Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 8h2O-BF3/ CONF238 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2418;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084125/Gau-4568.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084125/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF23 #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 8h2O-BF3/ CONF238 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 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 -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 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 28 21 22 26 24 25 27 28 1.388 1.3975 1.3896 1.4993 1.0397 1.0366 1.4659 1.4778 0.9772 1.8179 0.9626 0.9642 0.9863 0.9639 0.9897 1.7116 1.6999 0.9626 1.7744 0.9821 1.7693 0.9893 0.9619 1.7048 0.9633 0.9638 0.9622 0.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 28 28 14 21 22 21 22 22 24 25 25 27 28 28 110.5191 110.4733 107.1906 109.7659 110.4836 108.3548 116.1385 115.1978 109.0539 106.7809 108.5976 104.4171 107.6508 103.762 105.2652 104.6001 96.2304 104.9523 103.9386 96.7475 97.2497 88.9269 98.4969 118.0974 121.652 120.2327 106.5928 105.2439 100.8096 104.1102 101.7192 97.199 104.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 18 6 7 8 14 15 19 21 28 6 7 8 14 15 19 21 28 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 26 25 9 3 1 1 1 1 1 25 9 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9176 169.4975 181.226 172.6365 175.1565 177.9511 174.4845 178.3431 180.1984 176.2647 172.0442 177.5831 186.4076 171.8091 186.9633 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 28 9 28 14 21 22 14 21 22 21 27 21 27 27 28 27 28 27 28 -179.8361 50.9081 59.6836 -69.5723 -60.6009 170.1432 98.0327 -14.2505 -34.9936 -147.2769 -62.9684 48.2914 70.1106 -178.6296 99.2785 1.7066 -139.9388 -12.527 -110.0989 108.2557 89.3544 -17.7297 -158.938 93.9778 83.7284 -13.7723 -170.0354 92.4639 148.8766 -89.4832 23.8992 -105.381 16.2591 129.6416 -87.6559 14.8533 16.8693 119.3784 -120.9944 -15.5386 -30.2457 75.2101 117.312 -137.2322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 906.9482394027 28 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= 360 RedAO= T EigKep= 2.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 65 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00135 0.00143 0.00171 0.00290 0.00398 0.00475 0.00588 0.00636 0.00808 0.00973 0.01126 0.01233 0.01481 0.01712 0.01840 0.02420 0.02587 0.02884 0.03280 0.03333 0.03738 0.04037 0.04176 0.04460 0.04493 0.05002 0.05153 0.05361 0.05845 0.06043 0.06315 0.06753 0.06876 0.07079 0.07312 0.07670 0.08101 0.08165 0.08596 0.08932 0.09595 0.09916 0.10373 0.11042 0.11829 0.12398 0.12672 0.13106 0.13543 0.15084 0.16137 0.20735 0.24283 0.25654 0.27847 0.33353 0.39624 0.41631 0.44420 0.47235 0.47712 0.48270 0.49390 0.49564 0.50342 0.51448 0.53631 0.54585 0.54716 0.54794 0.54948 0.55121 0.55181 0.55474 0.67741 0.89599 2.34820 -2.69579122e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65035 2.66456 2.65705 2.81797 1.94004 1.94705 2.89697 2.85721 1.84969 3.45734 1.83185 1.82621 1.86534 1.82579 1.86453 3.28293 3.33859 1.82390 3.44241 1.85446 3.44433 1.86681 1.82335 3.31589 1.82490 1.83475 1.83179 1.85829 1.92535 1.92762 1.88399 1.90914 1.93123 1.88610 2.00546 2.02557 1.90156 1.89959 1.97950 1.83328 1.92233 1.79726 1.84494 1.83751 1.68216 1.92154 1.83485 1.63701 1.73033 1.44291 1.82163 2.26201 1.91876 2.10271 1.86980 1.94628 1.67302 1.83425 1.74558 1.66705 1.80330 3.09882 3.21631 2.85713 3.15558 2.92010 3.10007 2.98681 2.97702 3.10610 3.10387 3.13633 3.03968 3.07895 3.28095 2.96104 3.27715 -3.08127 0.95524 1.09356 -1.15311 -0.99628 3.04023 1.64098 -0.41126 -0.66975 -2.72199 -1.55346 0.40728 0.77095 2.73169 1.88333 0.10354 -2.11013 -0.15982 -1.93962 2.12990 1.97125 0.10513 -2.33228 2.08479 1.47712 -0.18345 -2.92386 1.69875 2.77659 -1.61245 0.62687 -1.57130 0.32285 2.56218 -1.65131 0.09736 0.18730 1.93597 -2.00418 -0.19414 -0.53151 1.27853 1.81589 -2.65726 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00013 0.00041 -0.00049 0.00048 0.00236 -0.00145 -0.00003 -0.00018 -0.00003 -0.00002 0.00011 -0.00001 -0.00005 -0.00099 0.00024 0.00003 -0.00040 0.00008 0.00327 -0.00007 0.00000 0.00057 -0.00001 -0.00001 0.00007 -0.00022 0.00010 -0.00005 -0.00022 0.00021 -0.00017 0.00012 -0.00027 -0.00075 -0.00092 0.00049 -0.00049 0.00027 -0.00020 0.00002 -0.00005 -0.00022 0.00169 -0.00332 -0.00041 -0.00071 -0.00388 0.00234 -0.00217 0.00177 0.00052 -0.00240 0.00015 0.00144 -0.00062 0.00003 -0.00083 0.00184 -0.00009 0.00036 -0.00065 0.00104 -0.00075 -0.00004 0.00050 0.00059 -0.00166 0.00036 -0.00053 -0.00156 0.00140 0.00049 -0.00222 -0.00002 -0.00042 0.00237 0.00475 0.00248 0.00486 0.00225 0.00464 -0.00337 -0.00354 -0.00085 -0.00102 -0.00094 -0.00107 -0.00334 -0.00347 -0.00124 0.00013 0.00200 -0.00211 -0.00074 0.00113 0.00035 0.00034 0.00007 0.00006 -0.00282 -0.00126 -0.00275 -0.00119 0.00135 0.00258 0.00108 -0.00160 -0.00037 -0.00186 0.00076 0.00017 0.00001 -0.00058 0.00141 0.00160 0.00344 0.00363 0.00099 0.00118 0.00000 0.00013 0.00013 -0.00040 0.00050 -0.00051 -0.00240 0.00158 0.00003 0.00026 0.00003 0.00002 -0.00012 0.00001 0.00006 0.00117 -0.00024 -0.00003 0.00030 -0.00006 -0.00339 0.00006 0.00000 -0.00046 0.00002 0.00001 -0.00007 0.00023 -0.00011 0.00009 0.00023 -0.00021 0.00015 -0.00014 0.00023 0.00076 0.00090 -0.00040 0.00059 -0.00025 0.00034 0.00000 0.00007 0.00021 -0.00180 0.00361 0.00042 0.00083 0.00395 -0.00232 0.00233 -0.00192 -0.00058 0.00246 -0.00017 -0.00167 0.00064 -0.00003 0.00077 -0.00199 0.00010 -0.00043 0.00069 -0.00107 0.00072 0.00002 -0.00046 -0.00048 0.00167 -0.00036 0.00059 0.00146 -0.00131 -0.00051 0.00209 -0.00001 0.00039 -0.00279 -0.00511 -0.00289 -0.00521 -0.00263 -0.00496 0.00420 0.00421 0.00170 0.00171 0.00116 0.00138 0.00353 0.00375 0.00097 -0.00059 -0.00241 0.00166 0.00009 -0.00173 -0.00044 -0.00040 0.00002 0.00006 0.00298 0.00124 0.00291 0.00118 -0.00165 -0.00296 -0.00147 0.00154 0.00023 0.00172 -0.00077 -0.00026 0.00001 0.00053 -0.00134 -0.00155 -0.00332 -0.00353 -0.00081 -0.00101 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00013 -0.00000 0.00008 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00018 0.00000 0.00000 -0.00010 0.00002 -0.00012 -0.00000 0.00001 0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00009 0.00010 0.00002 0.00015 0.00003 0.00003 -0.00001 -0.00011 0.00029 0.00001 0.00013 0.00007 0.00002 0.00016 -0.00015 -0.00006 0.00006 -0.00001 -0.00023 0.00002 -0.00000 -0.00006 -0.00015 0.00001 -0.00007 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00011 0.00001 -0.00001 0.00007 -0.00010 0.00009 -0.00002 -0.00013 -0.00003 -0.00002 -0.00042 -0.00036 -0.00041 -0.00036 -0.00038 -0.00032 0.00083 0.00067 0.00085 0.00069 0.00022 0.00031 0.00019 0.00028 -0.00027 -0.00046 -0.00040 -0.00046 -0.00065 -0.00059 -0.00009 -0.00006 0.00009 0.00012 0.00016 -0.00002 0.00017 -0.00001 -0.00030 -0.00037 -0.00038 -0.00006 -0.00013 -0.00014 -0.00000 -0.00008 0.00003 -0.00005 0.00007 0.00005 0.00012 0.00011 0.00018 0.00017 2.65034 2.66457 2.65706 2.81798 1.94005 1.94702 2.89693 2.85734 1.84969 3.45742 1.83185 1.82621 1.86533 1.82579 1.86454 3.28311 3.33859 1.82391 3.44231 1.85448 3.44422 1.86680 1.82336 3.31599 1.82490 1.83475 1.83178 1.85831 1.92535 1.92766 1.88400 1.90913 1.93121 1.88608 2.00542 2.02558 1.90154 1.89968 1.97960 1.83330 1.92248 1.79729 1.84496 1.83750 1.68205 1.92183 1.83485 1.63713 1.73040 1.44293 1.82179 2.26186 1.91869 2.10277 1.86979 1.94604 1.67304 1.83425 1.74552 1.66691 1.80331 3.09875 3.21635 2.85711 3.15555 2.92008 3.10011 2.98691 2.97704 3.10610 3.10394 3.13623 3.03977 3.07894 3.28081 2.96101 3.27713 -3.08169 0.95488 1.09315 -1.15347 -0.99666 3.03991 1.64181 -0.41059 -0.66890 -2.72130 -1.55324 0.40760 0.77114 2.73198 1.88306 0.10308 -2.11054 -0.16028 -1.94027 2.12930 1.97115 0.10508 -2.33219 2.08492 1.47728 -0.18347 -2.92369 1.69874 2.77628 -1.61283 0.62649 -1.57136 0.32272 2.56204 -1.65131 0.09728 0.18733 1.93592 -2.00411 -0.19409 -0.53139 1.27863 1.81607 -2.65709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001639 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.690539e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 28 21 22 26 24 25 27 28 1.4025 1.41 1.4061 1.4912 1.0266 1.0303 1.533 1.512 0.9788 1.8295 0.9694 0.9664 0.9871 0.9662 0.9867 1.7373 1.7667 0.9652 1.8216 0.9813 1.8227 0.9879 0.9649 1.7547 0.9657 0.9709 0.9693 0.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 28 28 14 21 22 21 22 22 24 25 25 27 28 28 110.3145 110.4442 107.9446 109.3857 110.6512 108.0657 114.9046 116.0565 108.9513 108.8382 113.4173 105.0394 110.1414 102.9757 105.7072 105.2818 96.3807 110.0961 105.1289 93.7936 99.1403 82.6727 104.3718 129.6034 109.9367 120.4765 107.1319 111.5135 95.857 105.095 100.0145 95.515 103.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 6 7 8 14 15 19 21 28 6 7 8 14 15 19 21 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 25 9 3 1 1 1 1 1 25 9 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.2811 163.7016 180.8013 167.3094 177.621 171.1314 170.571 177.9667 177.8389 179.6982 174.1611 176.4111 187.9844 169.6551 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 28 9 28 14 21 22 14 21 22 21 27 21 27 27 28 27 28 27 -176.5436 54.7315 62.6565 -66.0685 -57.0826 174.1924 94.0215 -23.5633 -38.3739 -155.9587 -89.0066 23.3356 44.1723 156.5145 107.9069 5.9323 -120.9018 -9.1573 -111.1319 122.034 112.9441 6.0237 -133.6296 119.4499 84.6327 -10.5111 -167.5247 97.3315 159.0867 -92.3868 35.9172 -90.0287 18.4979 146.8019 -94.6129 5.5785 10.7316 110.9229 -114.8309 -11.1236 -30.4532 73.2542 104.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0270395184 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2419;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; 0.000000 1.387982 0.000000 1.397470 2.288929 0.000000 1.389578 2.281805 2.279751 0.000000 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-902.1600 -646.9037 -324.8825 -225.5536 -79.1988 30.4336 87.2875 43.3198 -725.7868 -588.5173 -277.4062 34.1199 31.0110 -31.2085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2149,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; 0.000000 1.402503 0.000000 1.410024 2.308311 0.000000 1.406050 2.306861 2.298103 0.000000 1.491206 2.340818 2.386413 2.345439 0.000000 2.137057 3.267522 2.709172 2.620798 1.026626 0.000000 2.152921 2.618340 2.750575 3.281620 1.030335 1.674097 0.000000 5.062089 4.846946 4.650707 6.463112 4.865740 5.385633 3.997978 0.000000 3.054192 3.308430 1.920674 4.163398 3.725089 4.122980 3.558566 3.379103 0.000000 3.512501 3.634597 3.830033 4.753746 2.540159 3.007881 1.511971 3.023196 3.940961 0.000000 3.933753 4.258340 3.943411 5.178320 2.995301 3.217076 2.040482 2.764165 3.815169 0.966390 0.000000 3.448272 4.717482 3.708600 3.537930 2.558712 1.533011 3.078241 6.449422 5.088442 4.149664 4.101349 0.000000 3.873431 5.154607 3.805267 4.149750 3.045462 2.074520 3.348851 6.187467 4.898728 4.189241 3.917474 0.966167 0.000000 3.729498 3.518416 3.972657 5.064564 3.091558 3.742705 2.108720 2.356811 3.746422 0.987098 1.550266 4.999302 5.033753 0.000000 3.428818 4.781350 3.631285 3.173787 2.928108 2.000725 3.654880 7.025660 5.201239 4.889899 4.880885 0.986669 1.556645 5.661128 0.000000 5.278295 5.279054 4.636392 6.641617 5.107375 5.477144 4.303813 0.978813 3.199319 3.448476 2.942403 6.367181 5.971334 3.002053 6.916524 0.000000 6.166454 6.091743 5.462706 7.524796 6.061604 6.437811 5.258315 1.545191 3.856783 4.350098 3.846434 7.300613 6.865127 3.833391 7.838229 0.965168 0.000000 3.918784 3.939578 2.870077 5.062398 4.548530 4.998501 4.242120 3.024016 0.969373 4.343058 4.167639 5.978818 5.734931 3.968514 6.139876 2.797396 3.261811 0.000000 4.260329 4.297705 3.334770 5.522749 4.579596 4.998990 4.074033 2.161661 1.548957 3.856334 3.552915 5.955049 5.636638 3.454181 6.264798 1.821645 2.336269 0.981340 0.000000 4.645147 4.008162 4.710870 6.008765 4.467590 5.246076 3.618289 1.829545 3.931736 2.721427 3.065426 6.576260 6.580892 1.737252 7.137674 2.782606 3.294952 3.766359 3.256932 0.000000 4.262436 3.452741 4.294382 5.583197 4.401328 5.259494 3.717697 2.284808 3.498083 3.200900 3.605816 6.661211 6.718740 2.272512 7.101004 3.123222 3.617395 3.309666 3.039769 0.987872 0.000000 5.394307 4.620375 5.590991 6.712177 5.164845 5.977030 4.311730 2.555164 4.867484 3.333144 3.757830 7.328103 7.380333 2.376838 7.920240 3.533935 3.894878 4.661308 4.160500 0.964878 1.571127 0.000000 3.701877 5.001013 3.837443 2.854448 3.862981 3.241792 4.779174 8.045107 5.592239 6.180813 6.262440 2.736633 3.201402 6.804025 1.766707 7.935163 8.823046 6.553391 6.924382 8.074154 7.835291 8.875799 0.000000 4.359666 5.574897 4.686661 3.337179 4.442971 3.827044 5.399593 8.871051 6.497435 6.823989 6.969468 3.236379 3.820698 7.478955 2.303291 8.806279 9.710320 7.462552 7.833243 8.791354 8.559161 9.549946 0.965696 0.000000 2.923244 4.142177 3.223639 1.920002 3.322662 2.934629 4.296857 7.588404 5.084247 5.765331 5.960542 2.921921 3.489388 6.296017 2.100953 7.565773 8.457385 6.045644 6.475100 7.465002 7.152084 8.242011 0.970910 1.537393 0.000000 3.843091 2.881730 3.717096 4.971961 4.566736 5.447710 4.235343 3.483698 2.966749 4.303190 4.696546 6.855758 6.971192 3.574721 7.059645 4.026712 4.480133 2.791564 3.071346 2.726093 1.754693 3.260132 7.400512 8.132459 6.624182 0.000000 3.034244 1.946888 3.157714 4.094365 3.850648 4.772649 3.672297 3.928336 2.944524 4.028233 4.537403 6.218244 6.441221 3.448280 6.372385 4.462400 5.063463 3.083652 3.442414 3.032234 2.147121 3.594642 6.647685 7.328123 5.828921 0.969341 0.000000 3.737149 3.105778 3.261023 4.910146 4.487505 5.247460 4.156993 3.121120 2.120279 4.238846 4.442662 6.542504 6.541130 3.596506 6.726400 3.449059 3.901243 1.822663 2.203042 2.919311 2.092277 3.640516 7.076039 7.879538 6.372573 0.983367 1.531632 0.000000 BF3H16O8 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1035,-.8108,-.386;.1783,-1.5647,-1.1227;.718,-.751,.969;2.3864,-1.3783,-.4816;1.1574,.5566,-.9783;1.8477,1.1856,-.5519;.2572,1.0516,-1.0568;-3.446,1.2506,.4366;-.9978,-.6214,1.8223;-1.0013,1.8715,-1.23;-1.1142,2.4374,-.4549;2.9391,2.0748,.055;2.5898,2.5585,.8149;-1.8227,1.3255,-1.2704;3.5776,1.4201,.4256;-3.2759,1.5736,1.3447;-4.1425,1.6108,1.768;-1.9141,-.7459,2.1134;-2.3635,.1036,1.9148;-3.3032,.4204,-1.1875;-3.1096,-.5224,-.9647;-3.9166,.4162,-1.9322;4.4846,-.0206,.8977;5.3245,-.081,.4249;3.8989,-.6559,.4548;-2.538,-2.0348,-.2829;-1.6461,-2.064,-.6615;-2.3886,-1.6801,.622; 0.8104647 0.3319171 0.3050820 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 2.21D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -2.10256239e-04 2.44709854e+00 -3.68014099e-02 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003669883 0.005486838 -0.003736925 -0.009722191 -0.002760294 -0.005290806 -0.004145701 0.003833717 0.008012828 0.008758026 -0.006308769 0.002364788 0.000986977 0.001338370 -0.001058630 -0.003671937 -0.002493830 -0.001349637 0.001641461 -0.003078888 0.001626409 0.000384275 -0.001306074 -0.003426771 0.005291653 -0.002139825 -0.000105687 -0.000278152 0.000874961 -0.001999560 0.000594222 0.002519431 0.001104270 0.002333871 0.001579920 -0.000132905 -0.000471262 0.001897627 0.002026786 -0.001909460 -0.000228686 0.000273846 0.000417880 -0.000182436 0.000281708 0.001666704 0.000611247 0.001908807 -0.002338683 0.002026584 0.000791649 -0.002963484 -0.000746251 0.001404242 0.000048600 0.001870369 -0.000510684 0.001546600 0.001225990 0.001036663 -0.000728363 -0.000820990 0.000040196 -0.001812051 0.000841464 -0.002375330 0.001075858 0.001337551 0.001786731 0.003123212 -0.000741424 -0.002135558 -0.004489467 -0.002570575 -0.000012751 -0.002837796 0.000382682 -0.000537564 0.003864134 -0.003015897 -0.001427448 -0.000034808 0.000567189 0.001441332 0.009722191 0.002797932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.553580860142 -936.553615957295 -0.000035097153 -936.553616060987 -0.000000103692 -936.553616302592 -0.000000241605 -936.553616308624 -0.000000006032 -936.553616308949 -0.000000000325 -936.553616309046 -0.000000000096 -936.553616309 7 9.335006086561e+02 -4.050609412549e+03 1.265346238473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT42448.600S Fri May 5 11:20:04 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961523 -0.434906 -0.418933 -0.437207 -0.956134 0.604748 0.605527 0.416216 0.323354 -0.737844 0.318997 -0.755015 0.327276 0.446432 0.444016 -0.735880 0.321283 -0.719135 0.409351 -0.774465 0.417958 0.341132 -0.615006 0.316924 0.323971 -0.693496 0.311412 0.387899 -0.00000 -24.65788 -24.65788 -24.65576 -19.16780 -19.13842 -19.13803 -19.13540 -19.13286 -19.12632 -19.12136 -19.11876 -6.87695 -1.21481 -1.17192 -1.16923 -1.06816 -1.03256 -1.02945 -1.02097 -1.01601 -1.01292 -1.01008 -0.99751 -0.60195 -0.58734 -0.55143 -0.54879 -0.54603 -0.54070 -0.54032 -0.53244 -0.53089 -0.52311 -0.51152 -0.50493 -0.44568 -0.43496 -0.43467 -0.42796 -0.41883 -0.41839 -0.40855 -0.40644 -0.39995 -0.39480 -0.39159 -0.38102 -0.37936 -0.37325 -0.33966 -0.33730 -0.33321 -0.33238 -0.32523 -0.32406 -0.31648 -0.00570 0.01354 0.02570 0.03481 0.05218 0.06476 0.07419 0.08822 0.09155 0.10518 0.11639 0.12361 0.12959 0.13402 0.13501 0.14374 0.14759 0.15610 0.15985 0.16229 0.16880 0.17419 0.18103 0.18365 0.18684 0.18959 0.20339 0.20700 0.21062 0.21357 0.22335 0.22784 0.23428 0.23833 0.24699 0.24826 0.25606 0.25934 0.26543 0.26592 0.26896 0.27486 0.27781 0.28042 0.28876 0.29113 0.29442 0.30438 0.30857 0.31362 0.32284 0.32503 0.34000 0.35426 0.36025 0.36827 0.37476 0.38636 0.40064 0.41394 0.43517 0.44923 0.47100 0.47600 0.49656 0.49799 0.50314 0.51264 0.51895 0.52824 0.53169 0.54508 0.54992 0.55597 0.56231 0.57597 0.57688 0.59271 0.60663 0.61482 0.63601 0.64201 0.64815 0.67187 0.67997 0.68320 0.68454 0.75913 0.93044 0.94193 0.94875 0.95403 0.96080 0.96768 0.97603 0.99416 0.99721 1.00943 1.01249 1.01936 1.03779 1.04138 1.04560 1.05890 1.06382 1.06995 1.08234 1.09195 1.09929 1.10452 1.12580 1.12905 1.14342 1.16118 1.22236 1.24078 1.25621 1.26398 1.26958 1.28486 1.29521 1.30365 1.30793 1.32030 1.32374 1.33757 1.34468 1.35121 1.35949 1.36994 1.38095 1.38855 1.39362 1.40034 1.40510 1.41902 1.43295 1.43859 1.45811 1.47303 1.47596 1.48259 1.49439 1.51752 1.51958 1.54210 1.54807 1.57205 1.57962 1.58675 1.60741 1.61224 1.63168 1.63774 1.66209 1.69024 1.72230 1.72985 1.73888 1.74647 1.77203 1.79735 1.80651 1.84601 1.88449 1.96617 1.97855 2.01053 2.02583 2.03047 2.03957 2.05384 2.06219 2.10287 2.18362 2.19710 2.20838 2.22011 2.27304 2.29159 2.30758 2.34169 2.34932 2.37098 2.38672 2.40674 2.40814 2.46314 2.54602 2.58985 2.59838 2.61194 2.63875 2.68216 2.68974 2.71793 2.72609 2.72928 2.73827 2.76666 2.78296 2.83615 2.85105 2.88497 3.07480 3.08145 3.08965 3.09422 3.09514 3.11965 3.13259 3.14023 3.15488 3.16138 3.16213 3.16421 3.19436 3.20354 3.22126 3.26833 3.29013 3.29904 3.31321 3.32401 3.33038 3.34407 3.36535 3.45667 3.61358 3.67372 3.69786 3.70331 3.70689 3.72732 3.75179 3.77462 3.78572 3.79571 3.80152 3.81118 3.83055 3.83334 3.87550 3.88256 3.90288 3.90687 3.91277 3.91762 3.93052 3.93356 3.94504 3.95969 3.96259 4.08042 4.23391 4.24892 4.38169 4.64802 4.66224 4.97585 4.99141 4.99624 5.01059 5.01578 5.04011 5.05219 5.07676 5.34606 5.35774 5.37739 5.39539 5.41493 5.46401 5.48128 5.54832 5.61697 5.62442 5.64544 5.66360 5.67763 5.69344 5.70853 5.78089 6.29847 6.32649 6.35299 6.40455 6.43275 6.46807 6.48994 6.62984 6.68102 14.53935 49.86291 49.87763 49.88686 49.90709 49.90914 49.93461 49.94166 49.96274 66.82324 66.83094 66.84360 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981854 -0.435506 -0.411109 -0.433120 -0.919494 0.586965 0.621421 0.396378 0.320991 -0.754997 0.323090 -0.735534 0.326348 0.450556 0.428148 -0.730701 0.328542 -0.729955 0.407000 -0.784348 0.417918 0.357956 -0.664728 0.325066 0.333947 -0.712527 0.338639 0.367202 -0.00000 -4.86627947e-01 2.84057058e+00 -5.74093017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2369 7.2200 -1.4592 7.4691 -44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655 26.5993 -12.3709 -14.2284 -8.8490 6.7825 7.5655 -1.8517 29.9794 -27.1992 20.1051 44.9214 -28.3545 -23.9838 10.2422 17.6200 2.5238 -1732.7028 -912.8972 -653.5131 -248.4817 -60.3799 -54.0611 39.7676 55.6704 50.1401 -707.6037 -538.6858 -268.9106 64.7541 35.6653 -22.7938 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5536163 2.832E-9 4.205E-6 11.7894195,-1.037502,-10.7519175,-13.11319,9.5648268,1.6924434 C01 [X(B1F3H16O8)] 0.5186005 2.7241355 -0.9723015 -0.000001435 -0.000005740 0.000004231 0.000001878 0.000002248 -0.000004477 -0.000000086 -0.000001550 -0.000002264 0.000000979 0.000000287 0.000000453 0.000006705 0.000008835 -0.000000107 -0.000002291 -0.000000626 0.000002411 0.000002060 0.000000898 0.000001481 -0.000001191 -0.000000653 0.000002532 -0.000001845 -0.000003660 -0.000001927 0.000001695 -0.000000149 0.000002622 0.000001321 0.000003171 0.000003464 -0.000001863 0.000000014 0.000009117 -0.000000977 0.000001031 0.000010317 0.000004937 0.000003321 -0.000001170 0.000001923 0.000000999 0.000005866 -0.000002707 -0.000005091 0.000004030 -0.000004720 0.000001192 -0.000006123 -0.000002930 -0.000006816 0.000001819 -0.000004340 0.000000650 -0.000011534 0.000001900 0.000003356 -0.000004921 0.000004218 -0.000002230 -0.000003311 0.000002665 0.000003199 -0.000007320 -0.000003020 -0.000000461 0.000012055 -0.000000064 0.000000762 0.000004469 -0.000000963 -0.000002380 0.000002950 -0.000000051 -0.000005948 -0.000009112 -0.000000167 0.000000695 -0.000007682 -0.000001630 0.000004645 -0.000007869 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2148,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 8h2O-BF3/ CONF238 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2149,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; Optimization 8h2O-BF3/ CONF238 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 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF238/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 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 28 21 22 26 24 25 27 28 1.4025 1.41 1.4061 1.4912 1.0266 1.0303 1.533 1.512 0.9788 1.8295 0.9694 0.9664 0.9871 0.9662 0.9867 1.7373 1.7667 0.9652 1.8216 0.9813 1.8227 0.9879 0.9649 1.7547 0.9657 0.9709 0.9693 0.9834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 28 28 14 21 22 21 22 22 24 25 25 27 28 28 110.3145 110.4442 107.9446 109.3857 110.6512 108.0657 114.9046 116.0565 108.9513 108.8382 113.4173 105.0394 110.1414 102.9757 105.7072 105.2818 96.3807 110.0961 105.1289 93.7936 99.1403 82.6727 104.3718 129.6034 109.9367 120.4765 107.1319 111.5135 95.857 105.095 100.0145 95.515 103.3213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 18 6 7 8 14 15 19 21 28 6 7 8 14 15 19 21 28 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 26 25 9 3 1 1 1 1 1 25 9 3 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.5494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.2811 163.7016 180.8013 167.3094 177.621 171.1314 170.571 177.9667 177.8389 179.6982 174.1611 176.4111 187.9844 169.6551 187.7667 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 28 9 28 14 21 22 14 21 22 21 27 21 27 27 28 27 28 27 28 -176.5436 54.7315 62.6565 -66.0685 -57.0826 174.1924 94.0215 -23.5633 -38.3739 -155.9587 -89.0066 23.3356 44.1723 156.5145 107.9069 5.9323 -120.9018 -9.1573 -111.1319 122.034 112.9441 6.0237 -133.6296 119.4499 84.6327 -10.5111 -167.5247 97.3315 159.0867 -92.3868 35.9172 -90.0287 18.4979 146.8019 -94.6129 5.5785 10.7316 110.9229 -114.8309 -11.1236 -30.4532 73.2542 104.0427 -152.25 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00076 0.00111 0.00134 0.00209 0.00243 0.00277 0.00422 0.00521 0.00541 0.00614 0.00638 0.00762 0.00815 0.00897 0.00943 0.00980 0.01051 0.01134 0.01145 0.01187 0.01295 0.01313 0.01500 0.01551 0.01679 0.01743 0.01873 0.01927 0.02105 0.02330 0.02387 0.02539 0.02829 0.02914 0.03033 0.03522 0.03643 0.04202 0.04408 0.04689 0.05288 0.05745 0.06243 0.06558 0.06717 0.07653 0.07775 0.08250 0.09115 0.09273 0.09646 0.14618 0.17802 0.18610 0.20235 0.27626 0.28245 0.33216 0.34020 0.35189 0.39327 0.42804 0.44341 0.45077 0.45223 0.46071 0.47444 0.49816 0.50357 0.50490 0.52266 0.52325 0.52508 0.52637 0.52861 0.69692 1.62731 Angle between quadratic step and forces= 77.76 degrees. 1 2 0.00032190 0.00000013 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65035 2.66456 2.65705 2.81797 1.94004 1.94705 2.89697 2.85721 1.84969 3.45734 1.83185 1.82621 1.86534 1.82579 1.86453 3.28293 3.33859 1.82390 3.44241 1.85446 3.44433 1.86681 1.82335 3.31589 1.82490 1.83475 1.83179 1.85829 1.92535 1.92762 1.88399 1.90914 1.93123 1.88610 2.00546 2.02557 1.90156 1.89959 1.97950 1.83328 1.92233 1.79726 1.84494 1.83751 1.68216 1.92154 1.83485 1.63701 1.73033 1.44291 1.82163 2.26201 1.91876 2.10271 1.86980 1.94628 1.67302 1.83425 1.74558 1.66705 1.80330 3.09882 3.21631 2.85713 3.15558 2.92010 3.10007 2.98681 2.97702 3.10610 3.10387 3.13633 3.03968 3.07895 3.28095 2.96104 3.27715 -3.08127 0.95524 1.09356 -1.15311 -0.99628 3.04023 1.64098 -0.41126 -0.66975 -2.72199 -1.55346 0.40728 0.77095 2.73169 1.88333 0.10354 -2.11013 -0.15982 -1.93962 2.12990 1.97125 0.10513 -2.33228 2.08479 1.47712 -0.18345 -2.92386 1.69875 2.77659 -1.61245 0.62687 -1.57130 0.32285 2.56218 -1.65131 0.09736 0.18730 1.93597 -2.00418 -0.19414 -0.53151 1.27853 1.81589 -2.65726 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00013 0.00007 -0.00000 0.00006 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00006 0.00012 0.00000 -0.00026 0.00002 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00000 0.00003 0.00012 0.00017 0.00004 0.00008 0.00004 -0.00001 -0.00001 -0.00008 0.00091 0.00003 0.00014 -0.00011 0.00016 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00046 0.00000 -0.00002 0.00003 -0.00019 0.00001 -0.00007 0.00006 0.00001 -0.00006 0.00003 0.00008 0.00009 0.00013 0.00000 0.00003 -0.00004 0.00020 0.00003 -0.00016 -0.00001 -0.00017 -0.00022 -0.00022 -0.00021 -0.00021 -0.00020 -0.00020 0.00075 0.00050 0.00074 0.00049 0.00032 0.00036 0.00032 0.00035 -0.00040 -0.00050 -0.00033 -0.00069 -0.00079 -0.00062 -0.00026 -0.00017 -0.00016 -0.00007 0.00007 -0.00008 0.00023 0.00008 -0.00091 -0.00094 -0.00100 0.00006 0.00003 -0.00003 0.00010 0.00012 0.00015 0.00017 -0.00014 -0.00016 0.00002 0.00001 -0.00005 -0.00007 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00013 0.00007 -0.00000 0.00006 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00006 0.00012 0.00000 -0.00026 0.00002 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00000 0.00003 0.00012 0.00017 0.00004 0.00008 0.00004 -0.00001 -0.00001 -0.00008 0.00091 0.00003 0.00014 -0.00011 0.00016 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00046 0.00000 -0.00002 0.00003 -0.00019 0.00001 -0.00007 0.00006 0.00001 -0.00006 0.00003 0.00008 0.00009 0.00013 0.00000 0.00003 -0.00004 0.00020 0.00003 -0.00016 -0.00001 -0.00017 -0.00022 -0.00022 -0.00021 -0.00021 -0.00020 -0.00020 0.00075 0.00050 0.00074 0.00049 0.00032 0.00036 0.00032 0.00035 -0.00040 -0.00050 -0.00033 -0.00069 -0.00079 -0.00062 -0.00026 -0.00018 -0.00016 -0.00007 0.00007 -0.00008 0.00023 0.00008 -0.00091 -0.00094 -0.00100 0.00006 0.00003 -0.00003 0.00010 0.00012 0.00015 0.00017 -0.00014 -0.00016 0.00002 0.00001 -0.00005 -0.00007 2.65033 2.66455 2.65704 2.81803 1.94000 1.94703 2.89710 2.85728 1.84968 3.45740 1.83185 1.82621 1.86534 1.82579 1.86453 3.28299 3.33871 1.82390 3.44215 1.85448 3.44430 1.86681 1.82336 3.31592 1.82491 1.83476 1.83178 1.85831 1.92537 1.92765 1.88397 1.90915 1.93121 1.88609 2.00543 2.02556 1.90159 1.89970 1.97968 1.83332 1.92241 1.79730 1.84493 1.83751 1.68208 1.92245 1.83487 1.63715 1.73022 1.44307 1.82165 2.26196 1.91870 2.10267 1.86979 1.94582 1.67302 1.83423 1.74561 1.66686 1.80331 3.09875 3.21637 2.85715 3.15552 2.92013 3.10015 2.98690 2.97716 3.10611 3.10390 3.13629 3.03988 3.07898 3.28079 2.96103 3.27698 -3.08148 0.95503 1.09335 -1.15333 -0.99648 3.04003 1.64173 -0.41076 -0.66901 -2.72150 -1.55313 0.40764 0.77127 2.73204 1.88294 0.10304 -2.11046 -0.16052 -1.94041 2.12927 1.97099 0.10496 -2.33244 2.08472 1.47719 -0.18353 -2.92363 1.69883 2.77568 -1.61339 0.62588 -1.57124 0.32288 2.56215 -1.65121 0.09748 0.18745 1.93614 -2.00432 -0.19430 -0.53148 1.27853 1.81584 -2.65733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001542 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.987274e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 28 21 22 26 24 25 27 28 1.4025 1.41 1.4061 1.4912 1.0266 1.0303 1.533 1.512 0.9788 1.8295 0.9694 0.9664 0.9871 0.9662 0.9867 1.7373 1.7667 0.9652 1.8216 0.9813 1.8227 0.9879 0.9649 1.7547 0.9657 0.9709 0.9693 0.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 28 28 14 21 22 21 22 22 24 25 25 27 28 28 110.3145 110.4442 107.9446 109.3857 110.6512 108.0657 114.9046 116.0565 108.9513 108.8382 113.4173 105.0394 110.1414 102.9757 105.7072 105.2818 96.3807 110.0961 105.1289 93.7936 99.1403 82.6727 104.3718 129.6034 109.9367 120.4765 107.1319 111.5135 95.857 105.095 100.0145 95.515 103.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 6 7 8 14 15 19 21 28 6 7 8 14 15 19 21 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 25 9 3 1 1 1 1 1 25 9 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.2811 163.7016 180.8013 167.3094 177.621 171.1314 170.571 177.9667 177.8389 179.6982 174.1611 176.4111 187.9844 169.6551 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 28 9 28 14 21 22 14 21 22 21 27 21 27 27 28 27 28 27 -176.5436 54.7315 62.6565 -66.0685 -57.0826 174.1924 94.0215 -23.5633 -38.3739 -155.9587 -89.0066 23.3356 44.1723 156.5145 107.9069 5.9323 -120.9018 -9.1573 -111.1319 122.034 112.9441 6.0237 -133.6296 119.4499 84.6327 -10.5111 -167.5247 97.3315 159.0867 -92.3868 35.9172 -90.0287 18.4979 146.8019 -94.6129 5.5785 10.7316 110.9229 -114.8309 -11.1236 -30.4532 73.2542 104.0427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 915.2249465661 28 28 28 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) -0.0279167731 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402503 0.000000 1.410024 2.308311 0.000000 1.406050 2.306861 2.298103 0.000000 1.491206 2.340818 2.386413 2.345439 0.000000 2.137057 3.267522 2.709172 2.620798 1.026626 0.000000 2.152921 2.618340 2.750575 3.281620 1.030335 1.674097 0.000000 5.062089 4.846946 4.650707 6.463112 4.865740 5.385633 3.997978 0.000000 3.054192 3.308430 1.920674 4.163398 3.725089 4.122980 3.558566 3.379103 0.000000 3.512501 3.634597 3.830033 4.753746 2.540159 3.007881 1.511971 3.023196 3.940961 0.000000 3.933753 4.258340 3.943411 5.178320 2.995301 3.217076 2.040482 2.764165 3.815169 0.966390 0.000000 3.448272 4.717482 3.708600 3.537930 2.558712 1.533011 3.078241 6.449422 5.088442 4.149664 4.101349 0.000000 3.873431 5.154607 3.805267 4.149750 3.045462 2.074520 3.348851 6.187467 4.898728 4.189241 3.917474 0.966167 0.000000 3.729498 3.518416 3.972657 5.064564 3.091558 3.742705 2.108720 2.356811 3.746422 0.987098 1.550266 4.999302 5.033753 0.000000 3.428818 4.781350 3.631285 3.173787 2.928108 2.000725 3.654880 7.025660 5.201239 4.889899 4.880885 0.986669 1.556645 5.661128 0.000000 5.278295 5.279054 4.636392 6.641617 5.107375 5.477144 4.303813 0.978813 3.199319 3.448476 2.942403 6.367181 5.971334 3.002053 6.916524 0.000000 6.166454 6.091743 5.462706 7.524796 6.061604 6.437811 5.258315 1.545191 3.856783 4.350098 3.846434 7.300613 6.865127 3.833391 7.838229 0.965168 0.000000 3.918784 3.939578 2.870077 5.062398 4.548530 4.998501 4.242120 3.024016 0.969373 4.343058 4.167639 5.978818 5.734931 3.968514 6.139876 2.797396 3.261811 0.000000 4.260329 4.297705 3.334770 5.522749 4.579596 4.998990 4.074033 2.161661 1.548957 3.856334 3.552915 5.955049 5.636638 3.454181 6.264798 1.821645 2.336269 0.981340 0.000000 4.645147 4.008162 4.710870 6.008765 4.467590 5.246076 3.618289 1.829545 3.931736 2.721427 3.065426 6.576260 6.580892 1.737252 7.137674 2.782606 3.294952 3.766359 3.256932 0.000000 4.262436 3.452741 4.294382 5.583197 4.401328 5.259494 3.717697 2.284808 3.498083 3.200900 3.605816 6.661211 6.718740 2.272512 7.101004 3.123222 3.617395 3.309666 3.039769 0.987872 0.000000 5.394307 4.620375 5.590991 6.712177 5.164845 5.977030 4.311730 2.555164 4.867484 3.333144 3.757830 7.328103 7.380333 2.376838 7.920240 3.533935 3.894878 4.661308 4.160500 0.964878 1.571127 0.000000 3.701877 5.001013 3.837443 2.854448 3.862981 3.241792 4.779174 8.045107 5.592239 6.180813 6.262440 2.736633 3.201402 6.804025 1.766707 7.935163 8.823046 6.553391 6.924382 8.074154 7.835291 8.875799 0.000000 4.359666 5.574897 4.686661 3.337179 4.442971 3.827044 5.399593 8.871051 6.497435 6.823989 6.969468 3.236379 3.820698 7.478955 2.303291 8.806279 9.710320 7.462552 7.833243 8.791354 8.559161 9.549946 0.965696 0.000000 2.923244 4.142177 3.223639 1.920002 3.322662 2.934629 4.296857 7.588404 5.084247 5.765331 5.960542 2.921921 3.489388 6.296017 2.100953 7.565773 8.457385 6.045644 6.475100 7.465002 7.152084 8.242011 0.970910 1.537393 0.000000 3.843091 2.881730 3.717096 4.971961 4.566736 5.447710 4.235343 3.483698 2.966749 4.303190 4.696546 6.855758 6.971192 3.574721 7.059645 4.026712 4.480133 2.791564 3.071346 2.726093 1.754693 3.260132 7.400512 8.132459 6.624182 0.000000 3.034244 1.946888 3.157714 4.094365 3.850648 4.772649 3.672297 3.928336 2.944524 4.028233 4.537403 6.218244 6.441221 3.448280 6.372385 4.462400 5.063463 3.083652 3.442414 3.032234 2.147121 3.594642 6.647685 7.328123 5.828921 0.969341 0.000000 3.737149 3.105778 3.261023 4.910146 4.487505 5.247460 4.156993 3.121120 2.120279 4.238846 4.442662 6.542504 6.541130 3.596506 6.726400 3.449059 3.901243 1.822663 2.203042 2.919311 2.092277 3.640516 7.076039 7.879538 6.372573 0.983367 1.531632 0.000000 BF3H16O8 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1035,-.8108,-.386;.1783,-1.5647,-1.1227;.718,-.751,.969;2.3864,-1.3783,-.4816;1.1574,.5566,-.9783;1.8477,1.1856,-.5519;.2572,1.0516,-1.0568;-3.446,1.2506,.4366;-.9978,-.6214,1.8223;-1.0013,1.8715,-1.23;-1.1142,2.4374,-.4549;2.9391,2.0748,.055;2.5898,2.5585,.8149;-1.8227,1.3255,-1.2704;3.5776,1.4201,.4256;-3.2759,1.5736,1.3447;-4.1425,1.6108,1.768;-1.9141,-.7459,2.1134;-2.3635,.1036,1.9148;-3.3032,.4204,-1.1875;-3.1096,-.5224,-.9647;-3.9166,.4162,-1.9322;4.4846,-.0206,.8977;5.3245,-.081,.4249;3.8989,-.6559,.4548;-2.538,-2.0348,-.2829;-1.6461,-2.064,-.6615;-2.3886,-1.6801,.622; 0.8104647 0.3319171 0.3050820 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= 360 RedAO= T EigKep= 2.21D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.553616309079 -936.553616309 1 9.335005981997e+02 -4.050609414371e+03 1.265346250751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.94D+01 1.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D+00 1.38D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.46D-02 2.01D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 7.33D-05 1.01D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.36D-07 3.72D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.65D-10 1.34D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.50D-13 4.38D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.77D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.567 -2.017 103.848 2.833 1.906 98.675 102.228 -1.888 96.408 1.936 3.180 93.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6552.900S Fri May 5 11:33:45 2023 -24.65788 -24.65788 -24.65576 -19.16780 -19.13842 -19.13803 -19.13540 -19.13286 -19.12632 -19.12136 -19.11876 -6.87695 -1.21481 -1.17192 -1.16923 -1.06816 -1.03256 -1.02945 -1.02097 -1.01601 -1.01292 -1.01008 -0.99751 -0.60195 -0.58734 -0.55143 -0.54879 -0.54603 -0.54070 -0.54032 -0.53244 -0.53089 -0.52311 -0.51152 -0.50493 -0.44568 -0.43496 -0.43467 -0.42796 -0.41883 -0.41839 -0.40855 -0.40644 -0.39995 -0.39480 -0.39159 -0.38102 -0.37936 -0.37325 -0.33966 -0.33730 -0.33321 -0.33238 -0.32523 -0.32406 -0.31648 -0.00570 0.01354 0.02570 0.03481 0.05218 0.06476 0.07419 0.08822 0.09155 0.10518 0.11639 0.12361 0.12959 0.13402 0.13501 0.14374 0.14759 0.15610 0.15985 0.16229 0.16880 0.17419 0.18103 0.18365 0.18684 0.18959 0.20339 0.20700 0.21062 0.21357 0.22335 0.22784 0.23428 0.23833 0.24699 0.24826 0.25606 0.25934 0.26543 0.26592 0.26896 0.27486 0.27781 0.28042 0.28876 0.29113 0.29442 0.30438 0.30857 0.31362 0.32284 0.32503 0.34000 0.35426 0.36025 0.36827 0.37476 0.38636 0.40064 0.41394 0.43517 0.44923 0.47100 0.47600 0.49656 0.49799 0.50314 0.51264 0.51895 0.52824 0.53169 0.54508 0.54992 0.55597 0.56231 0.57597 0.57688 0.59271 0.60663 0.61482 0.63601 0.64201 0.64815 0.67187 0.67997 0.68320 0.68454 0.75913 0.93044 0.94193 0.94875 0.95403 0.96080 0.96768 0.97603 0.99416 0.99721 1.00943 1.01249 1.01936 1.03779 1.04138 1.04560 1.05890 1.06382 1.06995 1.08234 1.09195 1.09929 1.10452 1.12580 1.12905 1.14342 1.16118 1.22236 1.24078 1.25621 1.26398 1.26958 1.28486 1.29521 1.30365 1.30793 1.32030 1.32374 1.33757 1.34468 1.35121 1.35949 1.36994 1.38095 1.38855 1.39362 1.40034 1.40510 1.41902 1.43295 1.43859 1.45811 1.47303 1.47596 1.48259 1.49439 1.51752 1.51958 1.54210 1.54807 1.57205 1.57962 1.58675 1.60741 1.61224 1.63168 1.63774 1.66209 1.69024 1.72230 1.72985 1.73888 1.74647 1.77203 1.79735 1.80651 1.84601 1.88449 1.96617 1.97855 2.01053 2.02583 2.03047 2.03957 2.05384 2.06219 2.10287 2.18362 2.19710 2.20838 2.22011 2.27304 2.29159 2.30758 2.34169 2.34932 2.37098 2.38672 2.40674 2.40814 2.46314 2.54602 2.58985 2.59838 2.61194 2.63875 2.68216 2.68974 2.71793 2.72609 2.72928 2.73827 2.76666 2.78296 2.83615 2.85105 2.88497 3.07480 3.08145 3.08965 3.09422 3.09514 3.11965 3.13259 3.14023 3.15488 3.16138 3.16213 3.16421 3.19436 3.20354 3.22126 3.26833 3.29013 3.29904 3.31321 3.32401 3.33038 3.34407 3.36535 3.45667 3.61358 3.67373 3.69786 3.70331 3.70689 3.72732 3.75179 3.77462 3.78572 3.79571 3.80152 3.81118 3.83055 3.83334 3.87550 3.88256 3.90288 3.90687 3.91277 3.91762 3.93052 3.93356 3.94504 3.95969 3.96259 4.08042 4.23391 4.24892 4.38169 4.64802 4.66224 4.97585 4.99141 4.99624 5.01059 5.01578 5.04011 5.05219 5.07676 5.34606 5.35774 5.37739 5.39539 5.41493 5.46401 5.48128 5.54832 5.61697 5.62442 5.64544 5.66360 5.67763 5.69344 5.70853 5.78089 6.29847 6.32649 6.35299 6.40455 6.43275 6.46807 6.48994 6.62984 6.68102 14.53935 49.86291 49.87763 49.88686 49.90709 49.90914 49.93461 49.94166 49.96274 66.82324 66.83094 66.84360 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981854 -0.435506 -0.411109 -0.433120 -0.919494 0.586965 0.621421 0.396378 0.320991 -0.754997 0.323090 -0.735534 0.326348 0.450556 0.428148 -0.730701 0.328542 -0.729955 0.407000 -0.784348 0.417918 0.357956 -0.664727 0.325066 0.333947 -0.712528 0.338639 0.367202 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.981854 -0.435506 -0.411109 -0.433120 0.288892 0.018649 0.018962 -0.005781 -0.001964 -0.008474 -0.005715 -0.006687 -0.00000 -4.86627619e-01 2.84057108e+00 -5.74093318e-01 1.08566635e+02 -2.01711537e+00 1.03848432e+02 2.83261126e+00 1.90576123e+00 9.86746479e+01 -11.1422 -0.0009 -0.0006 0.0010 7.9729 15.4424 23.8470 33.1906 34.6084 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2734 32.8065 33.7194 35.2793 44.0338 52.0256 70.1076 77.0077 84.1327 104.8625 114.3473 130.9860 146.6576 173.4877 198.1549 203.4381 216.8858 220.9128 235.3057 242.6796 244.6437 250.7501 256.8391 286.1967 310.6399 322.2691 348.8162 364.1518 375.4098 378.7183 392.4086 452.3020 462.3914 471.5316 491.5454 499.3667 502.1749 509.8399 526.5780 539.9500 584.2753 620.1753 730.2002 741.7137 756.2526 826.6512 850.4315 876.0967 945.6975 993.2085 1001.3675 1030.8627 1112.4575 1323.0550 1596.2502 1601.8327 1608.4609 1618.6476 1621.5590 1648.4901 1659.4057 1762.8654 2486.0326 2654.2421 3306.0032 3370.7700 3372.4317 3430.5376 3476.1263 3538.8037 3707.9467 3741.5734 3747.2000 3812.6257 3816.0144 3829.0757 3832.1741 3836.5791 5.6523 6.6513 6.2051 6.1020 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2149,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF238 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 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 915.2249465661 28 28 28 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) -0.0279167731 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402503 0.000000 1.410024 2.308311 0.000000 1.406050 2.306861 2.298103 0.000000 1.491206 2.340818 2.386413 2.345439 0.000000 2.137057 3.267522 2.709172 2.620798 1.026626 0.000000 2.152921 2.618340 2.750575 3.281620 1.030335 1.674097 0.000000 5.062089 4.846946 4.650707 6.463112 4.865740 5.385633 3.997978 0.000000 3.054192 3.308430 1.920674 4.163398 3.725089 4.122980 3.558566 3.379103 0.000000 3.512501 3.634597 3.830033 4.753746 2.540159 3.007881 1.511971 3.023196 3.940961 0.000000 3.933753 4.258340 3.943411 5.178320 2.995301 3.217076 2.040482 2.764165 3.815169 0.966390 0.000000 3.448272 4.717482 3.708600 3.537930 2.558712 1.533011 3.078241 6.449422 5.088442 4.149664 4.101349 0.000000 3.873431 5.154607 3.805267 4.149750 3.045462 2.074520 3.348851 6.187467 4.898728 4.189241 3.917474 0.966167 0.000000 3.729498 3.518416 3.972657 5.064564 3.091558 3.742705 2.108720 2.356811 3.746422 0.987098 1.550266 4.999302 5.033753 0.000000 3.428818 4.781350 3.631285 3.173787 2.928108 2.000725 3.654880 7.025660 5.201239 4.889899 4.880885 0.986669 1.556645 5.661128 0.000000 5.278295 5.279054 4.636392 6.641617 5.107375 5.477144 4.303813 0.978813 3.199319 3.448476 2.942403 6.367181 5.971334 3.002053 6.916524 0.000000 6.166454 6.091743 5.462706 7.524796 6.061604 6.437811 5.258315 1.545191 3.856783 4.350098 3.846434 7.300613 6.865127 3.833391 7.838229 0.965168 0.000000 3.918784 3.939578 2.870077 5.062398 4.548530 4.998501 4.242120 3.024016 0.969373 4.343058 4.167639 5.978818 5.734931 3.968514 6.139876 2.797396 3.261811 0.000000 4.260329 4.297705 3.334770 5.522749 4.579596 4.998990 4.074033 2.161661 1.548957 3.856334 3.552915 5.955049 5.636638 3.454181 6.264798 1.821645 2.336269 0.981340 0.000000 4.645147 4.008162 4.710870 6.008765 4.467590 5.246076 3.618289 1.829545 3.931736 2.721427 3.065426 6.576260 6.580892 1.737252 7.137674 2.782606 3.294952 3.766359 3.256932 0.000000 4.262436 3.452741 4.294382 5.583197 4.401328 5.259494 3.717697 2.284808 3.498083 3.200900 3.605816 6.661211 6.718740 2.272512 7.101004 3.123222 3.617395 3.309666 3.039769 0.987872 0.000000 5.394307 4.620375 5.590991 6.712177 5.164845 5.977030 4.311730 2.555164 4.867484 3.333144 3.757830 7.328103 7.380333 2.376838 7.920240 3.533935 3.894878 4.661308 4.160500 0.964878 1.571127 0.000000 3.701877 5.001013 3.837443 2.854448 3.862981 3.241792 4.779174 8.045107 5.592239 6.180813 6.262440 2.736633 3.201402 6.804025 1.766707 7.935163 8.823046 6.553391 6.924382 8.074154 7.835291 8.875799 0.000000 4.359666 5.574897 4.686661 3.337179 4.442971 3.827044 5.399593 8.871051 6.497435 6.823989 6.969468 3.236379 3.820698 7.478955 2.303291 8.806279 9.710320 7.462552 7.833243 8.791354 8.559161 9.549946 0.965696 0.000000 2.923244 4.142177 3.223639 1.920002 3.322662 2.934629 4.296857 7.588404 5.084247 5.765331 5.960542 2.921921 3.489388 6.296017 2.100953 7.565773 8.457385 6.045644 6.475100 7.465002 7.152084 8.242011 0.970910 1.537393 0.000000 3.843091 2.881730 3.717096 4.971961 4.566736 5.447710 4.235343 3.483698 2.966749 4.303190 4.696546 6.855758 6.971192 3.574721 7.059645 4.026712 4.480133 2.791564 3.071346 2.726093 1.754693 3.260132 7.400512 8.132459 6.624182 0.000000 3.034244 1.946888 3.157714 4.094365 3.850648 4.772649 3.672297 3.928336 2.944524 4.028233 4.537403 6.218244 6.441221 3.448280 6.372385 4.462400 5.063463 3.083652 3.442414 3.032234 2.147121 3.594642 6.647685 7.328123 5.828921 0.969341 0.000000 3.737149 3.105778 3.261023 4.910146 4.487505 5.247460 4.156993 3.121120 2.120279 4.238846 4.442662 6.542504 6.541130 3.596506 6.726400 3.449059 3.901243 1.822663 2.203042 2.919311 2.092277 3.640516 7.076039 7.879538 6.372573 0.983367 1.531632 0.000000 BF3H16O8 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1035,-.8108,-.386;.1783,-1.5647,-1.1227;.718,-.751,.969;2.3864,-1.3783,-.4816;1.1574,.5566,-.9783;1.8477,1.1856,-.5519;.2572,1.0516,-1.0568;-3.446,1.2506,.4366;-.9978,-.6214,1.8223;-1.0013,1.8715,-1.23;-1.1142,2.4374,-.4549;2.9391,2.0748,.055;2.5898,2.5585,.8149;-1.8227,1.3255,-1.2704;3.5776,1.4201,.4256;-3.2759,1.5736,1.3447;-4.1425,1.6108,1.768;-1.9141,-.7459,2.1134;-2.3635,.1036,1.9148;-3.3032,.4204,-1.1875;-3.1096,-.5224,-.9647;-3.9166,.4162,-1.9322;4.4846,-.0206,.8977;5.3245,-.081,.4249;3.8989,-.6559,.4548;-2.538,-2.0348,-.2829;-1.6461,-2.064,-.6615;-2.3886,-1.6801,.622; 0.8104647 0.3319171 0.3050820 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= 360 RedAO= T EigKep= 2.21D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.553616309039 -936.553616309 1 9.335006125607e+02 -4.050609417543e+03 1.265346239563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT98.200S Fri May 5 11:33:58 2023 -24.65788 -24.65788 -24.65576 -19.16781 -19.13842 -19.13803 -19.13540 -19.13286 -19.12632 -19.12136 -19.11876 -6.87695 -1.21481 -1.17192 -1.16923 -1.06816 -1.03256 -1.02945 -1.02097 -1.01601 -1.01292 -1.01008 -0.99751 -0.60195 -0.58734 -0.55143 -0.54879 -0.54603 -0.54070 -0.54032 -0.53244 -0.53089 -0.52311 -0.51152 -0.50493 -0.44568 -0.43496 -0.43467 -0.42796 -0.41883 -0.41839 -0.40855 -0.40644 -0.39995 -0.39480 -0.39159 -0.38102 -0.37936 -0.37325 -0.33966 -0.33730 -0.33321 -0.33238 -0.32523 -0.32406 -0.31648 -0.00570 0.01354 0.02570 0.03481 0.05218 0.06476 0.07419 0.08822 0.09155 0.10518 0.11639 0.12361 0.12959 0.13402 0.13501 0.14374 0.14759 0.15610 0.15985 0.16229 0.16880 0.17419 0.18103 0.18365 0.18684 0.18959 0.20339 0.20700 0.21062 0.21357 0.22335 0.22784 0.23428 0.23833 0.24699 0.24826 0.25606 0.25934 0.26543 0.26592 0.26896 0.27486 0.27781 0.28042 0.28876 0.29113 0.29442 0.30438 0.30857 0.31362 0.32284 0.32503 0.34000 0.35426 0.36025 0.36827 0.37476 0.38636 0.40064 0.41394 0.43517 0.44923 0.47100 0.47600 0.49656 0.49799 0.50314 0.51264 0.51895 0.52824 0.53169 0.54508 0.54992 0.55597 0.56231 0.57597 0.57688 0.59271 0.60663 0.61482 0.63601 0.64201 0.64815 0.67187 0.67997 0.68320 0.68454 0.75913 0.93044 0.94193 0.94875 0.95403 0.96080 0.96768 0.97603 0.99416 0.99721 1.00943 1.01249 1.01936 1.03779 1.04138 1.04560 1.05890 1.06382 1.06995 1.08234 1.09195 1.09929 1.10452 1.12580 1.12905 1.14342 1.16118 1.22236 1.24078 1.25621 1.26398 1.26958 1.28486 1.29521 1.30365 1.30793 1.32030 1.32374 1.33757 1.34468 1.35121 1.35949 1.36994 1.38095 1.38855 1.39362 1.40034 1.40510 1.41902 1.43295 1.43859 1.45811 1.47303 1.47596 1.48259 1.49439 1.51752 1.51958 1.54210 1.54807 1.57205 1.57962 1.58675 1.60741 1.61224 1.63168 1.63774 1.66209 1.69024 1.72230 1.72985 1.73888 1.74647 1.77203 1.79735 1.80651 1.84601 1.88449 1.96617 1.97855 2.01053 2.02583 2.03047 2.03957 2.05384 2.06219 2.10287 2.18362 2.19710 2.20838 2.22011 2.27304 2.29159 2.30758 2.34169 2.34932 2.37098 2.38672 2.40674 2.40814 2.46314 2.54602 2.58985 2.59838 2.61194 2.63875 2.68216 2.68974 2.71793 2.72609 2.72928 2.73827 2.76666 2.78296 2.83615 2.85105 2.88497 3.07480 3.08145 3.08965 3.09422 3.09514 3.11965 3.13259 3.14023 3.15488 3.16138 3.16213 3.16421 3.19436 3.20354 3.22126 3.26833 3.29013 3.29904 3.31321 3.32401 3.33038 3.34407 3.36535 3.45667 3.61358 3.67372 3.69786 3.70331 3.70689 3.72732 3.75179 3.77462 3.78572 3.79571 3.80152 3.81118 3.83055 3.83334 3.87550 3.88256 3.90288 3.90687 3.91277 3.91762 3.93052 3.93356 3.94504 3.95969 3.96259 4.08042 4.23391 4.24892 4.38169 4.64802 4.66224 4.97585 4.99141 4.99624 5.01059 5.01578 5.04011 5.05219 5.07676 5.34606 5.35774 5.37739 5.39539 5.41493 5.46401 5.48128 5.54832 5.61697 5.62442 5.64544 5.66360 5.67763 5.69344 5.70853 5.78089 6.29847 6.32649 6.35299 6.40455 6.43275 6.46807 6.48994 6.62984 6.68102 14.53935 49.86291 49.87763 49.88686 49.90709 49.90914 49.93461 49.94166 49.96274 66.82324 66.83094 66.84360 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981854 -0.435506 -0.411109 -0.433120 -0.919495 0.586965 0.621421 0.396378 0.320991 -0.754997 0.323090 -0.735534 0.326348 0.450556 0.428148 -0.730701 0.328542 -0.729955 0.407000 -0.784349 0.417918 0.357956 -0.664728 0.325066 0.333947 -0.712527 0.338639 0.367202 -0.00000 -1.2369 7.2200 -1.4592 7.4691 -44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655 26.5993 -12.3709 -14.2284 -8.8490 6.7825 7.5655 -1.8517 29.9794 -27.1992 20.1051 44.9214 -28.3545 -23.9838 10.2422 17.6200 2.5238 -1732.7025 -912.8972 -653.5131 -248.4816 -60.3799 -54.0611 39.7676 55.6704 50.1401 -707.6037 -538.6857 -268.9106 64.7541 35.6653 -22.7938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5536163 RMSD=3.284e-09 Dipole=0.5186003,2.7241351,-0.9723013 Quadrupole=11.7894217,-1.0375032,-10.7519185,-13.1131887,9.5648264,1.6924442 PG=C01 [X(B1F3H16O8)] 0 0.7300797093 -1.1891082299 -0.2133832518 0 -0.3656731323 -1.6998174723 -0.9243803742 0 0.3353730049 -0.8049735552 1.0846209557 0 1.7503706896 -2.1525245737 -0.1249921433 0 1.2630322967 -0.0191122991 -0.9688733217 0 2.1076278997 0.4056295148 -0.5686074767 0 0.5852234235 0.7255653227 -1.1870934776 0 -2.8902378471 2.3454431136 -0.0552832524 0 -1.2685414638 0.0045463376 1.7636830825 0 -0.3169996664 1.8764199718 -1.5712574358 0 -0.2628185771 2.5571202223 -0.8874297085 0 3.4102208726 0.9689044474 0.0111311975 0 3.2148497969 1.6479476968 0.6700769916 0 -1.2718869716 1.6296440969 -1.6119242047 0 3.7768467258 0.2045025465 0.5158993442 0 -2.6564371643 2.7266986056 0.8153814624 0 -3.4756984475 3.108085573 1.1543566205 0 -2.1837637738 0.231530924 1.9884732528 0 -2.3136877615 1.1415874345 1.6450406528 0 -2.9724705403 1.2816494235 -1.5414921616 0 -3.1156064455 0.3718430812 -1.1842023572 0 -3.5225660657 1.3673276878 -2.3295552235 0 4.1281927897 -1.3661587074 1.2444829833 0 4.9164286268 -1.7677987432 0.8572647119 0 3.3805607542 -1.8334623933 0.8378618475 0 -3.1120828368 -1.1246690967 -0.2680228142 0 -2.268022046 -1.5001044033 -0.5616742145 0 -2.8869888563 -0.7074893376 0.593548446 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2149,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF238 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 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 915.2249465661 28 28 28 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) -0.0279167731 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402503 0.000000 1.410024 2.308311 0.000000 1.406050 2.306861 2.298103 0.000000 1.491206 2.340818 2.386413 2.345439 0.000000 2.137057 3.267522 2.709172 2.620798 1.026626 0.000000 2.152921 2.618340 2.750575 3.281620 1.030335 1.674097 0.000000 5.062089 4.846946 4.650707 6.463112 4.865740 5.385633 3.997978 0.000000 3.054192 3.308430 1.920674 4.163398 3.725089 4.122980 3.558566 3.379103 0.000000 3.512501 3.634597 3.830033 4.753746 2.540159 3.007881 1.511971 3.023196 3.940961 0.000000 3.933753 4.258340 3.943411 5.178320 2.995301 3.217076 2.040482 2.764165 3.815169 0.966390 0.000000 3.448272 4.717482 3.708600 3.537930 2.558712 1.533011 3.078241 6.449422 5.088442 4.149664 4.101349 0.000000 3.873431 5.154607 3.805267 4.149750 3.045462 2.074520 3.348851 6.187467 4.898728 4.189241 3.917474 0.966167 0.000000 3.729498 3.518416 3.972657 5.064564 3.091558 3.742705 2.108720 2.356811 3.746422 0.987098 1.550266 4.999302 5.033753 0.000000 3.428818 4.781350 3.631285 3.173787 2.928108 2.000725 3.654880 7.025660 5.201239 4.889899 4.880885 0.986669 1.556645 5.661128 0.000000 5.278295 5.279054 4.636392 6.641617 5.107375 5.477144 4.303813 0.978813 3.199319 3.448476 2.942403 6.367181 5.971334 3.002053 6.916524 0.000000 6.166454 6.091743 5.462706 7.524796 6.061604 6.437811 5.258315 1.545191 3.856783 4.350098 3.846434 7.300613 6.865127 3.833391 7.838229 0.965168 0.000000 3.918784 3.939578 2.870077 5.062398 4.548530 4.998501 4.242120 3.024016 0.969373 4.343058 4.167639 5.978818 5.734931 3.968514 6.139876 2.797396 3.261811 0.000000 4.260329 4.297705 3.334770 5.522749 4.579596 4.998990 4.074033 2.161661 1.548957 3.856334 3.552915 5.955049 5.636638 3.454181 6.264798 1.821645 2.336269 0.981340 0.000000 4.645147 4.008162 4.710870 6.008765 4.467590 5.246076 3.618289 1.829545 3.931736 2.721427 3.065426 6.576260 6.580892 1.737252 7.137674 2.782606 3.294952 3.766359 3.256932 0.000000 4.262436 3.452741 4.294382 5.583197 4.401328 5.259494 3.717697 2.284808 3.498083 3.200900 3.605816 6.661211 6.718740 2.272512 7.101004 3.123222 3.617395 3.309666 3.039769 0.987872 0.000000 5.394307 4.620375 5.590991 6.712177 5.164845 5.977030 4.311730 2.555164 4.867484 3.333144 3.757830 7.328103 7.380333 2.376838 7.920240 3.533935 3.894878 4.661308 4.160500 0.964878 1.571127 0.000000 3.701877 5.001013 3.837443 2.854448 3.862981 3.241792 4.779174 8.045107 5.592239 6.180813 6.262440 2.736633 3.201402 6.804025 1.766707 7.935163 8.823046 6.553391 6.924382 8.074154 7.835291 8.875799 0.000000 4.359666 5.574897 4.686661 3.337179 4.442971 3.827044 5.399593 8.871051 6.497435 6.823989 6.969468 3.236379 3.820698 7.478955 2.303291 8.806279 9.710320 7.462552 7.833243 8.791354 8.559161 9.549946 0.965696 0.000000 2.923244 4.142177 3.223639 1.920002 3.322662 2.934629 4.296857 7.588404 5.084247 5.765331 5.960542 2.921921 3.489388 6.296017 2.100953 7.565773 8.457385 6.045644 6.475100 7.465002 7.152084 8.242011 0.970910 1.537393 0.000000 3.843091 2.881730 3.717096 4.971961 4.566736 5.447710 4.235343 3.483698 2.966749 4.303190 4.696546 6.855758 6.971192 3.574721 7.059645 4.026712 4.480133 2.791564 3.071346 2.726093 1.754693 3.260132 7.400512 8.132459 6.624182 0.000000 3.034244 1.946888 3.157714 4.094365 3.850648 4.772649 3.672297 3.928336 2.944524 4.028233 4.537403 6.218244 6.441221 3.448280 6.372385 4.462400 5.063463 3.083652 3.442414 3.032234 2.147121 3.594642 6.647685 7.328123 5.828921 0.969341 0.000000 3.737149 3.105778 3.261023 4.910146 4.487505 5.247460 4.156993 3.121120 2.120279 4.238846 4.442662 6.542504 6.541130 3.596506 6.726400 3.449059 3.901243 1.822663 2.203042 2.919311 2.092277 3.640516 7.076039 7.879538 6.372573 0.983367 1.531632 0.000000 BF3H16O8 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1035,-.8108,-.386;.1783,-1.5647,-1.1227;.718,-.751,.969;2.3864,-1.3783,-.4816;1.1574,.5566,-.9783;1.8477,1.1856,-.5519;.2572,1.0516,-1.0568;-3.446,1.2506,.4366;-.9978,-.6214,1.8223;-1.0013,1.8715,-1.23;-1.1142,2.4374,-.4549;2.9391,2.0748,.055;2.5898,2.5585,.8149;-1.8227,1.3255,-1.2704;3.5776,1.4201,.4256;-3.2759,1.5736,1.3447;-4.1425,1.6108,1.768;-1.9141,-.7459,2.1134;-2.3635,.1036,1.9148;-3.3032,.4204,-1.1875;-3.1096,-.5224,-.9647;-3.9166,.4162,-1.9322;4.4846,-.0206,.8977;5.3245,-.081,.4249;3.8989,-.6559,.4548;-2.538,-2.0348,-.2829;-1.6461,-2.064,-.6615;-2.3886,-1.6801,.622; 0.8104647 0.3319171 0.3050820 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= 360 RedAO= T EigKep= 2.21D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.553616309039 -936.553616309 1 9.335006125607e+02 -4.050609417543e+03 1.265346239563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. 1 Singlet-A 7.6720 161.61 0.0410 0.000 56 57 0.66802 56 58 -0.17850 56 60 0.10340 -936.271675999 2 Singlet-A 7.8761 157.42 0.0352 0.000 54 57 -0.21079 55 57 0.61856 55 58 -0.20936 3 Singlet-A 7.8926 157.09 0.0657 0.000 54 57 0.60843 54 58 -0.23559 55 57 0.20389 4 Singlet-A 8.0338 154.33 0.0711 0.000 53 57 0.60133 53 58 0.34788 5 Singlet-A 8.0914 153.23 0.0776 0.000 52 57 0.62744 52 58 -0.27111 6 Singlet-A 8.1508 152.11 0.0641 0.000 50 58 -0.14978 51 57 0.65832 51 59 0.11619 7 Singlet-A 8.2162 150.90 0.0425 0.000 50 57 0.66147 50 59 0.10433 51 58 -0.17443 8 Singlet-A 8.3983 147.63 0.0111 0.000 56 57 0.19630 56 58 0.66585 9 Singlet-A 8.5812 144.48 0.0356 0.000 55 57 0.25276 55 58 0.59022 55 59 0.11467 56 59 0.20144 10 Singlet-A 8.6094 144.01 0.0084 0.000 54 57 0.26786 54 58 0.60415 54 61 -0.16149 55 58 -0.13708 11 Singlet-A 8.6677 143.04 0.0028 0.000 55 58 -0.20846 56 59 0.63765 56 60 -0.11207 12 Singlet-A 8.7002 142.51 0.0134 0.000 53 57 -0.35562 53 58 0.57950 53 61 0.13019 13 Singlet-A 8.8043 140.82 0.0204 0.000 52 57 0.29450 52 58 0.59379 52 61 -0.12469 52 62 0.10557 56 60 0.10473 14 Singlet-A 8.8436 140.20 0.0135 0.000 54 59 -0.10108 55 58 -0.13938 55 59 0.42739 56 60 0.49515 15 Singlet-A 8.8567 139.99 0.0013 0.000 55 59 0.50205 56 59 -0.14732 56 60 -0.42776 16 Singlet-A 8.8748 139.70 0.0112 0.000 49 57 0.17589 50 57 0.19171 51 58 0.63543 17 Singlet-A 8.9408 138.67 0.0009 0.000 50 58 0.66211 51 57 0.17191 18 Singlet-A 8.9877 137.95 0.0006 0.000 54 59 0.66229 54 62 0.11208 19 Singlet-A 9.1046 136.18 0.0047 0.000 54 60 -0.12622 55 60 0.66170 20 Singlet-A 9.1084 136.12 0.0120 0.000 49 57 -0.15815 50 59 0.14124 51 58 0.10084 51 59 -0.16154 53 59 0.60011 55 60 0.12714 PT4424.600S Fri May 5 11:43:12 2023 -24.65788 -24.65788 -24.65576 -19.16781 -19.13842 -19.13803 -19.13540 -19.13286 -19.12632 -19.12136 -19.11876 -6.87695 -1.21481 -1.17192 -1.16923 -1.06816 -1.03256 -1.02945 -1.02097 -1.01601 -1.01292 -1.01008 -0.99751 -0.60195 -0.58734 -0.55143 -0.54879 -0.54603 -0.54070 -0.54032 -0.53244 -0.53089 -0.52311 -0.51152 -0.50493 -0.44568 -0.43496 -0.43467 -0.42796 -0.41883 -0.41839 -0.40855 -0.40644 -0.39995 -0.39480 -0.39159 -0.38102 -0.37936 -0.37325 -0.33966 -0.33730 -0.33321 -0.33238 -0.32523 -0.32406 -0.31648 -0.00570 0.01354 0.02570 0.03481 0.05218 0.06476 0.07419 0.08822 0.09155 0.10518 0.11639 0.12361 0.12959 0.13402 0.13501 0.14374 0.14759 0.15610 0.15985 0.16229 0.16880 0.17419 0.18103 0.18365 0.18684 0.18959 0.20339 0.20700 0.21062 0.21357 0.22335 0.22784 0.23428 0.23833 0.24699 0.24826 0.25606 0.25934 0.26543 0.26592 0.26896 0.27486 0.27781 0.28042 0.28876 0.29113 0.29442 0.30438 0.30857 0.31362 0.32284 0.32503 0.34000 0.35426 0.36025 0.36827 0.37476 0.38636 0.40064 0.41394 0.43517 0.44923 0.47100 0.47600 0.49656 0.49799 0.50314 0.51264 0.51895 0.52824 0.53169 0.54508 0.54992 0.55597 0.56231 0.57597 0.57688 0.59271 0.60663 0.61482 0.63601 0.64201 0.64815 0.67187 0.67997 0.68320 0.68454 0.75913 0.93044 0.94193 0.94875 0.95403 0.96080 0.96768 0.97603 0.99416 0.99721 1.00943 1.01249 1.01936 1.03779 1.04138 1.04560 1.05890 1.06382 1.06995 1.08234 1.09195 1.09929 1.10452 1.12580 1.12905 1.14342 1.16118 1.22236 1.24078 1.25621 1.26398 1.26958 1.28486 1.29521 1.30365 1.30793 1.32030 1.32374 1.33757 1.34468 1.35121 1.35949 1.36994 1.38095 1.38855 1.39362 1.40034 1.40510 1.41902 1.43295 1.43859 1.45811 1.47303 1.47596 1.48259 1.49439 1.51752 1.51958 1.54210 1.54807 1.57205 1.57962 1.58675 1.60741 1.61224 1.63168 1.63774 1.66209 1.69024 1.72230 1.72985 1.73888 1.74647 1.77203 1.79735 1.80651 1.84601 1.88449 1.96617 1.97855 2.01053 2.02583 2.03047 2.03957 2.05384 2.06219 2.10287 2.18362 2.19710 2.20838 2.22011 2.27304 2.29159 2.30758 2.34169 2.34932 2.37098 2.38672 2.40674 2.40814 2.46314 2.54602 2.58985 2.59838 2.61194 2.63875 2.68216 2.68974 2.71793 2.72609 2.72928 2.73827 2.76666 2.78296 2.83615 2.85105 2.88497 3.07480 3.08145 3.08965 3.09422 3.09514 3.11965 3.13259 3.14023 3.15488 3.16138 3.16213 3.16421 3.19436 3.20354 3.22126 3.26833 3.29013 3.29904 3.31321 3.32401 3.33038 3.34407 3.36535 3.45667 3.61358 3.67372 3.69786 3.70331 3.70689 3.72732 3.75179 3.77462 3.78572 3.79571 3.80152 3.81118 3.83055 3.83334 3.87550 3.88256 3.90288 3.90687 3.91277 3.91762 3.93052 3.93356 3.94504 3.95969 3.96259 4.08042 4.23391 4.24892 4.38169 4.64802 4.66224 4.97585 4.99141 4.99624 5.01059 5.01578 5.04011 5.05219 5.07676 5.34606 5.35774 5.37739 5.39539 5.41493 5.46401 5.48128 5.54832 5.61697 5.62442 5.64544 5.66360 5.67763 5.69344 5.70853 5.78089 6.29847 6.32649 6.35299 6.40455 6.43275 6.46807 6.48994 6.62984 6.68102 14.53935 49.86291 49.87763 49.88686 49.90709 49.90914 49.93461 49.94166 49.96274 66.82324 66.83094 66.84360 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981854 -0.435506 -0.411109 -0.433120 -0.919495 0.586965 0.621421 0.396378 0.320991 -0.754997 0.323090 -0.735534 0.326348 0.450556 0.428148 -0.730701 0.328542 -0.729955 0.407000 -0.784349 0.417918 0.357956 -0.664728 0.325066 0.333947 -0.712527 0.338639 0.367202 -0.00000 -1.2369 7.2200 -1.4592 7.4691 -44.1788 -83.1489 -85.0064 -8.8490 6.7825 7.5655 26.5993 -12.3709 -14.2284 -8.8490 6.7825 7.5655 -1.8517 29.9794 -27.1992 20.1051 44.9214 -28.3545 -23.9838 10.2422 17.6200 2.5238 -1732.7025 -912.8972 -653.5131 -248.4816 -60.3799 -54.0611 39.7676 55.6704 50.1401 -707.6037 -538.6857 -268.9106 64.7541 35.6653 -22.7938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5536163 RMSD=3.284e-09 PG=C01 [X(B1F3H16O8)] 0 0.7300797093 -1.1891082299 -0.2133832518 0 -0.3656731323 -1.6998174723 -0.9243803742 0 0.3353730049 -0.8049735552 1.0846209557 0 1.7503706896 -2.1525245737 -0.1249921433 0 1.2630322967 -0.0191122991 -0.9688733217 0 2.1076278997 0.4056295148 -0.5686074767 0 0.5852234235 0.7255653227 -1.1870934776 0 -2.8902378471 2.3454431136 -0.0552832524 0 -1.2685414638 0.0045463376 1.7636830825 0 -0.3169996664 1.8764199718 -1.5712574358 0 -0.2628185771 2.5571202223 -0.8874297085 0 3.4102208726 0.9689044474 0.0111311975 0 3.2148497969 1.6479476968 0.6700769916 0 -1.2718869716 1.6296440969 -1.6119242047 0 3.7768467258 0.2045025465 0.5158993442 0 -2.6564371643 2.7266986056 0.8153814624 0 -3.4756984475 3.108085573 1.1543566205 0 -2.1837637738 0.231530924 1.9884732528 0 -2.3136877615 1.1415874345 1.6450406528 0 -2.9724705403 1.2816494235 -1.5414921616 0 -3.1156064455 0.3718430812 -1.1842023572 0 -3.5225660657 1.3673276878 -2.3295552235 0 4.1281927897 -1.3661587074 1.2444829833 0 4.9164286268 -1.7677987432 0.8572647119 0 3.3805607542 -1.8334623933 0.8378618475 0 -3.1120828368 -1.1246690967 -0.2680228142 0 -2.268022046 -1.5001044033 -0.5616742145 0 -2.8869888563 -0.7074893376 0.593548446 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7301,-1.1891,-.2134;-.3657,-1.6998,-.9244;.3354,-.805,1.0846;1.7504,-2.1525,-.125;1.263,-.0191,-.9689;2.1076,.4056,-.5686;.5852,.7256,-1.1871;-2.8902,2.3454,-.0553;-1.2685,.0045,1.7637;-.317,1.8764,-1.5713;-.2628,2.5571,-.8874;3.4102,.9689,.0111;3.2149,1.6479,.6701;-1.2719,1.6296,-1.6119;3.7768,.2045,.5159;-2.6564,2.7267,.8154;-3.4757,3.1081,1.1544;-2.1838,.2315,1.9885;-2.3137,1.1416,1.645;-2.9725,1.2816,-1.5415;-3.1156,.3718,-1.1842;-3.5226,1.3673,-2.3296;4.1282,-1.3662,1.2445;4.9164,-1.7678,.8573;3.3806,-1.8335,.8379;-3.1121,-1.1247,-.268;-2.268,-1.5001,-.5617;-2.887,-.7075,.5935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF238 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 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 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 684 A 612 A 612 872 684 56 56 915.2249465661 28 28 28 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) -0.0279167731 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402503 0.000000 1.410024 2.308311 0.000000 1.406050 2.306861 2.298103 0.000000 1.491206 2.340818 2.386413 2.345439 0.000000 2.137057 3.267522 2.709172 2.620798 1.026626 0.000000 2.152921 2.618340 2.750575 3.281620 1.030335 1.674097 0.000000 5.062089 4.846946 4.650707 6.463112 4.865740 5.385633 3.997978 0.000000 3.054192 3.308430 1.920674 4.163398 3.725089 4.122980 3.558566 3.379103 0.000000 3.512501 3.634597 3.830033 4.753746 2.540159 3.007881 1.511971 3.023196 3.940961 0.000000 3.933753 4.258340 3.943411 5.178320 2.995301 3.217076 2.040482 2.764165 3.815169 0.966390 0.000000 3.448272 4.717482 3.708600 3.537930 2.558712 1.533011 3.078241 6.449422 5.088442 4.149664 4.101349 0.000000 3.873431 5.154607 3.805267 4.149750 3.045462 2.074520 3.348851 6.187467 4.898728 4.189241 3.917474 0.966167 0.000000 3.729498 3.518416 3.972657 5.064564 3.091558 3.742705 2.108720 2.356811 3.746422 0.987098 1.550266 4.999302 5.033753 0.000000 3.428818 4.781350 3.631285 3.173787 2.928108 2.000725 3.654880 7.025660 5.201239 4.889899 4.880885 0.986669 1.556645 5.661128 0.000000 5.278295 5.279054 4.636392 6.641617 5.107375 5.477144 4.303813 0.978813 3.199319 3.448476 2.942403 6.367181 5.971334 3.002053 6.916524 0.000000 6.166454 6.091743 5.462706 7.524796 6.061604 6.437811 5.258315 1.545191 3.856783 4.350098 3.846434 7.300613 6.865127 3.833391 7.838229 0.965168 0.000000 3.918784 3.939578 2.870077 5.062398 4.548530 4.998501 4.242120 3.024016 0.969373 4.343058 4.167639 5.978818 5.734931 3.968514 6.139876 2.797396 3.261811 0.000000 4.260329 4.297705 3.334770 5.522749 4.579596 4.998990 4.074033 2.161661 1.548957 3.856334 3.552915 5.955049 5.636638 3.454181 6.264798 1.821645 2.336269 0.981340 0.000000 4.645147 4.008162 4.710870 6.008765 4.467590 5.246076 3.618289 1.829545 3.931736 2.721427 3.065426 6.576260 6.580892 1.737252 7.137674 2.782606 3.294952 3.766359 3.256932 0.000000 4.262436 3.452741 4.294382 5.583197 4.401328 5.259494 3.717697 2.284808 3.498083 3.200900 3.605816 6.661211 6.718740 2.272512 7.101004 3.123222 3.617395 3.309666 3.039769 0.987872 0.000000 5.394307 4.620375 5.590991 6.712177 5.164845 5.977030 4.311730 2.555164 4.867484 3.333144 3.757830 7.328103 7.380333 2.376838 7.920240 3.533935 3.894878 4.661308 4.160500 0.964878 1.571127 0.000000 3.701877 5.001013 3.837443 2.854448 3.862981 3.241792 4.779174 8.045107 5.592239 6.180813 6.262440 2.736633 3.201402 6.804025 1.766707 7.935163 8.823046 6.553391 6.924382 8.074154 7.835291 8.875799 0.000000 4.359666 5.574897 4.686661 3.337179 4.442971 3.827044 5.399593 8.871051 6.497435 6.823989 6.969468 3.236379 3.820698 7.478955 2.303291 8.806279 9.710320 7.462552 7.833243 8.791354 8.559161 9.549946 0.965696 0.000000 2.923244 4.142177 3.223639 1.920002 3.322662 2.934629 4.296857 7.588404 5.084247 5.765331 5.960542 2.921921 3.489388 6.296017 2.100953 7.565773 8.457385 6.045644 6.475100 7.465002 7.152084 8.242011 0.970910 1.537393 0.000000 3.843091 2.881730 3.717096 4.971961 4.566736 5.447710 4.235343 3.483698 2.966749 4.303190 4.696546 6.855758 6.971192 3.574721 7.059645 4.026712 4.480133 2.791564 3.071346 2.726093 1.754693 3.260132 7.400512 8.132459 6.624182 0.000000 3.034244 1.946888 3.157714 4.094365 3.850648 4.772649 3.672297 3.928336 2.944524 4.028233 4.537403 6.218244 6.441221 3.448280 6.372385 4.462400 5.063463 3.083652 3.442414 3.032234 2.147121 3.594642 6.647685 7.328123 5.828921 0.969341 0.000000 3.737149 3.105778 3.261023 4.910146 4.487505 5.247460 4.156993 3.121120 2.120279 4.238846 4.442662 6.542504 6.541130 3.596506 6.726400 3.449059 3.901243 1.822663 2.203042 2.919311 2.092277 3.640516 7.076039 7.879538 6.372573 0.983367 1.531632 0.000000 BF3H16O8 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 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1035,-.8108,-.386;.1783,-1.5647,-1.1227;.718,-.751,.969;2.3864,-1.3783,-.4816;1.1574,.5566,-.9783;1.8477,1.1856,-.5519;.2572,1.0516,-1.0568;-3.446,1.2506,.4366;-.9978,-.6214,1.8223;-1.0013,1.8715,-1.23;-1.1142,2.4374,-.4549;2.9391,2.0748,.055;2.5898,2.5585,.8149;-1.8227,1.3255,-1.2704;3.5776,1.4201,.4256;-3.2759,1.5736,1.3447;-4.1425,1.6108,1.768;-1.9141,-.7459,2.1134;-2.3635,.1036,1.9148;-3.3032,.4204,-1.1875;-3.1096,-.5224,-.9647;-3.9166,.4162,-1.9322;4.4846,-.0206,.8977;5.3245,-.081,.4249;3.8989,-.6559,.4548;-2.538,-2.0348,-.2829;-1.6461,-2.064,-.6615;-2.3886,-1.6801,.622; 0.8104647 0.3319171 0.3050820 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= 612 RedAO= T EigKep= 4.44D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 674 674 674 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559726611431 -936.597619230340 -0.037892618909 -936.597792881402 -0.000173651061 -936.597947601181 -0.000154719780 -936.597958012472 -0.000010411291 -936.597958925383 -0.000000912910 -936.597958960169 -0.000000034787 -936.597958971358 -0.000000011188 -936.597958971418 -0.000000000061 -936.597958971519 -0.000000000100 -936.597958972 10 9.333781234334e+02 -4.050912311356e+03 1.265727279840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2226.300S Fri May 5 11:47:51 2023 -24.65590 -24.65580 -24.65368 -19.16569 -19.13803 -19.13774 -19.13510 -19.13251 -19.12609 -19.12106 -19.11849 -6.86632 -1.21087 -1.16867 -1.16607 -1.06588 -1.03152 -1.02824 -1.01978 -1.01470 -1.01180 -1.00889 -0.99623 -0.59843 -0.58510 -0.54956 -0.54752 -0.54391 -0.53902 -0.53891 -0.53094 -0.52951 -0.52144 -0.50885 -0.50227 -0.44497 -0.43363 -0.43345 -0.42755 -0.41867 -0.41788 -0.40797 -0.40577 -0.39969 -0.39463 -0.39127 -0.38027 -0.37927 -0.37279 -0.33962 -0.33730 -0.33342 -0.33260 -0.32548 -0.32418 -0.31663 -0.00619 0.01277 0.02510 0.03400 0.05063 0.06322 0.07244 0.08600 0.08886 0.10334 0.11436 0.11901 0.12808 0.13098 0.13280 0.14106 0.14616 0.15482 0.15748 0.15979 0.16702 0.17119 0.17695 0.18160 0.18331 0.18635 0.20070 0.20251 0.20386 0.20936 0.21690 0.22021 0.23095 0.23343 0.23793 0.24405 0.24933 0.25365 0.25594 0.26237 0.26377 0.26749 0.27218 0.27396 0.27716 0.28406 0.28635 0.28876 0.29716 0.30573 0.31016 0.31362 0.32740 0.34149 0.35072 0.36491 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5.74754 5.75203 5.79960 5.80568 5.81636 5.81962 5.83864 5.87005 5.90645 5.92502 5.95803 6.09703 6.42987 6.45311 6.48872 6.51982 6.54203 6.58736 6.63833 6.64069 6.64404 6.65808 6.67536 6.70848 6.72301 6.75157 6.77060 6.77479 6.85732 6.90415 6.91536 6.93065 6.94388 6.95657 6.97067 6.98040 6.99339 7.00403 7.01098 7.01817 7.03475 7.05179 7.06567 7.07439 7.08305 7.09024 7.13329 7.15281 7.17693 7.22308 7.35248 7.36700 7.39746 7.43367 7.45729 7.64973 8.05275 8.06222 14.35586 14.35809 14.37577 14.37948 14.38044 14.38273 14.38916 14.39606 14.40348 14.40672 14.41076 14.42030 14.43025 14.43612 14.44360 14.44980 14.45082 14.45738 14.46265 14.46616 14.47389 14.49182 14.50663 14.59032 14.66435 14.67139 14.68044 14.68318 14.68835 14.70047 14.71517 14.78347 14.94522 15.04338 15.05385 15.06027 15.07319 15.07490 15.08603 15.09016 15.98964 19.32168 19.35301 19.36015 19.36506 19.37984 19.38642 19.41040 19.43633 19.44362 19.49065 19.51257 19.56668 19.57267 19.63303 19.64895 49.99652 49.99969 50.02196 50.03791 50.04923 50.05505 50.07996 50.11444 66.98125 67.06386 67.06658 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 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.323251 -0.460311 -0.497340 -0.479565 -1.230134 0.678311 0.728320 0.442236 0.374524 -0.806829 0.302511 -0.786202 0.293875 0.488782 0.486509 -0.757962 0.298314 -0.809243 0.445101 -0.768966 0.464359 0.313982 -0.714542 0.295090 0.401518 -0.788285 0.347705 0.414992 -0.00000 -1.2035 7.1959 -1.4430 7.4372 -44.0416 -82.1243 -83.7961 -8.1167 6.7158 7.2051 25.9458 -12.1370 -13.8088 -8.1167 6.7158 7.2051 -0.9242 29.8956 -26.0776 18.9617 43.9882 -26.9230 -23.8636 10.1465 17.0874 2.4104 -1739.0313 -905.2989 -645.7739 -232.8426 -53.7990 -49.3494 38.8717 53.8202 46.8909 -700.6467 -530.6128 -265.0641 62.8226 33.1012 -21.9040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF238 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.597959 RMSD=2.310e-09 Dipole=0.5275349,2.7119481,-0.9636476 Quadrupole=11.7340976,-1.3332749,-10.4008227,-12.5040288,9.3201825,1.571269 PG=C01 [X(B1F3H16O8)] 0 0.7300797093 -1.1891082299 -0.2133832518 0 -0.3656731323 -1.6998174723 -0.9243803742 0 0.3353730049 -0.8049735552 1.0846209557 0 1.7503706896 -2.1525245737 -0.1249921433 0 1.2630322967 -0.0191122991 -0.9688733217 0 2.1076278997 0.4056295148 -0.5686074767 0 0.5852234235 0.7255653227 -1.1870934776 0 -2.8902378471 2.3454431136 -0.0552832524 0 -1.2685414638 0.0045463376 1.7636830825 0 -0.3169996664 1.8764199718 -1.5712574358 0 -0.2628185771 2.5571202223 -0.8874297085 0 3.4102208726 0.9689044474 0.0111311975 0 3.2148497969 1.6479476968 0.6700769916 0 -1.2718869716 1.6296440969 -1.6119242047 0 3.7768467258 0.2045025465 0.5158993442 0 -2.6564371643 2.7266986056 0.8153814624 0 -3.4756984475 3.108085573 1.1543566205 0 -2.1837637738 0.231530924 1.9884732528 0 -2.3136877615 1.1415874345 1.6450406528 0 -2.9724705403 1.2816494235 -1.5414921616 0 -3.1156064455 0.3718430812 -1.1842023572 0 -3.5225660657 1.3673276878 -2.3295552235 0 4.1281927897 -1.3661587074 1.2444829833 0 4.9164286268 -1.7677987432 0.8572647119 0 3.3805607542 -1.8334623933 0.8378618475 0 -3.1120828368 -1.1246690967 -0.2680228142 0 -2.268022046 -1.5001044033 -0.5616742145 0 -2.8869888563 -0.7074893376 0.593548446