55843 -0.55630 -0.55134 -0.53554 -0.51227 -0.50714 -0.45360 -0.44749 -0.44046 -0.43393 -0.42697 -0.41587 -0.41430 -0.40962 -0.40193 -0.39917 -0.38371 -0.37591 -0.35477 -0.35338 -0.34733 -0.33863 -0.01098 0.01241 0.01767 0.02757 0.06176 0.06658 0.07710 0.09249 0.10132 0.11148 0.12300 0.13056 0.13230 0.13835 0.14216 0.14929 0.15687 0.16225 0.16447 0.16864 0.17195 0.17656 0.17988 0.18845 0.19684 0.20571 0.21536 0.21638 0.22199 0.23209 0.23917 0.24258 0.25038 0.25510 0.26027 0.26409 0.27237 0.27709 0.28296 0.28668 0.29718 0.30048 0.31987 0.32578 0.32986 0.34024 0.35026 0.36008 0.37055 0.38829 0.40262 0.41204 0.42605 0.44149 0.44585 0.45023 0.46972 0.47683 0.47946 0.48612 0.48748 0.50212 0.50480 0.51145 0.51691 0.52381 0.52905 0.54571 0.55649 0.56585 0.56874 0.58049 0.60636 0.60780 0.62278 0.63500 0.65095 0.66607 0.67463 0.67995 0.68982 0.70383 0.71643 0.71876 0.73908 0.75143 0.77528 0.78237 0.78933 0.79746 0.80515 0.81104 0.82074 0.82989 0.83835 0.85153 0.85907 0.87399 0.88165 0.90373 0.91920 0.92499 0.93487 0.94281 0.96014 0.97292 0.97992 0.98677 0.99536 1.01053 1.01996 1.02755 1.03080 1.04393 1.05243 1.05955 1.07730 1.08859 1.09553 1.10051 1.10503 1.11077 1.13223 1.13881 1.14637 1.15694 1.16645 1.17610 1.18403 1.19888 1.21069 1.22410 1.22875 1.23423 1.24013 1.26377 1.26706 1.28226 1.28560 1.30347 1.30973 1.31973 1.32702 1.33083 1.34764 1.35872 1.36997 1.37031 1.37941 1.39110 1.40660 1.42516 1.43521 1.45208 1.46124 1.48105 1.48922 1.49300 1.50656 1.51725 1.52960 1.53361 1.54732 1.56136 1.58000 1.58734 1.60313 1.60574 1.61704 1.63073 1.63680 1.64312 1.66151 1.68706 1.69237 1.71978 1.73984 1.74503 1.76847 1.78387 1.79554 1.80950 1.82990 1.84037 1.85656 1.88454 1.91812 1.95252 1.95939 1.98093 1.99143 2.02999 2.05651 2.13389 2.15353 2.21041 2.24053 2.25909 2.26861 2.28538 2.28950 2.31679 2.33135 2.34491 2.49317 2.55043 2.57547 2.66818 2.69606 2.71401 2.72539 2.73972 2.75486 2.75990 2.76997 2.77269 2.78878 2.83032 2.83921 2.89373 2.90956 2.93969 2.99053 3.01442 3.03934 3.11779 3.12464 3.13978 3.15174 3.17049 3.18791 3.21309 3.27070 3.28038 3.29724 3.30367 3.32934 3.33409 3.35637 3.35861 3.37741 3.39481 3.40942 3.41149 3.41672 3.42868 3.44480 3.47089 3.47750 3.49750 3.52377 3.52604 3.54280 3.55901 3.60254 3.70077 3.70461 3.72618 3.75259 3.78440 3.81888 3.89286 3.90002 4.00076 4.00304 4.01052 4.06040 4.08226 4.09240 4.10133 4.10731 4.13092 4.14437 4.14795 4.15444 4.22991 4.26910 4.28179 4.29050 4.31860 4.32754 4.34455 4.37237 4.53551 4.57658 4.59699 4.60327 4.63115 4.65371 4.65951 4.67945 4.70047 4.72454 4.73444 4.75082 4.77059 4.78160 4.79256 4.81070 4.82588 4.82960 4.85098 4.89777 4.90407 4.92179 4.95773 4.96193 4.97103 4.98566 5.04518 5.05064 5.05423 5.06520 5.07830 5.08077 5.09947 5.10662 5.11325 5.13277 5.15144 5.16917 5.17232 5.19445 5.21329 5.22995 5.24379 5.26412 5.27242 5.27912 5.28535 5.29285 5.31067 5.35047 5.37871 5.39311 5.40718 5.41718 5.42892 5.43031 5.45005 5.48513 5.49422 5.52113 5.55540 5.57346 5.58016 5.60367 5.61525 5.62220 5.63357 5.63399 5.69074 5.70829 5.73306 5.73379 5.73784 5.77183 5.83909 5.84315 5.90679 5.92741 5.95376 6.16232 6.40747 6.43133 6.46879 6.53623 6.56292 6.60229 6.64040 6.64589 6.64840 6.66648 6.67216 6.69248 6.69661 6.70204 6.72999 6.74595 6.76015 6.78790 6.80329 6.85350 6.86712 6.92298 6.94643 6.97635 6.98322 6.98980 7.00734 7.02519 7.04923 7.06674 7.08508 7.10886 7.13465 7.14865 7.20485 7.31408 7.34795 7.37178 7.44099 7.46081 7.67120 8.04106 8.06085 14.35333 14.35881 14.37773 14.38520 14.38605 14.38847 14.39208 14.39371 14.39545 14.40267 14.41707 14.42689 14.44389 14.44620 14.45407 14.46408 14.47181 14.53830 14.65605 14.66134 14.66372 14.67549 14.80987 14.82374 14.90523 14.94312 14.97104 15.04293 15.04706 15.05424 16.00989 19.33650 19.34531 19.34866 19.36907 19.39454 19.40213 19.40270 19.41286 19.50333 19.52634 19.55810 19.57848 19.59858 19.62391 19.64274 49.95264 49.95752 50.00744 50.03004 50.04404 50.16430 66.97829 67.05244 67.06099 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 1.421002 -0.468017 -0.518240 -0.582574 -1.061923 0.705131 0.370404 0.305614 0.450855 0.304451 -0.657231 0.621081 -0.692555 0.648604 0.619544 0.314930 -0.769595 0.309120 -0.745338 0.424922 -0.727292 0.417388 0.309719 1.00000 3.5667 0.0917 -0.1920 3.5731 -12.8646 -33.8474 -60.5028 2.0295 -6.8079 12.5990 22.8737 1.8909 -24.7646 2.0295 -6.8079 12.5990 74.3499 13.1655 3.6008 18.0889 -21.9214 -32.5256 -10.6090 -3.6897 14.7881 -20.2799 -1234.3524 -443.7813 -379.7938 54.0042 -91.3075 31.3105 65.2695 -15.3555 49.5529 -196.3511 -313.8250 -129.6775 98.4510 -3.9561 -5.7438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF41 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0570007 RMSD=6.961e-09 Dipole=-1.311103,-0.4817357,0.1583232 Quadrupole=15.6876918,1.7817644,-17.4694562,3.6335223,-3.0870104,-11.4351973 PG=C01 [X(B1F3H13O6)] 0 -0.0839793109 -0.8286563314 -0.4841164431 0 0.9926302488 -0.7995263565 -1.4167941586 0 0.4587731012 -1.0106278278 0.8167135865 0 -0.749051161 0.4354387384 -0.5204770419 0 -1.047588798 -1.8499113587 -0.8256273729 0 -2.333378777 -1.8316071431 -0.1584725393 0 2.2864607157 0.4838983431 -1.2138235881 0 3.5445231927 -0.2895580925 1.7471442419 0 0.0214069319 2.1527357663 -0.6143435851 0 -3.8156674604 1.2646420813 0.6234554837 0 2.6947225238 1.2452532381 -0.7476947974 0 1.9480792338 1.9621771812 -0.717624197 0 -3.2793001682 -1.7090235851 0.2855609345 0 -3.3076702293 -0.7340372865 0.6362274793 0 2.8303560305 0.9061571198 0.2233751565 0 -3.355470036 -2.314341332 1.0406181364 0 0.7179259962 2.8324827965 -0.6229983717 0 0.5762423497 3.3405705161 -1.4334239506 0 2.80591471 0.3186010237 1.6069456763 0 2.012324678 -0.2425269376 1.5412258513 0 -3.1346430868 0.7054623796 1.0214472425 0 -2.3115746709 0.9209618624 0.5516334703 0 -0.664086174 -2.7364570123 -0.8303470767