Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF19 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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3616;1.5309,1.1752,-.3828;4.6135,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141357/Gau-15668.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141357/" 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/ CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3921 1.4314 1.3934 1.4607 1.6695 1.381 0.9652 1.0716 0.9879 0.9648 0.9651 0.9648 1.0378 1.0405 1.4808 1.0388 0.9691 1.4717 1.4716 0.9647 0.9652 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.6325 110.0219 108.5392 108.4356 110.0252 111.1524 116.0942 121.1151 113.1874 109.667 105.7291 106.2451 108.7824 108.0904 107.9883 107.5915 105.6561 104.4464 107.9698 108.8522 104.5818 106.1413 108.9609 104.7181 105.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 9 9 1 1 1 9 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8924 177.2129 177.2576 177.9636 181.0377 171.3801 182.5092 179.9894 180.6739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 66.23 -53.3248 -175.0834 45.0039 178.3339 -73.7399 59.5901 166.1327 -60.5373 -55.4155 57.1541 -15.3827 -131.15 -150.4883 93.7443 11.8728 123.0452 -101.4622 9.7102 82.4755 -29.4031 -164.7489 83.3725 103.8062 -7.8907 -140.21 108.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 668.4770982994 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= 2.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00258 0.00278 0.00565 0.00651 0.00791 0.01340 0.01471 0.01871 0.02785 0.02902 0.03133 0.03672 0.03948 0.04183 0.04377 0.04600 0.04811 0.05454 0.05755 0.06068 0.06807 0.07013 0.07508 0.08015 0.09043 0.09848 0.10929 0.11356 0.11602 0.12216 0.12553 0.12774 0.13443 0.13758 0.15410 0.15513 0.16124 0.16301 0.16517 0.18577 0.21297 0.24677 0.32932 0.35793 0.38492 0.40182 0.40527 0.41818 0.43170 0.44702 0.47486 0.48117 0.53534 0.54362 0.54472 0.54527 0.54532 0.55258 0.55826 0.57862 0.67821 0.92529 -3.17963832e-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 2.68846 2.70883 2.67943 2.73148 3.34353 2.71900 1.82517 1.99218 1.86092 1.82703 1.83629 1.82745 1.95306 1.95657 2.86491 1.95449 1.83413 2.84904 2.85068 1.82732 1.83945 1.83464 1.88918 1.90272 1.88802 1.88451 1.95148 1.94670 2.02513 2.07102 1.96837 1.94175 1.82459 1.82643 1.86786 1.85145 1.90389 1.89382 1.76665 1.84347 1.95017 1.95189 1.84651 1.74640 1.95286 1.84315 1.78205 3.06480 2.82552 2.99040 2.99548 2.98730 3.12724 2.88882 3.17498 3.16307 3.16242 1.06292 -0.99449 3.14085 0.82206 3.13735 -1.25655 1.05874 2.91449 -1.05341 -0.98669 0.89625 -0.36228 -2.38957 -2.68260 1.57329 0.67226 2.61081 -1.22426 0.71429 1.48887 -0.43975 -2.90258 1.45198 1.99598 0.05460 -2.27164 2.07016 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00010 -0.00008 0.00007 0.00126 0.00123 -0.00000 -0.00046 -0.00004 -0.00000 -0.00007 0.00002 -0.00011 -0.00004 0.00023 0.00005 -0.00001 -0.00025 0.00006 0.00002 0.00004 0.00003 0.00003 -0.00004 -0.00014 -0.00002 0.00005 0.00012 0.00131 -0.00084 -0.00007 0.00002 -0.00013 -0.00020 0.00059 0.00047 0.00010 0.00069 0.00114 -0.00016 0.00057 0.00087 0.00011 -0.00005 -0.00018 0.00004 -0.00075 -0.00009 -0.00126 0.00001 0.00008 -0.00024 0.00005 -0.00090 0.00078 -0.00049 0.00038 0.00072 0.00076 0.00059 -0.00023 -0.00119 -0.00022 -0.00117 -0.00031 -0.00126 -0.00061 -0.00022 -0.00187 -0.00301 -0.00088 -0.00202 0.00074 0.00147 0.00081 0.00154 -0.00104 -0.00138 -0.00116 -0.00150 0.00161 0.00204 0.00242 0.00285 -0.00023 0.00014 0.00005 -0.00004 -0.00132 -0.00151 0.00001 0.00057 0.00005 0.00000 0.00005 -0.00002 0.00009 0.00003 -0.00015 -0.00008 0.00001 0.00034 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00007 0.00014 0.00001 -0.00007 -0.00013 -0.00159 0.00095 0.00005 0.00003 0.00016 0.00015 -0.00043 -0.00048 -0.00009 -0.00066 -0.00113 0.00013 -0.00081 -0.00098 -0.00010 -0.00004 0.00030 -0.00003 0.00069 0.00010 0.00191 -0.00002 -0.00024 0.00025 0.00001 0.00074 -0.00078 0.00046 -0.00028 -0.00135 -0.00143 -0.00122 0.00011 0.00123 0.00007 0.00119 0.00020 0.00133 0.00079 0.00061 0.00173 0.00286 0.00058 0.00171 -0.00100 -0.00185 -0.00108 -0.00193 0.00099 0.00140 0.00117 0.00158 -0.00150 -0.00193 -0.00231 -0.00274 -0.00000 0.00003 -0.00003 0.00003 -0.00006 -0.00028 0.00000 0.00011 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00008 -0.00003 -0.00000 0.00009 0.00006 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00028 0.00011 -0.00002 0.00005 0.00003 -0.00005 0.00017 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00024 -0.00012 0.00000 -0.00009 0.00012 0.00001 -0.00006 0.00002 0.00064 -0.00000 -0.00015 0.00001 0.00006 -0.00017 -0.00000 -0.00004 0.00010 -0.00063 -0.00067 -0.00063 -0.00013 0.00004 -0.00015 0.00002 -0.00010 0.00006 0.00018 0.00040 -0.00013 -0.00015 -0.00029 -0.00031 -0.00027 -0.00038 -0.00027 -0.00038 -0.00005 0.00002 0.00002 0.00008 0.00011 0.00012 0.00011 0.00011 2.68846 2.70887 2.67940 2.73151 3.34347 2.71872 1.82517 1.99229 1.86093 1.82703 1.83627 1.82745 1.95303 1.95656 2.86499 1.95446 1.83413 2.84913 2.85074 1.82733 1.83946 1.83464 1.88921 1.90274 1.88802 1.88449 1.95146 1.94669 2.02485 2.07113 1.96835 1.94179 1.82463 1.82639 1.86803 1.85143 1.90390 1.89385 1.76666 1.84344 1.94994 1.95177 1.84652 1.74631 1.95298 1.84317 1.78200 3.06482 2.82616 2.99040 2.99533 2.98731 3.12730 2.88866 3.17498 3.16303 3.16252 1.06229 -0.99516 3.14022 0.82193 3.13739 -1.25670 1.05876 2.91438 -1.05334 -0.98651 0.89665 -0.36241 -2.38972 -2.68289 1.57298 0.67200 2.61043 -1.22453 0.71390 1.48883 -0.43973 -2.90257 1.45206 1.99609 0.05472 -2.27154 2.07027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001148 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.589795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4227 1.4335 1.4179 1.4454 1.7693 1.4388 0.9658 1.0542 0.9848 0.9668 0.9717 0.967 1.0335 1.0354 1.516 1.0343 0.9706 1.5076 1.5085 0.967 0.9734 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.242 109.0177 108.1756 107.9744 111.8117 111.5379 116.0315 118.6608 112.7791 111.254 104.5414 104.647 107.0207 106.0803 109.0849 108.508 101.2214 105.623 111.7368 111.8348 105.7973 100.0611 111.8908 105.605 102.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 13 11 5 3 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 9 9 1 1 1 9 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.6001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.8902 171.3374 171.6285 171.1595 179.1777 165.5174 181.913 181.2305 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 60.901 -56.9801 179.9574 47.1006 179.757 -71.9951 60.6613 166.9879 -60.3557 -56.5333 51.3512 -20.7569 -136.9125 -153.7015 90.1429 38.5178 149.5882 -70.1449 40.9255 85.3062 -25.1957 -166.3059 83.1923 114.3611 3.1281 -130.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0202279828 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:-.0168,-.9562,-.3897;-.6555,-.5742,.7867;.3661,.2226,-1.1058;1.1334,-1.6847,-.0932;-.9496,-1.7463,-1.1892;-2.2596,-1.3446,-1.3615;1.5309,1.1752,-.3828;4.6134,-.0741,-.2806;.2034,1.4438,2.2893;-3.6982,1.5784,-.1296;2.2089,1.6128,.187;1.7494,1.7647,1.105;-3.2796,-1.0359,-1.4737;-3.4792,-.314,-.754;2.9776,.922,.3075;-3.8458,-1.8,-1.2871;1.0094,1.9682,2.3714;1.5054,1.5381,3.0783;4.0271,-.0942,.4853;3.5841,-.9499,.4299;-3.694,.7068,.284;-2.899,.6988,.831;-.5815,-2.0262,-2.0365; 0.000000 1.392081 0.000000 1.431394 2.293479 0.000000 1.393352 2.281998 2.291671 0.000000 1.460703 2.316162 2.369492 2.354558 0.000000 2.475018 2.789571 3.068506 3.638253 1.381013 0.000000 2.634031 3.034492 1.669452 2.901843 3.916426 4.655671 0.000000 4.714755 5.399150 4.336967 3.839257 5.879601 7.072619 3.327676 0.000000 3.603589 2.658543 3.611770 4.040886 4.858649 5.212528 2.995726 5.325113 0.000000 4.477125 3.838087 4.394252 5.830338 4.441968 3.482973 5.250672 8.475639 4.592502 0.000000 3.447645 3.653419 2.645826 3.479761 4.811881 5.577851 0.987900 2.974210 2.910388 5.915681 0.000000 3.571698 3.369737 3.029796 3.703191 4.987530 5.641266 1.615196 3.674804 1.973696 5.588770 1.037807 0.000000 3.439142 3.494113 3.874322 4.669194 2.452445 1.071559 5.405581 8.040491 5.695714 2.969318 6.316519 6.307497 0.000000 3.540281 3.227181 3.898460 4.857086 2.939326 1.708376 5.239905 8.110046 5.090502 2.004794 6.078923 5.925801 1.038766 0.000000 3.602809 3.958266 3.050717 3.218171 4.978286 5.945760 1.622848 2.003465 3.449119 6.722212 1.040477 1.689669 6.794088 6.659232 0.000000 4.022234 3.997614 4.675801 5.121566 2.898282 1.651882 6.211092 8.691945 6.301465 3.574245 7.104894 7.052285 0.969071 1.620680 7.517349 0.000000 4.150838 3.427410 3.943694 4.408349 5.505804 5.966293 2.913179 4.918665 0.965090 5.344928 2.517329 1.480796 6.496643 5.926616 3.037851 7.152407 0.000000 4.534972 3.792447 4.531663 4.536885 5.918303 6.495976 3.480192 4.851961 1.525326 6.113015 2.976640 2.001224 7.088250 6.554625 3.197651 7.670348 0.964718 0.000000 4.226312 4.716770 4.004397 3.352324 5.504679 6.670648 2.931884 0.964765 4.498935 7.928125 2.511646 3.004595 7.623200 7.611105 1.471592 8.248222 4.113058 3.968260 0.000000 3.693022 4.271183 3.753561 2.611467 4.879638 6.124935 3.064712 1.526852 4.540574 7.728998 2.918515 3.345381 7.123388 7.190059 1.971539 7.672946 4.349060 4.186369 0.965206 0.000000 4.091650 3.335567 4.318613 5.400468 3.964828 2.995603 5.288033 8.363141 4.444523 0.964763 5.972843 5.605640 2.509727 1.471659 6.675138 2.962357 5.298149 5.960906 7.765131 7.465739 0.000000 3.540706 2.579894 3.826089 4.774451 3.722882 3.064534 4.617821 7.633494 3.508112 1.528054 5.228913 4.776910 2.909612 1.968374 5.904165 3.409741 4.388677 5.015362 6.979938 6.701543 0.964956 0.000000 2.043440 3.175558 2.611713 2.614173 0.965245 1.932913 4.176837 5.820811 5.600860 5.132541 5.096383 5.447326 2.928653 3.601786 5.182059 3.356771 6.157632 6.574255 5.597487 4.959273 4.747805 4.584615 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:.2948,-.8747,-.22;.5497,.2884,-.9411;-.1307,-.5118,1.0977;-.7276,-1.5994,-.8292;1.5262,-1.6572,-.1502;2.7352,-1.0602,.1482;-1.5966,.2799,1.204;-4.3103,-1.5312,.549;-1.0178,2.431,-.7991;3.2413,2.2997,.9137;-2.4623,.7386,1.077;-2.2718,1.5239,.4257;3.6722,-.5857,.3608;3.5507,.4384,.2362;-3.0873,.0548,.6034;4.3162,-.8865,-.2979;-1.9069,2.6342,-.4835;-2.462,2.5697,-1.2699;-3.9295,-.9264,-.0991;-3.3275,-1.474,-.6181;3.31,1.8781,.0487;2.4256,1.9509,-.3304;1.431,-2.4709,.3602; 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0.000000 1.422674 0.000000 1.433452 2.314204 0.000000 1.417893 2.312806 2.306430 0.000000 1.445438 2.322971 2.384069 2.367384 0.000000 2.480831 2.783983 3.073339 3.692283 1.438833 0.000000 2.722389 3.051951 1.769318 3.003146 4.017638 4.715292 0.000000 4.359707 4.928730 4.220549 3.334537 5.559557 6.806494 3.351650 0.000000 3.064240 1.962388 3.284718 3.570561 4.231635 4.552120 2.908958 4.908954 0.000000 4.268246 3.487769 4.215344 5.595138 4.408612 3.514997 4.889107 7.880220 3.709100 0.000000 3.425480 3.507627 2.702781 3.467907 4.812149 5.539976 0.984757 3.058234 2.842746 5.398833 0.000000 3.444710 3.100235 2.983281 3.645298 4.839548 5.421393 1.596550 3.705425 1.953458 4.837536 1.033513 0.000000 3.397177 3.425242 3.811345 4.683421 2.491200 1.054216 5.363235 7.729395 4.971804 3.050483 6.175790 5.968682 0.000000 3.422092 3.060655 3.781838 4.772126 2.913029 1.668864 5.099075 7.671162 4.309564 2.072519 5.819886 5.466824 1.034272 0.000000 3.436356 3.650712 3.004466 3.052481 4.845850 5.793426 1.599179 2.072499 3.183408 6.102849 1.035371 1.663309 6.552001 6.284246 0.000000 4.044214 3.996445 4.658471 5.212784 2.976953 1.650003 6.223112 8.398959 5.595187 3.645930 7.007599 6.756627 0.970581 1.627594 7.319193 0.000000 3.788714 2.861644 3.716157 4.198476 5.042631 5.369120 2.874565 4.893077 0.971722 4.156942 2.542199 1.516045 5.754231 5.057412 3.013648 6.434731 0.000000 4.414461 3.431868 4.505913 4.595711 5.684439 6.092647 3.579728 4.979096 1.544468 4.931745 3.067038 2.078283 6.507658 5.805568 3.308573 7.117614 0.966975 0.000000 3.763297 4.127168 3.767662 2.806451 5.057102 6.243816 2.883400 0.966820 4.002423 7.130001 2.536449 2.980761 7.133711 6.991507 1.508514 7.786647 4.026448 4.081973 0.000000 3.012368 3.533884 3.260651 1.890197 4.210427 5.469615 2.857922 1.547461 3.852106 6.737472 2.818188 3.197703 6.408155 6.353051 1.932915 7.010570 4.105698 4.263249 0.973394 0.000000 3.780523 2.906203 4.044474 5.071721 3.809690 2.926484 4.890763 7.620082 3.458415 0.967044 5.415256 4.837008 2.535233 1.507645 5.981465 3.018601 4.100817 4.802726 6.838078 6.353608 0.000000 3.069644 2.037049 3.391370 4.280326 3.403311 2.885290 4.095062 6.710769 2.520718 1.543641 4.560866 3.951780 2.848130 1.956881 5.074272 3.425101 3.227130 3.930406 5.904368 5.447473 0.970848 0.000000 2.025632 3.185804 2.633377 2.616463 0.965838 2.002651 4.312798 5.598108 5.026193 5.167189 5.162173 5.364799 2.999322 3.614247 5.135106 3.451463 5.773925 6.429947 5.250398 4.382685 4.646706 4.289131 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:.209,-.9388,-.1081;.428,.2643,-.8351;-.1541,-.592,1.2345;-.8792,-1.638,-.689;1.4249,-1.7192,-.151;2.675,-1.0653,.1312;-1.6295,.3676,1.4166;-4.1223,-1.409,.0517;-.6242,1.9207,-.8282;2.7444,2.4113,.6447;-2.4129,.8883,1.1254;-2.0245,1.6126,.4985;3.5498,-.515,.3394;3.3126,.4766,.1658;-2.9562,.2351,.5337;4.2463,-.7787,-.283;-1.2676,2.5349,-.4367;-1.8217,2.8342,-1.1705;-3.5394,-.7893,-.4076;-2.7368,-1.2942,-.6279;2.7643,1.8472,-.1405;1.8356,1.6535,-.3466;1.3504,-2.5542,.3287; 1.2005794 0.5786021 0.4499574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 5.90428485e-01 4.25304474e-01 3.49138728e-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 -0.005716524 -0.004194044 -0.004376575 -0.005819799 0.004026967 0.007399325 0.002146768 0.005809125 -0.004433430 0.009720855 -0.003870569 0.001220866 -0.000206271 -0.001377650 -0.000866916 0.000824033 0.000284965 0.000646915 0.000476406 0.000002370 0.000255281 0.002863553 0.000674684 -0.001995272 -0.003568901 -0.001607315 -0.000673526 -0.001049358 0.002901905 -0.001247029 -0.000273210 0.000003979 -0.000465737 0.001413970 -0.000126085 -0.002188744 -0.002058571 0.000126018 -0.000006407 0.000821394 -0.001354847 -0.001621282 -0.002078622 0.002349216 0.000162722 -0.001086348 -0.000781712 -0.000556481 -0.000041449 0.001336599 0.000594965 0.001990100 -0.000266963 0.002910784 0.000908058 0.000157046 0.001170470 -0.002106686 -0.003311704 0.000575939 -0.001535503 0.000178169 0.000652179 0.003378071 -0.000966441 0.002817581 0.000998035 0.000006289 0.000024373 0.009720855 0.002615568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018612453602 -784.018618635313 -0.000006181711 -784.018618636789 -0.000000001477 -784.018618709266 -0.000000072476 -784.018618710610 -0.000000001344 -784.018618710736 -0.000000000126 -784.018618710757 -0.000000000021 -784.018618711 7 7.814140345713e+02 -3.228808594471e+03 9.713304513862e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13336.300S Wed Jun 28 14:53:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.059547 -0.476869 -0.475039 -0.469042 -0.810708 0.594784 0.398047 0.339081 0.337066 0.336838 -0.692296 0.546786 -0.648862 0.545652 0.549829 0.363578 -0.603999 0.329696 -0.621853 0.343943 -0.615537 0.341187 0.328172 1.00000 -24.65975 -24.65733 -24.65420 -19.19634 -19.19503 -19.15507 -19.15376 -19.15248 -19.13937 -6.87046 -1.21154 -1.16974 -1.16622 -1.09921 -1.09774 -1.04211 -1.04174 -1.03709 -1.02536 -0.59858 -0.59622 -0.58585 -0.58410 -0.58211 -0.55893 -0.55689 -0.55477 -0.53886 -0.51432 -0.50866 -0.45713 -0.45122 -0.43437 -0.43425 -0.42720 -0.41778 -0.41502 -0.40760 -0.40364 -0.39955 -0.38402 -0.37504 -0.35387 -0.35197 -0.34925 -0.34080 -0.01062 0.01253 0.01637 0.03366 0.05562 0.06539 0.08552 0.09924 0.10639 0.11083 0.11965 0.12878 0.13906 0.14257 0.14315 0.14819 0.15669 0.16107 0.16589 0.17430 0.18181 0.18462 0.18867 0.19258 0.20168 0.20776 0.21382 0.22370 0.22686 0.23288 0.25002 0.25348 0.25903 0.26948 0.27072 0.27367 0.27990 0.28912 0.29159 0.29712 0.30420 0.31691 0.33705 0.34278 0.34822 0.35187 0.37063 0.37635 0.38323 0.40618 0.42516 0.44609 0.45891 0.46309 0.48114 0.49112 0.49338 0.49982 0.50830 0.51343 0.51959 0.52294 0.53191 0.54489 0.54823 0.57155 0.58386 0.60453 0.60758 0.63300 0.65788 0.67088 0.68028 0.76501 0.90621 0.91502 0.91958 0.93519 0.95042 0.95241 0.96276 0.97969 0.98554 0.99521 1.01654 1.02030 1.03592 1.04297 1.05004 1.06544 1.08132 1.09433 1.10345 1.17093 1.17561 1.19837 1.22395 1.22707 1.23929 1.26187 1.28136 1.29310 1.31909 1.32223 1.34909 1.35951 1.36156 1.37307 1.38921 1.39298 1.41438 1.42166 1.42860 1.44085 1.44190 1.45548 1.47617 1.48276 1.49757 1.52741 1.54294 1.56071 1.58640 1.60119 1.60772 1.62527 1.64227 1.64759 1.70079 1.72476 1.75069 1.75575 1.80071 1.81582 1.82725 1.84085 1.92099 1.94113 1.98074 1.99228 1.99880 2.00441 2.02994 2.06055 2.08117 2.12580 2.16872 2.18674 2.21411 2.22292 2.26545 2.28991 2.34029 2.35829 2.37706 2.39918 2.42965 2.55471 2.58432 2.60981 2.62962 2.64607 2.66618 2.69241 2.70154 2.73945 2.74638 2.77266 2.80154 2.86965 3.09634 3.10842 3.11218 3.12426 3.13044 3.15013 3.16517 3.18870 3.22033 3.25225 3.25786 3.27813 3.28401 3.29577 3.31241 3.32125 3.45812 3.48389 3.51301 3.64639 3.67992 3.68534 3.76716 3.78775 3.80251 3.81127 3.81695 3.82194 3.83101 3.84108 3.85061 3.85514 3.86018 3.89014 3.89491 3.89667 3.91199 3.94497 3.95321 4.08191 4.20449 4.22287 4.36258 4.64335 4.66053 4.94915 4.95269 4.96239 5.01102 5.08388 5.15775 5.26274 5.33212 5.35519 5.38194 5.52150 5.58893 5.59995 5.60525 5.64087 5.65704 5.71794 5.78224 6.29167 6.31732 6.38850 6.42846 6.48419 6.49701 6.57304 6.59262 6.64815 14.53125 49.83235 49.84048 49.87358 49.87979 49.89575 49.93522 66.82150 66.83246 66.83959 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 1.142006 -0.518556 -0.481710 -0.506395 -0.791345 0.576386 0.380762 0.345470 0.333484 0.340479 -0.586084 0.515916 -0.604645 0.533307 0.513154 0.371794 -0.633112 0.337285 -0.664013 0.359319 -0.642245 0.345703 0.333041 1.00000 9.76629696e-01 3.39998758e-01 4.51182596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4823 0.8642 1.1468 2.8678 -7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382 29.2265 -4.9132 -24.3132 -2.0798 -0.2309 -4.7382 57.4072 -6.7797 -3.2441 -2.4584 -38.4689 5.7233 -1.8189 12.4205 2.6876 27.5319 -962.8320 -656.5575 -213.4531 26.5946 -100.9591 -18.9926 -41.6158 6.5095 -12.1741 -266.0537 -342.2967 -139.8960 9.0913 66.2492 -4.3261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0186187 1.659E-9 1.709E-5 18.8585958,-11.0087062,-7.8498896,5.8464062,5.5523474,9.3122495 C01 [X(B1F3H13O6)] -1.0080875 0.3494338 -0.3669143 0.000012130 -0.000012807 -0.000010029 -0.000014336 0.000006020 0.000006023 0.000010175 -0.000008951 -0.000003910 -0.000020595 0.000000034 0.000004690 -0.000023083 0.000019634 -0.000009914 0.000025593 0.000010666 -0.000020158 0.000017332 -0.000009985 0.000020014 -0.000007331 -0.000025833 0.000033293 -0.000003494 0.000005525 0.000005512 0.000008488 0.000018178 -0.000017149 0.000005119 -0.000018495 0.000045230 0.000012559 -0.000002758 0.000005315 -0.000007294 0.000025108 -0.000001452 0.000006590 0.000013677 -0.000036344 0.000003775 -0.000017338 0.000002722 -0.000000703 0.000030631 -0.000038631 -0.000017037 -0.000011528 0.000004227 -0.000006239 -0.000014226 0.000006637 0.000003043 -0.000033203 0.000031245 -0.000012098 -0.000016775 0.000021589 0.000006325 0.000024925 -0.000024011 -0.000006165 0.000012833 -0.000019595 0.000007245 0.000004669 -0.000005304 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF19 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; Optimization basicity/ CONF19 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/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4227 1.4335 1.4179 1.4454 1.7693 1.4388 0.9658 1.0542 0.9848 0.9668 0.9717 0.967 1.0335 1.0354 1.516 1.0343 0.9706 1.5076 1.5085 0.967 0.9734 0.9708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.242 109.0177 108.1756 107.9744 111.8117 111.5379 116.0315 118.6608 112.7791 111.254 104.5414 104.647 107.0207 106.0803 109.0849 108.508 101.2214 105.623 111.7368 111.8348 105.7973 100.0611 111.8908 105.605 102.1041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 9 9 1 1 1 9 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.8902 171.3374 171.6285 171.1595 179.1777 165.5174 181.913 181.2305 181.1934 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 60.901 -56.9801 179.9574 47.1006 179.757 -71.9951 60.6613 166.9879 -60.3557 -56.5333 51.3512 -20.7569 -136.9125 -153.7015 90.1429 38.5178 149.5882 -70.1449 40.9255 85.3062 -25.1957 -166.3059 83.1923 114.3611 3.1281 -130.1556 118.6114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00230 0.00269 0.00324 0.00345 0.00481 0.00693 0.00856 0.01119 0.01148 0.01387 0.01954 0.01995 0.02208 0.02390 0.02616 0.02682 0.02737 0.02824 0.03102 0.03791 0.03888 0.03946 0.04147 0.04178 0.04289 0.04474 0.04544 0.04998 0.05787 0.06422 0.07121 0.07725 0.07997 0.08410 0.08533 0.08735 0.09041 0.09350 0.09906 0.13510 0.16657 0.18166 0.24222 0.25882 0.28252 0.31023 0.33515 0.34717 0.35195 0.38522 0.43747 0.46158 0.49056 0.50345 0.50628 0.50938 0.52123 0.52206 0.52276 0.52443 0.64083 0.86300 Angle between quadratic step and forces= 67.71 degrees. 1 2 0.00046185 0.00000033 0.00000014 0.00000002 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 2.68846 2.70883 2.67943 2.73148 3.34353 2.71900 1.82517 1.99218 1.86092 1.82703 1.83629 1.82745 1.95306 1.95657 2.86491 1.95449 1.83413 2.84904 2.85068 1.82732 1.83945 1.83464 1.88918 1.90272 1.88802 1.88451 1.95148 1.94670 2.02513 2.07102 1.96837 1.94175 1.82459 1.82643 1.86786 1.85145 1.90389 1.89382 1.76665 1.84347 1.95017 1.95189 1.84651 1.74640 1.95286 1.84315 1.78205 3.06480 2.82552 2.99040 2.99548 2.98730 3.12724 2.88882 3.17498 3.16307 3.16242 1.06292 -0.99449 3.14085 0.82206 3.13735 -1.25655 1.05874 2.91449 -1.05341 -0.98669 0.89625 -0.36228 -2.38957 -2.68260 1.57329 0.67226 2.61081 -1.22426 0.71429 1.48887 -0.43975 -2.90258 1.45198 1.99598 0.05460 -2.27164 2.07016 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00009 0.00007 0.00061 -0.00121 0.00001 0.00040 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00011 -0.00025 -0.00002 0.00072 0.00012 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00024 0.00019 0.00002 0.00023 0.00008 -0.00006 0.00019 0.00007 0.00014 0.00011 -0.00009 -0.00006 -0.00049 -0.00031 -0.00003 -0.00013 0.00032 0.00000 -0.00022 0.00003 0.00041 0.00002 -0.00022 0.00004 0.00007 -0.00045 -0.00004 -0.00002 0.00010 -0.00086 -0.00092 -0.00089 -0.00008 0.00051 -0.00009 0.00050 -0.00010 0.00049 0.00033 0.00054 -0.00043 -0.00066 -0.00095 -0.00118 -0.00000 -0.00028 -0.00002 -0.00030 -0.00036 -0.00019 -0.00024 -0.00006 0.00047 0.00051 0.00069 0.00073 0.00004 -0.00006 -0.00009 0.00007 0.00061 -0.00121 0.00001 0.00040 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00011 -0.00025 -0.00002 0.00072 0.00012 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00024 0.00019 0.00002 0.00023 0.00008 -0.00006 0.00019 0.00007 0.00014 0.00011 -0.00009 -0.00006 -0.00049 -0.00031 -0.00003 -0.00013 0.00032 0.00000 -0.00022 0.00003 0.00041 0.00002 -0.00022 0.00004 0.00007 -0.00045 -0.00004 -0.00002 0.00010 -0.00086 -0.00092 -0.00089 -0.00008 0.00051 -0.00009 0.00050 -0.00010 0.00049 0.00033 0.00054 -0.00043 -0.00066 -0.00095 -0.00118 -0.00000 -0.00028 -0.00002 -0.00030 -0.00036 -0.00019 -0.00024 -0.00006 0.00047 0.00051 0.00069 0.00073 2.68850 2.70877 2.67933 2.73155 3.34414 2.71779 1.82518 1.99258 1.86089 1.82702 1.83626 1.82743 1.95301 1.95655 2.86502 1.95424 1.83411 2.84976 2.85080 1.82732 1.83945 1.83462 1.88921 1.90274 1.88799 1.88454 1.95147 1.94667 2.02489 2.07122 1.96839 1.94197 1.82467 1.82638 1.86806 1.85153 1.90403 1.89393 1.76656 1.84341 1.94968 1.95157 1.84648 1.74627 1.95318 1.84316 1.78183 3.06483 2.82592 2.99042 2.99527 2.98733 3.12731 2.88838 3.17494 3.16305 3.16252 1.06207 -0.99541 3.13996 0.82198 3.13786 -1.25664 1.05924 2.91439 -1.05292 -0.98636 0.89679 -0.36270 -2.39023 -2.68354 1.57211 0.67226 2.61052 -1.22428 0.71398 1.48851 -0.43994 -2.90282 1.45192 1.99645 0.05510 -2.27095 2.07089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001633 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.840517e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4227 1.4335 1.4179 1.4454 1.7693 1.4388 0.9658 1.0542 0.9848 0.9668 0.9717 0.967 1.0335 1.0354 1.516 1.0343 0.9706 1.5076 1.5085 0.967 0.9734 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.242 109.0177 108.1756 107.9744 111.8117 111.5379 116.0315 118.6608 112.7791 111.254 104.5414 104.647 107.0207 106.0803 109.0849 108.508 101.2214 105.623 111.7368 111.8348 105.7973 100.0611 111.8908 105.605 102.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 13 11 5 3 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 9 9 1 1 1 9 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.6001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 161.8902 171.3374 171.6285 171.1595 179.1777 165.5174 181.913 181.2305 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 60.901 -56.9801 179.9574 47.1006 179.757 -71.9951 60.6613 166.9879 -60.3557 -56.5333 51.3512 -20.7569 -136.9125 -153.7015 90.1429 38.5178 149.5882 -70.1449 40.9255 85.3062 -25.1957 -166.3059 83.1923 114.3611 3.1281 -130.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 692.0570808791 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) -0.0222627276 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422674 0.000000 1.433452 2.314204 0.000000 1.417893 2.312806 2.306430 0.000000 1.445438 2.322971 2.384069 2.367384 0.000000 2.480831 2.783983 3.073339 3.692283 1.438833 0.000000 2.722389 3.051951 1.769318 3.003146 4.017638 4.715292 0.000000 4.359707 4.928730 4.220549 3.334537 5.559557 6.806494 3.351650 0.000000 3.064240 1.962388 3.284718 3.570561 4.231635 4.552120 2.908958 4.908954 0.000000 4.268246 3.487769 4.215344 5.595138 4.408612 3.514997 4.889107 7.880220 3.709100 0.000000 3.425480 3.507627 2.702781 3.467907 4.812149 5.539976 0.984757 3.058234 2.842746 5.398833 0.000000 3.444710 3.100235 2.983281 3.645298 4.839548 5.421393 1.596550 3.705425 1.953458 4.837536 1.033513 0.000000 3.397177 3.425242 3.811345 4.683421 2.491200 1.054216 5.363235 7.729395 4.971804 3.050483 6.175790 5.968682 0.000000 3.422092 3.060655 3.781838 4.772126 2.913029 1.668864 5.099075 7.671162 4.309564 2.072519 5.819886 5.466824 1.034272 0.000000 3.436356 3.650712 3.004466 3.052481 4.845850 5.793426 1.599179 2.072499 3.183408 6.102849 1.035371 1.663309 6.552001 6.284246 0.000000 4.044214 3.996445 4.658471 5.212784 2.976953 1.650003 6.223112 8.398959 5.595187 3.645930 7.007599 6.756627 0.970581 1.627594 7.319193 0.000000 3.788714 2.861644 3.716157 4.198476 5.042631 5.369120 2.874565 4.893077 0.971722 4.156942 2.542199 1.516045 5.754231 5.057412 3.013648 6.434731 0.000000 4.414461 3.431868 4.505913 4.595711 5.684439 6.092647 3.579728 4.979096 1.544468 4.931745 3.067038 2.078283 6.507658 5.805568 3.308573 7.117614 0.966975 0.000000 3.763297 4.127168 3.767662 2.806451 5.057102 6.243816 2.883400 0.966820 4.002423 7.130001 2.536449 2.980761 7.133711 6.991507 1.508514 7.786647 4.026448 4.081973 0.000000 3.012368 3.533884 3.260651 1.890197 4.210427 5.469615 2.857922 1.547461 3.852106 6.737472 2.818188 3.197703 6.408155 6.353051 1.932915 7.010570 4.105698 4.263249 0.973394 0.000000 3.780523 2.906203 4.044474 5.071721 3.809690 2.926484 4.890763 7.620082 3.458415 0.967044 5.415256 4.837008 2.535233 1.507645 5.981465 3.018601 4.100817 4.802726 6.838078 6.353608 0.000000 3.069644 2.037049 3.391370 4.280326 3.403311 2.885290 4.095062 6.710769 2.520718 1.543641 4.560866 3.951780 2.848130 1.956881 5.074272 3.425101 3.227130 3.930406 5.904368 5.447473 0.970848 0.000000 2.025632 3.185804 2.633377 2.616463 0.965838 2.002651 4.312798 5.598108 5.026193 5.167189 5.162173 5.364799 2.999322 3.614247 5.135106 3.451463 5.773925 6.429947 5.250398 4.382685 4.646706 4.289131 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:.209,-.9388,-.1081;.428,.2643,-.8351;-.1541,-.592,1.2345;-.8792,-1.638,-.689;1.4249,-1.7192,-.151;2.675,-1.0653,.1312;-1.6295,.3676,1.4166;-4.1223,-1.409,.0517;-.6242,1.9207,-.8282;2.7444,2.4113,.6447;-2.4129,.8883,1.1254;-2.0245,1.6126,.4985;3.5498,-.515,.3394;3.3126,.4766,.1658;-2.9562,.2351,.5337;4.2463,-.7787,-.283;-1.2676,2.5349,-.4367;-1.8217,2.8342,-1.1705;-3.5394,-.7893,-.4076;-2.7368,-1.2942,-.6279;2.7643,1.8472,-.1405;1.8356,1.6535,-.3466;1.3504,-2.5542,.3287; 1.2005794 0.5786021 0.4499574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018618710757 -784.018618711 1 7.814140394476e+02 -3.228808595692e+03 9.713304477308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.92D+01 9.16D-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= 1.98D+00 1.64D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D-02 1.57D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.22D-05 8.30D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.26D-08 2.73D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.12D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.71D-14 3.02D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.923 1.887 82.428 0.438 -0.482 71.808 77.597 1.333 77.867 0.318 -0.467 69.688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3648.700S Wed Jun 28 15:01:24 2023 -24.65975 -24.65733 -24.65420 -19.19634 -19.19503 -19.15507 -19.15376 -19.15248 -19.13937 -6.87046 -1.21154 -1.16974 -1.16622 -1.09921 -1.09774 -1.04211 -1.04174 -1.03709 -1.02536 -0.59858 -0.59622 -0.58585 -0.58410 -0.58211 -0.55893 -0.55689 -0.55477 -0.53886 -0.51432 -0.50866 -0.45713 -0.45122 -0.43437 -0.43425 -0.42720 -0.41778 -0.41502 -0.40760 -0.40364 -0.39955 -0.38402 -0.37504 -0.35387 -0.35197 -0.34925 -0.34080 -0.01062 0.01253 0.01637 0.03366 0.05562 0.06539 0.08552 0.09924 0.10639 0.11083 0.11965 0.12878 0.13906 0.14257 0.14315 0.14819 0.15669 0.16107 0.16589 0.17430 0.18181 0.18462 0.18867 0.19258 0.20168 0.20776 0.21382 0.22370 0.22686 0.23288 0.25002 0.25348 0.25903 0.26948 0.27072 0.27367 0.27990 0.28912 0.29159 0.29712 0.30420 0.31691 0.33705 0.34278 0.34822 0.35187 0.37063 0.37635 0.38323 0.40618 0.42516 0.44609 0.45891 0.46309 0.48114 0.49112 0.49338 0.49982 0.50830 0.51343 0.51959 0.52294 0.53191 0.54489 0.54823 0.57155 0.58386 0.60453 0.60758 0.63300 0.65788 0.67088 0.68028 0.76501 0.90621 0.91502 0.91958 0.93519 0.95042 0.95241 0.96276 0.97969 0.98554 0.99521 1.01654 1.02030 1.03592 1.04297 1.05004 1.06544 1.08132 1.09433 1.10345 1.17093 1.17561 1.19837 1.22395 1.22707 1.23929 1.26187 1.28136 1.29310 1.31909 1.32223 1.34909 1.35951 1.36156 1.37307 1.38921 1.39298 1.41438 1.42166 1.42860 1.44085 1.44190 1.45548 1.47617 1.48276 1.49757 1.52741 1.54294 1.56071 1.58640 1.60119 1.60772 1.62527 1.64227 1.64759 1.70079 1.72476 1.75069 1.75575 1.80071 1.81582 1.82725 1.84085 1.92099 1.94113 1.98074 1.99228 1.99880 2.00441 2.02994 2.06055 2.08117 2.12580 2.16872 2.18674 2.21411 2.22292 2.26545 2.28991 2.34029 2.35829 2.37706 2.39918 2.42965 2.55471 2.58432 2.60981 2.62962 2.64607 2.66618 2.69241 2.70154 2.73945 2.74638 2.77266 2.80154 2.86965 3.09634 3.10842 3.11218 3.12426 3.13044 3.15013 3.16517 3.18870 3.22033 3.25225 3.25786 3.27813 3.28401 3.29577 3.31241 3.32125 3.45812 3.48389 3.51301 3.64639 3.67992 3.68534 3.76716 3.78775 3.80251 3.81127 3.81695 3.82194 3.83101 3.84108 3.85061 3.85514 3.86018 3.89014 3.89491 3.89667 3.91199 3.94497 3.95321 4.08191 4.20449 4.22287 4.36258 4.64335 4.66053 4.94915 4.95269 4.96239 5.01102 5.08388 5.15775 5.26274 5.33212 5.35519 5.38194 5.52150 5.58893 5.59995 5.60525 5.64087 5.65704 5.71794 5.78224 6.29167 6.31732 6.38850 6.42846 6.48419 6.49701 6.57304 6.59261 6.64815 14.53125 49.83235 49.84048 49.87358 49.87979 49.89575 49.93522 66.82150 66.83246 66.83959 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 1.142006 -0.518557 -0.481710 -0.506395 -0.791345 0.576386 0.380762 0.345470 0.333484 0.340479 -0.586084 0.515916 -0.604645 0.533307 0.513154 0.371794 -0.633112 0.337285 -0.664014 0.359319 -0.642245 0.345703 0.333041 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.142006 -0.518557 -0.481710 -0.506395 -0.458304 0.823748 0.876843 0.037657 0.040775 0.043936 1.00000 9.76629752e-01 3.39998460e-01 4.51182457e-01 8.19227161e+01 1.88731913e+00 8.24280405e+01 4.38172907e-01 -4.81671556e-01 7.18078419e+01 -17.7168 -0.0010 -0.0008 0.0013 13.4746 25.7871 34.0033 39.2222 44.5524 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 -784.0186187 1.228E-9 1.709E-5 0.1726505 0.1908795 -783.8277393 -783.8267951 -783.8926565 18.8585948,-11.0087051,-7.8498896,5.846405,5.5523476,9.3122503 C01 [X(B1F3H13O6)] -1.0080875 0.3494335 -0.3669144 2.4457696 0.0731902 0.0983112 0.1493909 2.3360036 0.0819256 0.0669089 0.0552945 2.2517749 -0.8082714 0.1017116 0.2263325 0.1054901 -0.7576537 -0.2842953 0.2372228 -0.2857443 -1.1564044 -0.7672506 -0.2732276 0.0014861 -0.3132209 -1.1977376 0.1919928 0.0388542 0.2322035 -0.7965257 -1.3540817 0.2235743 -0.2099059 0.2319687 -0.7562165 0.0372342 -0.2075892 0.0479614 -0.6315934 -1.5998775 -0.0959593 -0.2830687 -0.1169936 -1.1071149 -0.2022803 -0.3064411 -0.1804296 -0.9056989 1.8009251 -0.4002265 0.0043333 -0.4426072 0.4705834 -0.0276997 -0.0015541 -0.0191172 0.3916517 0.5975938 0.2066794 0.1628035 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0.000045214 0.000012527 -0.000002760 0.000005356 -0.000007305 0.000025122 -0.000001440 0.000006590 0.000013665 -0.000036359 0.000003795 -0.000017370 0.000002728 -0.000000704 0.000030631 -0.000038630 -0.000017029 -0.000011538 0.000004217 -0.000006241 -0.000014227 0.000006633 0.000003041 -0.000033186 0.000031264 -0.000012116 -0.000016786 0.000021582 0.000006314 0.000024914 -0.000024001 -0.000006153 0.000012831 -0.000019592 0.000007242 0.000004679 -0.000005281 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; 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/ CONF19 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 46 692.0570808791 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) -0.0222627276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422674 0.000000 1.433452 2.314204 0.000000 1.417893 2.312806 2.306430 0.000000 1.445438 2.322971 2.384069 2.367384 0.000000 2.480831 2.783983 3.073339 3.692283 1.438833 0.000000 2.722389 3.051951 1.769318 3.003146 4.017638 4.715292 0.000000 4.359707 4.928730 4.220549 3.334537 5.559557 6.806494 3.351650 0.000000 3.064240 1.962388 3.284718 3.570561 4.231635 4.552120 2.908958 4.908954 0.000000 4.268246 3.487769 4.215344 5.595138 4.408612 3.514997 4.889107 7.880220 3.709100 0.000000 3.425480 3.507627 2.702781 3.467907 4.812149 5.539976 0.984757 3.058234 2.842746 5.398833 0.000000 3.444710 3.100235 2.983281 3.645298 4.839548 5.421393 1.596550 3.705425 1.953458 4.837536 1.033513 0.000000 3.397177 3.425242 3.811345 4.683421 2.491200 1.054216 5.363235 7.729395 4.971804 3.050483 6.175790 5.968682 0.000000 3.422092 3.060655 3.781838 4.772126 2.913029 1.668864 5.099075 7.671162 4.309564 2.072519 5.819886 5.466824 1.034272 0.000000 3.436356 3.650712 3.004466 3.052481 4.845850 5.793426 1.599179 2.072499 3.183408 6.102849 1.035371 1.663309 6.552001 6.284246 0.000000 4.044214 3.996445 4.658471 5.212784 2.976953 1.650003 6.223112 8.398959 5.595187 3.645930 7.007599 6.756627 0.970581 1.627594 7.319193 0.000000 3.788714 2.861644 3.716157 4.198476 5.042631 5.369120 2.874565 4.893077 0.971722 4.156942 2.542199 1.516045 5.754231 5.057412 3.013648 6.434731 0.000000 4.414461 3.431868 4.505913 4.595711 5.684439 6.092647 3.579728 4.979096 1.544468 4.931745 3.067038 2.078283 6.507658 5.805568 3.308573 7.117614 0.966975 0.000000 3.763297 4.127168 3.767662 2.806451 5.057102 6.243816 2.883400 0.966820 4.002423 7.130001 2.536449 2.980761 7.133711 6.991507 1.508514 7.786647 4.026448 4.081973 0.000000 3.012368 3.533884 3.260651 1.890197 4.210427 5.469615 2.857922 1.547461 3.852106 6.737472 2.818188 3.197703 6.408155 6.353051 1.932915 7.010570 4.105698 4.263249 0.973394 0.000000 3.780523 2.906203 4.044474 5.071721 3.809690 2.926484 4.890763 7.620082 3.458415 0.967044 5.415256 4.837008 2.535233 1.507645 5.981465 3.018601 4.100817 4.802726 6.838078 6.353608 0.000000 3.069644 2.037049 3.391370 4.280326 3.403311 2.885290 4.095062 6.710769 2.520718 1.543641 4.560866 3.951780 2.848130 1.956881 5.074272 3.425101 3.227130 3.930406 5.904368 5.447473 0.970848 0.000000 2.025632 3.185804 2.633377 2.616463 0.965838 2.002651 4.312798 5.598108 5.026193 5.167189 5.162173 5.364799 2.999322 3.614247 5.135106 3.451463 5.773925 6.429947 5.250398 4.382685 4.646706 4.289131 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:.209,-.9388,-.1081;.428,.2643,-.8351;-.1541,-.592,1.2345;-.8792,-1.638,-.689;1.4249,-1.7192,-.151;2.675,-1.0653,.1312;-1.6295,.3676,1.4166;-4.1223,-1.409,.0517;-.6242,1.9207,-.8282;2.7444,2.4113,.6447;-2.4129,.8883,1.1254;-2.0245,1.6126,.4985;3.5498,-.515,.3394;3.3126,.4766,.1658;-2.9562,.2351,.5337;4.2463,-.7787,-.283;-1.2676,2.5349,-.4367;-1.8217,2.8342,-1.1705;-3.5394,-.7893,-.4076;-2.7368,-1.2942,-.6279;2.7643,1.8472,-.1405;1.8356,1.6535,-.3466;1.3504,-2.5542,.3287; 1.2005794 0.5786021 0.4499574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018618710753 -784.018618711 1 7.814140325911e+02 -3.228808592959e+03 9.713304518542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT61.500S Wed Jun 28 15:01:32 2023 -24.65975 -24.65733 -24.65420 -19.19634 -19.19503 -19.15507 -19.15376 -19.15248 -19.13937 -6.87046 -1.21154 -1.16974 -1.16622 -1.09921 -1.09774 -1.04211 -1.04174 -1.03709 -1.02536 -0.59858 -0.59622 -0.58585 -0.58410 -0.58211 -0.55893 -0.55689 -0.55477 -0.53886 -0.51432 -0.50866 -0.45713 -0.45122 -0.43437 -0.43425 -0.42720 -0.41778 -0.41502 -0.40760 -0.40364 -0.39955 -0.38402 -0.37504 -0.35387 -0.35197 -0.34925 -0.34080 -0.01062 0.01253 0.01637 0.03366 0.05562 0.06539 0.08552 0.09924 0.10639 0.11083 0.11965 0.12878 0.13906 0.14257 0.14315 0.14819 0.15669 0.16107 0.16589 0.17430 0.18181 0.18462 0.18867 0.19258 0.20168 0.20776 0.21382 0.22370 0.22686 0.23288 0.25002 0.25348 0.25903 0.26948 0.27072 0.27367 0.27990 0.28912 0.29159 0.29712 0.30420 0.31691 0.33705 0.34278 0.34822 0.35187 0.37063 0.37635 0.38323 0.40618 0.42516 0.44609 0.45891 0.46309 0.48114 0.49112 0.49338 0.49982 0.50830 0.51343 0.51959 0.52294 0.53191 0.54489 0.54823 0.57155 0.58386 0.60453 0.60758 0.63300 0.65788 0.67088 0.68028 0.76501 0.90621 0.91502 0.91958 0.93519 0.95042 0.95241 0.96276 0.97969 0.98554 0.99521 1.01654 1.02030 1.03592 1.04297 1.05004 1.06544 1.08132 1.09433 1.10345 1.17093 1.17561 1.19837 1.22395 1.22707 1.23929 1.26187 1.28136 1.29310 1.31909 1.32223 1.34909 1.35951 1.36156 1.37307 1.38921 1.39298 1.41438 1.42166 1.42860 1.44085 1.44190 1.45548 1.47617 1.48276 1.49757 1.52741 1.54294 1.56071 1.58640 1.60119 1.60772 1.62527 1.64227 1.64759 1.70079 1.72476 1.75069 1.75575 1.80071 1.81582 1.82725 1.84085 1.92099 1.94113 1.98074 1.99228 1.99880 2.00441 2.02994 2.06055 2.08117 2.12580 2.16872 2.18674 2.21411 2.22292 2.26545 2.28991 2.34029 2.35829 2.37706 2.39918 2.42965 2.55471 2.58432 2.60981 2.62962 2.64607 2.66618 2.69241 2.70154 2.73945 2.74638 2.77266 2.80154 2.86965 3.09634 3.10842 3.11218 3.12426 3.13044 3.15013 3.16517 3.18870 3.22033 3.25225 3.25786 3.27813 3.28401 3.29577 3.31241 3.32125 3.45812 3.48389 3.51301 3.64639 3.67992 3.68534 3.76716 3.78775 3.80251 3.81127 3.81695 3.82194 3.83101 3.84108 3.85061 3.85514 3.86018 3.89014 3.89491 3.89667 3.91199 3.94497 3.95321 4.08191 4.20449 4.22287 4.36258 4.64335 4.66053 4.94915 4.95269 4.96239 5.01102 5.08388 5.15775 5.26274 5.33212 5.35519 5.38194 5.52150 5.58893 5.59995 5.60525 5.64087 5.65704 5.71794 5.78224 6.29167 6.31732 6.38850 6.42846 6.48419 6.49701 6.57304 6.59262 6.64815 14.53125 49.83235 49.84048 49.87358 49.87979 49.89575 49.93522 66.82150 66.83246 66.83959 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 1.142006 -0.518556 -0.481710 -0.506395 -0.791345 0.576386 0.380762 0.345470 0.333484 0.340479 -0.586084 0.515916 -0.604645 0.533307 0.513154 0.371794 -0.633112 0.337286 -0.664013 0.359319 -0.642245 0.345703 0.333041 1.00000 2.4823 0.8642 1.1468 2.8678 -7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382 29.2265 -4.9132 -24.3132 -2.0798 -0.2309 -4.7382 57.4072 -6.7797 -3.2441 -2.4584 -38.4689 5.7233 -1.8189 12.4205 2.6876 27.5319 -962.8320 -656.5575 -213.4531 26.5946 -100.9591 -18.9926 -41.6158 6.5095 -12.1741 -266.0538 -342.2968 -139.8960 9.0913 66.2492 -4.3261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186187 RMSD=1.629e-09 Dipole=-1.0080875,0.349434,-0.3669142 Quadrupole=18.8585962,-11.008707,-7.8498892,5.8464065,5.5523475,9.3122491 PG=C01 [X(B1F3H13O6)] 0 0.1018469352 -0.912266735 -0.5077699608 0 -0.4871284118 -0.4839660093 0.7143869633 0 0.4210614507 0.2500471776 -1.2836007214 0 1.3119057972 -1.5944080037 -0.2234107774 0 -0.8430981071 -1.768988168 -1.1877690068 0 -2.2109651997 -1.3366557251 -1.2985387145 0 1.5708761535 1.3792989331 -0.55339272 0 4.3907663415 -0.3379268643 0.0235949404 0 0.050781409 0.9878039795 1.8957045766 0 -3.2371155967 1.6208757529 0.2999687948 0 2.1580080186 1.7483766525 0.1457526938 0 1.5480665182 1.8401474866 0.9750283438 0 -3.1938513933 -0.9568230277 -1.3306893882 0 -3.2571529794 -0.2609695584 -0.5681285923 0 2.8328135388 0.9896969728 0.3483261926 0 -3.8182799672 -1.6760559538 -1.1440873985 0 0.5128716532 1.8219706036 2.0824732405 0 0.9202660785 1.7050492971 2.9516103012 0 3.6328634119 -0.2602507893 0.618818405 0 2.9962042455 -0.9361790347 0.3267884862 0 -3.1370407215 0.7023460798 0.585383717 0 -2.2035690016 0.6064521024 0.8343414018 0 -0.5098783911 -2.0965071986 -2.0330734827 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; 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/ CONF19 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 46 692.0570808791 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) -0.0222627276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422674 0.000000 1.433452 2.314204 0.000000 1.417893 2.312806 2.306430 0.000000 1.445438 2.322971 2.384069 2.367384 0.000000 2.480831 2.783983 3.073339 3.692283 1.438833 0.000000 2.722389 3.051951 1.769318 3.003146 4.017638 4.715292 0.000000 4.359707 4.928730 4.220549 3.334537 5.559557 6.806494 3.351650 0.000000 3.064240 1.962388 3.284718 3.570561 4.231635 4.552120 2.908958 4.908954 0.000000 4.268246 3.487769 4.215344 5.595138 4.408612 3.514997 4.889107 7.880220 3.709100 0.000000 3.425480 3.507627 2.702781 3.467907 4.812149 5.539976 0.984757 3.058234 2.842746 5.398833 0.000000 3.444710 3.100235 2.983281 3.645298 4.839548 5.421393 1.596550 3.705425 1.953458 4.837536 1.033513 0.000000 3.397177 3.425242 3.811345 4.683421 2.491200 1.054216 5.363235 7.729395 4.971804 3.050483 6.175790 5.968682 0.000000 3.422092 3.060655 3.781838 4.772126 2.913029 1.668864 5.099075 7.671162 4.309564 2.072519 5.819886 5.466824 1.034272 0.000000 3.436356 3.650712 3.004466 3.052481 4.845850 5.793426 1.599179 2.072499 3.183408 6.102849 1.035371 1.663309 6.552001 6.284246 0.000000 4.044214 3.996445 4.658471 5.212784 2.976953 1.650003 6.223112 8.398959 5.595187 3.645930 7.007599 6.756627 0.970581 1.627594 7.319193 0.000000 3.788714 2.861644 3.716157 4.198476 5.042631 5.369120 2.874565 4.893077 0.971722 4.156942 2.542199 1.516045 5.754231 5.057412 3.013648 6.434731 0.000000 4.414461 3.431868 4.505913 4.595711 5.684439 6.092647 3.579728 4.979096 1.544468 4.931745 3.067038 2.078283 6.507658 5.805568 3.308573 7.117614 0.966975 0.000000 3.763297 4.127168 3.767662 2.806451 5.057102 6.243816 2.883400 0.966820 4.002423 7.130001 2.536449 2.980761 7.133711 6.991507 1.508514 7.786647 4.026448 4.081973 0.000000 3.012368 3.533884 3.260651 1.890197 4.210427 5.469615 2.857922 1.547461 3.852106 6.737472 2.818188 3.197703 6.408155 6.353051 1.932915 7.010570 4.105698 4.263249 0.973394 0.000000 3.780523 2.906203 4.044474 5.071721 3.809690 2.926484 4.890763 7.620082 3.458415 0.967044 5.415256 4.837008 2.535233 1.507645 5.981465 3.018601 4.100817 4.802726 6.838078 6.353608 0.000000 3.069644 2.037049 3.391370 4.280326 3.403311 2.885290 4.095062 6.710769 2.520718 1.543641 4.560866 3.951780 2.848130 1.956881 5.074272 3.425101 3.227130 3.930406 5.904368 5.447473 0.970848 0.000000 2.025632 3.185804 2.633377 2.616463 0.965838 2.002651 4.312798 5.598108 5.026193 5.167189 5.162173 5.364799 2.999322 3.614247 5.135106 3.451463 5.773925 6.429947 5.250398 4.382685 4.646706 4.289131 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:.209,-.9388,-.1081;.428,.2643,-.8351;-.1541,-.592,1.2345;-.8792,-1.638,-.689;1.4249,-1.7192,-.151;2.675,-1.0653,.1312;-1.6295,.3676,1.4166;-4.1223,-1.409,.0517;-.6242,1.9207,-.8282;2.7444,2.4113,.6447;-2.4129,.8883,1.1254;-2.0245,1.6126,.4985;3.5498,-.515,.3394;3.3126,.4766,.1658;-2.9562,.2351,.5337;4.2463,-.7787,-.283;-1.2676,2.5349,-.4367;-1.8217,2.8342,-1.1705;-3.5394,-.7893,-.4076;-2.7368,-1.2942,-.6279;2.7643,1.8472,-.1405;1.8356,1.6535,-.3466;1.3504,-2.5542,.3287; 1.2005794 0.5786021 0.4499574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018618710753 -784.018618711 1 7.814140325911e+02 -3.228808592959e+03 9.713304518542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1090.100S Wed Jun 28 15:04:07 2023 -24.65975 -24.65733 -24.65420 -19.19634 -19.19503 -19.15507 -19.15376 -19.15248 -19.13937 -6.87046 -1.21154 -1.16974 -1.16622 -1.09921 -1.09774 -1.04211 -1.04174 -1.03709 -1.02536 -0.59858 -0.59622 -0.58585 -0.58410 -0.58211 -0.55893 -0.55689 -0.55477 -0.53886 -0.51432 -0.50866 -0.45713 -0.45122 -0.43437 -0.43425 -0.42720 -0.41778 -0.41502 -0.40760 -0.40364 -0.39955 -0.38402 -0.37504 -0.35387 -0.35197 -0.34925 -0.34080 -0.01062 0.01253 0.01637 0.03366 0.05562 0.06539 0.08552 0.09924 0.10639 0.11083 0.11965 0.12878 0.13906 0.14257 0.14315 0.14819 0.15669 0.16107 0.16589 0.17430 0.18181 0.18462 0.18867 0.19258 0.20168 0.20776 0.21382 0.22370 0.22686 0.23288 0.25002 0.25348 0.25903 0.26948 0.27072 0.27367 0.27990 0.28912 0.29159 0.29712 0.30420 0.31691 0.33705 0.34278 0.34822 0.35187 0.37063 0.37635 0.38323 0.40618 0.42516 0.44609 0.45891 0.46309 0.48114 0.49112 0.49338 0.49982 0.50830 0.51343 0.51959 0.52294 0.53191 0.54489 0.54823 0.57155 0.58386 0.60453 0.60758 0.63300 0.65788 0.67088 0.68028 0.76501 0.90621 0.91502 0.91958 0.93519 0.95042 0.95241 0.96276 0.97969 0.98554 0.99521 1.01654 1.02030 1.03592 1.04297 1.05004 1.06544 1.08132 1.09433 1.10345 1.17093 1.17561 1.19837 1.22395 1.22707 1.23929 1.26187 1.28136 1.29310 1.31909 1.32223 1.34909 1.35951 1.36156 1.37307 1.38921 1.39298 1.41438 1.42166 1.42860 1.44085 1.44190 1.45548 1.47617 1.48276 1.49757 1.52741 1.54294 1.56071 1.58640 1.60119 1.60772 1.62527 1.64227 1.64759 1.70079 1.72476 1.75069 1.75575 1.80071 1.81582 1.82725 1.84085 1.92099 1.94113 1.98074 1.99228 1.99880 2.00441 2.02994 2.06055 2.08117 2.12580 2.16872 2.18674 2.21411 2.22292 2.26545 2.28991 2.34029 2.35829 2.37706 2.39918 2.42965 2.55471 2.58432 2.60981 2.62962 2.64607 2.66618 2.69241 2.70154 2.73945 2.74638 2.77266 2.80154 2.86965 3.09634 3.10842 3.11218 3.12426 3.13044 3.15013 3.16517 3.18870 3.22033 3.25225 3.25786 3.27813 3.28401 3.29577 3.31241 3.32125 3.45812 3.48389 3.51301 3.64639 3.67992 3.68534 3.76716 3.78775 3.80251 3.81127 3.81695 3.82194 3.83101 3.84108 3.85061 3.85514 3.86018 3.89014 3.89491 3.89667 3.91199 3.94497 3.95321 4.08191 4.20449 4.22287 4.36258 4.64335 4.66053 4.94915 4.95269 4.96239 5.01102 5.08388 5.15775 5.26274 5.33212 5.35519 5.38194 5.52150 5.58893 5.59995 5.60525 5.64087 5.65704 5.71794 5.78224 6.29167 6.31732 6.38850 6.42846 6.48419 6.49701 6.57304 6.59262 6.64815 14.53125 49.83235 49.84048 49.87358 49.87979 49.89575 49.93522 66.82150 66.83246 66.83959 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 1.142006 -0.518556 -0.481710 -0.506395 -0.791345 0.576386 0.380762 0.345470 0.333484 0.340479 -0.586084 0.515916 -0.604645 0.533307 0.513154 0.371794 -0.633112 0.337286 -0.664013 0.359319 -0.642245 0.345703 0.333041 1.00000 2.4823 0.8642 1.1468 2.8678 -7.7656 -41.9053 -61.3053 -2.0798 -0.2309 -4.7382 29.2265 -4.9132 -24.3132 -2.0798 -0.2309 -4.7382 57.4072 -6.7797 -3.2441 -2.4584 -38.4689 5.7233 -1.8189 12.4205 2.6876 27.5319 -962.8320 -656.5575 -213.4531 26.5946 -100.9591 -18.9926 -41.6158 6.5095 -12.1741 -266.0538 -342.2968 -139.8960 9.0913 66.2492 -4.3261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186187 RMSD=1.628e-09 Dipole=-1.0080875,0.349434,-0.3669142 Quadrupole=18.8585962,-11.008707,-7.8498892,5.8464065,5.5523475,9.3122491 PG=C01 [X(B1F3H13O6)] 0 0.1018469352 -0.912266735 -0.5077699608 0 -0.4871284118 -0.4839660093 0.7143869633 0 0.4210614507 0.2500471776 -1.2836007214 0 1.3119057972 -1.5944080037 -0.2234107774 0 -0.8430981071 -1.768988168 -1.1877690068 0 -2.2109651997 -1.3366557251 -1.2985387145 0 1.5708761535 1.3792989331 -0.55339272 0 4.3907663415 -0.3379268643 0.0235949404 0 0.050781409 0.9878039795 1.8957045766 0 -3.2371155967 1.6208757529 0.2999687948 0 2.1580080186 1.7483766525 0.1457526938 0 1.5480665182 1.8401474866 0.9750283438 0 -3.1938513933 -0.9568230277 -1.3306893882 0 -3.2571529794 -0.2609695584 -0.5681285923 0 2.8328135388 0.9896969728 0.3483261926 0 -3.8182799672 -1.6760559538 -1.1440873985 0 0.5128716532 1.8219706036 2.0824732405 0 0.9202660785 1.7050492971 2.9516103012 0 3.6328634119 -0.2602507893 0.618818405 0 2.9962042455 -0.9361790347 0.3267884862 0 -3.1370407215 0.7023460798 0.585383717 0 -2.2035690016 0.6064521024 0.8343414018 0 -0.5098783911 -2.0965071986 -2.0330734827 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:.1018,-.9123,-.5078;-.4871,-.484,.7144;.4211,.25,-1.2836;1.3119,-1.5944,-.2234;-.8431,-1.769,-1.1878;-2.211,-1.3367,-1.2985;1.5709,1.3793,-.5534;4.3908,-.3379,.0236;.0508,.9878,1.8957;-3.2371,1.6209,.3;2.158,1.7484,.1458;1.5481,1.8401,.975;-3.1939,-.9568,-1.3307;-3.2572,-.261,-.5681;2.8328,.9897,.3483;-3.8183,-1.6761,-1.1441;.5129,1.822,2.0825;.9203,1.705,2.9516;3.6329,-.2603,.6188;2.9962,-.9362,.3268;-3.137,.7023,.5854;-2.2036,.6065,.8343;-.5099,-2.0965,-2.0331; 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/ CONF19 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 46 692.0570808791 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) -0.0222627276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422674 0.000000 1.433452 2.314204 0.000000 1.417893 2.312806 2.306430 0.000000 1.445438 2.322971 2.384069 2.367384 0.000000 2.480831 2.783983 3.073339 3.692283 1.438833 0.000000 2.722389 3.051951 1.769318 3.003146 4.017638 4.715292 0.000000 4.359707 4.928730 4.220549 3.334537 5.559557 6.806494 3.351650 0.000000 3.064240 1.962388 3.284718 3.570561 4.231635 4.552120 2.908958 4.908954 0.000000 4.268246 3.487769 4.215344 5.595138 4.408612 3.514997 4.889107 7.880220 3.709100 0.000000 3.425480 3.507627 2.702781 3.467907 4.812149 5.539976 0.984757 3.058234 2.842746 5.398833 0.000000 3.444710 3.100235 2.983281 3.645298 4.839548 5.421393 1.596550 3.705425 1.953458 4.837536 1.033513 0.000000 3.397177 3.425242 3.811345 4.683421 2.491200 1.054216 5.363235 7.729395 4.971804 3.050483 6.175790 5.968682 0.000000 3.422092 3.060655 3.781838 4.772126 2.913029 1.668864 5.099075 7.671162 4.309564 2.072519 5.819886 5.466824 1.034272 0.000000 3.436356 3.650712 3.004466 3.052481 4.845850 5.793426 1.599179 2.072499 3.183408 6.102849 1.035371 1.663309 6.552001 6.284246 0.000000 4.044214 3.996445 4.658471 5.212784 2.976953 1.650003 6.223112 8.398959 5.595187 3.645930 7.007599 6.756627 0.970581 1.627594 7.319193 0.000000 3.788714 2.861644 3.716157 4.198476 5.042631 5.369120 2.874565 4.893077 0.971722 4.156942 2.542199 1.516045 5.754231 5.057412 3.013648 6.434731 0.000000 4.414461 3.431868 4.505913 4.595711 5.684439 6.092647 3.579728 4.979096 1.544468 4.931745 3.067038 2.078283 6.507658 5.805568 3.308573 7.117614 0.966975 0.000000 3.763297 4.127168 3.767662 2.806451 5.057102 6.243816 2.883400 0.966820 4.002423 7.130001 2.536449 2.980761 7.133711 6.991507 1.508514 7.786647 4.026448 4.081973 0.000000 3.012368 3.533884 3.260651 1.890197 4.210427 5.469615 2.857922 1.547461 3.852106 6.737472 2.818188 3.197703 6.408155 6.353051 1.932915 7.010570 4.105698 4.263249 0.973394 0.000000 3.780523 2.906203 4.044474 5.071721 3.809690 2.926484 4.890763 7.620082 3.458415 0.967044 5.415256 4.837008 2.535233 1.507645 5.981465 3.018601 4.100817 4.802726 6.838078 6.353608 0.000000 3.069644 2.037049 3.391370 4.280326 3.403311 2.885290 4.095062 6.710769 2.520718 1.543641 4.560866 3.951780 2.848130 1.956881 5.074272 3.425101 3.227130 3.930406 5.904368 5.447473 0.970848 0.000000 2.025632 3.185804 2.633377 2.616463 0.965838 2.002651 4.312798 5.598108 5.026193 5.167189 5.162173 5.364799 2.999322 3.614247 5.135106 3.451463 5.773925 6.429947 5.250398 4.382685 4.646706 4.289131 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:.209,-.9388,-.1081;.428,.2643,-.8351;-.1541,-.592,1.2345;-.8792,-1.638,-.689;1.4249,-1.7192,-.151;2.675,-1.0653,.1312;-1.6295,.3676,1.4166;-4.1223,-1.409,.0517;-.6242,1.9207,-.8282;2.7444,2.4113,.6447;-2.4129,.8883,1.1254;-2.0245,1.6126,.4985;3.5498,-.515,.3394;3.3126,.4766,.1658;-2.9562,.2351,.5337;4.2463,-.7787,-.283;-1.2676,2.5349,-.4367;-1.8217,2.8342,-1.1705;-3.5394,-.7893,-.4076;-2.7368,-1.2942,-.6279;2.7643,1.8472,-.1405;1.8356,1.6535,-.3466;1.3504,-2.5542,.3287; 1.2005794 0.5786021 0.4499574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.55D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023495988738 -784.056967824250 -0.033471835511 -784.057114983814 -0.000147159565 -784.057261015355 -0.000146031540 -784.057268514836 -0.000007499481 -784.057269299472 -0.000000784636 -784.057269320500 -0.000000021028 -784.057269328320 -0.000000007820 -784.057269328357 -0.000000000037 -784.057269328 9 7.812990339262e+02 -3.229040259029e+03 9.716384659724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1076.900S Wed Jun 28 15:06:23 2023 -24.65793 -24.65540 -24.65237 -19.19581 -19.19436 -19.15485 -19.15348 -19.15216 -19.13769 -6.86034 -1.20785 -1.16684 -1.16330 -1.09795 -1.09663 -1.04094 -1.04059 -1.03585 -1.02286 -0.59587 -0.59472 -0.58465 -0.58286 -0.58034 -0.55755 -0.55540 -0.55336 -0.53594 -0.51139 -0.50577 -0.45621 -0.45074 -0.43385 -0.43339 -0.42610 -0.41755 -0.41461 -0.40765 -0.40291 -0.39885 -0.38328 -0.37399 -0.35411 -0.35217 -0.34938 -0.34031 -0.01139 0.01217 0.01563 0.03284 0.05380 0.06402 0.08269 0.09742 0.10408 0.10746 0.11700 0.12461 0.13639 0.14028 0.14107 0.14635 0.15387 0.15738 0.16020 0.17160 0.17901 0.18028 0.18319 0.19001 0.19865 0.20114 0.20930 0.21517 0.21843 0.22424 0.24362 0.24554 0.25219 0.25854 0.26592 0.26927 0.27278 0.28356 0.28462 0.28838 0.29070 0.30721 0.32175 0.33069 0.33473 0.34380 0.34804 0.36145 0.37112 0.39142 0.39496 0.40373 0.41724 0.42859 0.44313 0.46292 0.46930 0.47094 0.47848 0.48230 0.48752 0.49342 0.50336 0.51579 0.51684 0.52222 0.53108 0.54727 0.55100 0.56008 0.56879 0.57532 0.60027 0.61709 0.63025 0.63414 0.64498 0.66403 0.67264 0.67592 0.68817 0.69209 0.71776 0.72640 0.73975 0.74471 0.77892 0.78214 0.78875 0.79991 0.80649 0.82046 0.82544 0.83303 0.84307 0.85048 0.87245 0.88778 0.89140 0.90497 0.92053 0.92637 0.93072 0.94422 0.94929 0.96127 0.97532 0.97786 1.00387 1.01176 1.01567 1.02470 1.03450 1.03694 1.04777 1.06675 1.07197 1.08619 1.09307 1.10254 1.10814 1.12266 1.13153 1.13487 1.14377 1.15228 1.17078 1.17922 1.18612 1.20124 1.21176 1.21572 1.22188 1.23772 1.24493 1.24764 1.26667 1.27343 1.28460 1.29304 1.29531 1.31442 1.33644 1.34505 1.35721 1.36426 1.37236 1.37508 1.38459 1.40356 1.41787 1.42648 1.43031 1.44209 1.46178 1.47137 1.48496 1.49786 1.50737 1.50832 1.51778 1.53995 1.54813 1.56618 1.58372 1.58646 1.60389 1.61537 1.61831 1.63595 1.63748 1.64871 1.65648 1.66011 1.68801 1.70585 1.71925 1.73444 1.75877 1.77175 1.79510 1.81646 1.82142 1.82455 1.88331 1.89859 1.91128 1.92258 1.95007 1.97713 1.98005 2.03188 2.05055 2.09155 2.11694 2.22237 2.24190 2.26283 2.26792 2.28812 2.29849 2.31475 2.35492 2.35991 2.49224 2.55631 2.58408 2.66679 2.68502 2.70419 2.72915 2.73492 2.74651 2.75720 2.76738 2.77666 2.78744 2.81726 2.85652 2.88614 2.91854 2.94580 2.97853 3.01709 3.03961 3.12377 3.14216 3.14626 3.15966 3.16824 3.19429 3.24321 3.25797 3.28168 3.28545 3.29810 3.32779 3.34350 3.34980 3.35791 3.37643 3.39406 3.41274 3.41945 3.42783 3.43331 3.46227 3.46481 3.48728 3.49458 3.52998 3.53211 3.55540 3.55913 3.59930 3.68967 3.70865 3.73079 3.73328 3.78205 3.84329 3.88242 3.91155 3.99452 4.00692 4.01485 4.04108 4.06041 4.09277 4.10262 4.11182 4.12168 4.13365 4.14192 4.15840 4.22619 4.26600 4.27583 4.30489 4.31314 4.33093 4.36158 4.38033 4.53135 4.57355 4.58651 4.59970 4.64128 4.65524 4.66891 4.67687 4.70160 4.72340 4.73829 4.74876 4.76236 4.77888 4.78935 4.81096 4.81461 4.83940 4.85150 4.88320 4.89293 4.92018 4.93958 4.96094 4.97023 4.97866 5.02399 5.04025 5.05789 5.06297 5.08190 5.08299 5.09380 5.10830 5.13139 5.13216 5.15628 5.16104 5.17017 5.19296 5.21251 5.21781 5.25096 5.26724 5.27660 5.28249 5.28771 5.29376 5.29999 5.33897 5.38732 5.39201 5.39848 5.41070 5.42062 5.43519 5.44026 5.47583 5.49925 5.53063 5.56664 5.57317 5.58481 5.60128 5.61079 5.61812 5.62141 5.63058 5.68381 5.70766 5.73492 5.73653 5.74223 5.77188 5.83482 5.85847 5.90362 5.93411 5.95149 6.16189 6.41197 6.44229 6.47117 6.53734 6.55676 6.57923 6.63895 6.64634 6.65228 6.65707 6.66537 6.68933 6.69726 6.70540 6.72727 6.73564 6.77492 6.78274 6.80802 6.86118 6.86480 6.92629 6.94871 6.96226 6.97556 6.99994 7.00599 7.01709 7.04772 7.06876 7.08098 7.11168 7.13023 7.14813 7.21007 7.31866 7.34797 7.37133 7.44248 7.46538 7.67461 8.04022 8.05968 14.35537 14.36316 14.36973 14.38463 14.38670 14.38928 14.39063 14.39812 14.40142 14.40499 14.41597 14.43591 14.44788 14.45006 14.45471 14.45816 14.47175 14.54125 14.65780 14.65885 14.66612 14.67492 14.81022 14.83013 14.90883 14.93889 14.96963 15.04728 15.04786 15.04941 16.01345 19.33541 19.34316 19.34757 19.36935 19.39330 19.40202 19.40755 19.41910 19.50600 19.51490 19.54557 19.58188 19.59534 19.62469 19.63198 49.95226 49.95528 50.00204 50.02795 50.04119 50.16129 66.97904 67.05548 67.06524 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 1.422046 -0.544594 -0.499677 -0.518154 -1.075098 0.725373 0.382908 0.307180 0.409578 0.306122 -0.686475 0.625855 -0.723503 0.657052 0.623222 0.323638 -0.717066 0.300414 -0.747127 0.428565 -0.714437 0.402983 0.311196 1.00000 2.5099 1.0349 1.1740 2.9578 -6.7655 -41.4859 -60.7450 -2.2459 -0.2664 -4.5852 29.5666 -5.1538 -24.4129 -2.2459 -0.2664 -4.5852 57.1421 -5.0668 -2.8083 -2.1910 -36.3011 5.7914 -1.8443 12.2658 2.9877 26.4669 -941.4477 -651.4588 -212.0869 25.9633 -98.1495 -19.8986 -40.2652 6.0809 -11.6868 -264.6562 -337.8177 -139.5188 8.1561 64.1382 -4.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF19 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0572693 RMSD=7.399e-09 Dipole=-1.0369527,0.405215,-0.3386975 Quadrupole=19.0079961,-10.9820345,-8.0259616,6.0134582,5.7070738,9.2853654 PG=C01 [X(B1F3H13O6)] 0 0.1018469352 -0.912266735 -0.5077699608 0 -0.4871284118 -0.4839660093 0.7143869633 0 0.4210614507 0.2500471776 -1.2836007214 0 1.3119057972 -1.5944080037 -0.2234107774 0 -0.8430981071 -1.768988168 -1.1877690068 0 -2.2109651997 -1.3366557251 -1.2985387145 0 1.5708761535 1.3792989331 -0.55339272 0 4.3907663415 -0.3379268643 0.0235949404 0 0.050781409 0.9878039795 1.8957045766 0 -3.2371155967 1.6208757529 0.2999687948 0 2.1580080186 1.7483766525 0.1457526938 0 1.5480665182 1.8401474866 0.9750283438 0 -3.1938513933 -0.9568230277 -1.3306893882 0 -3.2571529794 -0.2609695584 -0.5681285923 0 2.8328135388 0.9896969728 0.3483261926 0 -3.8182799672 -1.6760559538 -1.1440873985 0 0.5128716532 1.8219706036 2.0824732405 0 0.9202660785 1.7050492971 2.9516103012 0 3.6328634119 -0.2602507893 0.618818405 0 2.9962042455 -0.9361790347 0.3267884862 0 -3.1370407215 0.7023460798 0.585383717 0 -2.2035690016 0.6064521024 0.8343414018 0 -0.5098783911 -2.0965071986 -2.0330734827