Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF112 water EM64L-G16RevC.01 29-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:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2568,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142007/Gau-22904.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142007/" 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/ CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.398 1.3921 1.3909 1.4938 1.6186 1.4847 0.9667 1.0054 1.0368 0.9659 0.9646 0.9646 0.9699 1.056 1.0308 1.0285 1.4928 1.4283 1.5099 0.9645 0.966 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4201 109.822 110.4595 110.5946 110.1831 106.3271 112.9744 113.06 112.6611 102.4874 106.8955 108.0744 107.3786 107.034 108.3255 107.6385 106.5732 109.2125 108.2807 104.7314 108.7996 108.6507 104.7095 105.9882 106.7516 104.2485 105.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 9 7 1 1 22 9 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3083 178.6404 176.8091 176.5922 177.1785 176.4504 178.4572 178.4597 180.3508 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -178.1668 -62.3351 60.5629 60.8199 176.6516 -60.4505 -59.0608 56.7709 179.6688 -89.2218 25.9701 32.4519 147.6438 145.854 -98.9541 116.304 0.8975 -4.6265 -120.033 -118.7611 125.8324 100.8832 -10.4942 -144.0105 104.6122 -117.1527 129.2003 -1.6847 -115.3316 -61.7795 48.2143 -177.1899 -67.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 679.6448869164 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= 2.21D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 90 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00012 0.00168 0.00192 0.00373 0.00376 0.00616 0.00708 0.01040 0.01288 0.01589 0.01868 0.02319 0.02749 0.02804 0.03042 0.03607 0.04110 0.04138 0.04515 0.04588 0.05161 0.05457 0.05691 0.06046 0.07273 0.07659 0.08076 0.09018 0.09298 0.09950 0.10963 0.11344 0.11927 0.13029 0.15107 0.15336 0.15658 0.16461 0.20451 0.23338 0.24407 0.25427 0.29621 0.33673 0.36135 0.37379 0.40772 0.40961 0.41869 0.42905 0.45563 0.48728 0.52668 0.52831 0.53885 0.54090 0.54481 0.54782 0.56028 0.69546 0.74923 1.27429 -2.13491416e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.69313 2.65075 2.67801 2.78355 3.03222 3.01049 1.82650 1.91258 1.91602 1.82693 1.82898 1.82704 1.89243 1.94939 1.89514 1.94952 3.12878 2.86968 2.87333 1.82879 1.84055 1.83836 1.90184 1.88260 1.93224 1.92481 1.93696 1.88469 2.05670 2.00076 1.95981 1.51833 1.96417 1.92097 1.85198 1.82915 1.91993 1.85111 1.83157 1.89136 2.00233 1.85491 2.01794 1.95742 1.84383 1.75283 1.95700 1.84469 1.73004 3.06240 3.03422 2.96887 2.95606 2.97095 3.00346 3.03180 3.14021 3.10934 3.09293 -2.51326 -0.76457 1.44456 1.65564 -2.87886 -0.66972 -0.45596 1.29273 -2.78132 -1.79706 0.19682 0.27124 2.26511 2.24021 -2.04909 1.77030 -0.19025 -0.23821 -2.19875 -2.15747 2.16517 2.06628 0.14272 -2.27259 2.08703 -1.93865 2.11904 -0.01292 -2.23842 -1.60050 0.31363 2.75535 -1.61370 0.00005 0.00000 0.00008 -0.00007 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00000 -0.00012 0.00004 0.00004 0.00003 -0.00015 -0.00002 0.00004 -0.00000 0.00009 0.00010 0.00009 0.00013 -0.00018 0.00002 0.00002 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00004 0.00015 -0.00019 -0.00002 -0.00002 -0.00000 0.00003 0.00002 0.00013 -0.00014 0.00003 0.00004 -0.00003 -0.00021 -0.00012 0.00006 -0.00006 -0.00022 0.00012 0.00004 -0.00010 0.00007 -0.00003 0.00006 0.00001 0.00002 0.00007 0.00001 0.00002 0.00008 0.00002 0.00003 0.00009 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00008 0.00004 0.00008 0.00000 0.00004 0.00006 -0.00003 0.00002 -0.00007 0.00004 0.00006 -0.00008 -0.00006 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00018 0.00018 0.00000 0.00001 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 0.00000 0.00010 -0.00017 0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00006 0.00011 0.00001 -0.00012 -0.00012 0.00003 -0.00002 0.00004 -0.00005 0.00003 0.00000 0.00006 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00004 0.00010 0.00001 -0.00003 0.00016 -0.00012 -0.00012 0.00011 -0.00010 0.00022 -0.00002 -0.00013 -0.00006 0.00003 0.00072 0.00067 0.00082 0.00072 0.00067 0.00083 0.00071 0.00066 0.00081 -0.00002 -0.00010 -0.00000 -0.00008 -0.00019 -0.00027 -0.00006 -0.00019 -0.00017 -0.00031 -0.00016 -0.00030 -0.00026 -0.00028 -0.00025 -0.00027 0.00025 0.00012 0.00030 0.00017 -0.00028 -0.00028 -0.00032 -0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00018 0.00018 0.00000 0.00001 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 0.00000 0.00010 -0.00017 0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00006 0.00011 0.00001 -0.00012 -0.00012 0.00004 -0.00002 0.00004 -0.00005 0.00003 0.00000 0.00006 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00004 0.00010 0.00001 -0.00003 0.00016 -0.00012 -0.00012 0.00011 -0.00010 0.00022 -0.00002 -0.00013 -0.00006 0.00003 0.00072 0.00067 0.00082 0.00072 0.00067 0.00083 0.00071 0.00066 0.00081 -0.00002 -0.00010 -0.00000 -0.00008 -0.00019 -0.00027 -0.00006 -0.00019 -0.00017 -0.00031 -0.00016 -0.00030 -0.00026 -0.00028 -0.00025 -0.00027 0.00025 0.00012 0.00030 0.00017 -0.00028 -0.00028 -0.00032 -0.00032 2.69315 2.65073 2.67800 2.78353 3.03204 3.01068 1.82650 1.91259 1.91597 1.82693 1.82898 1.82704 1.89243 1.94945 1.89513 1.94952 3.12888 2.86951 2.87336 1.82878 1.84056 1.83837 1.90184 1.88258 1.93223 1.92480 1.93696 1.88473 2.05676 2.00087 1.95982 1.51821 1.96406 1.92101 1.85195 1.82918 1.91988 1.85115 1.83157 1.89142 2.00235 1.85494 2.01797 1.95744 1.84386 1.75280 1.95709 1.84470 1.73001 3.06256 3.03409 2.96876 2.95617 2.97084 3.00368 3.03178 3.14008 3.10928 3.09296 -2.51255 -0.76391 1.44538 1.65637 -2.87818 -0.66889 -0.45525 1.29338 -2.78051 -1.79707 0.19672 0.27123 2.26503 2.24002 -2.04937 1.77024 -0.19044 -0.23838 -2.19906 -2.15764 2.16487 2.06602 0.14244 -2.27284 2.08676 -1.93840 2.11916 -0.01262 -2.23825 -1.60078 0.31335 2.75503 -1.61402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000072 0.001396 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.921154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4251 1.4027 1.4171 1.473 1.6046 1.5931 0.9665 1.0121 1.0139 0.9668 0.9679 0.9668 1.0014 1.0316 1.0029 1.0316 1.6557 1.5186 1.5205 0.9678 0.974 0.9728 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9676 107.8651 110.7092 110.2833 110.9798 107.9845 117.8402 114.6352 112.2888 86.9942 112.5389 110.0636 106.1104 104.8023 110.0041 106.0609 104.9413 108.3669 114.7249 106.2786 115.6193 112.152 105.6437 100.43 112.1278 105.6931 99.1239 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 9 7 1 1 22 9 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.4626 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 173.8478 170.1039 169.3698 170.2228 172.0854 173.7092 179.9209 178.152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -143.9992 -43.8069 82.7673 94.8613 -164.9464 -38.3722 -26.1245 74.0678 -159.358 -102.9637 11.277 15.5408 129.7815 128.3549 -117.4045 101.4305 -10.9003 -13.6484 -125.9792 -123.6142 124.055 118.3892 8.1772 -130.2099 119.578 -111.0764 121.412 -0.7404 -128.2521 -91.7022 17.9696 157.8701 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0217825023 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:-.1314,-1.536,-.2007;.8986,-2.456,-.4178;-1.3575,-2.1472,-.4475;-.0743,-1.0638,1.1064;.0378,-.3443,-1.0854;-1.0987,.7838,-.8499;1.2925,.4037,-.8199;4.2567,-1.1898,-.345;-.7759,3.6717,1.1266;-3.5241,-.3973,.8863;2.185,.8779,-.5888;1.9945,1.5348,.0988;-1.7924,1.4702,-.6079;-1.2977,2.3047,-.2595;2.8272,.1461,-.1799;-2.352,1.0657,.1542;-.5485,3.5102,.2033;-.8799,4.2827,-.2697;3.6408,-.9052,.3424;3.051,-1.6594,.4707;-3.1257,.3958,1.2643;-2.4638,.0586,1.8802;.0174,-.5719,-2.0247; 0.000000 1.397977 0.000000 1.392058 2.277338 0.000000 1.390923 2.282049 2.287937 0.000000 1.493818 2.376080 2.367330 2.309627 0.000000 2.595911 3.830421 2.969812 2.879296 1.618575 0.000000 2.484573 2.914489 3.697028 2.780711 1.484657 2.421401 0.000000 4.404115 3.589618 5.696201 4.569532 4.366058 5.729822 3.398747 0.000000 5.412746 6.537426 6.056085 4.787317 4.656613 3.514414 4.329835 7.150377 0.000000 3.740150 5.049674 3.087941 3.520446 4.071538 3.208064 5.172202 7.917405 4.915964 0.000000 3.367951 3.577475 4.660525 3.427618 2.520120 3.295466 1.036791 2.937085 4.417665 6.032886 0.000000 3.746857 4.170610 5.009142 3.471068 2.960097 3.321448 1.617500 3.569060 3.646655 5.899794 0.969884 0.000000 3.458632 4.763658 3.647012 3.508850 2.621084 1.005430 3.270887 6.613353 2.981356 2.952780 4.021325 3.852781 0.000000 4.014379 5.245311 4.456339 3.835325 3.079509 1.643635 3.261473 6.562847 2.015476 3.683792 3.778096 3.399956 1.030808 0.000000 3.403426 3.247575 4.779414 3.396729 2.973450 4.033449 1.682678 1.963482 5.207705 6.463076 1.055957 1.643088 4.824657 4.656325 0.000000 3.438887 4.826564 3.416691 3.260259 3.039084 1.630499 3.830068 7.000849 3.197049 2.012409 4.601322 4.372095 1.028463 1.678700 5.270862 0.000000 5.079485 6.170466 5.751866 4.686380 4.106298 2.974068 3.753200 6.743944 0.964562 4.958667 3.876707 3.221781 2.523219 1.492800 4.781186 3.038183 0.000000 5.867032 6.970953 6.450040 5.579239 4.787129 3.553387 4.479802 7.505917 1.527691 5.498132 4.592236 3.993595 2.976034 2.021575 5.555402 3.563114 0.964526 0.000000 3.862916 3.240698 5.210498 3.796183 3.915984 5.170828 2.928958 0.965876 6.408673 7.203419 2.483085 2.953555 6.005429 5.920730 1.428284 6.311386 6.088147 6.908397 0.000000 3.254732 2.460996 4.529400 3.244409 3.637328 4.993305 3.002364 1.529662 6.595164 6.707964 2.882698 3.384877 5.866494 5.929460 1.932142 6.059555 6.304933 7.162973 0.965986 0.000000 3.852802 5.211251 3.538882 3.386188 4.009592 2.954535 4.885104 7.720383 4.033875 0.964648 5.645376 5.373275 2.537224 3.050848 6.130720 1.509854 4.179357 4.743898 6.951829 6.557787 0.000000 3.509028 4.786429 3.392296 2.751068 3.900709 3.137374 4.638910 7.188613 4.058537 1.523089 5.327206 5.022878 2.938432 3.314115 5.678680 2.001432 4.288816 4.997376 6.368695 5.945673 0.964915 0.000000 2.068520 2.628410 2.619092 3.170873 0.966708 2.112769 2.007311 4.601682 5.344993 4.587642 2.977007 3.585623 3.074543 3.622263 3.437175 3.611589 4.684839 5.239477 4.340936 4.075861 4.651164 4.669324 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:.7345,-1.2536,-.1677;2.1186,-1.4246,-.2644;.0954,-2.4338,-.5369;.393,-.8985,1.1331;.285,-.1287,-1.0418;-1.3055,.1536,-.9402;.8688,1.1796,-.6523;4.1553,1.5019,.1515;-2.8524,2.6193,1.0292;-2.7939,-2.272,.5407;1.3128,2.0603,-.3326;.7219,2.4609,.3239;-2.2843,.3191,-.7805;-2.3809,1.2683,-.3902;2.2139,1.7951,.1498;-2.5872,-.3682,-.0779;-2.4883,2.6608,.1369;-3.1512,3.1373,-.3766;3.425,1.3562,.7666;3.3536,.3956,.8394;-2.949,-1.4127,.9506;-2.2734,-1.3515,1.6368;.4844,-.28,-1.9755; 0.9019821 0.6255698 0.4289510 -24.64209 -24.64162 -24.64102 -19.19438 -19.17916 -19.16354 -19.15834 -19.15631 -19.14371 -6.85443 -1.20304 -1.15749 -1.15562 -1.09800 -1.08685 -1.05136 -1.04830 -1.04164 -1.02295 -0.59162 -0.58756 -0.58292 -0.58021 -0.57769 -0.56240 -0.55802 -0.55530 -0.53285 -0.50564 -0.50128 -0.46005 -0.44730 -0.43226 -0.42615 -0.41776 -0.41650 -0.41265 -0.40494 -0.39091 -0.38692 -0.36996 -0.36874 -0.35926 -0.35704 -0.35038 -0.34174 -0.01232 0.01051 0.01918 0.02628 0.04933 0.06546 0.07462 0.09398 0.10083 0.11049 0.11953 0.12113 0.13145 0.13779 0.14281 0.14732 0.15273 0.15572 0.16752 0.17431 0.18313 0.18704 0.19036 0.20029 0.20692 0.21805 0.22070 0.23054 0.23443 0.23733 0.24670 0.26022 0.26343 0.26749 0.27537 0.27994 0.28667 0.29179 0.29195 0.30178 0.30794 0.31227 0.32083 0.33067 0.34394 0.34873 0.35433 0.36052 0.36886 0.38604 0.39711 0.41095 0.42886 0.45069 0.47674 0.48305 0.49017 0.49858 0.51086 0.51232 0.52491 0.52928 0.53821 0.54269 0.54760 0.56065 0.57174 0.60285 0.62070 0.63890 0.66165 0.67593 0.68293 0.75557 0.89194 0.91097 0.91506 0.92242 0.93830 0.94876 0.96811 0.98038 0.98440 0.99641 1.01093 1.01286 1.01848 1.02836 1.05109 1.06410 1.09373 1.09970 1.14582 1.14852 1.18143 1.20344 1.20874 1.24794 1.25959 1.27349 1.27988 1.29454 1.30535 1.33212 1.34044 1.34706 1.36127 1.37855 1.38356 1.39118 1.39678 1.42513 1.43565 1.44607 1.45978 1.47098 1.47945 1.49730 1.51724 1.52698 1.55710 1.57897 1.58440 1.60450 1.62549 1.63700 1.64891 1.65510 1.67977 1.69417 1.70342 1.76591 1.79985 1.81606 1.88359 1.91054 1.93259 1.95338 1.96360 1.96882 1.98664 1.99838 2.01584 2.02925 2.03471 2.06419 2.10645 2.12689 2.19358 2.23167 2.25955 2.29525 2.32879 2.35933 2.37573 2.42690 2.53530 2.55910 2.57369 2.59112 2.60418 2.62160 2.64326 2.65515 2.76610 2.78194 2.80298 2.82397 2.83774 2.86801 3.09487 3.11239 3.12324 3.12838 3.14540 3.17115 3.18040 3.18741 3.20785 3.26063 3.27278 3.28471 3.28935 3.29222 3.29681 3.30303 3.45017 3.49171 3.49417 3.64050 3.67377 3.69815 3.77896 3.80008 3.80439 3.80564 3.83144 3.83638 3.84075 3.85198 3.86509 3.87278 3.88430 3.88920 3.89984 3.91290 3.92203 3.97771 3.97818 4.10979 4.25875 4.27674 4.39219 4.65092 4.65900 4.94417 4.95802 4.97748 5.03919 5.13258 5.16103 5.28962 5.34144 5.35391 5.38516 5.53424 5.57868 5.58200 5.58685 5.67039 5.73062 5.78735 5.80367 6.31122 6.32003 6.33300 6.39475 6.41257 6.44614 6.45286 6.58932 6.59328 14.57435 49.84236 49.85247 49.87791 49.88596 49.90507 49.97768 66.82723 66.84080 66.85426 1-A. -4.2481 10.8708 -0.5073 11.6824 -17.9769 -44.4263 -53.8944 -1.5924 -6.3319 -0.3103 20.7890 -5.6604 -15.1286 -1.5924 -6.3319 -0.3103 30.7522 62.5417 -7.8287 -66.6863 83.9850 -0.9148 -9.8915 1.9258 15.5327 -7.6844 -1013.2062 -868.5209 -204.2932 -86.9543 -23.0574 -80.3167 -9.3249 -38.4558 3.0184 -184.2998 -308.2777 -192.8222 -15.4582 -13.2665 -31.6204 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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; 0.000000 1.425141 0.000000 1.402714 2.301773 0.000000 1.417139 2.297489 2.313895 0.000000 1.472990 2.384407 2.369990 2.338164 0.000000 2.636657 3.779326 3.386260 2.733284 1.604583 0.000000 2.581458 2.839495 3.800145 3.077465 1.593085 2.201027 0.000000 4.348566 3.333470 5.569227 4.582962 4.492007 5.454229 3.483269 0.000000 5.088725 5.604719 6.311786 4.439737 4.477101 3.598751 3.592224 5.229127 0.000000 4.194811 5.513281 4.244641 3.381667 4.322004 3.384241 5.275033 7.724643 5.141300 0.000000 3.443936 3.458798 4.738498 3.737094 2.600458 2.957132 1.013912 3.065452 3.210139 5.943631 0.000000 3.861565 4.111602 5.163308 3.838307 2.993243 2.807715 1.610712 3.702520 2.242145 5.589446 1.001433 0.000000 3.513375 4.674242 4.220617 3.288361 2.608951 1.012092 2.939186 6.102768 3.198769 3.065921 3.482761 3.043920 0.000000 3.903121 4.857889 4.847981 3.560149 2.985105 1.609872 2.767882 5.707201 2.240202 3.712924 3.022250 2.353370 1.002867 0.000000 3.407903 3.071430 4.769082 3.605395 2.993558 3.599865 1.620679 2.085146 3.527469 6.250526 1.031574 1.665473 4.165328 3.710034 0.000000 3.506535 4.759125 4.089178 2.947046 3.012527 1.620807 3.566566 6.424906 3.450328 2.086658 4.135282 3.683365 1.031639 1.649856 4.640680 0.000000 4.759944 5.333993 5.952438 4.356350 3.908114 2.994289 2.978750 5.144459 0.967855 5.096058 2.648534 1.661133 2.649235 1.655678 3.221295 3.169102 0.000000 5.613384 6.177198 6.773017 5.293935 4.625399 3.648075 3.625913 5.776731 1.548672 5.792399 3.198958 2.250746 3.211388 2.250208 3.865994 3.832992 0.967751 0.000000 3.633992 2.815551 4.933050 3.703031 3.814125 4.659490 2.868079 0.966769 4.465401 6.788537 2.539260 3.066258 5.268348 4.884667 1.518568 5.522510 4.417167 5.141750 0.000000 2.896020 1.898244 4.102331 3.127516 3.344639 4.414678 2.794270 1.546316 4.904697 6.401468 2.814689 3.440978 5.138790 4.938259 1.946842 5.319865 4.795151 5.592283 0.973976 0.000000 3.780333 5.017632 4.143051 2.810091 3.865382 2.886889 4.598978 6.931773 4.235991 0.966829 5.174950 4.764307 2.542473 3.007606 5.441388 1.520499 4.253643 5.004714 5.981379 5.677759 0.000000 3.003537 4.180046 3.387347 1.926709 3.389423 2.811357 4.212099 6.271586 4.379023 1.545943 4.839817 4.582278 2.801032 3.249560 4.967311 1.930646 4.395282 5.248964 5.331523 4.929222 0.972818 0.000000 2.045448 2.787267 2.482460 3.171453 0.966542 2.167451 2.128053 4.981579 5.266673 4.895392 3.111985 3.623678 3.154102 3.629623 3.588064 3.659371 4.596271 5.200737 4.437168 3.929487 4.576023 4.148992 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:1.247,-.9588,-.191;2.3874,-.1472,.077;1.6776,-2.2225,-.6212;.5045,-1.0755,1.0104;.3819,-.3245,-1.2004;-1.2055,-.497,-1.0419;.1489,1.2371,-.9886;2.4242,3.0844,.8939;-2.6896,2.0075,1.0737;-2.196,-3.1061,.8724;-.0301,2.1966,-.714;-.9569,2.2089,-.3349;-2.1874,-.5362,-.7996;-2.4171,.3655,-.4257;.658,2.3906,.0297;-2.2457,-1.2288,-.0372;-2.5279,1.9236,.1232;-3.1917,2.4753,-.3146;1.7577,2.4084,1.0768;2.1908,1.5558,.8921;-2.075,-2.1832,1.134;-1.1198,-2.0751,1.2832;.6849,-.4952,-2.1023; 0.8363692 0.7723339 0.4962952 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -1.67131967e+00 4.27691180e+00 -1.99581222e-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 0.001397531 0.007162365 -0.005860668 0.008679434 -0.005843115 -0.002010680 -0.009756864 -0.004205894 -0.002165398 -0.000116300 0.004011478 0.010721993 -0.000371820 0.000243968 -0.001317527 0.001242386 -0.001224581 0.000377886 -0.001025912 -0.000492615 0.000245640 0.002468320 -0.000123845 -0.001184191 0.000026652 0.000523453 0.003403788 -0.002501988 -0.002607795 -0.001423610 0.000976603 0.000569306 0.000261703 0.000080264 0.001536500 0.000367335 -0.000824283 0.000639545 -0.000520102 -0.001333756 -0.001888648 -0.001085313 -0.001393795 0.001582065 -0.001036119 0.001558743 0.000467154 -0.001536751 0.001995678 -0.000033170 0.000132605 -0.000293508 0.002574420 -0.002097224 0.001630512 0.000098234 0.000774315 -0.003243906 -0.002674441 0.000996777 -0.001460421 0.001753265 0.000545497 0.002520196 -0.000667791 0.002710587 -0.000253767 -0.001399859 -0.000300542 0.010721993 0.002878621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.027066217412 -784.027072343247 -0.000006125834 -784.027072374919 -0.000000031672 -784.027072394197 -0.000000019279 -784.027072395117 -0.000000000920 -784.027072395140 -0.000000000023 -784.027072395 6 7.814128885103e+02 -3.241159328250e+03 9.772123905006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44104S Thu Jun 29 02:15:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.917685 -0.427133 -0.426919 -0.420560 -0.835922 0.497042 0.545149 0.340309 0.335483 0.315590 -0.630402 0.368923 -0.750804 0.561106 0.570225 0.536167 -0.633936 0.344963 -0.618103 0.345918 -0.581249 0.317471 0.328996 1.00000 -24.65163 -24.64909 -24.64565 -19.19358 -19.19228 -19.16851 -19.15198 -19.15105 -19.14580 -6.86525 -1.20465 -1.16190 -1.15895 -1.10085 -1.09448 -1.05256 -1.03882 -1.03760 -1.02605 -0.59696 -0.59041 -0.58838 -0.58583 -0.57676 -0.56675 -0.55753 -0.55609 -0.53179 -0.50857 -0.50409 -0.46784 -0.44173 -0.43890 -0.42663 -0.42276 -0.41917 -0.41363 -0.40778 -0.39403 -0.39332 -0.37598 -0.37376 -0.36696 -0.35022 -0.34955 -0.34425 -0.00905 0.01855 0.01920 0.02750 0.04977 0.07782 0.08179 0.09468 0.09885 0.11350 0.12423 0.12790 0.13390 0.13774 0.14630 0.15070 0.16013 0.17106 0.17146 0.18016 0.18368 0.19374 0.19905 0.20896 0.21017 0.22312 0.22639 0.23444 0.23805 0.24630 0.25099 0.25686 0.26487 0.26733 0.27040 0.27205 0.27979 0.28169 0.28848 0.30160 0.31043 0.31635 0.32970 0.34053 0.35020 0.35404 0.36939 0.37256 0.38321 0.41174 0.41812 0.42932 0.43563 0.46189 0.46692 0.47973 0.48875 0.50250 0.50927 0.51306 0.51873 0.53205 0.53722 0.55445 0.56013 0.57009 0.58354 0.59721 0.61691 0.64384 0.65725 0.66265 0.68429 0.77951 0.91638 0.92548 0.93120 0.94251 0.95120 0.96042 0.96907 0.97395 0.98454 0.98482 1.01718 1.03204 1.04682 1.05991 1.07293 1.07352 1.11245 1.12705 1.15320 1.16095 1.18442 1.21491 1.23254 1.24898 1.25385 1.27094 1.28346 1.29969 1.31693 1.32413 1.34265 1.35689 1.36762 1.37838 1.38344 1.39251 1.39962 1.41828 1.42423 1.44098 1.45038 1.45173 1.46446 1.48459 1.48913 1.51708 1.52214 1.53523 1.57039 1.57731 1.60885 1.62353 1.65296 1.65735 1.68424 1.71116 1.74981 1.79869 1.80497 1.81643 1.86868 1.91895 1.93646 1.96652 1.99216 1.99909 2.02381 2.04059 2.05964 2.08163 2.11007 2.13220 2.15586 2.17661 2.20916 2.25117 2.26789 2.28450 2.31001 2.38433 2.39290 2.40922 2.55052 2.58034 2.60761 2.61790 2.63325 2.66418 2.68885 2.74115 2.76251 2.78377 2.80352 2.81213 2.83955 2.88217 3.08926 3.09216 3.10490 3.11382 3.12131 3.15079 3.16132 3.17368 3.17908 3.27011 3.27462 3.27782 3.28088 3.29180 3.31303 3.33071 3.46676 3.47537 3.50657 3.66597 3.67871 3.68967 3.77791 3.79902 3.80154 3.81118 3.82258 3.83330 3.84016 3.84426 3.86595 3.87021 3.87834 3.89187 3.89863 3.90730 3.92916 3.95272 3.96785 4.08985 4.22360 4.23936 4.36249 4.64246 4.65565 4.95372 4.96712 4.98184 5.04430 5.13745 5.14429 5.32520 5.34798 5.35909 5.40617 5.54954 5.58255 5.59802 5.61036 5.64177 5.68741 5.71819 5.73159 6.30702 6.32967 6.33938 6.39766 6.40612 6.44111 6.49124 6.60408 6.62450 14.54220 49.84232 49.84579 49.87397 49.88195 49.90152 49.97276 66.82197 66.84157 66.84342 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 1.067401 -0.483674 -0.424156 -0.488543 -0.894761 0.498809 0.511972 0.344322 0.338135 0.337660 -0.697216 0.530955 -0.659936 0.516950 0.535489 0.522346 -0.670238 0.362344 -0.663360 0.348671 -0.646313 0.343025 0.370117 1.00000 -4.10703121e+00 3.46799555e+00 -9.47734211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4390 8.8148 -2.4089 13.8736 -35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095 5.5898 9.9976 -15.5874 3.7463 -1.4257 0.7095 -68.7411 38.3070 -20.9642 -50.2089 81.2797 9.0066 0.8010 0.5604 18.9291 -0.6020 -909.4925 -762.2507 -277.4759 -58.7712 19.3145 115.1998 -17.0319 -20.2031 10.1628 -129.9665 -237.5024 -236.5865 19.7623 9.5159 -32.9379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0270724 7.598E-9 7.806E-5 8.7296236,2.334131,-11.0637546,0.6573299,-2.3333062,2.159556 C01 [X(B1F3H13O6)] 0.5726422 5.3934512 -0.612914 -0.000108146 -0.000049498 -0.000009754 0.000074263 0.000066345 -0.000091482 -0.000009476 0.000011359 -0.000055600 -0.000113646 0.000049169 0.000016194 0.000027616 -0.000103749 -0.000058220 0.000023594 0.000109473 0.000108663 0.000054891 -0.000114106 0.000011974 0.000003267 0.000075228 0.000027063 -0.000005830 -0.000007363 0.000014960 -0.000004499 0.000019937 0.000033399 -0.000142986 0.000213414 -0.000060043 0.000067163 -0.000144028 0.000036132 -0.000014857 0.000002756 -0.000154830 0.000107164 0.000124011 0.000142708 0.000026322 -0.000060286 0.000011692 0.000063217 0.000048903 0.000083739 -0.000088941 -0.000080215 -0.000025270 0.000029581 0.000000245 0.000055616 0.000173649 -0.000090493 -0.000080341 -0.000187040 -0.000015109 -0.000039076 -0.000039262 -0.000028173 0.000035595 0.000091099 -0.000070058 -0.000004680 -0.000027144 0.000042238 0.000001563 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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF112 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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; Optimization basicity/ CONF112 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/CONF112/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4251 1.4027 1.4171 1.473 1.6046 1.5931 0.9665 1.0121 1.0139 0.9668 0.9679 0.9668 1.0014 1.0316 1.0029 1.0316 1.6557 1.5186 1.5205 0.9678 0.974 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9676 107.8651 110.7092 110.2833 110.9798 107.9845 117.8402 114.6352 112.2888 86.9942 112.5389 110.0636 106.1104 104.8023 110.0041 106.0609 104.9413 108.3669 114.7249 106.2786 115.6193 112.152 105.6437 100.43 112.1278 105.6931 99.1239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 9 7 1 1 22 9 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8478 170.1039 169.3698 170.2228 172.0854 173.7092 179.9209 178.152 177.2119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -143.9992 -43.8069 82.7673 94.8613 -164.9464 -38.3722 -26.1245 74.0678 -159.358 -102.9637 11.277 15.5408 129.7815 128.3549 -117.4045 101.4305 -10.9003 -13.6484 -125.9792 -123.6142 124.055 118.3892 8.1772 -130.2099 119.578 -111.0764 121.412 -0.7404 -128.2521 -91.7022 17.9696 157.8701 -92.4582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00159 0.00341 0.00372 0.00397 0.00639 0.00839 0.00993 0.01102 0.01302 0.01354 0.01510 0.01944 0.02085 0.02145 0.02244 0.02320 0.02421 0.02542 0.02726 0.02876 0.02955 0.03523 0.03652 0.03930 0.04468 0.04551 0.04743 0.05060 0.05662 0.05812 0.06936 0.07246 0.07761 0.08415 0.08811 0.08977 0.09867 0.13332 0.15307 0.18301 0.18464 0.23426 0.24604 0.26800 0.30252 0.31887 0.34941 0.35242 0.35634 0.38168 0.38862 0.42204 0.47593 0.49010 0.51814 0.52025 0.52056 0.52138 0.52217 0.56328 0.58313 1.44722 Angle between quadratic step and forces= 80.43 degrees. 1 2 3 0.04065593 0.00121370 0.00000088 0.00104768 0.00002988 0.00002987 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.69313 2.65075 2.67801 2.78355 3.03222 3.01049 1.82650 1.91258 1.91602 1.82693 1.82898 1.82704 1.89243 1.94939 1.89514 1.94952 3.12878 2.86968 2.87333 1.82879 1.84055 1.83836 1.90184 1.88260 1.93224 1.92481 1.93696 1.88469 2.05670 2.00076 1.95981 1.51833 1.96417 1.92097 1.85198 1.82915 1.91993 1.85111 1.83157 1.89136 2.00233 1.85491 2.01794 1.95742 1.84383 1.75283 1.95700 1.84469 1.73004 3.06240 3.03422 2.96887 2.95606 2.97095 3.00346 3.03180 3.14021 3.10934 3.09293 -2.51326 -0.76457 1.44456 1.65564 -2.87886 -0.66972 -0.45596 1.29273 -2.78132 -1.79706 0.19682 0.27124 2.26511 2.24021 -2.04909 1.77030 -0.19025 -0.23821 -2.19875 -2.15747 2.16517 2.06628 0.14272 -2.27259 2.08703 -1.93865 2.11904 -0.01292 -2.23842 -1.60050 0.31363 2.75535 -1.61370 0.00005 0.00000 0.00008 -0.00007 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00000 -0.00012 0.00004 0.00004 0.00003 -0.00015 -0.00002 0.00004 -0.00000 0.00009 0.00010 0.00009 0.00013 -0.00018 0.00002 0.00002 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00003 -0.00004 0.00015 -0.00019 -0.00002 -0.00002 -0.00000 0.00003 0.00002 0.00013 -0.00014 0.00003 0.00004 -0.00003 -0.00021 -0.00012 0.00006 -0.00006 -0.00022 0.00012 0.00004 -0.00010 0.00007 -0.00003 0.00006 0.00001 0.00002 0.00007 0.00001 0.00002 0.00008 0.00002 0.00003 0.00009 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00008 0.00004 0.00008 0.00000 0.00004 0.00006 -0.00003 0.00002 -0.00007 0.00004 0.00006 -0.00008 -0.00006 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00124 -0.00002 0.00102 -0.00054 0.00728 -0.00003 -0.00009 -0.00120 0.00011 -0.00016 -0.00002 -0.00006 -0.00035 0.00038 0.00106 0.00008 -0.01205 -0.00264 0.00097 0.00001 0.00023 0.00055 -0.00058 -0.00209 -0.00074 0.00069 -0.00149 0.00423 0.01095 0.01346 -0.00234 -0.00651 -0.00615 -0.01087 0.00167 0.00020 -0.00241 0.00185 0.00266 0.00312 -0.00100 0.00039 0.00407 0.00153 0.00193 -0.00611 0.00255 0.00049 -0.00465 0.00986 0.00360 0.00121 -0.00374 -0.00064 0.00566 0.01594 -0.00414 0.00797 0.00583 0.06628 0.07254 0.06683 0.06852 0.07478 0.06907 0.06587 0.07213 0.06642 -0.02213 -0.02115 -0.01100 -0.01003 -0.02307 -0.02210 0.02348 0.01627 0.00911 0.00190 0.02476 0.01755 -0.00676 -0.00640 -0.00709 -0.00673 0.00095 -0.00237 0.00715 0.00383 -0.04473 -0.04571 -0.04973 -0.05071 0.00124 -0.00002 0.00102 -0.00054 0.00728 -0.00003 -0.00009 -0.00120 0.00011 -0.00016 -0.00002 -0.00006 -0.00035 0.00038 0.00106 0.00008 -0.01205 -0.00264 0.00097 0.00001 0.00023 0.00055 -0.00058 -0.00209 -0.00074 0.00069 -0.00150 0.00423 0.01093 0.01347 -0.00224 -0.00665 -0.00625 -0.01090 0.00168 0.00019 -0.00243 0.00183 0.00264 0.00309 -0.00100 0.00039 0.00407 0.00154 0.00195 -0.00610 0.00255 0.00050 -0.00465 0.00986 0.00356 0.00121 -0.00373 -0.00064 0.00565 0.01596 -0.00414 0.00798 0.00583 0.06626 0.07254 0.06685 0.06850 0.07478 0.06909 0.06584 0.07213 0.06644 -0.02218 -0.02119 -0.01106 -0.01008 -0.02298 -0.02199 0.02349 0.01626 0.00914 0.00191 0.02475 0.01752 -0.00677 -0.00639 -0.00711 -0.00673 0.00095 -0.00237 0.00715 0.00383 -0.04472 -0.04570 -0.04973 -0.05072 2.69436 2.65073 2.67902 2.78301 3.03950 3.01046 1.82641 1.91138 1.91612 1.82677 1.82896 1.82698 1.89208 1.94977 1.89620 1.94959 3.11673 2.86704 2.87429 1.82879 1.84078 1.83891 1.90126 1.88051 1.93150 1.92549 1.93547 1.88891 2.06763 2.01423 1.95757 1.51169 1.95792 1.91007 1.85366 1.82934 1.91751 1.85294 1.83421 1.89445 2.00132 1.85530 2.02201 1.95896 1.84578 1.74673 1.95955 1.84519 1.72539 3.07226 3.03777 2.97008 2.95233 2.97030 3.00911 3.04776 3.13607 3.11731 3.09876 -2.44700 -0.69203 1.51141 1.72414 -2.80407 -0.60063 -0.39012 1.36486 -2.71489 -1.81923 0.17563 0.26017 2.25504 2.21724 -2.07109 1.79379 -0.17398 -0.22907 -2.19684 -2.13272 2.18269 2.05951 0.13633 -2.27970 2.08030 -1.93770 2.11667 -0.00577 -2.23459 -1.64522 0.26793 2.70562 -1.66442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000072 0.165869 0.040741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375954e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 698.5193733444 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) -0.0236572847 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425141 0.000000 1.402714 2.301773 0.000000 1.417139 2.297489 2.313895 0.000000 1.472990 2.384407 2.369990 2.338164 0.000000 2.636657 3.779326 3.386260 2.733284 1.604583 0.000000 2.581458 2.839495 3.800145 3.077465 1.593085 2.201027 0.000000 4.348566 3.333470 5.569227 4.582962 4.492007 5.454229 3.483269 0.000000 5.088725 5.604719 6.311786 4.439737 4.477101 3.598751 3.592224 5.229127 0.000000 4.194811 5.513281 4.244641 3.381667 4.322004 3.384241 5.275033 7.724643 5.141300 0.000000 3.443936 3.458798 4.738498 3.737094 2.600458 2.957132 1.013912 3.065452 3.210139 5.943631 0.000000 3.861565 4.111602 5.163308 3.838307 2.993243 2.807715 1.610712 3.702520 2.242145 5.589446 1.001433 0.000000 3.513375 4.674242 4.220617 3.288361 2.608951 1.012092 2.939186 6.102768 3.198769 3.065921 3.482761 3.043920 0.000000 3.903121 4.857889 4.847981 3.560149 2.985105 1.609872 2.767882 5.707201 2.240202 3.712924 3.022250 2.353370 1.002867 0.000000 3.407903 3.071430 4.769082 3.605395 2.993558 3.599865 1.620679 2.085146 3.527469 6.250526 1.031574 1.665473 4.165328 3.710034 0.000000 3.506535 4.759125 4.089178 2.947046 3.012527 1.620807 3.566566 6.424906 3.450328 2.086658 4.135282 3.683365 1.031639 1.649856 4.640680 0.000000 4.759944 5.333993 5.952438 4.356350 3.908114 2.994289 2.978750 5.144459 0.967855 5.096058 2.648534 1.661133 2.649235 1.655678 3.221295 3.169102 0.000000 5.613384 6.177198 6.773017 5.293935 4.625399 3.648075 3.625913 5.776731 1.548672 5.792399 3.198958 2.250746 3.211388 2.250208 3.865994 3.832992 0.967751 0.000000 3.633992 2.815551 4.933050 3.703031 3.814125 4.659490 2.868079 0.966769 4.465401 6.788537 2.539260 3.066258 5.268348 4.884667 1.518568 5.522510 4.417167 5.141750 0.000000 2.896020 1.898244 4.102331 3.127516 3.344639 4.414678 2.794270 1.546316 4.904697 6.401468 2.814689 3.440978 5.138790 4.938259 1.946842 5.319865 4.795151 5.592283 0.973976 0.000000 3.780333 5.017632 4.143051 2.810091 3.865382 2.886889 4.598978 6.931773 4.235991 0.966829 5.174950 4.764307 2.542473 3.007606 5.441388 1.520499 4.253643 5.004714 5.981379 5.677759 0.000000 3.003537 4.180046 3.387347 1.926709 3.389423 2.811357 4.212099 6.271586 4.379023 1.545943 4.839817 4.582278 2.801032 3.249560 4.967311 1.930646 4.395282 5.248964 5.331523 4.929222 0.972818 0.000000 2.045448 2.787267 2.482460 3.171453 0.966542 2.167451 2.128053 4.981579 5.266673 4.895392 3.111985 3.623678 3.154102 3.629623 3.588064 3.659371 4.596271 5.200737 4.437168 3.929487 4.576023 4.148992 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:1.247,-.9588,-.191;2.3874,-.1472,.077;1.6776,-2.2225,-.6212;.5045,-1.0755,1.0104;.3819,-.3245,-1.2004;-1.2055,-.497,-1.0419;.1489,1.2371,-.9886;2.4242,3.0844,.8939;-2.6896,2.0075,1.0737;-2.196,-3.1061,.8724;-.0301,2.1966,-.714;-.9569,2.2089,-.3349;-2.1874,-.5362,-.7996;-2.4171,.3655,-.4257;.658,2.3906,.0297;-2.2457,-1.2288,-.0372;-2.5279,1.9236,.1232;-3.1917,2.4753,-.3146;1.7577,2.4084,1.0768;2.1908,1.5558,.8921;-2.075,-2.1832,1.134;-1.1198,-2.0751,1.2832;.6849,-.4952,-2.1023; 0.8363692 0.7723339 0.4962952 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= 1.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.027072395160 -784.027072395 1 7.814128908895e+02 -3.241159375540e+03 9.772124354116e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.88D+01 9.82D-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= 1.28D+00 1.79D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 3.67D-02 2.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.87D-05 8.10D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.37D-07 3.22D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.44D-10 9.94D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.08D-13 2.65D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.989 0.069 81.639 -0.065 0.551 74.954 76.691 -0.159 77.502 -0.429 0.985 72.088 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4221.500S Thu Jun 29 02:26:24 2023 -24.65163 -24.64909 -24.64565 -19.19358 -19.19228 -19.16851 -19.15198 -19.15105 -19.14580 -6.86525 -1.20465 -1.16190 -1.15895 -1.10085 -1.09448 -1.05256 -1.03882 -1.03760 -1.02605 -0.59696 -0.59041 -0.58838 -0.58583 -0.57676 -0.56675 -0.55753 -0.55609 -0.53179 -0.50857 -0.50409 -0.46784 -0.44173 -0.43890 -0.42663 -0.42276 -0.41917 -0.41363 -0.40778 -0.39403 -0.39332 -0.37598 -0.37376 -0.36696 -0.35022 -0.34955 -0.34425 -0.00905 0.01855 0.01920 0.02750 0.04977 0.07782 0.08179 0.09468 0.09885 0.11350 0.12423 0.12790 0.13390 0.13774 0.14630 0.15070 0.16013 0.17106 0.17146 0.18016 0.18368 0.19374 0.19905 0.20896 0.21017 0.22312 0.22639 0.23444 0.23805 0.24630 0.25099 0.25686 0.26487 0.26733 0.27040 0.27205 0.27979 0.28169 0.28848 0.30160 0.31043 0.31635 0.32970 0.34053 0.35020 0.35404 0.36939 0.37256 0.38321 0.41174 0.41812 0.42932 0.43563 0.46189 0.46692 0.47973 0.48875 0.50250 0.50927 0.51306 0.51873 0.53205 0.53722 0.55445 0.56013 0.57009 0.58354 0.59721 0.61691 0.64384 0.65725 0.66265 0.68429 0.77951 0.91638 0.92548 0.93120 0.94251 0.95120 0.96042 0.96907 0.97395 0.98454 0.98482 1.01719 1.03204 1.04682 1.05991 1.07293 1.07352 1.11245 1.12705 1.15320 1.16095 1.18442 1.21491 1.23254 1.24898 1.25385 1.27094 1.28346 1.29969 1.31693 1.32413 1.34265 1.35689 1.36762 1.37838 1.38344 1.39251 1.39962 1.41828 1.42423 1.44098 1.45038 1.45173 1.46446 1.48459 1.48913 1.51708 1.52214 1.53523 1.57039 1.57731 1.60885 1.62353 1.65296 1.65735 1.68424 1.71116 1.74981 1.79869 1.80497 1.81643 1.86868 1.91895 1.93646 1.96652 1.99216 1.99909 2.02381 2.04059 2.05964 2.08163 2.11007 2.13220 2.15586 2.17661 2.20916 2.25117 2.26789 2.28450 2.31001 2.38433 2.39290 2.40922 2.55052 2.58034 2.60761 2.61790 2.63325 2.66418 2.68885 2.74115 2.76251 2.78377 2.80352 2.81213 2.83955 2.88217 3.08926 3.09216 3.10490 3.11382 3.12131 3.15079 3.16132 3.17368 3.17908 3.27011 3.27462 3.27782 3.28088 3.29180 3.31303 3.33071 3.46676 3.47537 3.50657 3.66597 3.67871 3.68967 3.77791 3.79902 3.80154 3.81118 3.82258 3.83330 3.84016 3.84426 3.86595 3.87021 3.87834 3.89187 3.89863 3.90730 3.92916 3.95272 3.96785 4.08985 4.22360 4.23936 4.36249 4.64246 4.65565 4.95372 4.96712 4.98184 5.04430 5.13744 5.14429 5.32520 5.34798 5.35909 5.40617 5.54954 5.58255 5.59802 5.61036 5.64177 5.68741 5.71819 5.73159 6.30702 6.32967 6.33938 6.39766 6.40612 6.44111 6.49124 6.60408 6.62450 14.54220 49.84232 49.84579 49.87397 49.88195 49.90152 49.97276 66.82197 66.84157 66.84342 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 1.067402 -0.483674 -0.424156 -0.488543 -0.894761 0.498809 0.511972 0.344322 0.338135 0.337660 -0.697217 0.530956 -0.659937 0.516950 0.535489 0.522347 -0.670237 0.362344 -0.663360 0.348671 -0.646313 0.343025 0.370117 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 1.067402 -0.483674 -0.424156 -0.488543 -0.524645 0.881200 0.878169 0.030241 0.029633 0.034372 1.00000 -4.10703104e+00 3.46799546e+00 -9.47733641e-01 8.09888548e+01 6.89239199e-02 8.16394317e+01 -6.54070432e-02 5.50958299e-01 7.49539795e+01 -16.3805 -6.7119 -0.0005 0.0004 0.0009 16.8229 34.6884 45.2746 74.9883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; Gaussian 16 29-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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; 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/ CONF112 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 46 698.5193733444 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) -0.0236572847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425141 0.000000 1.402714 2.301773 0.000000 1.417139 2.297489 2.313895 0.000000 1.472990 2.384407 2.369990 2.338164 0.000000 2.636657 3.779326 3.386260 2.733284 1.604583 0.000000 2.581458 2.839495 3.800145 3.077465 1.593085 2.201027 0.000000 4.348566 3.333470 5.569227 4.582962 4.492007 5.454229 3.483269 0.000000 5.088725 5.604719 6.311786 4.439737 4.477101 3.598751 3.592224 5.229127 0.000000 4.194811 5.513281 4.244641 3.381667 4.322004 3.384241 5.275033 7.724643 5.141300 0.000000 3.443936 3.458798 4.738498 3.737094 2.600458 2.957132 1.013912 3.065452 3.210139 5.943631 0.000000 3.861565 4.111602 5.163308 3.838307 2.993243 2.807715 1.610712 3.702520 2.242145 5.589446 1.001433 0.000000 3.513375 4.674242 4.220617 3.288361 2.608951 1.012092 2.939186 6.102768 3.198769 3.065921 3.482761 3.043920 0.000000 3.903121 4.857889 4.847981 3.560149 2.985105 1.609872 2.767882 5.707201 2.240202 3.712924 3.022250 2.353370 1.002867 0.000000 3.407903 3.071430 4.769082 3.605395 2.993558 3.599865 1.620679 2.085146 3.527469 6.250526 1.031574 1.665473 4.165328 3.710034 0.000000 3.506535 4.759125 4.089178 2.947046 3.012527 1.620807 3.566566 6.424906 3.450328 2.086658 4.135282 3.683365 1.031639 1.649856 4.640680 0.000000 4.759944 5.333993 5.952438 4.356350 3.908114 2.994289 2.978750 5.144459 0.967855 5.096058 2.648534 1.661133 2.649235 1.655678 3.221295 3.169102 0.000000 5.613384 6.177198 6.773017 5.293935 4.625399 3.648075 3.625913 5.776731 1.548672 5.792399 3.198958 2.250746 3.211388 2.250208 3.865994 3.832992 0.967751 0.000000 3.633992 2.815551 4.933050 3.703031 3.814125 4.659490 2.868079 0.966769 4.465401 6.788537 2.539260 3.066258 5.268348 4.884667 1.518568 5.522510 4.417167 5.141750 0.000000 2.896020 1.898244 4.102331 3.127516 3.344639 4.414678 2.794270 1.546316 4.904697 6.401468 2.814689 3.440978 5.138790 4.938259 1.946842 5.319865 4.795151 5.592283 0.973976 0.000000 3.780333 5.017632 4.143051 2.810091 3.865382 2.886889 4.598978 6.931773 4.235991 0.966829 5.174950 4.764307 2.542473 3.007606 5.441388 1.520499 4.253643 5.004714 5.981379 5.677759 0.000000 3.003537 4.180046 3.387347 1.926709 3.389423 2.811357 4.212099 6.271586 4.379023 1.545943 4.839817 4.582278 2.801032 3.249560 4.967311 1.930646 4.395282 5.248964 5.331523 4.929222 0.972818 0.000000 2.045448 2.787267 2.482460 3.171453 0.966542 2.167451 2.128053 4.981579 5.266673 4.895392 3.111985 3.623678 3.154102 3.629623 3.588064 3.659371 4.596271 5.200737 4.437168 3.929487 4.576023 4.148992 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:1.247,-.9588,-.191;2.3874,-.1472,.077;1.6776,-2.2225,-.6212;.5045,-1.0755,1.0104;.3819,-.3245,-1.2004;-1.2055,-.497,-1.0419;.1489,1.2371,-.9886;2.4242,3.0844,.8939;-2.6896,2.0075,1.0737;-2.196,-3.1061,.8724;-.0301,2.1966,-.714;-.9569,2.2089,-.3349;-2.1874,-.5362,-.7996;-2.4171,.3655,-.4257;.658,2.3906,.0297;-2.2457,-1.2288,-.0372;-2.5279,1.9236,.1232;-3.1917,2.4753,-.3146;1.7577,2.4084,1.0768;2.1908,1.5558,.8921;-2.075,-2.1832,1.134;-1.1198,-2.0751,1.2832;.6849,-.4952,-2.1023; 0.8363692 0.7723339 0.4962952 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= 1.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.027072395141 -784.027072395 1 7.814128870220e+02 -3.241159370380e+03 9.772124341192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT107.900S Thu Jun 29 02:26:43 2023 -24.65163 -24.64909 -24.64565 -19.19358 -19.19228 -19.16851 -19.15198 -19.15105 -19.14580 -6.86525 -1.20465 -1.16190 -1.15895 -1.10085 -1.09448 -1.05256 -1.03882 -1.03760 -1.02605 -0.59696 -0.59041 -0.58838 -0.58583 -0.57676 -0.56675 -0.55753 -0.55609 -0.53179 -0.50857 -0.50409 -0.46784 -0.44173 -0.43890 -0.42663 -0.42276 -0.41917 -0.41363 -0.40778 -0.39403 -0.39332 -0.37598 -0.37376 -0.36696 -0.35022 -0.34955 -0.34425 -0.00905 0.01855 0.01920 0.02750 0.04977 0.07782 0.08179 0.09468 0.09885 0.11350 0.12423 0.12790 0.13390 0.13774 0.14630 0.15070 0.16013 0.17106 0.17146 0.18016 0.18368 0.19374 0.19905 0.20896 0.21017 0.22312 0.22639 0.23444 0.23805 0.24630 0.25099 0.25686 0.26487 0.26733 0.27040 0.27205 0.27979 0.28169 0.28848 0.30160 0.31043 0.31635 0.32970 0.34053 0.35020 0.35404 0.36939 0.37256 0.38321 0.41174 0.41812 0.42932 0.43563 0.46189 0.46692 0.47973 0.48875 0.50250 0.50927 0.51306 0.51873 0.53205 0.53722 0.55445 0.56013 0.57009 0.58354 0.59721 0.61691 0.64384 0.65725 0.66265 0.68429 0.77951 0.91638 0.92548 0.93120 0.94251 0.95120 0.96042 0.96907 0.97395 0.98454 0.98482 1.01719 1.03204 1.04682 1.05991 1.07293 1.07352 1.11245 1.12705 1.15320 1.16095 1.18442 1.21491 1.23254 1.24898 1.25385 1.27094 1.28346 1.29969 1.31693 1.32413 1.34265 1.35689 1.36762 1.37838 1.38344 1.39251 1.39962 1.41828 1.42423 1.44098 1.45038 1.45173 1.46446 1.48459 1.48913 1.51708 1.52214 1.53523 1.57039 1.57731 1.60885 1.62353 1.65296 1.65735 1.68424 1.71116 1.74981 1.79869 1.80497 1.81643 1.86868 1.91895 1.93646 1.96652 1.99216 1.99909 2.02381 2.04059 2.05964 2.08163 2.11007 2.13220 2.15586 2.17661 2.20916 2.25117 2.26789 2.28450 2.31001 2.38433 2.39290 2.40922 2.55052 2.58034 2.60761 2.61790 2.63325 2.66418 2.68885 2.74115 2.76251 2.78377 2.80352 2.81213 2.83955 2.88217 3.08926 3.09216 3.10490 3.11382 3.12131 3.15079 3.16132 3.17368 3.17908 3.27011 3.27462 3.27782 3.28088 3.29180 3.31303 3.33071 3.46676 3.47537 3.50657 3.66597 3.67871 3.68967 3.77791 3.79902 3.80154 3.81118 3.82258 3.83330 3.84016 3.84426 3.86595 3.87021 3.87834 3.89187 3.89863 3.90730 3.92916 3.95272 3.96785 4.08985 4.22360 4.23936 4.36249 4.64246 4.65565 4.95372 4.96712 4.98184 5.04430 5.13745 5.14429 5.32520 5.34798 5.35909 5.40617 5.54954 5.58255 5.59802 5.61036 5.64177 5.68741 5.71819 5.73159 6.30702 6.32967 6.33938 6.39766 6.40612 6.44111 6.49124 6.60408 6.62450 14.54220 49.84232 49.84579 49.87397 49.88195 49.90152 49.97276 66.82197 66.84157 66.84342 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 1.067402 -0.483674 -0.424156 -0.488543 -0.894762 0.498809 0.511972 0.344322 0.338135 0.337660 -0.697216 0.530955 -0.659936 0.516950 0.535489 0.522346 -0.670238 0.362344 -0.663360 0.348672 -0.646313 0.343025 0.370117 1.00000 -10.4390 8.8148 -2.4089 13.8736 -35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095 5.5898 9.9976 -15.5874 3.7463 -1.4257 0.7095 -68.7411 38.3071 -20.9642 -50.2089 81.2797 9.0066 0.8010 0.5604 18.9291 -0.6020 -909.4925 -762.2507 -277.4759 -58.7712 19.3145 115.1999 -17.0319 -20.2031 10.1628 -129.9665 -237.5024 -236.5865 19.7623 9.5159 -32.9379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF112 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0270724 RMSD=3.353e-09 Dipole=0.5726422,5.3934511,-0.6129142 Quadrupole=8.729624,2.3341316,-11.0637557,0.6573302,-2.333307,2.1595555 PG=C01 [X(B1F3H13O6)] 0 -0.1604281286 -1.6780105179 -0.335802625 0 1.1620002701 -2.2025032837 -0.2514437682 0 -1.0297606088 -2.6977612717 -0.7505035076 0 -0.5268713509 -1.2135407827 0.9519360198 0 -0.2090046525 -0.5342243252 -1.2626749417 0 -1.1926247468 0.6811786793 -0.902155303 0 0.9916968558 0.5006704956 -1.1038409466 0 3.9683803162 -0.5213359713 0.3888151092 0 0.3282664194 3.1329353152 1.2488417938 0 -3.6947613089 -0.0683484285 1.2497299986 0 1.725885804 1.1555591978 -0.8586768914 0 1.2772837776 1.9057718793 -0.3700001284 0 -1.7289159336 1.4592008261 -0.5396595579 0 -1.0594003619 2.1172526835 -0.1868726241 0 2.3408738528 0.6334562905 -0.2157585809 0 -2.2547394524 1.0708965534 0.2584687105 0 0.2412841012 3.0233320296 0.2911548738 0 0.2951804838 3.9114300187 -0.0895287587 0 3.0644509374 -0.3508302303 0.686274875 0 2.5665118558 -1.1654367559 0.4936541807 0 -2.8305647655 0.3176035092 1.4471200467 0 -2.2082138156 -0.4296692424 1.4723604853 0 -0.2868567473 -0.8127850883 -2.1849261163 Gaussian 16 29-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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; 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/ CONF112 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 46 698.5193733444 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) -0.0236572847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425141 0.000000 1.402714 2.301773 0.000000 1.417139 2.297489 2.313895 0.000000 1.472990 2.384407 2.369990 2.338164 0.000000 2.636657 3.779326 3.386260 2.733284 1.604583 0.000000 2.581458 2.839495 3.800145 3.077465 1.593085 2.201027 0.000000 4.348566 3.333470 5.569227 4.582962 4.492007 5.454229 3.483269 0.000000 5.088725 5.604719 6.311786 4.439737 4.477101 3.598751 3.592224 5.229127 0.000000 4.194811 5.513281 4.244641 3.381667 4.322004 3.384241 5.275033 7.724643 5.141300 0.000000 3.443936 3.458798 4.738498 3.737094 2.600458 2.957132 1.013912 3.065452 3.210139 5.943631 0.000000 3.861565 4.111602 5.163308 3.838307 2.993243 2.807715 1.610712 3.702520 2.242145 5.589446 1.001433 0.000000 3.513375 4.674242 4.220617 3.288361 2.608951 1.012092 2.939186 6.102768 3.198769 3.065921 3.482761 3.043920 0.000000 3.903121 4.857889 4.847981 3.560149 2.985105 1.609872 2.767882 5.707201 2.240202 3.712924 3.022250 2.353370 1.002867 0.000000 3.407903 3.071430 4.769082 3.605395 2.993558 3.599865 1.620679 2.085146 3.527469 6.250526 1.031574 1.665473 4.165328 3.710034 0.000000 3.506535 4.759125 4.089178 2.947046 3.012527 1.620807 3.566566 6.424906 3.450328 2.086658 4.135282 3.683365 1.031639 1.649856 4.640680 0.000000 4.759944 5.333993 5.952438 4.356350 3.908114 2.994289 2.978750 5.144459 0.967855 5.096058 2.648534 1.661133 2.649235 1.655678 3.221295 3.169102 0.000000 5.613384 6.177198 6.773017 5.293935 4.625399 3.648075 3.625913 5.776731 1.548672 5.792399 3.198958 2.250746 3.211388 2.250208 3.865994 3.832992 0.967751 0.000000 3.633992 2.815551 4.933050 3.703031 3.814125 4.659490 2.868079 0.966769 4.465401 6.788537 2.539260 3.066258 5.268348 4.884667 1.518568 5.522510 4.417167 5.141750 0.000000 2.896020 1.898244 4.102331 3.127516 3.344639 4.414678 2.794270 1.546316 4.904697 6.401468 2.814689 3.440978 5.138790 4.938259 1.946842 5.319865 4.795151 5.592283 0.973976 0.000000 3.780333 5.017632 4.143051 2.810091 3.865382 2.886889 4.598978 6.931773 4.235991 0.966829 5.174950 4.764307 2.542473 3.007606 5.441388 1.520499 4.253643 5.004714 5.981379 5.677759 0.000000 3.003537 4.180046 3.387347 1.926709 3.389423 2.811357 4.212099 6.271586 4.379023 1.545943 4.839817 4.582278 2.801032 3.249560 4.967311 1.930646 4.395282 5.248964 5.331523 4.929222 0.972818 0.000000 2.045448 2.787267 2.482460 3.171453 0.966542 2.167451 2.128053 4.981579 5.266673 4.895392 3.111985 3.623678 3.154102 3.629623 3.588064 3.659371 4.596271 5.200737 4.437168 3.929487 4.576023 4.148992 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:1.247,-.9588,-.191;2.3874,-.1472,.077;1.6776,-2.2225,-.6212;.5045,-1.0755,1.0104;.3819,-.3245,-1.2004;-1.2055,-.497,-1.0419;.1489,1.2371,-.9886;2.4242,3.0844,.8939;-2.6896,2.0075,1.0737;-2.196,-3.1061,.8724;-.0301,2.1966,-.714;-.9569,2.2089,-.3349;-2.1874,-.5362,-.7996;-2.4171,.3655,-.4257;.658,2.3906,.0297;-2.2457,-1.2288,-.0372;-2.5279,1.9236,.1232;-3.1917,2.4753,-.3146;1.7577,2.4084,1.0768;2.1908,1.5558,.8921;-2.075,-2.1832,1.134;-1.1198,-2.0751,1.2832;.6849,-.4952,-2.1023; 0.8363692 0.7723339 0.4962952 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= 1.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.027072395140 -784.027072395 1 7.814128870220e+02 -3.241159370380e+03 9.772124341192e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1341.600S Thu Jun 29 02:30:33 2023 -24.65163 -24.64909 -24.64565 -19.19358 -19.19228 -19.16851 -19.15198 -19.15105 -19.14580 -6.86525 -1.20465 -1.16190 -1.15895 -1.10085 -1.09448 -1.05256 -1.03882 -1.03760 -1.02605 -0.59696 -0.59041 -0.58838 -0.58583 -0.57676 -0.56675 -0.55753 -0.55609 -0.53179 -0.50857 -0.50409 -0.46784 -0.44173 -0.43890 -0.42663 -0.42276 -0.41917 -0.41363 -0.40778 -0.39403 -0.39332 -0.37598 -0.37376 -0.36696 -0.35022 -0.34955 -0.34425 -0.00905 0.01855 0.01920 0.02750 0.04977 0.07782 0.08179 0.09468 0.09885 0.11350 0.12423 0.12790 0.13390 0.13774 0.14630 0.15070 0.16013 0.17106 0.17146 0.18016 0.18368 0.19374 0.19905 0.20896 0.21017 0.22312 0.22639 0.23444 0.23805 0.24630 0.25099 0.25686 0.26487 0.26733 0.27040 0.27205 0.27979 0.28169 0.28848 0.30160 0.31043 0.31635 0.32970 0.34053 0.35020 0.35404 0.36939 0.37256 0.38321 0.41174 0.41812 0.42932 0.43563 0.46189 0.46692 0.47973 0.48875 0.50250 0.50927 0.51306 0.51873 0.53205 0.53722 0.55445 0.56013 0.57009 0.58354 0.59721 0.61691 0.64384 0.65725 0.66265 0.68429 0.77951 0.91638 0.92548 0.93120 0.94251 0.95120 0.96042 0.96907 0.97395 0.98454 0.98482 1.01719 1.03204 1.04682 1.05991 1.07293 1.07352 1.11245 1.12705 1.15320 1.16095 1.18442 1.21491 1.23254 1.24898 1.25385 1.27094 1.28346 1.29969 1.31693 1.32413 1.34265 1.35689 1.36762 1.37838 1.38344 1.39251 1.39962 1.41828 1.42423 1.44098 1.45038 1.45173 1.46446 1.48459 1.48913 1.51708 1.52214 1.53523 1.57039 1.57731 1.60885 1.62353 1.65296 1.65735 1.68424 1.71116 1.74981 1.79869 1.80497 1.81643 1.86868 1.91895 1.93646 1.96652 1.99216 1.99909 2.02381 2.04059 2.05964 2.08163 2.11007 2.13220 2.15586 2.17661 2.20916 2.25117 2.26789 2.28450 2.31001 2.38433 2.39290 2.40922 2.55052 2.58034 2.60761 2.61790 2.63325 2.66418 2.68885 2.74115 2.76251 2.78377 2.80352 2.81213 2.83955 2.88217 3.08926 3.09216 3.10490 3.11382 3.12131 3.15079 3.16132 3.17368 3.17908 3.27011 3.27462 3.27782 3.28088 3.29180 3.31303 3.33071 3.46676 3.47537 3.50657 3.66597 3.67871 3.68967 3.77791 3.79902 3.80154 3.81118 3.82258 3.83330 3.84016 3.84426 3.86595 3.87021 3.87834 3.89187 3.89863 3.90730 3.92916 3.95272 3.96785 4.08985 4.22360 4.23936 4.36249 4.64246 4.65565 4.95372 4.96712 4.98184 5.04430 5.13745 5.14429 5.32520 5.34798 5.35909 5.40617 5.54954 5.58255 5.59802 5.61036 5.64177 5.68741 5.71819 5.73159 6.30702 6.32967 6.33938 6.39766 6.40612 6.44111 6.49124 6.60408 6.62450 14.54220 49.84232 49.84579 49.87397 49.88195 49.90152 49.97276 66.82197 66.84157 66.84342 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 1.067402 -0.483674 -0.424156 -0.488543 -0.894762 0.498809 0.511972 0.344322 0.338135 0.337660 -0.697216 0.530955 -0.659936 0.516950 0.535489 0.522346 -0.670238 0.362344 -0.663360 0.348672 -0.646313 0.343025 0.370117 1.00000 -10.4390 8.8148 -2.4089 13.8736 -35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095 5.5898 9.9976 -15.5874 3.7463 -1.4257 0.7095 -68.7411 38.3071 -20.9642 -50.2089 81.2797 9.0066 0.8010 0.5604 18.9291 -0.6020 -909.4925 -762.2507 -277.4759 -58.7712 19.3145 115.1999 -17.0319 -20.2031 10.1628 -129.9665 -237.5024 -236.5865 19.7623 9.5159 -32.9379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF112 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0270724 RMSD=3.353e-09 Dipole=0.5726422,5.3934511,-0.6129142 Quadrupole=8.729624,2.3341316,-11.0637557,0.6573302,-2.333307,2.1595555 PG=C01 [X(B1F3H13O6)] 0 -0.1604281286 -1.6780105179 -0.335802625 0 1.1620002701 -2.2025032837 -0.2514437682 0 -1.0297606088 -2.6977612717 -0.7505035076 0 -0.5268713509 -1.2135407827 0.9519360198 0 -0.2090046525 -0.5342243252 -1.2626749417 0 -1.1926247468 0.6811786793 -0.902155303 0 0.9916968558 0.5006704956 -1.1038409466 0 3.9683803162 -0.5213359713 0.3888151092 0 0.3282664194 3.1329353152 1.2488417938 0 -3.6947613089 -0.0683484285 1.2497299986 0 1.725885804 1.1555591978 -0.8586768914 0 1.2772837776 1.9057718793 -0.3700001284 0 -1.7289159336 1.4592008261 -0.5396595579 0 -1.0594003619 2.1172526835 -0.1868726241 0 2.3408738528 0.6334562905 -0.2157585809 0 -2.2547394524 1.0708965534 0.2584687105 0 0.2412841012 3.0233320296 0.2911548738 0 0.2951804838 3.9114300187 -0.0895287587 0 3.0644509374 -0.3508302303 0.686274875 0 2.5665118558 -1.1654367559 0.4936541807 0 -2.8305647655 0.3176035092 1.4471200467 0 -2.2082138156 -0.4296692424 1.4723604853 0 -0.2868567473 -0.8127850883 -2.1849261163 Gaussian 16 29-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:-.1604,-1.678,-.3358;1.162,-2.2025,-.2514;-1.0298,-2.6978,-.7505;-.5269,-1.2135,.9519;-.209,-.5342,-1.2627;-1.1926,.6812,-.9022;.9917,.5007,-1.1038;3.9684,-.5213,.3888;.3283,3.1329,1.2488;-3.6948,-.0683,1.2497;1.7259,1.1556,-.8587;1.2773,1.9058,-.37;-1.7289,1.4592,-.5397;-1.0594,2.1173,-.1869;2.3409,.6335,-.2158;-2.2547,1.0709,.2585;.2413,3.0233,.2912;.2952,3.9114,-.0895;3.0645,-.3508,.6863;2.5665,-1.1654,.4937;-2.8306,.3176,1.4471;-2.2082,-.4297,1.4724;-.2869,-.8128,-2.1849; 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/ CONF112 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 46 698.5193733444 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) -0.0236572847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425141 0.000000 1.402714 2.301773 0.000000 1.417139 2.297489 2.313895 0.000000 1.472990 2.384407 2.369990 2.338164 0.000000 2.636657 3.779326 3.386260 2.733284 1.604583 0.000000 2.581458 2.839495 3.800145 3.077465 1.593085 2.201027 0.000000 4.348566 3.333470 5.569227 4.582962 4.492007 5.454229 3.483269 0.000000 5.088725 5.604719 6.311786 4.439737 4.477101 3.598751 3.592224 5.229127 0.000000 4.194811 5.513281 4.244641 3.381667 4.322004 3.384241 5.275033 7.724643 5.141300 0.000000 3.443936 3.458798 4.738498 3.737094 2.600458 2.957132 1.013912 3.065452 3.210139 5.943631 0.000000 3.861565 4.111602 5.163308 3.838307 2.993243 2.807715 1.610712 3.702520 2.242145 5.589446 1.001433 0.000000 3.513375 4.674242 4.220617 3.288361 2.608951 1.012092 2.939186 6.102768 3.198769 3.065921 3.482761 3.043920 0.000000 3.903121 4.857889 4.847981 3.560149 2.985105 1.609872 2.767882 5.707201 2.240202 3.712924 3.022250 2.353370 1.002867 0.000000 3.407903 3.071430 4.769082 3.605395 2.993558 3.599865 1.620679 2.085146 3.527469 6.250526 1.031574 1.665473 4.165328 3.710034 0.000000 3.506535 4.759125 4.089178 2.947046 3.012527 1.620807 3.566566 6.424906 3.450328 2.086658 4.135282 3.683365 1.031639 1.649856 4.640680 0.000000 4.759944 5.333993 5.952438 4.356350 3.908114 2.994289 2.978750 5.144459 0.967855 5.096058 2.648534 1.661133 2.649235 1.655678 3.221295 3.169102 0.000000 5.613384 6.177198 6.773017 5.293935 4.625399 3.648075 3.625913 5.776731 1.548672 5.792399 3.198958 2.250746 3.211388 2.250208 3.865994 3.832992 0.967751 0.000000 3.633992 2.815551 4.933050 3.703031 3.814125 4.659490 2.868079 0.966769 4.465401 6.788537 2.539260 3.066258 5.268348 4.884667 1.518568 5.522510 4.417167 5.141750 0.000000 2.896020 1.898244 4.102331 3.127516 3.344639 4.414678 2.794270 1.546316 4.904697 6.401468 2.814689 3.440978 5.138790 4.938259 1.946842 5.319865 4.795151 5.592283 0.973976 0.000000 3.780333 5.017632 4.143051 2.810091 3.865382 2.886889 4.598978 6.931773 4.235991 0.966829 5.174950 4.764307 2.542473 3.007606 5.441388 1.520499 4.253643 5.004714 5.981379 5.677759 0.000000 3.003537 4.180046 3.387347 1.926709 3.389423 2.811357 4.212099 6.271586 4.379023 1.545943 4.839817 4.582278 2.801032 3.249560 4.967311 1.930646 4.395282 5.248964 5.331523 4.929222 0.972818 0.000000 2.045448 2.787267 2.482460 3.171453 0.966542 2.167451 2.128053 4.981579 5.266673 4.895392 3.111985 3.623678 3.154102 3.629623 3.588064 3.659371 4.596271 5.200737 4.437168 3.929487 4.576023 4.148992 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:1.247,-.9588,-.191;2.3874,-.1472,.077;1.6776,-2.2225,-.6212;.5045,-1.0755,1.0104;.3819,-.3245,-1.2004;-1.2055,-.497,-1.0419;.1489,1.2371,-.9886;2.4242,3.0844,.8939;-2.6896,2.0075,1.0737;-2.196,-3.1061,.8724;-.0301,2.1966,-.714;-.9569,2.2089,-.3349;-2.1874,-.5362,-.7996;-2.4171,.3655,-.4257;.658,2.3906,.0297;-2.2457,-1.2288,-.0372;-2.5279,1.9236,.1232;-3.1917,2.4753,-.3146;1.7577,2.4084,1.0768;2.1908,1.5558,.8921;-2.075,-2.1832,1.134;-1.1198,-2.0751,1.2832;.6849,-.4952,-2.1023; 0.8363692 0.7723339 0.4962952 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= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.031917395636 -784.064968128636 -0.033050732999 -784.065108509012 -0.000140380376 -784.065256772963 -0.000148263950 -784.065264242827 -0.000007469864 -784.065265049770 -0.000000806943 -784.065265078286 -0.000000028515 -784.065265086706 -0.000000008421 -784.065265086737 -0.000000000031 -784.065265086766 -0.000000000029 -784.065265087 10 7.813042791473e+02 -3.241359127835e+03 9.774826067573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1651.100S Thu Jun 29 02:34:48 2023 -24.64979 -24.64732 -24.64379 -19.19315 -19.19188 -19.16812 -19.15172 -19.15076 -19.14388 -6.85505 -1.20091 -1.15893 -1.15596 -1.09985 -1.09350 -1.05181 -1.03758 -1.03640 -1.02385 -0.59592 -0.58871 -0.58734 -0.58319 -0.57572 -0.56588 -0.55593 -0.55468 -0.52900 -0.50572 -0.50114 -0.46715 -0.44115 -0.43825 -0.42613 -0.42191 -0.41822 -0.41332 -0.40776 -0.39345 -0.39255 -0.37522 -0.37271 -0.36716 -0.35040 -0.34972 -0.34366 -0.00961 0.01784 0.01842 0.02656 0.04833 0.07585 0.07895 0.09275 0.09639 0.11180 0.12088 0.12572 0.13147 0.13482 0.14369 0.14829 0.15707 0.16651 0.16893 0.17689 0.17988 0.19021 0.19622 0.20081 0.20769 0.21630 0.22089 0.22835 0.23254 0.23625 0.24129 0.24675 0.25663 0.26041 0.26339 0.26688 0.27005 0.27730 0.28081 0.29194 0.29345 0.30480 0.31178 0.32819 0.34563 0.35024 0.35374 0.36066 0.37680 0.39428 0.40336 0.40520 0.41713 0.41949 0.42727 0.44861 0.45499 0.46011 0.46961 0.47702 0.48281 0.49589 0.50353 0.51526 0.52363 0.52909 0.53812 0.53907 0.54492 0.54822 0.57024 0.57923 0.58899 0.59725 0.62286 0.63340 0.64161 0.66203 0.67887 0.69007 0.71061 0.71927 0.73058 0.73711 0.74977 0.75845 0.76947 0.77685 0.78839 0.80260 0.81334 0.82480 0.83777 0.85045 0.85470 0.86725 0.88765 0.89491 0.90366 0.90745 0.91845 0.93303 0.94321 0.96020 0.98527 0.99034 1.00391 1.01639 1.02675 1.02984 1.03801 1.04199 1.06057 1.06486 1.07421 1.08425 1.09556 1.10414 1.11182 1.11349 1.12303 1.13617 1.14072 1.14792 1.15673 1.17891 1.18534 1.18913 1.19747 1.20925 1.21933 1.23050 1.23567 1.24752 1.26334 1.27242 1.28975 1.29580 1.31028 1.31434 1.33199 1.33682 1.34951 1.35719 1.37002 1.37830 1.38660 1.39489 1.41505 1.41820 1.42606 1.43962 1.44764 1.46555 1.46603 1.48926 1.49927 1.50700 1.51927 1.52200 1.53454 1.54636 1.55100 1.56995 1.58381 1.58765 1.60454 1.61702 1.62782 1.64411 1.65301 1.66338 1.66774 1.70052 1.70578 1.72351 1.73546 1.77240 1.79059 1.80310 1.80960 1.82697 1.84070 1.86529 1.88457 1.89090 1.92050 1.93131 1.96158 2.00204 2.05220 2.07361 2.07843 2.14405 2.16380 2.18701 2.21354 2.23988 2.28289 2.30569 2.32160 2.35484 2.38876 2.52521 2.53852 2.54926 2.59822 2.66134 2.71752 2.72354 2.73144 2.75324 2.75802 2.78414 2.79279 2.81916 2.84167 2.84951 2.86010 2.91354 2.92568 2.94088 2.95070 3.01476 3.05674 3.13548 3.15176 3.17340 3.19421 3.19998 3.22901 3.24714 3.28474 3.29084 3.31792 3.32547 3.33260 3.34598 3.37021 3.38309 3.40172 3.40740 3.41641 3.43321 3.44001 3.45451 3.46985 3.47918 3.50154 3.50933 3.51926 3.56162 3.57152 3.57618 3.65897 3.70909 3.72512 3.73660 3.79198 3.86002 3.87933 3.95447 3.97424 4.00336 4.00960 4.01663 4.04403 4.06505 4.07394 4.08844 4.10585 4.14747 4.15279 4.20785 4.22759 4.23250 4.25891 4.31072 4.31524 4.35023 4.35246 4.40052 4.41019 4.56240 4.57881 4.60029 4.63660 4.65449 4.66379 4.67062 4.68417 4.68762 4.70162 4.70747 4.72497 4.73066 4.73455 4.74905 4.76811 4.82444 4.84598 4.86227 4.86761 4.87769 4.89217 4.89843 4.92504 4.94946 4.97184 5.00834 5.02062 5.06294 5.07858 5.08155 5.10972 5.11603 5.14348 5.16148 5.16284 5.17388 5.19903 5.20283 5.22105 5.23740 5.25611 5.27504 5.27986 5.32176 5.34495 5.35084 5.36791 5.38249 5.39791 5.40902 5.41730 5.44027 5.45095 5.45917 5.48163 5.50910 5.52034 5.55575 5.55615 5.56669 5.57412 5.58557 5.59508 5.59943 5.63132 5.64996 5.66690 5.67216 5.72927 5.73815 5.74062 5.77982 5.81885 5.83803 5.87793 5.91412 5.91980 5.96501 6.12401 6.39717 6.45511 6.48641 6.52280 6.53744 6.57226 6.64649 6.64829 6.65066 6.65433 6.66283 6.71211 6.72406 6.74153 6.74860 6.75825 6.76945 6.81163 6.84002 6.85954 6.87371 6.90237 6.93615 6.96407 6.96502 6.99600 7.00488 7.00910 7.04917 7.05927 7.06677 7.08176 7.12682 7.15328 7.22394 7.34729 7.36736 7.37685 7.42317 7.44020 7.65056 8.04088 8.06474 14.35929 14.36792 14.37899 14.38555 14.38864 14.39281 14.39599 14.40889 14.41841 14.43529 14.43938 14.44986 14.45977 14.46581 14.48301 14.50317 14.53162 14.56661 14.65296 14.66207 14.66448 14.67802 14.85100 14.86443 14.91768 14.92133 14.97925 15.03335 15.04866 15.04996 15.98620 19.33336 19.34531 19.35824 19.36190 19.38076 19.38628 19.39878 19.41234 19.43742 19.46010 19.51537 19.56163 19.57303 19.62596 19.64274 49.96850 49.97596 50.00276 50.02975 50.03686 50.15888 66.98325 67.05762 67.07471 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 1.279231 -0.515308 -0.495367 -0.472698 -1.067679 0.624258 0.632628 0.305145 0.287179 0.296541 -0.891671 0.614778 -0.884335 0.622473 0.644070 0.632189 -0.639111 0.310609 -0.724455 0.398697 -0.693608 0.383494 0.352942 1.00000 -10.5373 8.8603 -2.3500 13.9665 -35.4170 -31.2879 -56.4562 3.7642 -1.3866 0.7098 5.6367 9.7658 -15.4025 3.7642 -1.3866 0.7098 -70.1708 39.6519 -20.4664 -49.9280 79.4241 8.9009 0.2732 0.9771 18.6605 -0.2377 -904.4443 -760.6207 -275.4314 -57.5627 18.5102 114.3916 -16.4768 -20.0930 10.5548 -130.3057 -235.1209 -234.2626 18.3491 9.8785 -31.6572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-182 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF112 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0652651 RMSD=2.242e-09 Dipole=0.5692729,5.4337531,-0.5861092 Quadrupole=8.6368785,2.2986515,-10.93553,0.5524715,-2.2996939,2.1338913 PG=C01 [X(B1F3H13O6)] 0 -0.1604281286 -1.6780105179 -0.335802625 0 1.1620002701 -2.2025032837 -0.2514437682 0 -1.0297606088 -2.6977612717 -0.7505035076 0 -0.5268713509 -1.2135407827 0.9519360198 0 -0.2090046525 -0.5342243252 -1.2626749417 0 -1.1926247468 0.6811786793 -0.902155303 0 0.9916968558 0.5006704956 -1.1038409466 0 3.9683803162 -0.5213359713 0.3888151092 0 0.3282664194 3.1329353152 1.2488417938 0 -3.6947613089 -0.0683484285 1.2497299986 0 1.725885804 1.1555591978 -0.8586768914 0 1.2772837776 1.9057718793 -0.3700001284 0 -1.7289159336 1.4592008261 -0.5396595579 0 -1.0594003619 2.1172526835 -0.1868726241 0 2.3408738528 0.6334562905 -0.2157585809 0 -2.2547394524 1.0708965534 0.2584687105 0 0.2412841012 3.0233320296 0.2911548738 0 0.2951804838 3.9114300187 -0.0895287587 0 3.0644509374 -0.3508302303 0.686274875 0 2.5665118558 -1.1654367559 0.4936541807 0 -2.8305647655 0.3176035092 1.4471200467 0 -2.2082138156 -0.4296692424 1.4723604853 0 -0.2868567473 -0.8127850883 -2.1849261163