Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF75 gas 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 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:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3948,-.6991,2.0727; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141986/Gau-14337.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141986/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF75 gas 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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.386 1.3707 1.4268 1.4948 1.5803 1.1655 0.9634 0.9963 1.218 0.9599 0.9615 0.9619 0.9635 1.0063 1.0183 1.0409 1.5187 1.56 1.4544 0.9614 0.9606 0.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 112.3914 108.4389 109.2138 110.223 108.0896 108.4061 119.5865 121.8709 116.424 114.3069 112.6163 110.1429 108.6482 111.1436 107.6861 112.119 119.5277 107.2934 122.0823 127.6511 108.1324 117.7714 118.0096 107.2668 107.3449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 13 11 13 4 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.8314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6979 179.8395 172.0767 174.0631 180.4987 180.559 178.0477 179.4576 177.1242 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -39.6525 83.7659 -158.1133 143.3838 -68.3826 20.8213 169.055 -98.6479 49.5858 123.0351 2.5439 -103.4407 17.5963 107.7065 -131.2565 175.6956 -35.139 -62.1088 87.0566 113.3328 -106.9573 -125.6992 14.0106 -104.4798 15.7072 134.9912 -104.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 657.7203788586 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= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 56 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00047 0.00105 0.00162 0.00227 0.00305 0.00382 0.00916 0.01110 0.01272 0.01650 0.01928 0.02191 0.02271 0.02639 0.02688 0.02949 0.03257 0.03422 0.04071 0.04211 0.04922 0.05400 0.05492 0.07019 0.07695 0.09210 0.10073 0.10862 0.11383 0.12152 0.12544 0.13286 0.13849 0.14456 0.15038 0.15503 0.15953 0.16040 0.16725 0.17013 0.20938 0.21183 0.24661 0.25867 0.28867 0.38772 0.39728 0.43314 0.45423 0.47660 0.48976 0.50029 0.54688 0.54741 0.54953 0.55160 0.55215 0.55483 0.56065 0.60805 0.68734 1.98311 -3.08118685e-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 2.64518 2.62230 2.70451 2.81557 3.08937 2.23927 1.82063 1.87353 2.28946 1.81957 1.82165 1.82102 1.82397 1.90884 1.90949 1.97504 2.94227 2.96262 2.74235 1.82103 1.82782 1.84016 1.93820 1.89192 1.92620 1.93479 1.89187 1.88017 2.14151 2.11486 2.01404 2.01938 2.00197 1.92445 1.90774 1.95624 1.88212 1.97807 2.16676 1.88031 2.22299 2.24016 1.89267 1.91446 2.16332 1.89857 1.89581 2.88227 3.10128 3.17796 2.94568 2.98903 3.15819 3.12745 3.09801 3.18252 3.08809 -0.72474 1.40679 -2.80914 2.04475 -1.65486 -0.08137 2.50221 -2.17598 0.40760 2.44510 0.31447 -1.94772 0.21041 1.76861 -2.35644 2.29140 -0.04148 -1.82872 2.12159 1.94424 -1.39690 -2.18015 0.76190 -2.25772 -0.02197 1.89442 -2.15302 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00001 -0.00000 0.00012 0.00003 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00008 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00002 -0.00007 -0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00010 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00023 -0.00024 -0.00023 -0.00027 -0.00021 -0.00026 -0.00020 -0.00026 -0.00020 0.00031 0.00033 -0.00001 -0.00001 -0.00007 -0.00008 0.00010 0.00014 0.00010 0.00013 -0.00000 0.00029 -0.00002 0.00027 -0.00021 -0.00019 -0.00021 -0.00018 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00008 0.00000 -0.00000 0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00012 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00002 0.00007 -0.00008 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00010 -0.00007 -0.00009 0.00042 0.00030 0.00040 0.00029 0.00041 0.00029 0.00026 0.00025 -0.00032 -0.00034 -0.00021 -0.00023 0.00023 0.00006 0.00026 0.00009 -0.00035 -0.00001 -0.00035 0.00000 -0.00016 -0.00024 -0.00018 -0.00027 0.00001 -0.00001 0.00001 0.00002 0.00010 -0.00006 0.00000 -0.00001 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00014 0.00005 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00003 -0.00004 0.00001 0.00012 -0.00013 -0.00000 0.00005 -0.00008 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00006 -0.00000 0.00000 -0.00034 -0.00031 -0.00032 0.00015 0.00010 0.00014 0.00009 0.00014 0.00009 0.00057 0.00058 -0.00033 -0.00035 -0.00028 -0.00030 0.00033 0.00019 0.00036 0.00022 -0.00036 0.00028 -0.00037 0.00027 -0.00037 -0.00043 -0.00039 -0.00045 2.64519 2.62229 2.70452 2.81559 3.08946 2.23921 1.82063 1.87352 2.28953 1.81956 1.82166 1.82102 1.82398 1.90883 1.90951 1.97508 2.94214 2.96268 2.74226 1.82104 1.82781 1.84017 1.93821 1.89193 1.92619 1.93479 1.89187 1.88016 2.14149 2.11484 2.01401 2.01940 2.00198 1.92448 1.90770 1.95626 1.88211 1.97807 2.16683 1.88030 2.22301 2.24011 1.89268 1.91458 2.16319 1.89857 1.89586 2.88219 3.10129 3.17798 2.94568 2.98904 3.15820 3.12747 3.09806 3.18252 3.08809 -0.72508 1.40647 -2.80946 2.04490 -1.65476 -0.08123 2.50230 -2.17583 0.40769 2.44567 0.31504 -1.94805 0.21006 1.76833 -2.35675 2.29173 -0.04128 -1.82836 2.12181 1.94388 -1.39662 -2.18051 0.76217 -2.25809 -0.02240 1.89403 -2.15347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001446 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.934011e-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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3998 1.3877 1.4312 1.4899 1.6348 1.185 0.9634 0.9914 1.2115 0.9629 0.964 0.9636 0.9652 1.0101 1.0105 1.0451 1.557 1.5678 1.4512 0.9636 0.9672 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.0507 108.399 110.3632 110.855 108.3964 107.7259 122.6997 121.1726 115.3958 115.7022 114.7043 110.2628 109.3055 112.0845 107.8378 113.3349 124.146 107.734 127.3678 128.3515 108.442 109.6905 123.9494 108.78 108.6219 -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 4 5 13 11 13 4 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.1419 -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 = 0.0 177.6902 182.0838 168.7752 171.259 180.9509 179.1896 177.5027 182.3451 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -41.5245 80.603 -160.9518 117.1556 -94.8164 -4.662 143.366 -124.6742 23.3537 140.0941 18.0176 -111.5961 12.0559 101.3338 -135.0142 131.2874 -2.3765 -104.7779 121.5583 111.3968 -80.0362 -124.9132 43.6538 -129.358 -1.259 108.5421 -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) -0.0195262271 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:.2201,-.6077,.3246;-.9784,-1.0738,.8417;.4473,-1.0546,-.9512;.1987,.8187,.351;1.3451,-1.0789,1.1887;-1.1334,1.5859,-.0157;2.3754,-1.3908,.7418;4.1095,-.6956,-2.7844;-3.1031,4.3848,1.3039;-3.594,-.5424,-1.3484;3.4397,-1.7173,.2478;3.5549,-2.6733,.2143;-2.052,1.8923,-.2497;-2.427,2.5102,.4677;3.5149,-1.3512,-.6866;-2.6426,1.046,-.3858;-2.9515,3.4622,1.5284;-3.635,3.204,2.1532;3.4311,-.7083,-2.1055;2.5741,-.6905,-2.5389;-3.361,-.2155,-.4742;-2.8112,-.8908,-.0523;1.3949,-.6991,2.0727; 0.000000 1.386020 0.000000 1.370731 2.290719 0.000000 1.426776 2.282041 2.294926 0.000000 1.494781 2.349267 2.320708 2.369994 0.000000 2.599921 2.798796 3.216536 1.580312 3.833350 0.000000 2.330810 3.370227 2.587831 3.126122 1.165540 4.663258 0.000000 4.980080 6.259284 4.111135 5.236286 4.855381 6.352871 3.990616 0.000000 6.076795 5.875721 6.875880 4.952437 7.046373 3.668070 7.980395 9.723487 0.000000 4.165378 3.452560 4.092979 4.373152 5.578468 3.515726 6.381434 7.837738 5.617120 0.000000 3.406337 4.504069 3.291082 4.116590 2.383350 5.647456 1.217987 3.269070 9.008829 7.307646 0.000000 3.924288 4.847994 3.692662 4.845338 2.893962 6.338303 1.820589 3.634743 9.763873 7.621686 0.963548 0.000000 3.426715 3.337911 3.927246 2.564965 4.736819 0.996273 5.600346 7.147510 3.119391 3.084235 6.590606 7.245567 0.000000 4.092532 3.883739 4.794027 3.125515 5.256433 1.661746 6.193194 7.973652 2.161108 3.738726 7.234523 7.919367 1.018310 0.000000 3.525743 4.754173 3.093226 4.096615 2.880759 5.539220 1.827658 2.276939 8.981141 7.185316 1.006320 1.600375 6.457694 7.179728 0.000000 3.381462 2.961382 3.778863 2.944004 4.784955 1.645065 5.691191 7.374123 3.770203 2.086779 6.710574 7.252767 1.040941 1.708438 6.614503 0.000000 5.298293 4.993971 6.172634 4.277578 6.260773 3.034804 7.248817 9.259857 0.961545 4.972396 8.325518 9.039053 2.536709 1.518693 8.359926 3.097947 0.000000 5.721453 5.203608 6.666228 4.861576 6.638921 3.685189 7.696056 9.978226 1.548690 5.128134 8.826212 9.486725 3.162299 2.186707 8.940665 3.476816 0.961393 0.000000 4.028130 5.316303 3.217974 4.337580 3.916679 5.519512 3.112471 0.959887 8.958735 7.067749 2.560461 3.042692 6.346021 7.162198 1.560014 6.551702 8.446012 9.130866 0.000000 3.707725 4.918839 2.678873 4.033768 3.944104 5.029243 3.360494 1.554985 8.529648 6.283651 3.093410 3.531810 5.771641 6.655372 2.180086 5.904621 8.019877 8.702592 0.960570 0.000000 3.690009 2.853958 3.928731 3.797589 5.065382 2.901347 5.980506 7.834308 4.938708 0.961903 7.001905 7.371901 2.491356 3.031356 6.972298 1.454432 4.207551 4.321049 7.002625 6.301855 0.000000 3.067761 2.047429 3.384252 3.484857 4.341719 2.991744 5.270861 7.443111 5.454858 1.553707 6.312522 6.616395 2.891523 3.461864 6.374517 1.972485 4.633145 4.723312 6.573892 5.935053 0.967590 0.000000 2.108140 2.699637 3.188721 2.588165 0.963414 3.996780 1.791947 5.564256 6.831386 6.051173 2.923792 3.466596 4.897899 5.242302 3.540235 5.038857 6.041742 6.367115 4.647944 4.759929 5.416507 4.716274 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:.4876,.3173,-.46;-.4042,1.2103,-1.0329;1.1341,.8489,.6255;-.2297,-.8563,-.0809;1.5185,-.066,-1.4723;-1.6731,-.7195,.5479;2.6324,-.2443,-1.1792;4.4243,-.944,2.3172;-4.9603,-2.3013,.1648;-2.4931,2.6076,1.3344;3.7912,-.4177,-.8465;4.361,.3201,-1.0901;-2.5636,-.4452,.9005;-3.3166,-.9189,.405;3.8493,-.5543,.1488;-2.631,.5903,.8183;-4.4232,-1.6666,-.3182;-4.9963,-1.236,-.9588;3.7261,-.7308,1.6939;3.0654,-.2061,2.1531;-2.6142,2.0248,.5788;-1.8938,2.2053,-.0414;1.2133,-.5998,-2.2141; 1.3778141 0.3707441 0.3601490 -24.78599 -24.77167 -24.76851 -19.33065 -19.30655 -19.30138 -19.29921 -19.29405 -19.28465 -6.99357 -1.33879 -1.29504 -1.28867 -1.23721 -1.21022 -1.19661 -1.18732 -1.17954 -1.16870 -0.74994 -0.74120 -0.73027 -0.72277 -0.71708 -0.71686 -0.70701 -0.69729 -0.66727 -0.64167 -0.63091 -0.59993 -0.58701 -0.56611 -0.55717 -0.55451 -0.54463 -0.53574 -0.52772 -0.52432 -0.51503 -0.50134 -0.49969 -0.49817 -0.49394 -0.48388 -0.47707 -0.13441 -0.12416 -0.10604 -0.09991 -0.07836 -0.05534 -0.04572 -0.03884 -0.03224 -0.01902 -0.00699 -0.00111 0.00310 0.00980 0.01593 0.02265 0.02772 0.03560 0.04970 0.05012 0.05432 0.06185 0.06416 0.07222 0.07618 0.08261 0.08621 0.09359 0.10535 0.11008 0.12221 0.12443 0.12830 0.13644 0.14128 0.15104 0.15501 0.16255 0.16796 0.17134 0.17618 0.18460 0.20239 0.20925 0.21686 0.23299 0.23579 0.23778 0.25401 0.26660 0.27567 0.30973 0.32271 0.34607 0.34683 0.35037 0.35688 0.36674 0.36877 0.37810 0.38199 0.39086 0.40118 0.40997 0.41843 0.43366 0.46128 0.46591 0.47987 0.49207 0.50240 0.51768 0.53533 0.63630 0.75260 0.76370 0.77745 0.79327 0.80051 0.80683 0.82572 0.83102 0.83630 0.85586 0.86300 0.86804 0.88377 0.89188 0.90086 0.90745 0.93791 0.94253 0.97284 1.02233 1.05780 1.07093 1.10025 1.10481 1.11833 1.13824 1.15303 1.15895 1.18337 1.19436 1.20025 1.22078 1.23374 1.23991 1.24726 1.26383 1.27087 1.27848 1.28916 1.30237 1.31288 1.32062 1.33246 1.34238 1.36399 1.37223 1.38396 1.41394 1.42876 1.44662 1.45113 1.47295 1.51380 1.52958 1.55368 1.57439 1.58597 1.62297 1.65744 1.70726 1.73065 1.77659 1.80509 1.82083 1.83131 1.85253 1.86324 1.87794 1.91220 1.91863 1.93338 1.93982 1.96973 1.99263 2.00261 2.08785 2.09749 2.10092 2.15893 2.17929 2.20535 2.23730 2.25958 2.28971 2.33084 2.38666 2.40390 2.41840 2.45762 2.49510 2.50344 2.58069 2.58645 2.61345 2.63088 2.71651 2.95925 2.96676 2.98231 2.98434 3.00125 3.00638 3.01520 3.05898 3.09846 3.11082 3.12971 3.14012 3.14209 3.17511 3.18200 3.20639 3.34728 3.44760 3.49754 3.51948 3.54632 3.56668 3.63961 3.64921 3.65657 3.67626 3.67790 3.68791 3.69539 3.70184 3.70906 3.72037 3.73502 3.74178 3.75316 3.77807 3.79660 3.86529 3.91264 3.97088 4.13141 4.14314 4.26691 4.51851 4.53750 4.78055 4.79438 4.81112 4.85423 4.88416 4.90649 5.11899 5.14827 5.21769 5.22226 5.36233 5.45868 5.46502 5.49797 5.56476 5.60671 5.68682 5.84319 6.16885 6.19044 6.23828 6.27595 6.31207 6.35488 6.41902 6.45807 6.52044 14.42661 49.68758 49.71145 49.72062 49.74511 49.76293 49.77791 66.70446 66.71139 66.71634 1-A. -2.0767 -0.8671 1.4552 2.6800 29.5705 -48.0777 -41.8106 9.2114 4.8830 3.7769 49.6764 -27.9717 -21.7047 9.2114 4.8830 3.7769 -68.3972 14.0189 13.1331 -48.5682 -70.4617 27.3004 35.9935 -3.6661 17.1847 -21.6528 -536.9414 -357.7510 -277.9285 441.4323 257.7859 30.2938 24.9887 86.6526 17.8968 -316.7472 -269.1190 -117.2718 -51.3252 -40.1992 -38.6326 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; 0.000000 1.399771 0.000000 1.387662 2.297906 0.000000 1.431163 2.296127 2.321177 0.000000 1.489936 2.372910 2.334629 2.359359 0.000000 2.692368 2.918422 3.298265 1.634822 3.906344 0.000000 2.334910 3.267203 2.560939 3.302365 1.184971 4.869333 0.000000 4.701530 5.727153 3.554608 5.413322 4.696733 6.492926 3.902014 0.000000 6.367937 6.322903 7.045174 5.150619 7.373059 3.756403 8.424797 10.038495 0.000000 4.331529 3.373421 4.529098 4.497140 5.670684 3.641369 6.486563 7.751585 5.636206 0.000000 3.396998 4.319787 3.221133 4.369647 2.395961 5.914736 1.211532 3.290119 9.513201 7.405676 0.000000 3.990082 4.677942 3.847616 5.102323 2.944889 6.620494 1.837628 3.790937 10.238906 7.760602 0.965206 0.000000 3.500941 3.436514 3.997136 2.605452 4.796122 0.991430 5.765467 7.204701 3.195412 3.163515 6.803872 7.474752 0.000000 4.252224 4.144897 4.904930 3.201770 5.409894 1.660498 6.448727 8.100905 2.244629 3.758302 7.535238 8.213242 1.010456 0.000000 3.497310 4.484786 2.913367 4.463731 2.888797 5.896555 1.826417 2.293093 9.562971 7.284389 1.010115 1.611400 6.742844 7.551675 0.000000 3.444611 2.993953 3.925777 2.948301 4.808866 1.646232 5.778133 7.296004 3.852788 2.143941 6.818759 7.385588 1.045145 1.717551 6.762828 0.000000 5.600258 5.464968 6.378096 4.447137 6.586773 3.089443 7.675747 9.527029 0.963977 4.962911 8.798195 9.481627 2.566622 1.556982 8.898131 3.144483 0.000000 6.004554 5.737032 6.921545 4.920627 6.878624 3.711515 8.016076 10.176491 1.556849 5.297230 9.179732 9.811457 3.255048 2.274658 9.370076 3.656777 0.963650 0.000000 3.901819 4.862955 2.801826 4.773249 3.868300 5.924210 3.083285 0.962874 9.578770 7.060377 2.565589 3.056397 6.653904 7.556326 1.567753 6.667734 8.998752 9.593481 0.000000 3.306681 4.243884 2.046245 4.113313 3.621217 5.110442 3.115018 1.565861 8.750529 6.202252 2.971426 3.556224 5.785058 6.713078 2.101254 5.789823 8.185166 8.810187 0.967240 0.000000 3.663517 2.709948 4.102762 3.705554 4.970603 2.872129 5.885761 7.517654 5.057551 0.963641 6.890518 7.289932 2.488401 3.059617 6.859963 1.451188 4.296288 4.598848 6.794142 5.954989 0.000000 2.973020 1.847035 3.470945 3.331750 4.193514 2.953993 5.069254 6.913006 5.689755 1.575127 6.060789 6.400393 2.895258 3.565506 6.078152 1.989137 4.867843 5.138011 6.125365 5.350415 0.973772 0.000000 2.092691 2.895592 3.132267 2.430554 0.963434 3.978047 1.822801 5.405081 7.138665 6.136289 2.952105 3.506927 4.900560 5.356967 3.573211 5.036196 6.357520 6.574675 4.644942 4.428994 5.340989 4.638965 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:.5504,-.1059,-.3763;-.0908,.7761,-1.254;1.2323,.5853,.6151;-.4357,-.9729,.1933;1.5274,-.9539,-1.1153;-1.9015,-.441,.6844;2.6872,-.902,-.8781;4.2944,.4401,2.4145;-5.4667,-1.5305,1.1457;-2.4722,2.9967,-.3721;3.8615,-.8351,-.5873;4.4243,-.4473,-1.2688;-2.7271,.0855,.8395;-3.5616,-.4519,.6502;3.9797,-.3226,.275;-2.6604,.9603,.2715;-4.8659,-1.2749,.4365;-5.2932,-1.4867,-.4008;3.87,.569,1.5599;2.9458,.8112,1.7106;-2.3865,2.0701,-.6225;-1.5115,1.9345,-1.0276;1.197,-1.8133,-1.399; 1.5468254 0.3502198 0.3396691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 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= 2.44D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -8.17055407e-01 -3.41132535e-01 5.72513434e-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 0.004037532 -0.002659347 0.002955314 -0.009423470 -0.000765443 0.001748756 0.003869402 -0.002168272 -0.006555178 0.000548008 0.005888115 0.000986509 0.001235920 0.000152982 0.001754915 -0.000345028 0.000683440 -0.000109662 -0.002448080 0.000604496 0.000085714 0.002402324 0.000692333 -0.002465875 -0.000265483 0.003481963 -0.000169199 -0.002055553 -0.001439928 -0.002347797 0.002297754 -0.000222197 -0.001167828 0.000957233 -0.001669737 0.000211429 0.000274679 0.000621221 0.000293968 0.000913958 -0.001246469 -0.001519793 0.000392635 -0.000752201 0.001241827 0.000387227 0.001183773 0.000277007 0.000835481 -0.000975551 -0.000931144 -0.001943443 -0.000555091 0.002712216 0.000693796 -0.000008629 0.001859637 -0.004151480 0.000212935 -0.001475132 0.000053423 0.001633850 0.000221308 0.002895166 -0.003173130 0.002299610 -0.001162000 0.000480887 0.000093396 0.009423470 0.002271702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901725454757 -783.901726127576 -0.000000672819 -783.901726129951 -0.000000002376 -783.901726133501 -0.000000003549 -783.901726133580 -0.000000000080 -783.901726134 5 7.815415933878e+02 -3.157881120115e+03 9.370398712301e+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) PT34206.900S Wed Jun 28 22:15:38 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 0.932096 -0.376634 -0.371294 -0.387893 -0.773020 0.372866 0.598584 0.331280 0.325250 0.310010 -0.647533 0.316588 -0.621006 0.537613 0.496112 0.491284 -0.605311 0.315593 -0.621384 0.316614 -0.569384 0.331391 0.298178 1.00000 -24.79165 -24.77708 -24.77704 -19.33834 -19.30499 -19.30312 -19.29828 -19.29391 -19.27473 -7.00397 -1.34148 -1.30013 -1.29285 -1.24239 -1.21119 -1.19085 -1.18122 -1.17938 -1.16081 -0.75683 -0.74541 -0.73471 -0.72918 -0.71758 -0.71328 -0.70490 -0.68974 -0.66827 -0.64524 -0.63673 -0.59736 -0.58828 -0.56462 -0.55988 -0.55656 -0.54600 -0.53751 -0.53197 -0.52684 -0.52191 -0.50637 -0.50172 -0.49526 -0.49104 -0.48639 -0.46901 -0.13331 -0.12213 -0.10310 -0.09557 -0.07945 -0.05557 -0.04314 -0.04275 -0.03116 -0.01929 -0.00413 0.00118 0.00362 0.01347 0.01819 0.02336 0.02703 0.03425 0.04301 0.04886 0.05806 0.06025 0.06977 0.07200 0.07704 0.07956 0.08362 0.09448 0.10286 0.10621 0.10943 0.12594 0.13000 0.13634 0.14125 0.14442 0.14842 0.15894 0.16726 0.17095 0.17798 0.18574 0.19290 0.20225 0.22167 0.22418 0.22542 0.23540 0.25181 0.26949 0.28253 0.31055 0.33289 0.33690 0.33792 0.34482 0.36364 0.36693 0.37380 0.37745 0.38271 0.39103 0.39980 0.41043 0.41840 0.43186 0.44614 0.47080 0.48180 0.49197 0.50049 0.51694 0.52972 0.64192 0.74485 0.76176 0.77050 0.78446 0.79511 0.81050 0.82543 0.83338 0.83636 0.85472 0.87087 0.87686 0.88674 0.88877 0.90976 0.91680 0.92548 0.93727 0.97148 1.04114 1.05999 1.07746 1.09400 1.10239 1.13111 1.14482 1.16100 1.17349 1.17797 1.19468 1.20937 1.21943 1.22772 1.24260 1.25184 1.26093 1.27148 1.27944 1.28620 1.29944 1.30562 1.31545 1.32550 1.32798 1.33842 1.35594 1.36633 1.38786 1.41219 1.42922 1.45104 1.46748 1.50271 1.51343 1.53030 1.60416 1.61599 1.63053 1.65506 1.72446 1.73980 1.77577 1.80855 1.82921 1.85181 1.86610 1.87860 1.88858 1.89458 1.90805 1.91860 1.92842 1.95163 2.03794 2.06846 2.08365 2.09461 2.11293 2.13847 2.17635 2.19178 2.22770 2.25094 2.29987 2.32085 2.36937 2.39403 2.42860 2.47192 2.50547 2.51999 2.54720 2.57822 2.60282 2.62560 2.69837 2.90381 2.96484 2.97096 2.97569 2.99758 3.00427 3.03131 3.04660 3.08209 3.11687 3.13490 3.14629 3.14997 3.16065 3.19131 3.20766 3.33995 3.48243 3.50225 3.52637 3.56227 3.57217 3.63550 3.64493 3.65524 3.67123 3.67889 3.68514 3.69388 3.69593 3.70289 3.70996 3.73240 3.73727 3.75262 3.76603 3.78062 3.85279 3.86407 3.95636 4.09636 4.11908 4.24575 4.51521 4.54558 4.76929 4.80468 4.81242 4.84560 4.87593 4.88242 5.12052 5.13944 5.20452 5.21286 5.35780 5.46145 5.47864 5.49594 5.54801 5.58121 5.67199 5.81223 6.15433 6.19536 6.22342 6.27629 6.28411 6.34506 6.44611 6.47111 6.52560 14.40916 49.68053 49.71353 49.72235 49.74343 49.75677 49.77260 66.68966 66.69604 66.70873 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 1.036553 -0.397347 -0.425979 -0.432996 -0.802724 0.366317 0.602411 0.323473 0.328182 0.323886 -0.625503 0.317504 -0.603274 0.555546 0.468557 0.492274 -0.634358 0.323586 -0.613765 0.332887 -0.601294 0.342523 0.323540 1.00000 -1.37381175e+00 -4.46953286e-01 2.86499255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4919 -1.1360 0.7282 3.7435 30.1663 -43.0681 -47.1781 5.1961 -1.8214 3.5671 50.1930 -23.0414 -27.1515 5.1961 -1.8214 3.5671 -148.4634 28.6232 22.9150 -50.5982 -70.8252 34.6944 34.6972 -7.6441 -9.3022 14.6949 -543.0434 -283.3968 -269.0883 460.3632 -93.0677 -66.8488 -0.6209 65.3074 16.6679 -394.6362 -260.0904 -108.1520 -9.6032 -14.0609 36.1254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9017261 9.904E-9 5.209E-6 15.9931531,-2.5530157,-13.4401375,-26.6082844,-8.6663089,8.1230311 C01 [X(B1F3H13O6)] -0.8506301 1.1449533 0.3670398 -0.000000577 0.000006520 -0.000008088 -0.000006325 -0.000002320 -0.000001838 -0.000001121 -0.000001884 0.000000598 -0.000000329 0.000002049 0.000004428 0.000013491 -0.000010083 0.000008507 -0.000002789 -0.000000387 -0.000003607 -0.000003063 0.000003002 -0.000001328 0.000002514 -0.000003651 0.000003675 -0.000002550 0.000003347 0.000003091 0.000000659 0.000001145 -0.000002069 -0.000006116 0.000006519 0.000010980 0.000002070 -0.000002706 -0.000004185 0.000009831 0.000001967 0.000001447 -0.000007348 0.000005959 0.000002575 0.000005781 -0.000004123 -0.000008409 0.000000563 -0.000002234 -0.000000219 0.000008191 -0.000014030 -0.000010241 -0.000003290 0.000005729 0.000002689 -0.000004154 0.000006047 -0.000003377 -0.000000606 -0.000002811 0.000000971 -0.000007008 0.000000616 0.000005113 0.000006731 -0.000003182 0.000000405 -0.000004554 0.000004509 -0.000001117 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF75 gas 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; Optimization basicity/ CONF75 gas 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/gas/CONF75/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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3998 1.3877 1.4312 1.4899 1.6348 1.185 0.9634 0.9914 1.2115 0.9629 0.964 0.9636 0.9652 1.0101 1.0105 1.0451 1.557 1.5678 1.4512 0.9636 0.9672 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.0507 108.399 110.3632 110.855 108.3964 107.7259 122.6997 121.1726 115.3958 115.7022 114.7043 110.2628 109.3055 112.0845 107.8378 113.3349 124.146 107.734 127.3678 128.3515 108.442 109.6905 123.9494 108.78 108.6219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 13 11 13 4 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.1419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6902 182.0838 168.7752 171.259 180.9509 179.1896 177.5027 182.3451 176.9346 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -41.5245 80.603 -160.9518 117.1556 -94.8164 -4.662 143.366 -124.6742 23.3537 140.0941 18.0176 -111.5961 12.0559 101.3338 -135.0142 131.2874 -2.3765 -104.7779 121.5583 111.3968 -80.0362 -124.9132 43.6538 -129.358 -1.259 108.5421 -123.3588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00013 0.00039 0.00070 0.00081 0.00130 0.00143 0.00188 0.00252 0.00440 0.00551 0.01031 0.01071 0.01125 0.01239 0.01685 0.01766 0.02110 0.02168 0.02315 0.02381 0.02661 0.02985 0.03065 0.03295 0.03688 0.03751 0.04098 0.04396 0.04526 0.05616 0.05628 0.06364 0.07647 0.07751 0.08307 0.08419 0.08838 0.09377 0.10138 0.10379 0.10430 0.13816 0.15323 0.18776 0.24392 0.26349 0.27681 0.28964 0.33669 0.39556 0.39724 0.39915 0.43308 0.48956 0.51892 0.52915 0.53345 0.53458 0.53566 0.53755 0.53880 0.61941 1.10141 Angle between quadratic step and forces= 84.19 degrees. 1 2 3 0.00117972 0.00000156 0.00000000 0.00000075 0.00000022 0.00000022 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 2.64518 2.62230 2.70451 2.81557 3.08937 2.23927 1.82063 1.87353 2.28946 1.81957 1.82165 1.82102 1.82397 1.90884 1.90949 1.97504 2.94227 2.96262 2.74235 1.82103 1.82782 1.84016 1.93820 1.89192 1.92620 1.93479 1.89187 1.88017 2.14151 2.11486 2.01404 2.01938 2.00197 1.92445 1.90774 1.95624 1.88212 1.97807 2.16676 1.88031 2.22299 2.24016 1.89267 1.91446 2.16332 1.89857 1.89581 2.88227 3.10128 3.17796 2.94568 2.98903 3.15819 3.12745 3.09801 3.18252 3.08809 -0.72474 1.40679 -2.80914 2.04475 -1.65486 -0.08137 2.50221 -2.17598 0.40760 2.44510 0.31447 -1.94772 0.21041 1.76861 -2.35644 2.29140 -0.04148 -1.82872 2.12159 1.94424 -1.39690 -2.18015 0.76190 -2.25772 -0.02197 1.89442 -2.15302 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 -0.00001 -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 0.00001 -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 -0.00010 -0.00017 -0.00011 0.00049 0.00061 -0.00189 0.00003 -0.00008 0.00201 -0.00001 0.00001 0.00001 -0.00002 -0.00025 0.00006 0.00008 -0.00033 0.00116 -0.00014 0.00001 -0.00004 0.00002 0.00007 0.00018 -0.00022 0.00016 0.00012 -0.00033 0.00005 -0.00047 -0.00023 -0.00058 0.00045 0.00035 -0.00016 0.00006 0.00001 0.00000 0.00002 -0.00004 0.00016 0.00005 -0.00004 0.00024 -0.00032 -0.00005 -0.00000 -0.00044 0.00031 0.00004 -0.00015 0.00014 -0.00003 -0.00006 0.00004 -0.00012 0.00002 -0.00069 -0.00039 -0.00034 -0.00126 -0.00385 -0.00129 -0.00387 -0.00136 -0.00395 0.00140 0.00146 -0.00084 -0.00035 0.00161 0.00210 0.00113 0.00077 0.00185 0.00149 -0.00060 0.00044 -0.00053 0.00051 -0.00074 -0.00106 -0.00088 -0.00121 -0.00010 -0.00017 -0.00011 0.00049 0.00061 -0.00189 0.00003 -0.00008 0.00201 -0.00001 0.00001 0.00001 -0.00002 -0.00025 0.00006 0.00008 -0.00033 0.00116 -0.00014 0.00001 -0.00004 0.00002 0.00007 0.00018 -0.00022 0.00016 0.00012 -0.00033 0.00005 -0.00047 -0.00023 -0.00058 0.00045 0.00035 -0.00016 0.00006 0.00001 0.00000 0.00002 -0.00004 0.00016 0.00005 -0.00004 0.00024 -0.00032 -0.00005 -0.00000 -0.00044 0.00031 0.00004 -0.00015 0.00014 -0.00003 -0.00006 0.00004 -0.00012 0.00002 -0.00069 -0.00039 -0.00034 -0.00126 -0.00385 -0.00129 -0.00387 -0.00136 -0.00395 0.00140 0.00146 -0.00084 -0.00035 0.00161 0.00210 0.00113 0.00077 0.00185 0.00149 -0.00060 0.00044 -0.00053 0.00051 -0.00074 -0.00106 -0.00088 -0.00121 2.64509 2.62213 2.70440 2.81606 3.08997 2.23738 1.82065 1.87345 2.29147 1.81956 1.82166 1.82103 1.82396 1.90859 1.90954 1.97512 2.94194 2.96379 2.74220 1.82104 1.82778 1.84018 1.93827 1.89210 1.92598 1.93495 1.89200 1.87984 2.14157 2.11439 2.01381 2.01881 2.00242 1.92479 1.90758 1.95631 1.88213 1.97807 2.16678 1.88027 2.22315 2.24021 1.89263 1.91471 2.16300 1.89852 1.89581 2.88183 3.10159 3.17801 2.94553 2.98917 3.15815 3.12739 3.09805 3.18240 3.08811 -0.72543 1.40640 -2.80948 2.04349 -1.65870 -0.08265 2.49834 -2.17734 0.40365 2.44650 0.31593 -1.94856 0.21006 1.77022 -2.35434 2.29253 -0.04070 -1.82687 2.12308 1.94364 -1.39645 -2.18068 0.76241 -2.25846 -0.02304 1.89353 -2.15423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003755 0.001179 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.606152e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 655.4174845513 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) -0.0195551876 0.000000 1.399771 0.000000 1.387662 2.297906 0.000000 1.431163 2.296127 2.321177 0.000000 1.489936 2.372910 2.334629 2.359359 0.000000 2.692368 2.918422 3.298265 1.634822 3.906344 0.000000 2.334910 3.267203 2.560939 3.302365 1.184971 4.869333 0.000000 4.701530 5.727153 3.554608 5.413322 4.696733 6.492926 3.902014 0.000000 6.367937 6.322903 7.045174 5.150619 7.373059 3.756403 8.424797 10.038495 0.000000 4.331529 3.373421 4.529098 4.497140 5.670684 3.641369 6.486563 7.751585 5.636206 0.000000 3.396998 4.319787 3.221133 4.369647 2.395961 5.914736 1.211532 3.290119 9.513201 7.405676 0.000000 3.990082 4.677942 3.847616 5.102323 2.944889 6.620494 1.837628 3.790937 10.238906 7.760602 0.965206 0.000000 3.500941 3.436514 3.997136 2.605452 4.796122 0.991430 5.765467 7.204701 3.195412 3.163515 6.803872 7.474752 0.000000 4.252224 4.144897 4.904930 3.201770 5.409894 1.660498 6.448727 8.100905 2.244629 3.758302 7.535238 8.213242 1.010456 0.000000 3.497310 4.484786 2.913367 4.463731 2.888797 5.896555 1.826417 2.293093 9.562971 7.284389 1.010115 1.611400 6.742844 7.551675 0.000000 3.444611 2.993953 3.925777 2.948301 4.808866 1.646232 5.778133 7.296004 3.852788 2.143941 6.818759 7.385588 1.045145 1.717551 6.762828 0.000000 5.600258 5.464968 6.378096 4.447137 6.586773 3.089443 7.675747 9.527029 0.963977 4.962911 8.798195 9.481627 2.566622 1.556982 8.898131 3.144483 0.000000 6.004554 5.737032 6.921545 4.920627 6.878624 3.711515 8.016076 10.176491 1.556849 5.297230 9.179732 9.811457 3.255048 2.274658 9.370076 3.656777 0.963650 0.000000 3.901819 4.862955 2.801826 4.773249 3.868300 5.924210 3.083285 0.962874 9.578770 7.060377 2.565589 3.056397 6.653904 7.556326 1.567753 6.667734 8.998752 9.593481 0.000000 3.306681 4.243884 2.046245 4.113313 3.621217 5.110442 3.115018 1.565861 8.750529 6.202252 2.971426 3.556224 5.785058 6.713078 2.101254 5.789823 8.185166 8.810187 0.967240 0.000000 3.663517 2.709948 4.102762 3.705554 4.970603 2.872129 5.885761 7.517654 5.057551 0.963641 6.890518 7.289932 2.488401 3.059617 6.859963 1.451188 4.296288 4.598848 6.794142 5.954989 0.000000 2.973020 1.847035 3.470945 3.331750 4.193514 2.953993 5.069254 6.913006 5.689755 1.575127 6.060789 6.400393 2.895258 3.565506 6.078152 1.989137 4.867843 5.138011 6.125365 5.350415 0.973772 0.000000 2.092691 2.895592 3.132267 2.430554 0.963434 3.978047 1.822801 5.405081 7.138665 6.136289 2.952105 3.506927 4.900560 5.356967 3.573211 5.036196 6.357520 6.574675 4.644942 4.428994 5.340989 4.638965 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:.5504,-.1059,-.3763;-.0908,.7761,-1.254;1.2323,.5853,.6151;-.4357,-.9729,.1933;1.5274,-.9539,-1.1153;-1.9015,-.441,.6844;2.6872,-.902,-.8781;4.2944,.4401,2.4145;-5.4667,-1.5305,1.1457;-2.4722,2.9967,-.3721;3.8615,-.8351,-.5873;4.4243,-.4473,-1.2688;-2.7271,.0855,.8395;-3.5616,-.4519,.6502;3.9797,-.3226,.275;-2.6604,.9603,.2715;-4.8659,-1.2749,.4365;-5.2932,-1.4867,-.4008;3.87,.569,1.5599;2.9458,.8112,1.7106;-2.3865,2.0701,-.6225;-1.5115,1.9345,-1.0276;1.197,-1.8133,-1.399; 1.5468254 0.3502198 0.3396691 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= 2.44D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901726133585 -783.901726134 1 7.815415671027e+02 -3.157881115185e+03 9.370398925855e+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 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= 2.88D+01 9.12D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D+00 1.50D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.54D-02 1.46D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.33D-05 7.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 2.90D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-10 1.03D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.618 1.536 59.238 0.545 1.117 57.665 77.950 2.167 70.583 0.430 1.067 70.744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5487.500S Wed Jun 28 22:27:05 2023 -24.79165 -24.77708 -24.77704 -19.33834 -19.30499 -19.30312 -19.29828 -19.29391 -19.27472 -7.00397 -1.34148 -1.30013 -1.29285 -1.24239 -1.21119 -1.19085 -1.18122 -1.17938 -1.16081 -0.75683 -0.74541 -0.73471 -0.72918 -0.71758 -0.71328 -0.70490 -0.68974 -0.66827 -0.64524 -0.63673 -0.59736 -0.58828 -0.56462 -0.55988 -0.55656 -0.54600 -0.53751 -0.53197 -0.52684 -0.52191 -0.50637 -0.50172 -0.49526 -0.49104 -0.48639 -0.46901 -0.13331 -0.12213 -0.10310 -0.09557 -0.07945 -0.05557 -0.04314 -0.04275 -0.03116 -0.01929 -0.00413 0.00118 0.00362 0.01347 0.01819 0.02336 0.02703 0.03425 0.04301 0.04886 0.05806 0.06025 0.06977 0.07200 0.07704 0.07956 0.08362 0.09448 0.10286 0.10621 0.10943 0.12594 0.13000 0.13634 0.14125 0.14442 0.14842 0.15894 0.16726 0.17095 0.17798 0.18574 0.19290 0.20225 0.22167 0.22418 0.22542 0.23540 0.25181 0.26949 0.28253 0.31055 0.33289 0.33690 0.33792 0.34482 0.36364 0.36693 0.37380 0.37745 0.38271 0.39103 0.39980 0.41043 0.41840 0.43186 0.44614 0.47080 0.48181 0.49197 0.50049 0.51694 0.52972 0.64192 0.74485 0.76176 0.77050 0.78446 0.79511 0.81050 0.82543 0.83338 0.83636 0.85472 0.87087 0.87686 0.88674 0.88877 0.90976 0.91680 0.92548 0.93727 0.97148 1.04114 1.05999 1.07746 1.09400 1.10239 1.13111 1.14482 1.16100 1.17349 1.17797 1.19468 1.20937 1.21943 1.22772 1.24260 1.25184 1.26093 1.27148 1.27944 1.28620 1.29944 1.30562 1.31545 1.32550 1.32798 1.33842 1.35594 1.36633 1.38786 1.41219 1.42921 1.45104 1.46748 1.50271 1.51343 1.53030 1.60416 1.61599 1.63053 1.65506 1.72446 1.73980 1.77577 1.80855 1.82921 1.85181 1.86610 1.87860 1.88858 1.89458 1.90805 1.91860 1.92842 1.95163 2.03794 2.06846 2.08365 2.09462 2.11293 2.13847 2.17635 2.19178 2.22770 2.25094 2.29987 2.32085 2.36937 2.39403 2.42860 2.47192 2.50547 2.51999 2.54720 2.57822 2.60282 2.62560 2.69837 2.90381 2.96484 2.97096 2.97569 2.99758 3.00427 3.03131 3.04660 3.08209 3.11687 3.13490 3.14629 3.14997 3.16065 3.19131 3.20766 3.33995 3.48243 3.50225 3.52637 3.56227 3.57217 3.63550 3.64493 3.65524 3.67123 3.67889 3.68514 3.69388 3.69593 3.70289 3.70996 3.73240 3.73727 3.75262 3.76603 3.78062 3.85279 3.86407 3.95636 4.09636 4.11908 4.24575 4.51521 4.54558 4.76929 4.80468 4.81242 4.84560 4.87593 4.88242 5.12052 5.13944 5.20452 5.21286 5.35780 5.46145 5.47864 5.49594 5.54801 5.58121 5.67199 5.81223 6.15433 6.19536 6.22342 6.27629 6.28411 6.34506 6.44611 6.47111 6.52560 14.40916 49.68053 49.71353 49.72235 49.74343 49.75677 49.77260 66.68966 66.69604 66.70873 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 1.036553 -0.397347 -0.425979 -0.432996 -0.802725 0.366317 0.602411 0.323473 0.328181 0.323886 -0.625502 0.317504 -0.603274 0.555546 0.468556 0.492273 -0.634357 0.323586 -0.613764 0.332887 -0.601293 0.342523 0.323540 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 1.036553 -0.397347 -0.425979 -0.432996 0.123226 0.160559 0.810862 0.017410 0.042596 0.065116 1.00000 -1.37381182e+00 -4.46953225e-01 2.86499167e-01 7.36181100e+01 1.53637782e+00 5.92378932e+01 5.45251924e-01 1.11710825e+00 5.76652015e+01 -15.0197 -2.1915 -0.0006 -0.0006 0.0011 0.4392 3.9275 19.1360 21.1511 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) 0 1-A -783.9017261 6.409E-9 5.198E-6 0.1707392 0.189513 -783.7122131 -783.711269 -783.780047 15.9931661,-2.5530239,-13.4401422,-26.6082887,-8.6663097,8.1230309 C01 [X(B1F3H13O6)] -0.8506302 1.1449532 0.3670399 2.2468703 -0.1750772 0.0215127 -0.2122338 1.8368766 0.0247009 0.0018857 0.0074118 1.7557931 -1.1970639 -0.1368015 -0.015022 -0.2353895 -0.5829704 0.0226851 -0.033566 0.0365859 -0.4534567 -0.6856733 0.0795828 0.2196603 0.0665201 -0.4462271 -0.0356943 0.2934971 -0.0619935 -0.9828977 -0.8137007 0.3110241 -0.0207767 0.4318998 -1.1108089 -0.1169374 -0.0297135 -0.0952734 -0.4694669 -1.4256077 0.4530348 0.0354049 0.4800118 -0.7540394 0.0306528 -0.0251434 0.0423606 -0.7982704 0.9393824 -0.3370698 0.0741803 -0.269383 0.4591098 -0.0604756 0.1310831 -0.1170031 0.3061365 1.4605862 -0.6274811 -0.5052293 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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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; 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 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF75 gas 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 46 655.4174845513 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) -0.0195551876 0.000000 1.399771 0.000000 1.387662 2.297906 0.000000 1.431163 2.296127 2.321177 0.000000 1.489936 2.372910 2.334629 2.359359 0.000000 2.692368 2.918422 3.298265 1.634822 3.906344 0.000000 2.334910 3.267203 2.560939 3.302365 1.184971 4.869333 0.000000 4.701530 5.727153 3.554608 5.413322 4.696733 6.492926 3.902014 0.000000 6.367937 6.322903 7.045174 5.150619 7.373059 3.756403 8.424797 10.038495 0.000000 4.331529 3.373421 4.529098 4.497140 5.670684 3.641369 6.486563 7.751585 5.636206 0.000000 3.396998 4.319787 3.221133 4.369647 2.395961 5.914736 1.211532 3.290119 9.513201 7.405676 0.000000 3.990082 4.677942 3.847616 5.102323 2.944889 6.620494 1.837628 3.790937 10.238906 7.760602 0.965206 0.000000 3.500941 3.436514 3.997136 2.605452 4.796122 0.991430 5.765467 7.204701 3.195412 3.163515 6.803872 7.474752 0.000000 4.252224 4.144897 4.904930 3.201770 5.409894 1.660498 6.448727 8.100905 2.244629 3.758302 7.535238 8.213242 1.010456 0.000000 3.497310 4.484786 2.913367 4.463731 2.888797 5.896555 1.826417 2.293093 9.562971 7.284389 1.010115 1.611400 6.742844 7.551675 0.000000 3.444611 2.993953 3.925777 2.948301 4.808866 1.646232 5.778133 7.296004 3.852788 2.143941 6.818759 7.385588 1.045145 1.717551 6.762828 0.000000 5.600258 5.464968 6.378096 4.447137 6.586773 3.089443 7.675747 9.527029 0.963977 4.962911 8.798195 9.481627 2.566622 1.556982 8.898131 3.144483 0.000000 6.004554 5.737032 6.921545 4.920627 6.878624 3.711515 8.016076 10.176491 1.556849 5.297230 9.179732 9.811457 3.255048 2.274658 9.370076 3.656777 0.963650 0.000000 3.901819 4.862955 2.801826 4.773249 3.868300 5.924210 3.083285 0.962874 9.578770 7.060377 2.565589 3.056397 6.653904 7.556326 1.567753 6.667734 8.998752 9.593481 0.000000 3.306681 4.243884 2.046245 4.113313 3.621217 5.110442 3.115018 1.565861 8.750529 6.202252 2.971426 3.556224 5.785058 6.713078 2.101254 5.789823 8.185166 8.810187 0.967240 0.000000 3.663517 2.709948 4.102762 3.705554 4.970603 2.872129 5.885761 7.517654 5.057551 0.963641 6.890518 7.289932 2.488401 3.059617 6.859963 1.451188 4.296288 4.598848 6.794142 5.954989 0.000000 2.973020 1.847035 3.470945 3.331750 4.193514 2.953993 5.069254 6.913006 5.689755 1.575127 6.060789 6.400393 2.895258 3.565506 6.078152 1.989137 4.867843 5.138011 6.125365 5.350415 0.973772 0.000000 2.092691 2.895592 3.132267 2.430554 0.963434 3.978047 1.822801 5.405081 7.138665 6.136289 2.952105 3.506927 4.900560 5.356967 3.573211 5.036196 6.357520 6.574675 4.644942 4.428994 5.340989 4.638965 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:.5504,-.1059,-.3763;-.0908,.7761,-1.254;1.2323,.5853,.6151;-.4357,-.9729,.1933;1.5274,-.9539,-1.1153;-1.9015,-.441,.6844;2.6872,-.902,-.8781;4.2944,.4401,2.4145;-5.4667,-1.5305,1.1457;-2.4722,2.9967,-.3721;3.8615,-.8351,-.5873;4.4243,-.4473,-1.2688;-2.7271,.0855,.8395;-3.5616,-.4519,.6502;3.9797,-.3226,.275;-2.6604,.9603,.2715;-4.8659,-1.2749,.4365;-5.2932,-1.4867,-.4008;3.87,.569,1.5599;2.9458,.8112,1.7106;-2.3865,2.0701,-.6225;-1.5115,1.9345,-1.0276;1.197,-1.8133,-1.399; 1.5468254 0.3502198 0.3396691 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= 2.44D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901726133582 -783.901726133567 0.000000000015 -783.901726134 2 7.815415837522e+02 -3.157881143937e+03 9.370399046870e+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. PT117.700S Wed Jun 28 22:27:20 2023 -24.79165 -24.77708 -24.77704 -19.33834 -19.30499 -19.30312 -19.29828 -19.29391 -19.27472 -7.00397 -1.34148 -1.30013 -1.29285 -1.24239 -1.21119 -1.19085 -1.18122 -1.17938 -1.16081 -0.75683 -0.74541 -0.73471 -0.72918 -0.71758 -0.71328 -0.70490 -0.68974 -0.66827 -0.64524 -0.63673 -0.59736 -0.58828 -0.56462 -0.55988 -0.55656 -0.54600 -0.53751 -0.53197 -0.52684 -0.52191 -0.50637 -0.50172 -0.49526 -0.49104 -0.48639 -0.46901 -0.13331 -0.12213 -0.10310 -0.09557 -0.07945 -0.05557 -0.04314 -0.04275 -0.03116 -0.01929 -0.00413 0.00118 0.00362 0.01347 0.01819 0.02336 0.02703 0.03425 0.04301 0.04886 0.05806 0.06025 0.06977 0.07200 0.07704 0.07956 0.08362 0.09448 0.10286 0.10621 0.10943 0.12594 0.13000 0.13634 0.14125 0.14442 0.14842 0.15894 0.16726 0.17095 0.17798 0.18574 0.19290 0.20225 0.22167 0.22418 0.22542 0.23540 0.25181 0.26949 0.28253 0.31055 0.33289 0.33690 0.33792 0.34482 0.36364 0.36693 0.37380 0.37745 0.38271 0.39103 0.39980 0.41043 0.41840 0.43186 0.44614 0.47080 0.48180 0.49197 0.50049 0.51694 0.52972 0.64192 0.74485 0.76176 0.77050 0.78446 0.79511 0.81050 0.82543 0.83338 0.83636 0.85472 0.87087 0.87686 0.88674 0.88877 0.90976 0.91680 0.92548 0.93727 0.97148 1.04114 1.05999 1.07746 1.09400 1.10239 1.13111 1.14482 1.16100 1.17349 1.17797 1.19468 1.20937 1.21943 1.22772 1.24260 1.25184 1.26093 1.27148 1.27944 1.28620 1.29944 1.30562 1.31545 1.32550 1.32798 1.33842 1.35594 1.36633 1.38786 1.41219 1.42922 1.45104 1.46748 1.50271 1.51343 1.53030 1.60416 1.61599 1.63053 1.65506 1.72446 1.73980 1.77577 1.80855 1.82921 1.85181 1.86610 1.87860 1.88858 1.89458 1.90805 1.91860 1.92842 1.95163 2.03794 2.06846 2.08365 2.09461 2.11293 2.13847 2.17635 2.19178 2.22770 2.25094 2.29987 2.32085 2.36937 2.39403 2.42860 2.47192 2.50547 2.51999 2.54720 2.57822 2.60282 2.62560 2.69837 2.90381 2.96484 2.97096 2.97569 2.99758 3.00427 3.03131 3.04660 3.08209 3.11687 3.13490 3.14629 3.14997 3.16065 3.19131 3.20766 3.33995 3.48243 3.50225 3.52637 3.56227 3.57217 3.63550 3.64493 3.65524 3.67123 3.67889 3.68514 3.69388 3.69593 3.70289 3.70996 3.73240 3.73727 3.75262 3.76603 3.78062 3.85279 3.86407 3.95636 4.09636 4.11908 4.24575 4.51521 4.54558 4.76929 4.80468 4.81242 4.84560 4.87593 4.88242 5.12052 5.13944 5.20452 5.21286 5.35780 5.46145 5.47864 5.49594 5.54801 5.58121 5.67199 5.81223 6.15433 6.19536 6.22342 6.27629 6.28411 6.34506 6.44611 6.47111 6.52560 14.40916 49.68053 49.71353 49.72235 49.74343 49.75677 49.77260 66.68966 66.69604 66.70873 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 1.036553 -0.397347 -0.425979 -0.432996 -0.802724 0.366317 0.602411 0.323473 0.328181 0.323886 -0.625502 0.317504 -0.603274 0.555546 0.468557 0.492274 -0.634358 0.323586 -0.613765 0.332887 -0.601294 0.342523 0.323540 1.00000 -3.4919 -1.1360 0.7282 3.7435 30.1663 -43.0681 -47.1782 5.1961 -1.8214 3.5671 50.1930 -23.0414 -27.1515 5.1961 -1.8214 3.5671 -148.4634 28.6231 22.9149 -50.5982 -70.8252 34.6944 34.6971 -7.6441 -9.3022 14.6949 -543.0438 -283.3969 -269.0883 460.3632 -93.0677 -66.8488 -0.6209 65.3074 16.6679 -394.6362 -260.0905 -108.1520 -9.6032 -14.0609 36.1254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF75 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017261 RMSD=6.144e-09 Dipole=-0.8506302,1.1449531,0.3670398 Quadrupole=15.9931579,-2.553019,-13.4401389,-26.6082859,-8.6663094,8.1230313 PG=C01 [X(B1F3H13O6)] 0 0.4037321043 -0.4394407509 0.2382611576 0 -0.7862468203 -1.1630876704 0.3784222444 0 0.8790091383 -0.5090042929 -1.0636140396 0 0.154450745 0.9177726889 0.6178093891 0 1.4501541765 -0.9806694802 1.1503912887 0 -1.2048756023 1.7190107748 0.1901492702 0 2.4494597971 -1.4543789472 0.7247821287 0 3.9515595061 -0.8298143922 -2.8219528344 0 -3.518030472 4.4653028923 1.2936685492 0 -3.6437601149 -0.5363596681 -1.3013996684 0 3.4668250362 -1.9080983619 0.2484246026 0 3.5724474189 -2.8614473267 0.356087783 0 -2.1132191235 1.9674846988 -0.119861248 0 -2.5898225551 2.5653060387 0.5408051765 0 3.5287136819 -1.6738848486 -0.7322109112 0 -2.6326066737 1.0850199762 -0.3291964166 0 -3.3225272253 3.5450533394 1.5038385883 0 -3.7839884558 3.3261716287 2.3210074285 0 3.3198683661 -1.245221492 -2.2256903953 0 2.468860218 -0.7952062473 -2.319631128 0 -3.1776761048 -0.2478614427 -0.5088473079 0 -2.4841531956 -0.8983358466 -0.2987481637 0 1.5284337928 -0.5341109546 2.000486537 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 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF75 gas 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 46 655.4174845513 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) -0.0195551876 0.000000 1.399771 0.000000 1.387662 2.297906 0.000000 1.431163 2.296127 2.321177 0.000000 1.489936 2.372910 2.334629 2.359359 0.000000 2.692368 2.918422 3.298265 1.634822 3.906344 0.000000 2.334910 3.267203 2.560939 3.302365 1.184971 4.869333 0.000000 4.701530 5.727153 3.554608 5.413322 4.696733 6.492926 3.902014 0.000000 6.367937 6.322903 7.045174 5.150619 7.373059 3.756403 8.424797 10.038495 0.000000 4.331529 3.373421 4.529098 4.497140 5.670684 3.641369 6.486563 7.751585 5.636206 0.000000 3.396998 4.319787 3.221133 4.369647 2.395961 5.914736 1.211532 3.290119 9.513201 7.405676 0.000000 3.990082 4.677942 3.847616 5.102323 2.944889 6.620494 1.837628 3.790937 10.238906 7.760602 0.965206 0.000000 3.500941 3.436514 3.997136 2.605452 4.796122 0.991430 5.765467 7.204701 3.195412 3.163515 6.803872 7.474752 0.000000 4.252224 4.144897 4.904930 3.201770 5.409894 1.660498 6.448727 8.100905 2.244629 3.758302 7.535238 8.213242 1.010456 0.000000 3.497310 4.484786 2.913367 4.463731 2.888797 5.896555 1.826417 2.293093 9.562971 7.284389 1.010115 1.611400 6.742844 7.551675 0.000000 3.444611 2.993953 3.925777 2.948301 4.808866 1.646232 5.778133 7.296004 3.852788 2.143941 6.818759 7.385588 1.045145 1.717551 6.762828 0.000000 5.600258 5.464968 6.378096 4.447137 6.586773 3.089443 7.675747 9.527029 0.963977 4.962911 8.798195 9.481627 2.566622 1.556982 8.898131 3.144483 0.000000 6.004554 5.737032 6.921545 4.920627 6.878624 3.711515 8.016076 10.176491 1.556849 5.297230 9.179732 9.811457 3.255048 2.274658 9.370076 3.656777 0.963650 0.000000 3.901819 4.862955 2.801826 4.773249 3.868300 5.924210 3.083285 0.962874 9.578770 7.060377 2.565589 3.056397 6.653904 7.556326 1.567753 6.667734 8.998752 9.593481 0.000000 3.306681 4.243884 2.046245 4.113313 3.621217 5.110442 3.115018 1.565861 8.750529 6.202252 2.971426 3.556224 5.785058 6.713078 2.101254 5.789823 8.185166 8.810187 0.967240 0.000000 3.663517 2.709948 4.102762 3.705554 4.970603 2.872129 5.885761 7.517654 5.057551 0.963641 6.890518 7.289932 2.488401 3.059617 6.859963 1.451188 4.296288 4.598848 6.794142 5.954989 0.000000 2.973020 1.847035 3.470945 3.331750 4.193514 2.953993 5.069254 6.913006 5.689755 1.575127 6.060789 6.400393 2.895258 3.565506 6.078152 1.989137 4.867843 5.138011 6.125365 5.350415 0.973772 0.000000 2.092691 2.895592 3.132267 2.430554 0.963434 3.978047 1.822801 5.405081 7.138665 6.136289 2.952105 3.506927 4.900560 5.356967 3.573211 5.036196 6.357520 6.574675 4.644942 4.428994 5.340989 4.638965 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:.5504,-.1059,-.3763;-.0908,.7761,-1.254;1.2323,.5853,.6151;-.4357,-.9729,.1933;1.5274,-.9539,-1.1153;-1.9015,-.441,.6844;2.6872,-.902,-.8781;4.2944,.4401,2.4145;-5.4667,-1.5305,1.1457;-2.4722,2.9967,-.3721;3.8615,-.8351,-.5873;4.4243,-.4473,-1.2688;-2.7271,.0855,.8395;-3.5616,-.4519,.6502;3.9797,-.3226,.275;-2.6604,.9603,.2715;-4.8659,-1.2749,.4365;-5.2932,-1.4867,-.4008;3.87,.569,1.5599;2.9458,.8112,1.7106;-2.3865,2.0701,-.6225;-1.5115,1.9345,-1.0276;1.197,-1.8133,-1.399; 1.5468254 0.3502198 0.3396691 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= 2.44D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901726133582 -783.901726133561 0.000000000021 -783.901726134 2 7.815415837522e+02 -3.157881143937e+03 9.370399046870e+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. PT1198.300S Wed Jun 28 22:30:11 2023 -24.79165 -24.77708 -24.77704 -19.33834 -19.30499 -19.30312 -19.29828 -19.29391 -19.27472 -7.00397 -1.34148 -1.30013 -1.29285 -1.24239 -1.21119 -1.19085 -1.18122 -1.17938 -1.16081 -0.75683 -0.74541 -0.73471 -0.72918 -0.71758 -0.71328 -0.70490 -0.68974 -0.66827 -0.64524 -0.63673 -0.59736 -0.58828 -0.56462 -0.55988 -0.55656 -0.54600 -0.53751 -0.53197 -0.52684 -0.52191 -0.50637 -0.50172 -0.49526 -0.49104 -0.48639 -0.46901 -0.13331 -0.12213 -0.10310 -0.09557 -0.07945 -0.05557 -0.04314 -0.04275 -0.03116 -0.01929 -0.00413 0.00118 0.00362 0.01347 0.01819 0.02336 0.02703 0.03425 0.04301 0.04886 0.05806 0.06025 0.06977 0.07200 0.07704 0.07956 0.08362 0.09448 0.10286 0.10621 0.10943 0.12594 0.13000 0.13634 0.14125 0.14442 0.14842 0.15894 0.16726 0.17095 0.17798 0.18574 0.19290 0.20225 0.22167 0.22418 0.22542 0.23540 0.25181 0.26949 0.28253 0.31055 0.33289 0.33690 0.33792 0.34482 0.36364 0.36693 0.37380 0.37745 0.38271 0.39103 0.39980 0.41043 0.41840 0.43186 0.44614 0.47080 0.48180 0.49197 0.50049 0.51694 0.52972 0.64192 0.74485 0.76176 0.77050 0.78446 0.79511 0.81050 0.82543 0.83338 0.83636 0.85472 0.87087 0.87686 0.88674 0.88877 0.90976 0.91680 0.92548 0.93727 0.97148 1.04114 1.05999 1.07746 1.09400 1.10239 1.13111 1.14482 1.16100 1.17349 1.17797 1.19468 1.20937 1.21943 1.22772 1.24260 1.25184 1.26093 1.27148 1.27944 1.28620 1.29944 1.30562 1.31545 1.32550 1.32798 1.33842 1.35594 1.36633 1.38786 1.41219 1.42922 1.45104 1.46748 1.50271 1.51343 1.53030 1.60416 1.61599 1.63053 1.65506 1.72446 1.73980 1.77577 1.80855 1.82921 1.85181 1.86610 1.87860 1.88858 1.89458 1.90805 1.91860 1.92842 1.95163 2.03794 2.06846 2.08365 2.09461 2.11293 2.13847 2.17635 2.19178 2.22770 2.25094 2.29987 2.32085 2.36937 2.39403 2.42860 2.47192 2.50547 2.51999 2.54720 2.57822 2.60282 2.62560 2.69837 2.90381 2.96484 2.97096 2.97569 2.99758 3.00427 3.03131 3.04660 3.08209 3.11687 3.13490 3.14629 3.14997 3.16065 3.19131 3.20766 3.33995 3.48243 3.50225 3.52637 3.56227 3.57217 3.63550 3.64493 3.65524 3.67123 3.67889 3.68514 3.69388 3.69593 3.70289 3.70996 3.73240 3.73727 3.75262 3.76603 3.78062 3.85279 3.86407 3.95636 4.09636 4.11908 4.24575 4.51521 4.54558 4.76929 4.80468 4.81242 4.84560 4.87593 4.88242 5.12052 5.13944 5.20452 5.21286 5.35780 5.46145 5.47864 5.49594 5.54801 5.58121 5.67199 5.81223 6.15433 6.19536 6.22342 6.27629 6.28411 6.34506 6.44611 6.47111 6.52560 14.40916 49.68053 49.71353 49.72235 49.74343 49.75677 49.77260 66.68966 66.69604 66.70873 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 1.036553 -0.397347 -0.425979 -0.432996 -0.802724 0.366317 0.602411 0.323473 0.328181 0.323886 -0.625502 0.317504 -0.603274 0.555546 0.468557 0.492274 -0.634358 0.323586 -0.613765 0.332887 -0.601294 0.342523 0.323540 1.00000 -3.4919 -1.1360 0.7282 3.7435 30.1663 -43.0681 -47.1782 5.1961 -1.8214 3.5671 50.1930 -23.0414 -27.1515 5.1961 -1.8214 3.5671 -148.4634 28.6231 22.9149 -50.5982 -70.8252 34.6944 34.6971 -7.6441 -9.3022 14.6949 -543.0438 -283.3969 -269.0883 460.3632 -93.0677 -66.8488 -0.6209 65.3074 16.6679 -394.6362 -260.0905 -108.1520 -9.6032 -14.0609 36.1254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF75 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9017261 RMSD=6.144e-09 Dipole=-0.8506302,1.1449531,0.3670398 Quadrupole=15.9931579,-2.553019,-13.4401389,-26.6082859,-8.6663094,8.1230313 PG=C01 [X(B1F3H13O6)] 0 0.4037321043 -0.4394407509 0.2382611576 0 -0.7862468203 -1.1630876704 0.3784222444 0 0.8790091383 -0.5090042929 -1.0636140396 0 0.154450745 0.9177726889 0.6178093891 0 1.4501541765 -0.9806694802 1.1503912887 0 -1.2048756023 1.7190107748 0.1901492702 0 2.4494597971 -1.4543789472 0.7247821287 0 3.9515595061 -0.8298143922 -2.8219528344 0 -3.518030472 4.4653028923 1.2936685492 0 -3.6437601149 -0.5363596681 -1.3013996684 0 3.4668250362 -1.9080983619 0.2484246026 0 3.5724474189 -2.8614473267 0.356087783 0 -2.1132191235 1.9674846988 -0.119861248 0 -2.5898225551 2.5653060387 0.5408051765 0 3.5287136819 -1.6738848486 -0.7322109112 0 -2.6326066737 1.0850199762 -0.3291964166 0 -3.3225272253 3.5450533394 1.5038385883 0 -3.7839884558 3.3261716287 2.3210074285 0 3.3198683661 -1.245221492 -2.2256903953 0 2.468860218 -0.7952062473 -2.319631128 0 -3.1776761048 -0.2478614427 -0.5088473079 0 -2.4841531956 -0.8983358466 -0.2987481637 0 1.5284337928 -0.5341109546 2.000486537 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 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:.4037,-.4394,.2383;-.7862,-1.1631,.3784;.879,-.509,-1.0636;.1545,.9178,.6178;1.4502,-.9807,1.1504;-1.2049,1.719,.1901;2.4495,-1.4544,.7248;3.9516,-.8298,-2.822;-3.518,4.4653,1.2937;-3.6438,-.5364,-1.3014;3.4668,-1.9081,.2484;3.5724,-2.8614,.3561;-2.1132,1.9675,-.1199;-2.5898,2.5653,.5408;3.5287,-1.6739,-.7322;-2.6326,1.085,-.3292;-3.3225,3.5451,1.5038;-3.784,3.3262,2.321;3.3199,-1.2452,-2.2257;2.4689,-.7952,-2.3196;-3.1777,-.2479,-.5088;-2.4842,-.8983,-.2987;1.5284,-.5341,2.0005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF75 gas 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 46 655.4174845513 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) -0.0195551876 0.000000 1.399771 0.000000 1.387662 2.297906 0.000000 1.431163 2.296127 2.321177 0.000000 1.489936 2.372910 2.334629 2.359359 0.000000 2.692368 2.918422 3.298265 1.634822 3.906344 0.000000 2.334910 3.267203 2.560939 3.302365 1.184971 4.869333 0.000000 4.701530 5.727153 3.554608 5.413322 4.696733 6.492926 3.902014 0.000000 6.367937 6.322903 7.045174 5.150619 7.373059 3.756403 8.424797 10.038495 0.000000 4.331529 3.373421 4.529098 4.497140 5.670684 3.641369 6.486563 7.751585 5.636206 0.000000 3.396998 4.319787 3.221133 4.369647 2.395961 5.914736 1.211532 3.290119 9.513201 7.405676 0.000000 3.990082 4.677942 3.847616 5.102323 2.944889 6.620494 1.837628 3.790937 10.238906 7.760602 0.965206 0.000000 3.500941 3.436514 3.997136 2.605452 4.796122 0.991430 5.765467 7.204701 3.195412 3.163515 6.803872 7.474752 0.000000 4.252224 4.144897 4.904930 3.201770 5.409894 1.660498 6.448727 8.100905 2.244629 3.758302 7.535238 8.213242 1.010456 0.000000 3.497310 4.484786 2.913367 4.463731 2.888797 5.896555 1.826417 2.293093 9.562971 7.284389 1.010115 1.611400 6.742844 7.551675 0.000000 3.444611 2.993953 3.925777 2.948301 4.808866 1.646232 5.778133 7.296004 3.852788 2.143941 6.818759 7.385588 1.045145 1.717551 6.762828 0.000000 5.600258 5.464968 6.378096 4.447137 6.586773 3.089443 7.675747 9.527029 0.963977 4.962911 8.798195 9.481627 2.566622 1.556982 8.898131 3.144483 0.000000 6.004554 5.737032 6.921545 4.920627 6.878624 3.711515 8.016076 10.176491 1.556849 5.297230 9.179732 9.811457 3.255048 2.274658 9.370076 3.656777 0.963650 0.000000 3.901819 4.862955 2.801826 4.773249 3.868300 5.924210 3.083285 0.962874 9.578770 7.060377 2.565589 3.056397 6.653904 7.556326 1.567753 6.667734 8.998752 9.593481 0.000000 3.306681 4.243884 2.046245 4.113313 3.621217 5.110442 3.115018 1.565861 8.750529 6.202252 2.971426 3.556224 5.785058 6.713078 2.101254 5.789823 8.185166 8.810187 0.967240 0.000000 3.663517 2.709948 4.102762 3.705554 4.970603 2.872129 5.885761 7.517654 5.057551 0.963641 6.890518 7.289932 2.488401 3.059617 6.859963 1.451188 4.296288 4.598848 6.794142 5.954989 0.000000 2.973020 1.847035 3.470945 3.331750 4.193514 2.953993 5.069254 6.913006 5.689755 1.575127 6.060789 6.400393 2.895258 3.565506 6.078152 1.989137 4.867843 5.138011 6.125365 5.350415 0.973772 0.000000 2.092691 2.895592 3.132267 2.430554 0.963434 3.978047 1.822801 5.405081 7.138665 6.136289 2.952105 3.506927 4.900560 5.356967 3.573211 5.036196 6.357520 6.574675 4.644942 4.428994 5.340989 4.638965 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:.5504,-.1059,-.3763;-.0908,.7761,-1.254;1.2323,.5853,.6151;-.4357,-.9729,.1933;1.5274,-.9539,-1.1153;-1.9015,-.441,.6844;2.6872,-.902,-.8781;4.2944,.4401,2.4145;-5.4667,-1.5305,1.1457;-2.4722,2.9967,-.3721;3.8615,-.8351,-.5873;4.4243,-.4473,-1.2688;-2.7271,.0855,.8395;-3.5616,-.4519,.6502;3.9797,-.3226,.275;-2.6604,.9603,.2715;-4.8659,-1.2749,.4365;-5.2932,-1.4867,-.4008;3.87,.569,1.5599;2.9458,.8112,1.7106;-2.3865,2.0701,-.6225;-1.5115,1.9345,-1.0276;1.197,-1.8133,-1.399; 1.5468254 0.3502198 0.3396691 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.38D-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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907064304621 -783.943785999646 -0.036721695026 -783.943953939671 -0.000167940024 -783.944163940218 -0.000210000548 -783.944175702426 -0.000011762208 -783.944176728879 -0.000001026453 -783.944176782107 -0.000000053228 -783.944176791906 -0.000000009799 -783.944176791997 -0.000000000090 -783.944176792 9 7.814141672747e+02 -3.158015060590e+03 9.372587871597e+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. PT1949.300S Wed Jun 28 22:34:18 2023 -24.78953 -24.77487 -24.77450 -19.33730 -19.30424 -19.30244 -19.29625 -19.29299 -19.27390 -6.99287 -1.33713 -1.29651 -1.28914 -1.24051 -1.20915 -1.18933 -1.17918 -1.17690 -1.15887 -0.75460 -0.74303 -0.73193 -0.72598 -0.71561 -0.71162 -0.70250 -0.68743 -0.66499 -0.64185 -0.63319 -0.59630 -0.58696 -0.56375 -0.55837 -0.55527 -0.54447 -0.53722 -0.53098 -0.52561 -0.52090 -0.50533 -0.50143 -0.49570 -0.49087 -0.48590 -0.46911 -0.13341 -0.12206 -0.10309 -0.09564 -0.07971 -0.05646 -0.04426 -0.04390 -0.03192 -0.02028 -0.00559 -0.00106 0.00286 0.01079 0.01651 0.02099 0.02526 0.03296 0.04103 0.04501 0.05433 0.05677 0.06655 0.06815 0.07345 0.07668 0.08125 0.09185 0.10028 0.10224 0.10327 0.12105 0.12553 0.12711 0.13388 0.14058 0.14573 0.15477 0.16039 0.16318 0.17022 0.18050 0.18891 0.19292 0.20645 0.21669 0.22058 0.22395 0.24455 0.25393 0.26057 0.27048 0.28973 0.29587 0.31168 0.31985 0.32974 0.33429 0.34550 0.34810 0.35444 0.35765 0.36457 0.37003 0.37501 0.38914 0.39692 0.39948 0.41994 0.42718 0.43461 0.45787 0.47470 0.47607 0.49030 0.49406 0.50228 0.51419 0.52044 0.52883 0.54978 0.56077 0.56609 0.58592 0.59999 0.60657 0.61669 0.61833 0.64503 0.65310 0.66350 0.67406 0.69609 0.70196 0.70505 0.71550 0.72273 0.73259 0.73910 0.74714 0.75793 0.77348 0.78396 0.81743 0.82646 0.83760 0.84007 0.85089 0.85569 0.86074 0.87795 0.88796 0.89855 0.91845 0.92482 0.93059 0.93155 0.93976 0.95714 0.96374 0.97804 0.98262 0.99183 1.00545 1.01115 1.01165 1.02826 1.03783 1.03936 1.04905 1.06276 1.06700 1.08180 1.08561 1.09278 1.10409 1.11171 1.11793 1.12621 1.14048 1.15402 1.16343 1.17777 1.18487 1.18961 1.20999 1.21640 1.23563 1.24057 1.24521 1.26012 1.27029 1.27582 1.27931 1.29050 1.30971 1.32183 1.32747 1.33443 1.35029 1.35099 1.35647 1.37089 1.38309 1.39267 1.40640 1.43241 1.44205 1.45248 1.46001 1.47330 1.49069 1.50890 1.51893 1.52832 1.54541 1.54820 1.55777 1.57406 1.60545 1.61471 1.62747 1.66512 1.67767 1.68484 1.70146 1.73485 1.77096 1.79555 1.81680 1.82641 1.85804 1.91668 1.93406 1.98608 2.02482 2.06810 2.08708 2.11175 2.12260 2.15903 2.20104 2.22213 2.34839 2.38300 2.44508 2.47021 2.53897 2.55660 2.56190 2.57228 2.59205 2.59286 2.60814 2.62743 2.64043 2.66496 2.67306 2.73635 2.76412 2.78342 2.81501 2.83402 2.89149 2.89629 2.97761 2.99099 3.02473 3.02667 3.04992 3.07267 3.09620 3.11554 3.12498 3.12932 3.15508 3.16252 3.17786 3.18380 3.20454 3.22316 3.23291 3.24828 3.26377 3.26818 3.27684 3.28588 3.28779 3.31016 3.32420 3.35657 3.36195 3.38362 3.38880 3.42634 3.47986 3.54028 3.60609 3.62057 3.65990 3.67968 3.73774 3.77810 3.81162 3.82370 3.83650 3.84626 3.85239 3.85665 3.91466 3.93900 3.94417 3.96536 3.97189 3.98383 4.07891 4.09403 4.14858 4.17175 4.18813 4.19533 4.20204 4.23097 4.32324 4.41378 4.44965 4.46485 4.49749 4.50537 4.52686 4.53573 4.54408 4.57029 4.57841 4.59520 4.60923 4.61315 4.61918 4.63783 4.66111 4.70159 4.70428 4.73371 4.74779 4.77769 4.81069 4.81729 4.82360 4.83223 4.84580 4.86599 4.90139 4.93679 4.93981 4.95744 4.97263 4.97559 4.99630 5.00788 5.01739 5.04888 5.05534 5.07236 5.07495 5.08419 5.08934 5.09718 5.10044 5.12963 5.13447 5.15318 5.17689 5.18511 5.21627 5.24383 5.25361 5.28057 5.29333 5.30280 5.30633 5.31675 5.34659 5.37967 5.38824 5.40113 5.41103 5.43028 5.46244 5.46461 5.48324 5.52547 5.56498 5.57852 5.59802 5.61081 5.64151 5.64962 5.65550 5.67250 5.70043 5.70254 5.80030 6.00154 6.24776 6.30458 6.33369 6.37405 6.42959 6.45010 6.51665 6.51835 6.52145 6.52521 6.53629 6.54372 6.56404 6.57214 6.60665 6.61972 6.65094 6.69628 6.71204 6.73772 6.77543 6.79803 6.83556 6.84846 6.85759 6.86365 6.87391 6.89157 6.90344 6.93572 6.95416 6.96413 7.02583 7.05237 7.09845 7.21650 7.25364 7.26622 7.32651 7.33612 7.59328 7.90483 7.92310 14.16540 14.17813 14.20636 14.21396 14.22058 14.23722 14.24649 14.24820 14.26904 14.27403 14.28514 14.30237 14.30684 14.31660 14.32075 14.32732 14.37587 14.42392 14.51815 14.53037 14.54125 14.54458 14.63360 14.67047 14.75897 14.81106 14.82314 14.89470 14.92306 14.92903 15.86816 19.20995 19.21748 19.22855 19.23249 19.24859 19.26047 19.26828 19.29586 19.34450 19.36916 19.42510 19.44742 19.47694 19.51244 19.53087 49.79343 49.83009 49.84794 49.88930 49.89612 50.01464 66.84426 66.93112 66.95768 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 1.110481 -0.476655 -0.276946 -0.471300 -0.868546 0.400991 0.686493 0.266795 0.258498 0.266359 -0.679998 0.265067 -0.689011 0.559240 0.526076 0.588390 -0.495811 0.252770 -0.580756 0.343049 -0.596722 0.363234 0.248302 1.00000 -3.4247 -1.1512 0.7004 3.6802 30.2612 -42.8206 -46.9173 4.8743 -1.9354 3.4576 50.0868 -22.9950 -27.0918 4.8743 -1.9354 3.4576 -142.3309 27.6743 22.1273 -49.3033 -68.9910 34.4229 33.3338 -7.4009 -9.1510 14.8562 -555.5474 -284.4130 -269.4249 446.7123 -90.1708 -67.3940 -0.3917 62.6619 15.7755 -391.5408 -260.5414 -108.2277 -9.3622 -13.6923 35.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF75 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441768 RMSD=9.230e-09 Dipole=-0.8284253,1.1271608,0.3737487 Quadrupole=16.1311972,-2.5622274,-13.5689698,-26.5097563,-8.497256,7.9830303 PG=C01[X(B1F3H13O6)] 0 0.4037321043 -0.4394407509 0.2382611576 0 -0.7862468203 -1.1630876704 0.3784222444 0 0.8790091383 -0.5090042929 -1.0636140396 0 0.154450745 0.9177726889 0.6178093891 0 1.4501541765 -0.9806694802 1.1503912887 0 -1.2048756023 1.7190107748 0.1901492702 0 2.4494597971 -1.4543789472 0.7247821287 0 3.9515595061 -0.8298143922 -2.8219528344 0 -3.518030472 4.4653028923 1.2936685492 0 -3.6437601149 -0.5363596681 -1.3013996684 0 3.4668250362 -1.9080983619 0.2484246026 0 3.5724474189 -2.8614473267 0.356087783 0 -2.1132191235 1.9674846988 -0.119861248 0 -2.5898225551 2.5653060387 0.5408051765 0 3.5287136819 -1.6738848486 -0.7322109112 0 -2.6326066737 1.0850199762 -0.3291964166 0 -3.3225272253 3.5450533394 1.5038385883 0 -3.7839884558 3.3261716287 2.3210074285 0 3.3198683661 -1.245221492 -2.2256903953 0 2.468860218 -0.7952062473 -2.319631128 0 -3.1776761048 -0.2478614427 -0.5088473079 0 -2.4841531956 -0.8983358466 -0.2987481637 0 1.5284337928 -0.5341109546 2.000486537