Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF119 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0128,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1165;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1837,-.0761,.2802;-1.5647,-1.5157,-1.2166; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141983/Gau-14256.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141983/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF119 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.391 1.3947 1.4451 1.4465 1.5595 1.5028 0.9638 1.0279 0.9708 0.9673 0.9646 0.9644 0.9998 1.0897 1.0225 1.0236 1.5322 1.35 1.5256 0.9651 0.9668 0.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8363 107.0025 112.7451 108.2447 108.6786 110.238 117.946 122.1822 113.4193 110.9464 106.9554 108.6472 107.2752 106.6963 108.3917 108.6025 107.6529 104.391 103.6385 107.5757 105.1154 108.9357 108.5173 104.5883 107.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 9 18 8 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6753 175.5488 178.6543 180.0067 181.7791 179.3551 179.3957 181.0877 180.0817 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 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -47.3722 70.9496 -170.304 162.6402 -60.2308 40.6258 177.7548 -77.855 59.274 76.2988 -38.9767 -23.8517 -139.8115 -162.6445 81.3956 -104.3683 142.5788 10.8289 -102.224 -102.1842 7.563 13.935 123.6822 -147.4525 -34.6696 97.012 -150.2052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 652.4301484819 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= 2.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 34 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00156 0.00233 0.00348 0.00452 0.00917 0.01440 0.01662 0.01958 0.02382 0.02427 0.02605 0.02944 0.03366 0.03462 0.04062 0.04912 0.04948 0.05309 0.05742 0.06066 0.06402 0.07022 0.07575 0.07959 0.08579 0.09945 0.10432 0.10601 0.11161 0.11930 0.12007 0.12916 0.13591 0.14332 0.15357 0.15702 0.15965 0.16118 0.16177 0.17250 0.19083 0.22231 0.26380 0.30210 0.31047 0.37705 0.40333 0.41305 0.43626 0.44719 0.46877 0.49100 0.53324 0.54068 0.54214 0.54525 0.54606 0.54756 0.55365 0.57700 0.69187 1.27609 -2.61298569e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65029 2.71197 2.73476 2.71803 3.15272 2.90655 1.82507 1.93655 1.83627 1.84372 1.82674 1.82736 1.87335 2.07497 1.92309 1.92126 2.98178 2.55211 2.96687 1.83701 1.82926 1.82741 1.90104 1.87855 1.98049 1.86698 1.88848 1.94471 2.00807 2.03981 1.96070 1.94471 1.87962 1.91274 1.83767 1.83629 1.90200 1.89711 1.94033 1.84041 1.73414 1.81735 1.85743 1.93817 1.93477 1.83525 1.93499 3.03198 2.86750 2.96248 3.03654 3.12393 3.13268 3.17385 3.13846 3.16594 3.14701 -0.87551 1.16513 -3.05733 3.03223 -0.97133 0.92049 -3.08308 -1.12726 1.15236 1.46514 -0.52594 -0.35926 -2.37050 -2.64386 1.62809 -2.09705 2.21032 -0.09869 -2.07451 -2.08883 -0.17642 -0.08362 1.82879 -2.65469 -0.61856 1.64112 -2.60594 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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 -0.00007 0.00008 -0.00003 -0.00000 0.00009 -0.00033 -0.00001 0.00008 -0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00016 -0.00001 -0.00002 -0.00001 -0.00028 0.00006 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00003 0.00007 0.00019 0.00009 0.00005 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00009 -0.00014 -0.00001 -0.00007 -0.00011 -0.00003 0.00001 -0.00000 -0.00012 -0.00012 0.00009 0.00004 0.00002 -0.00009 0.00006 -0.00006 -0.00001 -0.00001 -0.00003 -0.00007 -0.00017 0.00018 -0.00014 0.00021 -0.00010 0.00025 -0.00015 -0.00011 -0.00010 -0.00013 -0.00047 -0.00051 0.00005 0.00014 0.00006 0.00015 0.00014 0.00014 0.00013 0.00013 -0.00064 -0.00074 -0.00066 -0.00076 -0.00003 -0.00001 -0.00005 0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00014 0.00003 0.00012 -0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00012 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00015 -0.00008 0.00001 0.00009 0.00011 0.00019 0.00008 0.00004 0.00010 0.00010 0.00003 0.00009 0.00004 -0.00005 0.00009 -0.00004 0.00010 -0.00003 0.00011 0.00003 0.00004 0.00016 0.00016 0.00004 0.00003 -0.00002 -0.00000 0.00002 0.00003 -0.00033 -0.00033 -0.00034 -0.00035 -0.00000 -0.00006 -0.00003 -0.00009 -0.00010 0.00008 -0.00007 0.00003 0.00014 -0.00030 -0.00001 0.00006 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00014 -0.00004 -0.00005 0.00013 -0.00025 0.00018 -0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00000 -0.00002 -0.00007 0.00002 0.00005 0.00017 0.00006 0.00018 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00005 -0.00001 0.00004 -0.00011 -0.00001 -0.00010 -0.00012 -0.00004 -0.00002 0.00015 -0.00020 -0.00011 0.00019 0.00015 0.00020 -0.00001 0.00010 0.00004 0.00009 0.00003 0.00006 -0.00003 -0.00022 0.00026 -0.00018 0.00031 -0.00012 0.00036 -0.00012 -0.00007 0.00007 0.00002 -0.00043 -0.00048 0.00004 0.00014 0.00008 0.00018 -0.00019 -0.00019 -0.00021 -0.00021 -0.00064 -0.00080 -0.00069 -0.00085 2.65019 2.71204 2.73469 2.71805 3.15285 2.90626 1.82506 1.93661 1.83627 1.84374 1.82673 1.82736 1.87333 2.07512 1.92305 1.92122 2.98191 2.55185 2.96705 1.83701 1.82927 1.82741 1.90105 1.87862 1.98049 1.86696 1.88841 1.94473 2.00813 2.03997 1.96076 1.94489 1.87961 1.91274 1.83768 1.83631 1.90201 1.89715 1.94039 1.84040 1.73417 1.81724 1.85742 1.93807 1.93465 1.83521 1.93496 3.03213 2.86729 2.96237 3.03673 3.12408 3.13288 3.17384 3.13857 3.16597 3.14710 -0.87548 1.16519 -3.05736 3.03201 -0.97107 0.92031 -3.08277 -1.12738 1.15272 1.46502 -0.52600 -0.35919 -2.37048 -2.64429 1.62761 -2.09702 2.21046 -0.09862 -2.07433 -2.08902 -0.17661 -0.08384 1.82857 -2.65532 -0.61936 1.64043 -2.60679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001216 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.291670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4472 1.4383 1.6683 1.5381 0.9658 1.0248 0.9717 0.9757 0.9667 0.967 0.9913 1.098 1.0177 1.0167 1.5779 1.3505 1.57 0.9721 0.968 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9215 107.6331 113.4736 106.9702 108.2018 111.4236 115.0542 116.8723 112.3398 111.4239 107.6941 109.5921 105.2905 105.2117 108.9766 108.6962 111.173 105.4475 99.3587 104.1264 106.4232 111.0489 110.854 105.152 110.8665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 9 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.2954 169.7375 173.9811 178.9879 179.4895 181.8482 179.8208 181.395 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 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -50.1631 66.7571 -175.1721 173.734 -55.6533 52.7402 -176.6472 -64.5871 66.0255 83.9463 -30.134 -20.5839 -135.8196 -151.4818 93.2825 -120.1523 126.6419 -5.6548 -118.8606 -119.6811 -10.108 -4.7913 104.7818 -152.1023 -35.4409 94.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194307459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0127,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1166;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1838,-.0761,.2802;-1.5647,-1.5157,-1.2166; 0.000000 1.390988 0.000000 1.394690 2.279609 0.000000 1.445147 2.280110 2.301225 0.000000 1.446476 2.362831 2.308597 2.372118 0.000000 2.581872 3.759276 2.840346 3.205511 1.502758 0.000000 3.762296 3.413742 4.252781 3.000268 5.052809 6.134738 0.000000 3.527669 3.553682 2.777281 3.666317 4.883620 5.566504 3.372962 0.000000 4.608083 5.721140 3.613739 5.260428 4.411703 3.446760 7.629805 5.495418 0.000000 6.120477 7.080914 6.109965 6.862244 4.864763 3.660832 9.785967 8.819983 4.494267 0.000000 3.446587 3.444010 3.737441 2.556696 4.765064 5.664753 0.970781 2.874373 6.906723 9.312841 0.000000 2.575462 2.802828 3.047489 1.559537 3.819553 4.705649 1.583723 3.009288 6.225429 8.362804 0.999826 0.000000 3.510593 4.741672 3.513872 4.008649 2.529929 1.027932 6.961970 6.174912 3.001283 2.998800 6.406314 5.466311 0.000000 3.594259 4.877050 3.206140 4.090896 2.968203 1.645028 6.911256 5.694477 2.043140 3.481191 6.261508 5.394149 1.022511 0.000000 3.553009 3.517120 3.459663 3.012853 4.970510 5.814657 1.675194 1.883284 6.551807 9.383249 1.089677 1.683484 6.516089 6.227896 0.000000 4.159516 5.246442 4.150182 4.855706 3.010505 1.663859 7.777706 6.873519 3.223155 2.047496 7.275321 6.333298 1.023625 1.661660 7.347661 0.000000 4.108899 5.342545 3.219064 4.550236 3.969398 2.975117 6.999206 5.154799 0.964596 4.613588 6.238358 5.529817 2.552817 1.532189 5.980078 3.063371 0.000000 3.476062 4.645900 2.418149 3.928252 3.648274 3.004550 6.168285 4.190019 1.524687 5.276883 5.410049 4.758254 2.908720 1.994100 5.076750 3.531948 0.965126 0.000000 4.076957 4.020156 3.541513 3.915941 5.492102 6.229886 2.909225 0.967253 6.308437 9.605589 2.439430 2.885920 6.856493 6.408356 1.350022 7.618353 5.888152 4.933424 0.000000 4.663267 4.817796 3.983211 4.377500 6.024385 6.575928 3.528316 1.535570 6.287247 9.870360 2.899018 3.365951 7.089123 6.540878 1.898512 7.891688 5.844808 4.918329 0.966797 0.000000 5.347623 6.237867 5.326450 6.216755 4.112316 3.033978 9.071054 8.043970 4.041940 0.964437 8.632789 7.696375 2.549245 3.034468 8.662825 1.525620 4.189096 4.727024 8.851466 9.169186 0.000000 5.371734 6.112926 5.559439 6.281534 4.032856 3.218933 9.082081 8.309038 4.828500 1.526021 8.737332 7.785660 2.989461 3.658293 8.832901 2.039888 4.923456 5.348773 9.098454 9.502442 0.964400 0.000000 2.032125 2.627852 3.169288 2.611845 0.963841 2.054963 5.170355 5.559080 5.288791 5.111216 5.006779 4.050394 3.026757 3.667157 5.385902 3.434378 4.811641 4.547136 6.072809 6.650069 4.427089 4.172630 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:-.4785,-.8285,-.2221;-1.2395,-1.6149,-1.0808;-.4155,.4775,-.7073;-1.1644,-.8061,1.0497;.8693,-1.3262,-.0549;1.9753,-.4716,.4971;-4.1265,-1.0844,.6621;-2.9579,1.4944,-1.1713;2.3317,2.8143,-.4806;5.6035,-.2151,.0823;-3.6666,-.2869,.9703;-2.6977,-.5209,1.0483;2.7237,.1461,.8364;2.4291,1.1038,.6325;-3.7529,.4831,.2042;3.5744,-.0544,.3036;1.8773,2.4959,.3084;.976,2.3199,.0116;-3.8215,1.4474,-.7381;-3.9323,2.3038,-.3032;4.8412,-.3543,-.4919;4.8524,-1.2989,-.6858;.9062,-2.2167,.3118; 1.3758991 0.3835564 0.3394408 -24.65786 -24.64480 -24.64204 -19.20155 -19.17317 -19.17297 -19.15491 -19.15360 -19.12710 -6.85585 -1.20827 -1.16550 -1.15828 -1.10334 -1.08093 -1.05978 -1.04500 -1.03869 -1.01315 -0.60439 -0.59435 -0.57984 -0.57866 -0.57207 -0.57008 -0.55434 -0.55299 -0.53581 -0.50896 -0.50254 -0.46095 -0.44974 -0.43249 -0.42631 -0.42303 -0.41792 -0.41431 -0.40254 -0.39677 -0.38957 -0.37471 -0.36823 -0.36403 -0.35426 -0.34660 -0.32983 -0.01039 0.00787 0.01809 0.03444 0.04266 0.05734 0.08685 0.08943 0.10737 0.10981 0.11924 0.12178 0.13269 0.13792 0.13986 0.14307 0.15135 0.16009 0.16157 0.17066 0.17253 0.17567 0.18606 0.19279 0.19574 0.20786 0.21086 0.21893 0.22068 0.22554 0.22809 0.25153 0.25405 0.25923 0.26702 0.27179 0.28145 0.29057 0.29598 0.29954 0.30486 0.30922 0.31227 0.33082 0.33671 0.34568 0.35397 0.36672 0.37358 0.38487 0.41015 0.41480 0.43169 0.44628 0.46671 0.48147 0.48578 0.48755 0.49250 0.49783 0.50966 0.51560 0.52588 0.54303 0.54760 0.56057 0.57954 0.60358 0.61208 0.61677 0.64230 0.66714 0.67174 0.75228 0.88266 0.89919 0.91263 0.91888 0.93638 0.94964 0.95763 0.97061 0.98718 0.99075 0.99585 1.00204 1.00632 1.02330 1.03221 1.05335 1.08160 1.08823 1.11407 1.13741 1.16771 1.17180 1.20863 1.23438 1.24458 1.26463 1.28270 1.28408 1.29194 1.31269 1.34430 1.35176 1.36085 1.37044 1.39124 1.39397 1.41006 1.41560 1.42677 1.43821 1.44092 1.44318 1.46081 1.47743 1.49914 1.51808 1.52392 1.53725 1.58704 1.60143 1.61094 1.63334 1.63770 1.66131 1.67026 1.67120 1.72821 1.77497 1.79075 1.82395 1.84157 1.88034 1.91230 1.92220 1.95124 1.96476 1.97610 1.98872 2.01802 2.02902 2.04064 2.06713 2.08784 2.12858 2.17089 2.21565 2.25593 2.27413 2.32765 2.33464 2.35589 2.41271 2.49732 2.53767 2.55968 2.58946 2.60049 2.61979 2.62520 2.63334 2.68734 2.72353 2.78226 2.79251 2.79470 2.81180 3.10233 3.10706 3.11775 3.12993 3.14139 3.16108 3.18128 3.20463 3.22057 3.24210 3.26290 3.27272 3.28997 3.29222 3.29789 3.31216 3.45694 3.49426 3.52275 3.64160 3.64985 3.69080 3.76424 3.77590 3.79157 3.79960 3.82615 3.82763 3.83415 3.84398 3.85744 3.86175 3.86845 3.87735 3.89530 3.91366 3.91814 3.96934 4.05595 4.09910 4.23168 4.25569 4.37845 4.64561 4.66196 4.93452 4.94478 4.96018 5.01990 5.10040 5.10496 5.28186 5.31865 5.34468 5.39597 5.54110 5.56732 5.58303 5.59088 5.62152 5.75880 5.79067 5.83739 6.28258 6.30194 6.35611 6.41521 6.42152 6.47022 6.52411 6.57163 6.61331 14.55860 49.82986 49.84177 49.86340 49.87111 49.90652 49.93703 66.82923 66.83526 66.84412 1-A. 1.4709 2.7430 0.8900 3.2372 32.1794 -37.5123 -67.1667 -14.6065 -3.9688 -9.6477 56.3459 -13.3458 -43.0002 -14.6065 -3.9688 -9.6477 115.9869 19.8909 -4.2550 -8.8323 -24.1047 25.5703 -1.7295 4.1025 -9.8843 3.1040 -614.4857 -488.0484 -252.9616 -220.4502 4.3332 -96.9761 -74.8524 -1.0467 -10.1931 -265.7249 -543.2819 -144.6986 -12.8701 -49.1183 -7.3143 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:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; 0.000000 1.402473 0.000000 1.435112 2.309070 0.000000 1.447172 2.300188 2.316508 0.000000 1.438318 2.375437 2.327626 2.384039 0.000000 2.536601 3.780720 2.853399 3.032792 1.538082 0.000000 3.849894 3.527837 4.179477 3.149403 5.202055 6.100267 0.000000 2.833950 3.024062 1.876073 3.208403 4.084159 4.686303 3.396533 0.000000 4.387783 5.611788 3.372512 4.647254 4.451369 3.539154 6.750492 4.238375 0.000000 6.143206 7.275331 5.991707 6.728107 5.022636 3.738384 9.741562 7.706866 4.632289 0.000000 3.423020 3.440972 3.557257 2.636047 4.784120 5.495229 0.971714 2.805315 5.854751 9.046261 0.000000 2.631073 2.851541 3.024726 1.668345 3.909874 4.614974 1.585098 2.843007 5.408125 8.234858 0.991336 0.000000 3.416015 4.730065 3.470765 3.715001 2.559143 1.024779 6.763683 5.213734 3.103239 3.069202 6.067699 5.220846 0.000000 3.396042 4.767129 3.083860 3.616188 2.935513 1.622670 6.451587 4.643532 2.127443 3.526021 5.664894 4.916892 1.017653 0.000000 3.319473 3.307565 3.060339 2.950726 4.739993 5.448310 1.692765 1.849045 5.400595 8.848392 1.098029 1.662085 6.011341 5.512194 0.000000 4.094010 5.313035 4.041202 4.613079 3.070268 1.661755 7.634208 5.814551 3.360618 2.116810 6.951699 6.123590 1.016688 1.653052 6.807473 0.000000 3.674534 4.968916 2.842217 3.762834 3.801128 2.927229 6.005541 3.847568 0.966667 4.734287 5.112039 4.587782 2.585625 1.577891 4.787215 3.116042 0.000000 2.950953 4.148669 1.930858 3.208140 3.327296 2.846524 5.282010 2.913391 1.542732 5.200574 4.425324 3.936784 2.849060 1.983327 3.993851 3.417374 0.972104 0.000000 3.539165 3.517817 2.792307 3.659521 4.888556 5.548053 2.939247 0.975655 5.002759 8.647479 2.445025 2.821237 6.075272 5.487041 1.350516 6.729096 4.600297 3.719456 0.000000 4.264692 4.421071 3.330356 4.285237 5.551260 6.006340 3.549401 1.556591 4.862151 8.882940 2.951395 3.417700 6.398964 5.687464 1.923538 7.038951 4.569341 3.783859 0.968004 0.000000 5.350923 6.424409 5.184815 6.071223 4.234553 3.077088 9.032213 6.920394 4.213313 0.966996 8.368460 7.568932 2.586583 3.059613 8.123038 1.569998 4.278592 4.592507 7.876234 8.161623 0.000000 5.489001 6.422916 5.496708 6.310509 4.236494 3.319012 9.282630 7.288615 5.026452 1.535922 8.696471 7.864120 3.070643 3.717619 8.475757 2.116977 5.020949 5.213136 8.250256 8.627299 0.967025 0.000000 2.014321 2.597092 3.188603 2.661293 0.965783 2.093705 5.408925 4.825139 5.333508 5.401894 5.118381 4.197492 3.075825 3.638135 5.236800 3.565516 4.637964 4.223097 5.548531 6.274318 4.674158 4.529966 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:-.5012,-.9708,-.1577;-1.4128,-1.7945,-.8341;-.4383,.2988,-.8237;-1.0302,-.7271,1.1671;.8291,-1.5146,-.1004;1.9243,-.6116,.4921;-4.1583,-.4513,.9274;-2.0693,1.1303,-1.2338;1.6303,2.8641,-.1066;5.5031,.3232,-.0493;-3.4791,.2373,1.0211;-2.617,-.2137,1.2109;2.5845,.0764,.8674;2.1301,.9784,.7421;-3.3345,.7452,.0584;3.4336,.0589,.3086;1.1993,2.2243,.476;.516,1.7978,-.0683;-3.0193,1.3218,-1.1215;-3.1001,2.2851,-1.0702;4.7345,.0533,-.5703;4.9388,-.8406,-.8776;.8485,-2.3967,.2923; 1.3613209 0.4401545 0.3929778 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.43D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 5.78677906e-01 1.07916555e+00 3.50160830e-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 -0.008147381 0.001821666 -0.001532852 0.003329949 -0.010860616 0.002101333 0.001877717 0.007891917 0.006303765 0.001615876 0.003367460 -0.006680559 -0.001758130 -0.000679804 -0.000231596 0.000739392 -0.000087354 0.000480183 0.000981105 -0.000541397 -0.000650614 -0.002150351 -0.000765736 0.001451607 -0.001563662 0.001151238 0.002654207 -0.002105621 0.002471092 -0.000680743 -0.000685250 -0.001280318 -0.000563007 0.002006391 0.000114246 0.000392365 -0.000975750 0.001170742 0.000046320 -0.001218018 -0.001334687 -0.001465784 -0.000606615 -0.000208257 -0.002248737 0.002600965 0.000470283 -0.001469513 0.000249079 0.002025796 -0.000611852 0.003640830 -0.002555810 -0.000283033 0.000877840 0.000276925 0.001449081 0.001733508 0.001790176 0.000522763 -0.000208286 0.000260088 0.001635606 -0.000834733 -0.003279299 0.000052846 0.000601142 -0.001218354 -0.000671784 0.010860616 0.002648991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015779844797 -784.015780334250 -0.000000489453 -784.015780336969 -0.000000002720 -784.015780338984 -0.000000002015 -784.015780339124 -0.000000000140 -784.015780339 5 7.814015314607e+02 -3.192755366180e+03 9.539367272243e+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) PT25181.800S Wed Jun 28 21:55:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.000869 -0.439768 -0.466551 -0.464991 -0.806877 0.528207 0.368011 0.355168 0.323016 0.343086 -0.557633 0.410058 -0.738232 0.526995 0.582410 0.536079 -0.610309 0.338063 -0.601058 0.350367 -0.643134 0.340330 0.325894 1.00000 -24.66082 -24.65747 -24.64639 -19.20571 -19.18266 -19.16807 -19.15319 -19.14790 -19.13245 -6.86628 -1.20954 -1.16893 -1.16160 -1.10583 -1.08747 -1.05439 -1.03970 -1.03386 -1.01866 -0.60542 -0.59423 -0.58707 -0.58435 -0.57627 -0.56734 -0.55247 -0.55144 -0.53604 -0.50987 -0.50689 -0.45899 -0.45044 -0.43599 -0.43058 -0.42390 -0.41807 -0.41301 -0.40486 -0.40150 -0.39708 -0.38083 -0.36985 -0.36582 -0.35240 -0.34413 -0.33445 -0.00967 0.01046 0.01954 0.03350 0.04400 0.06394 0.08364 0.09260 0.10470 0.11530 0.11887 0.12150 0.13336 0.13869 0.14284 0.14693 0.15381 0.15948 0.16266 0.17138 0.17783 0.17944 0.19243 0.20123 0.20484 0.21242 0.21538 0.21837 0.22109 0.22668 0.24115 0.24440 0.24901 0.25631 0.26795 0.27216 0.27527 0.28224 0.29467 0.29864 0.30412 0.31709 0.32434 0.33065 0.34021 0.34350 0.35466 0.35938 0.37540 0.39727 0.40599 0.43597 0.45703 0.46296 0.47814 0.48049 0.48136 0.48663 0.49650 0.50458 0.51131 0.51583 0.52041 0.53606 0.54538 0.55120 0.57117 0.59248 0.62585 0.64128 0.65459 0.65774 0.66798 0.75304 0.88036 0.90843 0.92235 0.93300 0.94178 0.95110 0.95871 0.97198 0.98549 0.99800 1.01184 1.01361 1.02515 1.03441 1.04616 1.07113 1.07604 1.10593 1.11063 1.14333 1.17702 1.19301 1.21175 1.22529 1.23885 1.26236 1.28142 1.28768 1.30243 1.32559 1.34322 1.35523 1.36622 1.37179 1.37923 1.39386 1.40775 1.41337 1.42109 1.43497 1.43570 1.44796 1.44979 1.46867 1.48729 1.49968 1.52734 1.54247 1.57398 1.59229 1.60985 1.62405 1.63996 1.68166 1.69262 1.70174 1.73734 1.77954 1.79058 1.81973 1.84059 1.87449 1.90075 1.92842 1.96240 1.97278 1.98666 2.00509 2.03586 2.05764 2.06945 2.08815 2.13183 2.17210 2.18891 2.21397 2.23759 2.26258 2.28247 2.36720 2.38360 2.40745 2.48899 2.54225 2.56085 2.57211 2.62341 2.63521 2.64373 2.67218 2.70383 2.73404 2.76996 2.78012 2.78573 2.80594 3.09841 3.10607 3.11137 3.11680 3.13334 3.15846 3.18313 3.18841 3.21075 3.23081 3.25865 3.26294 3.28593 3.29595 3.31761 3.32505 3.46118 3.48634 3.52679 3.66090 3.67606 3.68004 3.76617 3.77749 3.79987 3.80213 3.82359 3.82914 3.83611 3.84177 3.84521 3.86023 3.86982 3.87943 3.88275 3.90314 3.91870 3.94914 3.96942 4.08154 4.20025 4.22120 4.35309 4.64056 4.65001 4.94707 4.95142 4.96343 5.02588 5.10302 5.10326 5.28508 5.30949 5.35387 5.37830 5.53404 5.57858 5.58167 5.60949 5.61749 5.70253 5.74320 5.79878 6.29228 6.32183 6.37727 6.41885 6.43844 6.51125 6.57895 6.59312 6.61963 14.52815 49.82121 49.83415 49.86462 49.86927 49.89452 49.93777 66.82040 66.83821 66.84137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.969249 -0.419816 -0.478827 -0.469053 -0.753917 0.498203 0.371013 0.359484 0.329622 0.344044 -0.500129 0.384285 -0.684571 0.508188 0.560277 0.539022 -0.640148 0.335692 -0.620557 0.351735 -0.654460 0.340315 0.330349 1.00000 1.11694786e+00 1.49125633e+00 2.83900899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8390 3.7904 0.7216 4.7904 26.9644 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652 53.8909 -14.2744 -39.6165 -10.5618 -5.5917 -10.4652 134.9720 31.3131 -1.9640 6.7386 -5.4723 24.0247 -4.9527 -0.1131 -11.4084 21.8158 -168.3035 -419.2098 -295.8777 -91.4781 -92.8610 -59.2451 -79.1797 -16.7027 -9.0709 -316.6180 -448.3905 -145.9680 -8.0377 4.3197 -10.3537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0157803 8.159E-9 1.047E-5 40.3210513,-19.9542203,-20.3668309,-7.8088479,-0.3935119,12.3171318 C01 [X(B1F3H13O6)] -0.6430724 1.7251934 0.40272 0.000038078 -0.000014888 -0.000006837 -0.000005394 0.000013112 0.000011681 -0.000004782 0.000003417 0.000002856 -0.000008789 -0.000007220 0.000016890 -0.000019125 0.000008723 -0.000003642 0.000008511 -0.000002205 0.000004418 0.000002965 0.000002040 0.000013322 0.000002716 0.000010399 0.000006516 -0.000004254 0.000006007 -0.000014171 -0.000001284 -0.000008535 -0.000014634 0.000005230 0.000004999 0.000003045 0.000004522 -0.000003516 0.000006467 -0.000006759 -0.000002916 0.000005206 -0.000014885 -0.000017082 -0.000021281 0.000000520 0.000002864 0.000011811 0.000014411 -0.000005743 -0.000020247 0.000001677 0.000011541 -0.000003077 -0.000005902 0.000001271 -0.000005967 -0.000005757 0.000011268 0.000004679 -0.000002541 0.000014388 -0.000001384 -0.000014383 -0.000005749 0.000001988 0.000001555 -0.000003423 -0.000009015 0.000013670 -0.000018752 0.000011376 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:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization basicity/ CONF119 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; Optimization basicity/ CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF119/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 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4472 1.4383 1.6683 1.5381 0.9658 1.0248 0.9717 0.9757 0.9667 0.967 0.9913 1.098 1.0177 1.0167 1.5779 1.3505 1.57 0.9721 0.968 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9215 107.6331 113.4736 106.9702 108.2018 111.4236 115.0542 116.8723 112.3398 111.4239 107.6941 109.5921 105.2905 105.2117 108.9766 108.6962 111.173 105.4475 99.3587 104.1264 106.4232 111.0489 110.854 105.152 110.8665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 9 18 8 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.2954 169.7375 173.9811 178.9879 179.4895 181.8482 179.8208 181.395 180.3104 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 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -50.1631 66.7571 -175.1721 173.734 -55.6533 52.7402 -176.6472 -64.5871 66.0255 83.9463 -30.134 -20.5839 -135.8196 -151.4818 93.2825 -120.1523 126.6419 -5.6548 -118.8606 -119.6811 -10.108 -4.7913 104.7818 -152.1023 -35.4409 94.029 -149.3096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00058 0.00200 0.00245 0.00299 0.00452 0.00635 0.00904 0.00970 0.01333 0.01585 0.01604 0.01654 0.01861 0.02104 0.02150 0.02586 0.02888 0.02982 0.03043 0.03230 0.03392 0.03613 0.03685 0.03905 0.04191 0.04370 0.05131 0.05474 0.05789 0.06599 0.07087 0.07368 0.07721 0.08414 0.08608 0.08626 0.08921 0.09561 0.09788 0.10828 0.13907 0.17244 0.19097 0.23988 0.25368 0.28047 0.30374 0.34968 0.37105 0.38348 0.38837 0.43015 0.47538 0.49359 0.50586 0.51870 0.52088 0.52252 0.52265 0.52309 0.63575 0.88558 Angle between quadratic step and forces= 72.21 degrees. 1 2 0.00080433 0.00000070 0.00000051 0.00000010 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 2.65029 2.71197 2.73476 2.71803 3.15272 2.90655 1.82507 1.93655 1.83627 1.84372 1.82674 1.82736 1.87335 2.07497 1.92309 1.92126 2.98178 2.55211 2.96687 1.83701 1.82926 1.82741 1.90104 1.87855 1.98049 1.86698 1.88848 1.94471 2.00807 2.03981 1.96070 1.94471 1.87962 1.91274 1.83767 1.83629 1.90200 1.89711 1.94033 1.84041 1.73414 1.81735 1.85743 1.93817 1.93477 1.83525 1.93499 3.03198 2.86750 2.96248 3.03654 3.12393 3.13268 3.17385 3.13846 3.16594 3.14701 -0.87551 1.16513 -3.05733 3.03223 -0.97133 0.92049 -3.08308 -1.12726 1.15236 1.46514 -0.52594 -0.35926 -2.37050 -2.64386 1.62809 -2.09705 2.21032 -0.09869 -2.07451 -2.08883 -0.17642 -0.08362 1.82879 -2.65469 -0.61856 1.64112 -2.60594 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00014 0.00009 0.00041 -0.00053 -0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00021 -0.00015 -0.00009 0.00070 -0.00041 0.00053 0.00000 0.00000 -0.00000 0.00002 0.00009 -0.00005 0.00002 -0.00008 -0.00000 0.00007 0.00030 -0.00001 0.00089 -0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00000 0.00016 0.00001 -0.00026 0.00009 0.00000 -0.00018 -0.00034 -0.00007 -0.00055 0.00021 -0.00026 -0.00018 0.00011 0.00020 0.00013 0.00006 0.00009 0.00013 0.00010 0.00018 0.00026 0.00018 -0.00069 0.00091 -0.00064 0.00096 -0.00062 0.00098 -0.00029 -0.00018 0.00037 0.00034 -0.00084 -0.00086 0.00014 0.00017 0.00013 0.00017 -0.00038 -0.00047 -0.00043 -0.00053 -0.00127 -0.00195 -0.00132 -0.00200 -0.00007 0.00004 -0.00014 0.00009 0.00041 -0.00053 -0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00021 -0.00015 -0.00009 0.00070 -0.00041 0.00053 0.00000 0.00000 -0.00000 0.00002 0.00009 -0.00005 0.00002 -0.00008 -0.00000 0.00007 0.00030 -0.00001 0.00089 -0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00000 0.00016 0.00001 -0.00026 0.00009 0.00000 -0.00018 -0.00034 -0.00007 -0.00055 0.00021 -0.00026 -0.00018 0.00011 0.00020 0.00013 0.00006 0.00009 0.00013 0.00010 0.00018 0.00026 0.00018 -0.00069 0.00091 -0.00064 0.00096 -0.00062 0.00098 -0.00029 -0.00018 0.00037 0.00034 -0.00084 -0.00086 0.00014 0.00017 0.00013 0.00017 -0.00038 -0.00047 -0.00043 -0.00053 -0.00127 -0.00195 -0.00132 -0.00200 2.65022 2.71201 2.73462 2.71812 3.15313 2.90602 1.82506 1.93666 1.83627 1.84372 1.82673 1.82736 1.87332 2.07519 1.92294 1.92117 2.98248 2.55170 2.96740 1.83701 1.82927 1.82741 1.90106 1.87864 1.98044 1.86700 1.88840 1.94471 2.00815 2.04010 1.96068 1.94560 1.87960 1.91273 1.83761 1.83632 1.90200 1.89710 1.94050 1.84042 1.73388 1.81744 1.85744 1.93799 1.93443 1.83518 1.93444 3.03219 2.86723 2.96230 3.03665 3.12412 3.13281 3.17391 3.13856 3.16607 3.14711 -0.87533 1.16539 -3.05715 3.03154 -0.97043 0.91985 -3.08212 -1.12787 1.15334 1.46485 -0.52612 -0.35889 -2.37016 -2.64469 1.62723 -2.09692 2.21049 -0.09856 -2.07434 -2.08921 -0.17689 -0.08406 1.82826 -2.65596 -0.62051 1.63979 -2.60794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002683 0.000804 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.384860e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.4106782573 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) -0.0210504914 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402473 0.000000 1.435112 2.309070 0.000000 1.447172 2.300188 2.316508 0.000000 1.438318 2.375437 2.327626 2.384039 0.000000 2.536601 3.780720 2.853399 3.032792 1.538082 0.000000 3.849894 3.527837 4.179477 3.149403 5.202055 6.100267 0.000000 2.833950 3.024062 1.876073 3.208403 4.084159 4.686303 3.396533 0.000000 4.387783 5.611788 3.372512 4.647254 4.451369 3.539154 6.750492 4.238375 0.000000 6.143206 7.275331 5.991707 6.728107 5.022636 3.738384 9.741562 7.706866 4.632289 0.000000 3.423020 3.440972 3.557257 2.636047 4.784120 5.495229 0.971714 2.805315 5.854751 9.046261 0.000000 2.631073 2.851541 3.024726 1.668345 3.909874 4.614974 1.585098 2.843007 5.408125 8.234858 0.991336 0.000000 3.416015 4.730065 3.470765 3.715001 2.559143 1.024779 6.763683 5.213734 3.103239 3.069202 6.067699 5.220846 0.000000 3.396042 4.767129 3.083860 3.616188 2.935513 1.622670 6.451587 4.643532 2.127443 3.526021 5.664894 4.916892 1.017653 0.000000 3.319473 3.307565 3.060339 2.950726 4.739993 5.448310 1.692765 1.849045 5.400595 8.848392 1.098029 1.662085 6.011341 5.512194 0.000000 4.094010 5.313035 4.041202 4.613079 3.070268 1.661755 7.634208 5.814551 3.360618 2.116810 6.951699 6.123590 1.016688 1.653052 6.807473 0.000000 3.674534 4.968916 2.842217 3.762834 3.801128 2.927229 6.005541 3.847568 0.966667 4.734287 5.112039 4.587782 2.585625 1.577891 4.787215 3.116042 0.000000 2.950953 4.148669 1.930858 3.208140 3.327296 2.846524 5.282010 2.913391 1.542732 5.200574 4.425324 3.936784 2.849060 1.983327 3.993851 3.417374 0.972104 0.000000 3.539165 3.517817 2.792307 3.659521 4.888556 5.548053 2.939247 0.975655 5.002759 8.647479 2.445025 2.821237 6.075272 5.487041 1.350516 6.729096 4.600297 3.719456 0.000000 4.264692 4.421071 3.330356 4.285237 5.551260 6.006340 3.549401 1.556591 4.862151 8.882940 2.951395 3.417700 6.398964 5.687464 1.923538 7.038951 4.569341 3.783859 0.968004 0.000000 5.350923 6.424409 5.184815 6.071223 4.234553 3.077088 9.032213 6.920394 4.213313 0.966996 8.368460 7.568932 2.586583 3.059613 8.123038 1.569998 4.278592 4.592507 7.876234 8.161623 0.000000 5.489001 6.422916 5.496708 6.310509 4.236494 3.319012 9.282630 7.288615 5.026452 1.535922 8.696471 7.864120 3.070643 3.717619 8.475757 2.116977 5.020949 5.213136 8.250256 8.627299 0.967025 0.000000 2.014321 2.597092 3.188603 2.661293 0.965783 2.093705 5.408925 4.825139 5.333508 5.401894 5.118381 4.197492 3.075825 3.638135 5.236800 3.565516 4.637964 4.223097 5.548531 6.274318 4.674158 4.529966 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:-.5012,-.9708,-.1577;-1.4128,-1.7945,-.8341;-.4383,.2988,-.8237;-1.0302,-.7271,1.1671;.8291,-1.5146,-.1004;1.9243,-.6116,.4921;-4.1583,-.4513,.9274;-2.0693,1.1303,-1.2338;1.6303,2.8641,-.1066;5.5031,.3232,-.0493;-3.4791,.2373,1.0211;-2.617,-.2137,1.2109;2.5845,.0764,.8674;2.1301,.9784,.7421;-3.3345,.7452,.0584;3.4336,.0589,.3086;1.1993,2.2243,.476;.516,1.7978,-.0683;-3.0193,1.3218,-1.1215;-3.1001,2.2851,-1.0702;4.7345,.0533,-.5703;4.9388,-.8406,-.8776;.8485,-2.3967,.2923; 1.3613209 0.4401545 0.3929778 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= 2.43D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015780339121 -784.015780339 1 7.814015433933e+02 -3.192755375312e+03 9.539367244234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.90D+01 9.01D-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= 1.94D+00 1.37D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.32D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 3.83D-05 7.24D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.87D-08 2.84D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.25D-11 8.73D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.18D-14 3.03D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.34D-17 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.545 -0.284 79.511 -1.106 -2.002 73.219 77.650 0.630 76.561 -0.339 -1.683 69.979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6638.400S Wed Jun 28 22:09:08 2023 -24.66082 -24.65747 -24.64639 -19.20570 -19.18266 -19.16807 -19.15319 -19.14790 -19.13245 -6.86628 -1.20954 -1.16893 -1.16160 -1.10583 -1.08747 -1.05439 -1.03970 -1.03386 -1.01866 -0.60542 -0.59423 -0.58707 -0.58435 -0.57627 -0.56734 -0.55247 -0.55144 -0.53604 -0.50987 -0.50689 -0.45899 -0.45044 -0.43599 -0.43058 -0.42390 -0.41807 -0.41301 -0.40486 -0.40150 -0.39708 -0.38083 -0.36985 -0.36582 -0.35240 -0.34413 -0.33445 -0.00967 0.01046 0.01954 0.03350 0.04400 0.06394 0.08364 0.09260 0.10470 0.11530 0.11887 0.12150 0.13336 0.13869 0.14284 0.14693 0.15381 0.15948 0.16266 0.17138 0.17783 0.17944 0.19243 0.20123 0.20484 0.21242 0.21538 0.21837 0.22109 0.22668 0.24115 0.24440 0.24901 0.25631 0.26795 0.27216 0.27527 0.28224 0.29467 0.29864 0.30412 0.31709 0.32434 0.33065 0.34021 0.34350 0.35466 0.35937 0.37540 0.39727 0.40599 0.43597 0.45703 0.46296 0.47814 0.48049 0.48136 0.48663 0.49650 0.50458 0.51131 0.51583 0.52041 0.53606 0.54538 0.55120 0.57117 0.59248 0.62585 0.64128 0.65459 0.65774 0.66798 0.75304 0.88037 0.90843 0.92235 0.93300 0.94178 0.95110 0.95871 0.97198 0.98549 0.99800 1.01184 1.01361 1.02515 1.03441 1.04616 1.07113 1.07604 1.10593 1.11063 1.14333 1.17702 1.19301 1.21175 1.22529 1.23885 1.26236 1.28142 1.28768 1.30243 1.32559 1.34322 1.35523 1.36622 1.37179 1.37923 1.39386 1.40775 1.41337 1.42109 1.43497 1.43570 1.44796 1.44979 1.46867 1.48729 1.49968 1.52734 1.54247 1.57398 1.59229 1.60985 1.62405 1.63996 1.68166 1.69262 1.70174 1.73734 1.77954 1.79058 1.81973 1.84059 1.87449 1.90075 1.92842 1.96240 1.97278 1.98666 2.00509 2.03586 2.05764 2.06945 2.08815 2.13183 2.17210 2.18891 2.21397 2.23759 2.26258 2.28247 2.36720 2.38360 2.40745 2.48899 2.54225 2.56085 2.57211 2.62341 2.63521 2.64373 2.67218 2.70383 2.73404 2.76996 2.78012 2.78573 2.80594 3.09841 3.10607 3.11137 3.11680 3.13335 3.15846 3.18313 3.18841 3.21075 3.23081 3.25865 3.26294 3.28593 3.29595 3.31761 3.32505 3.46118 3.48634 3.52679 3.66091 3.67606 3.68004 3.76617 3.77749 3.79987 3.80213 3.82359 3.82914 3.83611 3.84177 3.84521 3.86023 3.86982 3.87943 3.88275 3.90314 3.91870 3.94914 3.96942 4.08154 4.20025 4.22119 4.35308 4.64056 4.65001 4.94707 4.95142 4.96343 5.02588 5.10302 5.10326 5.28508 5.30949 5.35387 5.37830 5.53404 5.57858 5.58167 5.60949 5.61749 5.70253 5.74320 5.79878 6.29228 6.32183 6.37727 6.41885 6.43844 6.51124 6.57895 6.59312 6.61963 14.52815 49.82121 49.83415 49.86462 49.86927 49.89452 49.93777 66.82040 66.83821 66.84137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.969251 -0.419817 -0.478828 -0.469054 -0.753916 0.498204 0.371012 0.359484 0.329622 0.344044 -0.500127 0.384285 -0.684572 0.508188 0.560276 0.539022 -0.640148 0.335691 -0.620556 0.351735 -0.654459 0.340315 0.330349 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.969251 -0.419817 -0.478828 -0.469054 -0.423567 0.815446 0.860842 0.025165 0.090663 0.029899 1.00000 1.11694846e+00 1.49125759e+00 2.83900169e-01 8.25449845e+01 -2.83820698e-01 7.95111636e+01 -1.10617504e+00 -2.00171148e+00 7.32194401e+01 0.0008 0.0012 0.0013 10.5534 13.6555 19.9705 25.3638 29.7519 49.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0157803 7.243E-9 1.042E-5 0.1717521 0.1904242 -783.8253561 -783.8244119 -783.8920512 40.3210578,-19.9542265,-20.3668313,-7.8088385,-0.3935187,12.3171312 C01 [X(B1F3H13O6)] -0.6430727 1.7251943 0.4027212 2.5427842 -0.0342268 0.0361409 0.1004895 2.2509708 -0.0136246 -0.036293 0.0140154 2.196962 -0.8007002 0.3118129 -0.0738894 0.2633331 -1.16539 0.1113358 -0.0517616 0.1087055 -0.60185 -0.7978057 -0.0735598 -0.1653058 -0.0635196 -0.9741946 -0.348925 -0.1687472 -0.3613199 -1.0146157 -1.1618641 -0.1700075 0.2544736 -0.1849482 -0.6908604 0.2189328 0.3180936 0.2066709 -0.9859485 -1.6192519 0.1464697 -0.13407 0.1304328 -1.1560948 0.0449189 -0.1339918 0.0791042 -0.7688949 0.6560337 -0.5418386 -0.0130621 -0.6092929 1.3524939 0.0327958 -0.0060641 0.0236002 0.401716 0.4731551 -0.0536268 -0.0625107 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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:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.4106782573 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) -0.0210504914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402473 0.000000 1.435112 2.309070 0.000000 1.447172 2.300188 2.316508 0.000000 1.438318 2.375437 2.327626 2.384039 0.000000 2.536601 3.780720 2.853399 3.032792 1.538082 0.000000 3.849894 3.527837 4.179477 3.149403 5.202055 6.100267 0.000000 2.833950 3.024062 1.876073 3.208403 4.084159 4.686303 3.396533 0.000000 4.387783 5.611788 3.372512 4.647254 4.451369 3.539154 6.750492 4.238375 0.000000 6.143206 7.275331 5.991707 6.728107 5.022636 3.738384 9.741562 7.706866 4.632289 0.000000 3.423020 3.440972 3.557257 2.636047 4.784120 5.495229 0.971714 2.805315 5.854751 9.046261 0.000000 2.631073 2.851541 3.024726 1.668345 3.909874 4.614974 1.585098 2.843007 5.408125 8.234858 0.991336 0.000000 3.416015 4.730065 3.470765 3.715001 2.559143 1.024779 6.763683 5.213734 3.103239 3.069202 6.067699 5.220846 0.000000 3.396042 4.767129 3.083860 3.616188 2.935513 1.622670 6.451587 4.643532 2.127443 3.526021 5.664894 4.916892 1.017653 0.000000 3.319473 3.307565 3.060339 2.950726 4.739993 5.448310 1.692765 1.849045 5.400595 8.848392 1.098029 1.662085 6.011341 5.512194 0.000000 4.094010 5.313035 4.041202 4.613079 3.070268 1.661755 7.634208 5.814551 3.360618 2.116810 6.951699 6.123590 1.016688 1.653052 6.807473 0.000000 3.674534 4.968916 2.842217 3.762834 3.801128 2.927229 6.005541 3.847568 0.966667 4.734287 5.112039 4.587782 2.585625 1.577891 4.787215 3.116042 0.000000 2.950953 4.148669 1.930858 3.208140 3.327296 2.846524 5.282010 2.913391 1.542732 5.200574 4.425324 3.936784 2.849060 1.983327 3.993851 3.417374 0.972104 0.000000 3.539165 3.517817 2.792307 3.659521 4.888556 5.548053 2.939247 0.975655 5.002759 8.647479 2.445025 2.821237 6.075272 5.487041 1.350516 6.729096 4.600297 3.719456 0.000000 4.264692 4.421071 3.330356 4.285237 5.551260 6.006340 3.549401 1.556591 4.862151 8.882940 2.951395 3.417700 6.398964 5.687464 1.923538 7.038951 4.569341 3.783859 0.968004 0.000000 5.350923 6.424409 5.184815 6.071223 4.234553 3.077088 9.032213 6.920394 4.213313 0.966996 8.368460 7.568932 2.586583 3.059613 8.123038 1.569998 4.278592 4.592507 7.876234 8.161623 0.000000 5.489001 6.422916 5.496708 6.310509 4.236494 3.319012 9.282630 7.288615 5.026452 1.535922 8.696471 7.864120 3.070643 3.717619 8.475757 2.116977 5.020949 5.213136 8.250256 8.627299 0.967025 0.000000 2.014321 2.597092 3.188603 2.661293 0.965783 2.093705 5.408925 4.825139 5.333508 5.401894 5.118381 4.197492 3.075825 3.638135 5.236800 3.565516 4.637964 4.223097 5.548531 6.274318 4.674158 4.529966 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:-.5012,-.9708,-.1577;-1.4128,-1.7945,-.8341;-.4383,.2988,-.8237;-1.0302,-.7271,1.1671;.8291,-1.5146,-.1004;1.9243,-.6116,.4921;-4.1583,-.4513,.9274;-2.0693,1.1303,-1.2338;1.6303,2.8641,-.1066;5.5031,.3232,-.0493;-3.4791,.2373,1.0211;-2.617,-.2137,1.2109;2.5845,.0764,.8674;2.1301,.9784,.7421;-3.3345,.7452,.0584;3.4336,.0589,.3086;1.1993,2.2243,.476;.516,1.7978,-.0683;-3.0193,1.3218,-1.1215;-3.1001,2.2851,-1.0702;4.7345,.0533,-.5703;4.9388,-.8406,-.8776;.8485,-2.3967,.2923; 1.3613209 0.4401545 0.3929778 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= 2.43D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015780339124 -784.015780339115 0.000000000009 -784.015780339 2 7.814015356619e+02 -3.192755366823e+03 9.539367236666e+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. PT179.400S Wed Jun 28 22:09:31 2023 -24.66082 -24.65747 -24.64639 -19.20570 -19.18266 -19.16807 -19.15319 -19.14790 -19.13245 -6.86628 -1.20954 -1.16893 -1.16160 -1.10583 -1.08747 -1.05439 -1.03970 -1.03386 -1.01866 -0.60542 -0.59423 -0.58707 -0.58435 -0.57627 -0.56734 -0.55247 -0.55144 -0.53604 -0.50987 -0.50689 -0.45899 -0.45044 -0.43599 -0.43058 -0.42390 -0.41807 -0.41301 -0.40486 -0.40150 -0.39708 -0.38083 -0.36985 -0.36582 -0.35240 -0.34413 -0.33445 -0.00967 0.01046 0.01954 0.03350 0.04400 0.06394 0.08364 0.09260 0.10470 0.11530 0.11887 0.12150 0.13336 0.13869 0.14284 0.14693 0.15381 0.15948 0.16266 0.17138 0.17783 0.17944 0.19243 0.20123 0.20484 0.21242 0.21538 0.21837 0.22109 0.22668 0.24115 0.24440 0.24901 0.25631 0.26795 0.27216 0.27527 0.28224 0.29467 0.29864 0.30412 0.31709 0.32434 0.33065 0.34021 0.34350 0.35466 0.35937 0.37540 0.39727 0.40599 0.43597 0.45703 0.46296 0.47814 0.48049 0.48136 0.48663 0.49650 0.50458 0.51131 0.51583 0.52041 0.53606 0.54538 0.55120 0.57117 0.59248 0.62585 0.64128 0.65459 0.65774 0.66798 0.75304 0.88037 0.90843 0.92235 0.93300 0.94178 0.95110 0.95871 0.97198 0.98549 0.99800 1.01184 1.01361 1.02515 1.03441 1.04616 1.07113 1.07604 1.10593 1.11063 1.14333 1.17702 1.19301 1.21175 1.22529 1.23885 1.26236 1.28142 1.28768 1.30243 1.32559 1.34322 1.35523 1.36622 1.37179 1.37923 1.39386 1.40775 1.41337 1.42109 1.43497 1.43570 1.44796 1.44979 1.46867 1.48729 1.49968 1.52734 1.54247 1.57398 1.59229 1.60985 1.62405 1.63996 1.68166 1.69262 1.70174 1.73734 1.77954 1.79058 1.81973 1.84059 1.87449 1.90075 1.92842 1.96240 1.97278 1.98666 2.00509 2.03586 2.05764 2.06945 2.08815 2.13183 2.17210 2.18891 2.21397 2.23759 2.26258 2.28247 2.36720 2.38360 2.40745 2.48899 2.54225 2.56085 2.57211 2.62341 2.63521 2.64373 2.67218 2.70383 2.73404 2.76996 2.78012 2.78573 2.80594 3.09841 3.10607 3.11137 3.11680 3.13334 3.15846 3.18313 3.18841 3.21075 3.23081 3.25865 3.26294 3.28593 3.29595 3.31761 3.32505 3.46118 3.48634 3.52679 3.66090 3.67606 3.68004 3.76617 3.77749 3.79987 3.80213 3.82359 3.82914 3.83611 3.84177 3.84521 3.86023 3.86982 3.87943 3.88275 3.90314 3.91870 3.94914 3.96942 4.08154 4.20025 4.22119 4.35308 4.64056 4.65001 4.94707 4.95142 4.96343 5.02588 5.10302 5.10326 5.28508 5.30949 5.35387 5.37830 5.53404 5.57858 5.58167 5.60949 5.61749 5.70253 5.74320 5.79878 6.29228 6.32183 6.37727 6.41885 6.43844 6.51125 6.57895 6.59312 6.61963 14.52815 49.82121 49.83415 49.86462 49.86927 49.89452 49.93777 66.82040 66.83821 66.84137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.969250 -0.419817 -0.478827 -0.469053 -0.753916 0.498203 0.371013 0.359484 0.329622 0.344044 -0.500128 0.384285 -0.684572 0.508188 0.560276 0.539022 -0.640148 0.335692 -0.620557 0.351735 -0.654460 0.340315 0.330349 1.00000 2.8390 3.7904 0.7216 4.7904 26.9643 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652 53.8909 -14.2744 -39.6165 -10.5618 -5.5917 -10.4652 134.9720 31.3131 -1.9640 6.7386 -5.4723 24.0247 -4.9527 -0.1131 -11.4084 21.8158 -168.3038 -419.2098 -295.8777 -91.4781 -92.8610 -59.2450 -79.1797 -16.7027 -9.0709 -316.6181 -448.3905 -145.9680 -8.0377 4.3197 -10.3537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF119 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157803 RMSD=6.959e-09 Dipole=-0.6430725,1.7251936,0.4027207 Quadrupole=40.3210533,-19.9542228,-20.3668304,-7.808844,-0.3935142,12.3171317 PG=C01 [X(B1F3H13O6)] 0 0.0937436014 -1.1334314137 -0.2486449789 0 0.6969935633 -2.3772461685 -0.0121193183 0 0.3377461335 -0.2764348085 0.8763282206 0 0.7560777759 -0.5344562494 -1.3874373695 0 -1.3279096313 -1.2154085747 -0.4509851105 0 -2.0911618573 0.1146993804 -0.5691141546 0 3.8165833891 -1.2586856187 -1.2215044425 0 2.1033791872 -0.168974841 1.5013432363 0 -0.8944707526 2.8241720065 1.3679711963 0 -5.3034659866 1.7057952871 0.4915592996 0 3.3603908686 -0.4317622389 -0.9927813444 0 2.4221050172 -0.5094863588 -1.3031451803 0 -2.5105804713 1.0492488921 -0.5987343457 0 -1.8353946069 1.6594967575 -0.1433884262 0 3.297180905 -0.3360182826 0.0992377171 0 -3.3670986722 1.0447388199 -0.0510017098 0 -0.6179825307 2.3808767945 0.5546516691 0 -0.1158681797 1.6000898837 0.8431643657 0 3.0747847082 -0.2203648266 1.4262862972 0 3.4201883159 0.6181202084 1.7649173315 0 -4.6749080281 1.0472560266 0.8176313937 0 -5.1367093903 0.2005331181 0.7473633998 0 -1.5626873507 -1.8214960564 -1.1653199599 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.4106782573 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) -0.0210504914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402473 0.000000 1.435112 2.309070 0.000000 1.447172 2.300188 2.316508 0.000000 1.438318 2.375437 2.327626 2.384039 0.000000 2.536601 3.780720 2.853399 3.032792 1.538082 0.000000 3.849894 3.527837 4.179477 3.149403 5.202055 6.100267 0.000000 2.833950 3.024062 1.876073 3.208403 4.084159 4.686303 3.396533 0.000000 4.387783 5.611788 3.372512 4.647254 4.451369 3.539154 6.750492 4.238375 0.000000 6.143206 7.275331 5.991707 6.728107 5.022636 3.738384 9.741562 7.706866 4.632289 0.000000 3.423020 3.440972 3.557257 2.636047 4.784120 5.495229 0.971714 2.805315 5.854751 9.046261 0.000000 2.631073 2.851541 3.024726 1.668345 3.909874 4.614974 1.585098 2.843007 5.408125 8.234858 0.991336 0.000000 3.416015 4.730065 3.470765 3.715001 2.559143 1.024779 6.763683 5.213734 3.103239 3.069202 6.067699 5.220846 0.000000 3.396042 4.767129 3.083860 3.616188 2.935513 1.622670 6.451587 4.643532 2.127443 3.526021 5.664894 4.916892 1.017653 0.000000 3.319473 3.307565 3.060339 2.950726 4.739993 5.448310 1.692765 1.849045 5.400595 8.848392 1.098029 1.662085 6.011341 5.512194 0.000000 4.094010 5.313035 4.041202 4.613079 3.070268 1.661755 7.634208 5.814551 3.360618 2.116810 6.951699 6.123590 1.016688 1.653052 6.807473 0.000000 3.674534 4.968916 2.842217 3.762834 3.801128 2.927229 6.005541 3.847568 0.966667 4.734287 5.112039 4.587782 2.585625 1.577891 4.787215 3.116042 0.000000 2.950953 4.148669 1.930858 3.208140 3.327296 2.846524 5.282010 2.913391 1.542732 5.200574 4.425324 3.936784 2.849060 1.983327 3.993851 3.417374 0.972104 0.000000 3.539165 3.517817 2.792307 3.659521 4.888556 5.548053 2.939247 0.975655 5.002759 8.647479 2.445025 2.821237 6.075272 5.487041 1.350516 6.729096 4.600297 3.719456 0.000000 4.264692 4.421071 3.330356 4.285237 5.551260 6.006340 3.549401 1.556591 4.862151 8.882940 2.951395 3.417700 6.398964 5.687464 1.923538 7.038951 4.569341 3.783859 0.968004 0.000000 5.350923 6.424409 5.184815 6.071223 4.234553 3.077088 9.032213 6.920394 4.213313 0.966996 8.368460 7.568932 2.586583 3.059613 8.123038 1.569998 4.278592 4.592507 7.876234 8.161623 0.000000 5.489001 6.422916 5.496708 6.310509 4.236494 3.319012 9.282630 7.288615 5.026452 1.535922 8.696471 7.864120 3.070643 3.717619 8.475757 2.116977 5.020949 5.213136 8.250256 8.627299 0.967025 0.000000 2.014321 2.597092 3.188603 2.661293 0.965783 2.093705 5.408925 4.825139 5.333508 5.401894 5.118381 4.197492 3.075825 3.638135 5.236800 3.565516 4.637964 4.223097 5.548531 6.274318 4.674158 4.529966 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:-.5012,-.9708,-.1577;-1.4128,-1.7945,-.8341;-.4383,.2988,-.8237;-1.0302,-.7271,1.1671;.8291,-1.5146,-.1004;1.9243,-.6116,.4921;-4.1583,-.4513,.9274;-2.0693,1.1303,-1.2338;1.6303,2.8641,-.1066;5.5031,.3232,-.0493;-3.4791,.2373,1.0211;-2.617,-.2137,1.2109;2.5845,.0764,.8674;2.1301,.9784,.7421;-3.3345,.7452,.0584;3.4336,.0589,.3086;1.1993,2.2243,.476;.516,1.7978,-.0683;-3.0193,1.3218,-1.1215;-3.1001,2.2851,-1.0702;4.7345,.0533,-.5703;4.9388,-.8406,-.8776;.8485,-2.3967,.2923; 1.3613209 0.4401545 0.3929778 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= 2.43D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015780339125 -784.015780339115 0.000000000010 -784.015780339 2 7.814015356619e+02 -3.192755366823e+03 9.539367236666e+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. PT1418.300S Wed Jun 28 22:12:52 2023 -24.66082 -24.65747 -24.64639 -19.20570 -19.18266 -19.16807 -19.15319 -19.14790 -19.13245 -6.86628 -1.20954 -1.16893 -1.16160 -1.10583 -1.08747 -1.05439 -1.03970 -1.03386 -1.01866 -0.60542 -0.59423 -0.58707 -0.58435 -0.57627 -0.56734 -0.55247 -0.55144 -0.53604 -0.50987 -0.50689 -0.45899 -0.45044 -0.43599 -0.43058 -0.42390 -0.41807 -0.41301 -0.40486 -0.40150 -0.39708 -0.38083 -0.36985 -0.36582 -0.35240 -0.34413 -0.33445 -0.00967 0.01046 0.01954 0.03350 0.04400 0.06394 0.08364 0.09260 0.10470 0.11530 0.11887 0.12150 0.13336 0.13869 0.14284 0.14693 0.15381 0.15948 0.16266 0.17138 0.17783 0.17944 0.19243 0.20123 0.20484 0.21242 0.21538 0.21837 0.22109 0.22668 0.24115 0.24440 0.24901 0.25631 0.26795 0.27216 0.27527 0.28224 0.29467 0.29864 0.30412 0.31709 0.32434 0.33065 0.34021 0.34350 0.35466 0.35937 0.37540 0.39727 0.40599 0.43597 0.45703 0.46296 0.47814 0.48049 0.48136 0.48663 0.49650 0.50458 0.51131 0.51583 0.52041 0.53606 0.54538 0.55120 0.57117 0.59248 0.62585 0.64128 0.65459 0.65774 0.66798 0.75304 0.88037 0.90843 0.92235 0.93300 0.94178 0.95110 0.95871 0.97198 0.98549 0.99800 1.01184 1.01361 1.02515 1.03441 1.04616 1.07113 1.07604 1.10593 1.11063 1.14333 1.17702 1.19301 1.21175 1.22529 1.23885 1.26236 1.28142 1.28768 1.30243 1.32559 1.34322 1.35523 1.36622 1.37179 1.37923 1.39386 1.40775 1.41337 1.42109 1.43497 1.43570 1.44796 1.44979 1.46867 1.48729 1.49968 1.52734 1.54247 1.57398 1.59229 1.60985 1.62405 1.63996 1.68166 1.69262 1.70174 1.73734 1.77954 1.79058 1.81973 1.84059 1.87449 1.90075 1.92842 1.96240 1.97278 1.98666 2.00509 2.03586 2.05764 2.06945 2.08815 2.13183 2.17210 2.18891 2.21397 2.23759 2.26258 2.28247 2.36720 2.38360 2.40745 2.48899 2.54225 2.56085 2.57211 2.62341 2.63521 2.64373 2.67218 2.70383 2.73404 2.76996 2.78012 2.78573 2.80594 3.09841 3.10607 3.11137 3.11680 3.13334 3.15846 3.18313 3.18841 3.21075 3.23081 3.25865 3.26294 3.28593 3.29595 3.31761 3.32505 3.46118 3.48634 3.52679 3.66090 3.67606 3.68004 3.76617 3.77749 3.79987 3.80213 3.82359 3.82914 3.83611 3.84177 3.84521 3.86023 3.86982 3.87943 3.88275 3.90314 3.91870 3.94914 3.96942 4.08154 4.20025 4.22119 4.35308 4.64056 4.65001 4.94707 4.95142 4.96343 5.02588 5.10302 5.10326 5.28508 5.30949 5.35387 5.37830 5.53404 5.57858 5.58167 5.60949 5.61749 5.70253 5.74320 5.79878 6.29228 6.32183 6.37727 6.41885 6.43844 6.51125 6.57895 6.59312 6.61963 14.52815 49.82121 49.83415 49.86462 49.86927 49.89452 49.93777 66.82040 66.83821 66.84137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.969250 -0.419817 -0.478827 -0.469053 -0.753916 0.498203 0.371013 0.359484 0.329622 0.344044 -0.500128 0.384285 -0.684572 0.508188 0.560276 0.539022 -0.640148 0.335692 -0.620557 0.351735 -0.654460 0.340315 0.330349 1.00000 2.8390 3.7904 0.7216 4.7904 26.9643 -41.2009 -66.5430 -10.5618 -5.5917 -10.4652 53.8909 -14.2744 -39.6165 -10.5618 -5.5917 -10.4652 134.9720 31.3131 -1.9640 6.7386 -5.4723 24.0247 -4.9527 -0.1131 -11.4084 21.8158 -168.3038 -419.2098 -295.8777 -91.4781 -92.8610 -59.2450 -79.1797 -16.7027 -9.0709 -316.6181 -448.3905 -145.9680 -8.0377 4.3197 -10.3537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/CONF119 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157803 RMSD=6.959e-09 Dipole=-0.6430725,1.7251936,0.4027207 Quadrupole=40.3210533,-19.9542228,-20.3668304,-7.808844,-0.3935142,12.3171317 PG=C01 [X(B1F3H13O6)] 0 0.0937436014 -1.1334314137 -0.2486449789 0 0.6969935633 -2.3772461685 -0.0121193183 0 0.3377461335 -0.2764348085 0.8763282206 0 0.7560777759 -0.5344562494 -1.3874373695 0 -1.3279096313 -1.2154085747 -0.4509851105 0 -2.0911618573 0.1146993804 -0.5691141546 0 3.8165833891 -1.2586856187 -1.2215044425 0 2.1033791872 -0.168974841 1.5013432363 0 -0.8944707526 2.8241720065 1.3679711963 0 -5.3034659866 1.7057952871 0.4915592996 0 3.3603908686 -0.4317622389 -0.9927813444 0 2.4221050172 -0.5094863588 -1.3031451803 0 -2.5105804713 1.0492488921 -0.5987343457 0 -1.8353946069 1.6594967575 -0.1433884262 0 3.297180905 -0.3360182826 0.0992377171 0 -3.3670986722 1.0447388199 -0.0510017098 0 -0.6179825307 2.3808767945 0.5546516691 0 -0.1158681797 1.6000898837 0.8431643657 0 3.0747847082 -0.2203648266 1.4262862972 0 3.4201883159 0.6181202084 1.7649173315 0 -4.6749080281 1.0472560266 0.8176313937 0 -5.1367093903 0.2005331181 0.7473633998 0 -1.5626873507 -1.8214960564 -1.1653199599 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0937,-1.1334,-.2486;.697,-2.3772,-.0121;.3377,-.2764,.8763;.7561,-.5345,-1.3874;-1.3279,-1.2154,-.451;-2.0912,.1147,-.5691;3.8166,-1.2587,-1.2215;2.1034,-.169,1.5013;-.8945,2.8242,1.368;-5.3035,1.7058,.4916;3.3604,-.4318,-.9928;2.4221,-.5095,-1.3031;-2.5106,1.0492,-.5987;-1.8354,1.6595,-.1434;3.2972,-.336,.0992;-3.3671,1.0447,-.051;-.618,2.3809,.5547;-.1159,1.6001,.8432;3.0748,-.2204,1.4263;3.4202,.6181,1.7649;-4.6749,1.0473,.8176;-5.1367,.2005,.7474;-1.5627,-1.8215,-1.1653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 673.4106782573 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) -0.0210504914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402473 0.000000 1.435112 2.309070 0.000000 1.447172 2.300188 2.316508 0.000000 1.438318 2.375437 2.327626 2.384039 0.000000 2.536601 3.780720 2.853399 3.032792 1.538082 0.000000 3.849894 3.527837 4.179477 3.149403 5.202055 6.100267 0.000000 2.833950 3.024062 1.876073 3.208403 4.084159 4.686303 3.396533 0.000000 4.387783 5.611788 3.372512 4.647254 4.451369 3.539154 6.750492 4.238375 0.000000 6.143206 7.275331 5.991707 6.728107 5.022636 3.738384 9.741562 7.706866 4.632289 0.000000 3.423020 3.440972 3.557257 2.636047 4.784120 5.495229 0.971714 2.805315 5.854751 9.046261 0.000000 2.631073 2.851541 3.024726 1.668345 3.909874 4.614974 1.585098 2.843007 5.408125 8.234858 0.991336 0.000000 3.416015 4.730065 3.470765 3.715001 2.559143 1.024779 6.763683 5.213734 3.103239 3.069202 6.067699 5.220846 0.000000 3.396042 4.767129 3.083860 3.616188 2.935513 1.622670 6.451587 4.643532 2.127443 3.526021 5.664894 4.916892 1.017653 0.000000 3.319473 3.307565 3.060339 2.950726 4.739993 5.448310 1.692765 1.849045 5.400595 8.848392 1.098029 1.662085 6.011341 5.512194 0.000000 4.094010 5.313035 4.041202 4.613079 3.070268 1.661755 7.634208 5.814551 3.360618 2.116810 6.951699 6.123590 1.016688 1.653052 6.807473 0.000000 3.674534 4.968916 2.842217 3.762834 3.801128 2.927229 6.005541 3.847568 0.966667 4.734287 5.112039 4.587782 2.585625 1.577891 4.787215 3.116042 0.000000 2.950953 4.148669 1.930858 3.208140 3.327296 2.846524 5.282010 2.913391 1.542732 5.200574 4.425324 3.936784 2.849060 1.983327 3.993851 3.417374 0.972104 0.000000 3.539165 3.517817 2.792307 3.659521 4.888556 5.548053 2.939247 0.975655 5.002759 8.647479 2.445025 2.821237 6.075272 5.487041 1.350516 6.729096 4.600297 3.719456 0.000000 4.264692 4.421071 3.330356 4.285237 5.551260 6.006340 3.549401 1.556591 4.862151 8.882940 2.951395 3.417700 6.398964 5.687464 1.923538 7.038951 4.569341 3.783859 0.968004 0.000000 5.350923 6.424409 5.184815 6.071223 4.234553 3.077088 9.032213 6.920394 4.213313 0.966996 8.368460 7.568932 2.586583 3.059613 8.123038 1.569998 4.278592 4.592507 7.876234 8.161623 0.000000 5.489001 6.422916 5.496708 6.310509 4.236494 3.319012 9.282630 7.288615 5.026452 1.535922 8.696471 7.864120 3.070643 3.717619 8.475757 2.116977 5.020949 5.213136 8.250256 8.627299 0.967025 0.000000 2.014321 2.597092 3.188603 2.661293 0.965783 2.093705 5.408925 4.825139 5.333508 5.401894 5.118381 4.197492 3.075825 3.638135 5.236800 3.565516 4.637964 4.223097 5.548531 6.274318 4.674158 4.529966 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:-.5012,-.9708,-.1577;-1.4128,-1.7945,-.8341;-.4383,.2988,-.8237;-1.0302,-.7271,1.1671;.8291,-1.5146,-.1004;1.9243,-.6116,.4921;-4.1583,-.4513,.9274;-2.0693,1.1303,-1.2338;1.6303,2.8641,-.1066;5.5031,.3232,-.0493;-3.4791,.2373,1.0211;-2.617,-.2137,1.2109;2.5845,.0764,.8674;2.1301,.9784,.7421;-3.3345,.7452,.0584;3.4336,.0589,.3086;1.1993,2.2243,.476;.516,1.7978,-.0683;-3.0193,1.3218,-1.1215;-3.1001,2.2851,-1.0702;4.7345,.0533,-.5703;4.9388,-.8406,-.8776;.8485,-2.3967,.2923; 1.3613209 0.4401545 0.3929778 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.37D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020720162376 -784.054039693142 -0.033319530766 -784.054188510563 -0.000148817420 -784.054338589489 -0.000150078927 -784.054345991568 -0.000007402079 -784.054346777168 -0.000000785600 -784.054346795844 -0.000000018677 -784.054346803015 -0.000000007171 -784.054346803089 -0.000000000073 -784.054346803 9 7.812896246692e+02 -3.192939659349e+03 9.541943607206e+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. PT2280.400S Wed Jun 28 22:17:37 2023 -24.65899 -24.65562 -24.64436 -19.20504 -19.18212 -19.16781 -19.15286 -19.14768 -19.13074 -6.85625 -1.20587 -1.16616 -1.15845 -1.10456 -1.08643 -1.05320 -1.03863 -1.03268 -1.01609 -0.60362 -0.59243 -0.58588 -0.58217 -0.57505 -0.56582 -0.55130 -0.55006 -0.53301 -0.50694 -0.50395 -0.45844 -0.44983 -0.43520 -0.42952 -0.42288 -0.41772 -0.41290 -0.40490 -0.40072 -0.39643 -0.38004 -0.36877 -0.36597 -0.35269 -0.34435 -0.33391 -0.01047 0.01003 0.01869 0.03257 0.04284 0.06236 0.08123 0.09050 0.10213 0.11227 0.11652 0.11765 0.13054 0.13462 0.14100 0.14483 0.14995 0.15672 0.15869 0.16847 0.17165 0.17696 0.18910 0.19783 0.19923 0.20542 0.21215 0.21278 0.21772 0.22319 0.23084 0.23821 0.24349 0.24968 0.26090 0.26329 0.27162 0.27617 0.28710 0.29081 0.29709 0.29791 0.30851 0.31465 0.32605 0.33421 0.34198 0.34776 0.36070 0.37923 0.38380 0.40814 0.41633 0.42028 0.43368 0.44219 0.45622 0.46511 0.47039 0.47462 0.48501 0.48907 0.49552 0.50210 0.51205 0.51981 0.52511 0.53663 0.54216 0.55736 0.56645 0.57483 0.60390 0.60870 0.62184 0.62709 0.63300 0.65545 0.66119 0.66438 0.67304 0.69116 0.70166 0.70795 0.73035 0.75265 0.75302 0.78889 0.78954 0.80568 0.80895 0.81563 0.82163 0.82723 0.83873 0.84503 0.85846 0.87146 0.88046 0.89385 0.90107 0.91717 0.92239 0.93992 0.94384 0.96392 0.97855 0.98378 0.99152 0.99862 1.01555 1.02424 1.02537 1.03692 1.04523 1.05410 1.05888 1.07383 1.08589 1.09373 1.10307 1.11702 1.13011 1.13488 1.14683 1.16301 1.16758 1.16811 1.18818 1.19380 1.20220 1.20984 1.21313 1.21551 1.23222 1.24948 1.25447 1.27220 1.28732 1.29323 1.30184 1.31364 1.33154 1.33562 1.33910 1.34813 1.35598 1.37113 1.38562 1.39161 1.39810 1.40978 1.42295 1.43617 1.44319 1.45942 1.46368 1.47712 1.48847 1.50179 1.50463 1.52907 1.54323 1.54558 1.55197 1.57302 1.58361 1.59182 1.59956 1.60641 1.62502 1.64073 1.65674 1.66610 1.67950 1.68659 1.70168 1.71187 1.72982 1.73174 1.75560 1.79397 1.80327 1.82527 1.84479 1.86957 1.88687 1.92928 1.95088 1.98242 1.99294 2.02919 2.06127 2.09338 2.16213 2.17770 2.21580 2.22985 2.25415 2.26449 2.29151 2.30092 2.40690 2.45786 2.50918 2.52774 2.58052 2.65813 2.66881 2.69241 2.71773 2.73193 2.74664 2.75618 2.77900 2.78826 2.79082 2.81025 2.85870 2.89917 2.92187 2.95516 2.97270 3.01167 3.01465 3.11263 3.13223 3.14325 3.15003 3.18785 3.19987 3.21970 3.24391 3.25484 3.27159 3.28982 3.30430 3.33135 3.33556 3.36027 3.37132 3.38496 3.39618 3.41230 3.41797 3.43668 3.44920 3.46407 3.48043 3.48312 3.49804 3.51327 3.53849 3.56529 3.62689 3.65900 3.69418 3.72212 3.74370 3.74963 3.85611 3.90258 3.95047 3.96886 3.98965 4.00146 4.02278 4.04410 4.05546 4.06836 4.08495 4.09931 4.11445 4.15385 4.18053 4.22071 4.22755 4.26113 4.29234 4.30506 4.32283 4.40549 4.42936 4.44515 4.55069 4.59158 4.60399 4.64533 4.65359 4.66318 4.66691 4.68436 4.68875 4.73006 4.74247 4.74705 4.74746 4.78164 4.81009 4.81509 4.85012 4.85819 4.86827 4.87698 4.89008 4.92484 4.93003 4.95442 4.98321 4.99550 5.00754 5.02975 5.05205 5.06666 5.06944 5.08158 5.09301 5.11334 5.12057 5.14564 5.14989 5.15480 5.18459 5.20776 5.21822 5.24668 5.26840 5.27051 5.28060 5.28756 5.29637 5.32017 5.34456 5.36838 5.38733 5.39254 5.41027 5.42266 5.44923 5.45637 5.46914 5.51325 5.53773 5.56957 5.57618 5.58638 5.59205 5.60379 5.61138 5.63706 5.65833 5.69951 5.70958 5.71792 5.73354 5.74256 5.77508 5.83093 5.85384 5.89382 5.90840 5.96489 6.16153 6.40347 6.43841 6.47391 6.51698 6.56540 6.59520 6.64404 6.64924 6.65316 6.66272 6.67296 6.69330 6.71179 6.72322 6.76095 6.77539 6.78233 6.79086 6.85252 6.86677 6.88830 6.93917 6.94320 6.96100 6.97207 6.98428 6.99711 7.00961 7.01895 7.07285 7.07720 7.10318 7.13131 7.15516 7.20617 7.30152 7.35620 7.37961 7.43954 7.45742 7.64940 8.03353 8.06889 14.34137 14.36077 14.36705 14.37179 14.37915 14.38596 14.39051 14.39415 14.40339 14.41436 14.42488 14.42595 14.44235 14.45023 14.45524 14.47544 14.48959 14.54576 14.64305 14.64394 14.66686 14.67578 14.79697 14.86329 14.88952 14.95108 14.97266 15.02066 15.04861 15.05629 16.02863 19.33655 19.34178 19.34665 19.37030 19.38919 19.40564 19.42450 19.42645 19.46150 19.50262 19.53568 19.55109 19.57448 19.63757 19.63904 49.92791 49.95450 49.98777 50.02889 50.03687 50.16745 66.97625 67.05203 67.06219 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 1.305135 -0.466326 -0.509524 -0.504326 -1.041431 0.663493 0.317561 0.407692 0.293904 0.313797 -0.571442 0.435608 -0.879087 0.604171 0.719490 0.631705 -0.707639 0.395342 -0.693972 0.309959 -0.639838 0.310095 0.305632 1.00000 2.7277 3.8927 0.8065 4.8211 27.0196 -41.1607 -65.6385 -10.3538 -5.4672 -10.1391 53.6128 -14.5675 -39.0453 -10.3538 -5.4672 -10.1391 128.9622 31.3620 -1.4901 6.8288 -3.2970 23.4731 -5.0923 0.2845 -10.6544 21.5774 -181.1773 -419.3537 -293.2272 -88.0558 -92.0253 -57.9938 -76.7741 -15.8273 -8.4482 -315.7765 -441.6639 -144.8308 -8.2728 4.4004 -10.5659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF119water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543468 RMSD=6.699e-09 Dipole=-0.5877957,1.7615715,0.3862014 Quadrupole=40.0318072,-19.8013688,-20.2304384,-7.9054095,-0.4637206,11.930453 PG=C01 [X(B1F3H13O6)] 0 0.0937436014 -1.1334314137 -0.2486449789 0 0.6969935633 -2.3772461685 -0.0121193183 0 0.3377461335 -0.2764348085 0.8763282206 0 0.7560777759 -0.5344562494 -1.3874373695 0 -1.3279096313 -1.2154085747 -0.4509851105 0 -2.0911618573 0.1146993804 -0.5691141546 0 3.8165833891 -1.2586856187 -1.2215044425 0 2.1033791872 -0.168974841 1.5013432363 0 -0.8944707526 2.8241720065 1.3679711963 0 -5.3034659866 1.7057952871 0.4915592996 0 3.3603908686 -0.4317622389 -0.9927813444 0 2.4221050172 -0.5094863588 -1.3031451803 0 -2.5105804713 1.0492488921 -0.5987343457 0 -1.8353946069 1.6594967575 -0.1433884262 0 3.297180905 -0.3360182826 0.0992377171 0 -3.3670986722 1.0447388199 -0.0510017098 0 -0.6179825307 2.3808767945 0.5546516691 0 -0.1158681797 1.6000898837 0.8431643657 0 3.0747847082 -0.2203648266 1.4262862972 0 3.4201883159 0.6181202084 1.7649173315 0 -4.6749080281 1.0472560266 0.8176313937 0 -5.1367093903 0.2005331181 0.7473633998 0 -1.5626873507 -1.8214960564 -1.1653199599