Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 5H2O-BF3/ CONF24 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5208;.3629,-3.2926,.3259;.5281,.0644,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9033,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070965/Gau-14200.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070965/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF24 #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 5H2O-BF3/ CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 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 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0342 1.4873 0.9892 0.9639 1.4624 1.7066 0.9628 0.9638 1.7208 1.0416 1.5019 0.9628 0.9634 0.9631 0.9881 1.3952 1.39 1.3932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1341 105.1978 107.6767 103.9771 105.2206 98.0688 108.6302 114.9093 116.6186 106.1191 98.2456 104.0166 106.1424 102.6516 104.9029 107.6485 110.5733 107.8267 110.0121 110.3111 110.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 16 7 16 12 16 -1 -1 -1 -1 -2 -2 -2 -2 178.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5783 180.2497 170.7607 179.9537 181.1439 178.0465 181.3459 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 -173.1792 -40.6419 -61.1214 71.4159 159.0895 -94.5277 -88.7484 17.6344 -110.8831 -1.8829 -4.8943 104.106 70.7648 -179.6051 -62.2613 47.3687 -64.613 55.5856 176.3783 166.5787 -73.2226 47.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 545.4406232495 19 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= 258 RedAO= T EigKep= 2.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00124 0.00299 0.00500 0.00687 0.01219 0.01551 0.02288 0.02350 0.02644 0.02867 0.02972 0.03388 0.03622 0.03766 0.04942 0.05241 0.06730 0.07062 0.07408 0.07640 0.08095 0.09399 0.10256 0.11293 0.11680 0.12258 0.13495 0.13970 0.14609 0.14969 0.15951 0.19282 0.25148 0.25917 0.31729 0.40086 0.41616 0.45960 0.46544 0.47248 0.49657 0.50132 0.54733 0.54836 0.54850 0.54903 0.55033 0.61703 0.63245 0.93450 -3.30937466e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93955 2.89757 1.86438 1.82569 2.89384 3.33213 1.82485 1.83499 3.34419 1.94041 2.83111 1.82482 1.83476 1.82574 1.86391 2.66038 2.64242 2.66000 1.84549 1.79311 1.92236 1.83364 1.94871 1.66021 1.89739 2.00149 2.00120 1.95315 1.66663 1.83458 1.91584 1.79248 1.84416 1.88024 1.93396 1.87991 1.92334 1.92086 1.92459 3.11386 2.91595 3.11178 2.91807 3.10861 3.20535 3.10377 3.25462 -2.77102 -0.48703 -0.80984 1.47416 2.38426 -2.03520 -1.92286 -0.05914 -1.96124 0.01201 -0.09670 1.87655 0.82011 2.77632 -1.46137 0.49484 -0.99964 1.10552 -3.07117 3.06996 -1.10806 0.99842 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00014 -0.00001 0.00000 -0.00011 -0.00003 -0.00001 -0.00002 -0.00015 0.00003 -0.00005 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00026 -0.00022 0.00001 0.00007 0.00012 0.00000 -0.00013 -0.00007 0.00033 0.00017 -0.00000 -0.00020 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00004 -0.00018 0.00005 0.00000 -0.00024 0.00014 0.00020 0.00006 0.00078 0.00045 0.00083 0.00049 -0.00021 -0.00012 -0.00037 -0.00028 -0.00003 -0.00026 0.00006 -0.00017 0.00009 0.00005 0.00019 0.00015 -0.00038 -0.00040 -0.00040 -0.00020 -0.00022 -0.00022 0.00001 -0.00001 0.00001 0.00000 -0.00012 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00001 0.00001 0.00001 0.00000 0.00008 -0.00001 0.00000 0.00001 -0.00010 0.00005 -0.00003 -0.00010 -0.00001 -0.00009 0.00009 0.00010 -0.00010 -0.00005 -0.00002 -0.00002 -0.00016 -0.00001 -0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00007 -0.00003 0.00002 0.00015 0.00002 -0.00003 -0.00001 -0.00007 -0.00006 0.00008 -0.00007 0.00006 -0.00001 -0.00007 -0.00001 -0.00007 0.00006 -0.00002 0.00002 -0.00005 0.00018 0.00007 0.00005 -0.00006 -0.00001 -0.00003 -0.00001 -0.00006 -0.00008 -0.00005 -0.00001 0.00013 -0.00000 0.00001 -0.00023 -0.00007 -0.00001 -0.00002 -0.00011 0.00006 -0.00013 0.00001 -0.00001 -0.00000 0.00000 0.00008 0.00001 -0.00000 0.00003 0.00016 -0.00017 -0.00002 -0.00004 0.00011 -0.00009 -0.00003 0.00002 0.00023 0.00012 -0.00002 -0.00022 -0.00019 0.00000 0.00001 0.00002 0.00002 -0.00005 -0.00000 0.00000 -0.00012 -0.00022 0.00007 0.00015 -0.00022 0.00012 0.00019 -0.00001 0.00073 0.00053 0.00076 0.00056 -0.00023 -0.00019 -0.00038 -0.00035 0.00003 -0.00027 0.00008 -0.00022 0.00028 0.00012 0.00025 0.00009 -0.00039 -0.00044 -0.00041 -0.00025 -0.00030 -0.00027 1.93954 2.89770 1.86438 1.82569 2.89360 3.33207 1.82485 1.83497 3.34408 1.94047 2.83097 1.82482 1.83476 1.82574 1.86392 2.66045 2.64243 2.66000 1.84552 1.79327 1.92218 1.83362 1.94867 1.66032 1.89730 2.00146 2.00122 1.95338 1.66675 1.83456 1.91561 1.79230 1.84416 1.88025 1.93398 1.87994 1.92329 1.92086 1.92460 3.11374 2.91573 3.11186 2.91822 3.10839 3.20546 3.10396 3.25461 -2.77030 -0.48650 -0.80908 1.47472 2.38404 -2.03540 -1.92323 -0.05948 -1.96121 0.01174 -0.09662 1.87633 0.82039 2.77644 -1.46112 0.49493 -1.00003 1.10509 -3.07158 3.06971 -1.10836 0.99816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001278 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.650558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0264 1.5333 0.9866 0.9661 1.5314 1.7633 0.9657 0.971 1.7697 1.0268 1.4982 0.9657 0.9709 0.9661 0.9863 1.4078 1.3983 1.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7388 102.7374 110.1429 105.0598 111.6528 95.1228 108.7122 114.6771 114.6602 111.9073 95.4908 105.1134 109.7693 102.7017 105.6626 107.7298 110.8076 107.711 110.1995 110.057 110.2711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 15 1 3 9 13 10 8 13 13 10 8 7 16 12 16 7 16 12 -1 -1 -1 -1 -2 -2 -2 178.4109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0718 178.2919 167.1932 178.1102 183.6528 177.8332 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 -158.7679 -27.9048 -46.4002 84.463 136.6081 -116.6086 -110.1715 -3.3882 -112.3706 0.6881 -5.5404 107.5184 46.9889 159.0714 -83.7303 28.3522 -57.2751 63.3419 -175.9652 175.8956 -63.4874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0169800761 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5207;.3629,-3.2926,.3259;.5281,.0643,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9034,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; 0.000000 3.000112 0.000000 3.648144 0.989238 0.000000 3.233387 6.225936 6.792218 0.000000 3.725532 6.681232 7.244072 0.962757 0.000000 3.284562 0.963935 1.551023 6.468791 6.806248 0.000000 3.001420 5.882579 6.331047 0.963847 1.517948 6.189199 0.000000 1.034192 2.503662 2.923619 3.883790 4.385866 2.952883 3.417509 0.000000 1.686028 1.462395 1.968674 4.837934 5.314164 1.980868 4.437124 1.041584 0.000000 4.915100 2.690463 1.706597 7.807812 8.242024 3.106299 7.185022 3.995055 3.287267 0.000000 5.234084 3.101774 2.179885 8.052095 8.575199 3.711501 7.409472 4.292796 3.643368 0.962825 0.000000 4.586555 2.944304 2.076565 7.257136 7.652862 3.357182 6.567177 3.605108 3.107711 0.963366 1.518031 0.000000 1.487285 4.111002 4.911188 2.700592 3.106494 4.216061 2.940480 2.521172 3.035040 6.314940 6.649183 6.036980 0.000000 1.983940 4.278545 5.089460 3.107794 3.231705 4.165794 3.389221 2.941640 3.331978 6.509228 6.965526 6.230315 0.963081 0.000000 1.957557 4.878924 5.592913 1.720846 2.181314 5.043289 2.087087 2.891493 3.640765 6.859104 7.159830 6.469574 0.988072 1.547022 0.000000 2.152616 3.461102 3.561523 3.964849 4.261518 3.751276 3.264113 1.501924 2.177731 4.117366 4.525271 3.425181 3.422465 3.628456 3.489135 0.000000 2.673998 4.679698 4.817114 3.152589 3.487701 5.049976 2.270400 2.339474 3.280738 5.285597 5.546313 4.536511 3.619404 3.970768 3.300855 1.395249 0.000000 2.660620 3.862395 4.033158 4.247424 4.249951 3.799490 3.704685 2.378058 2.810376 4.653546 5.277012 3.995435 3.579309 3.406706 3.695858 1.390011 2.281721 0.000000 3.272675 3.483574 3.188784 5.246020 5.579549 3.881296 4.462098 2.340470 2.587689 3.161372 3.523661 2.312902 4.680798 4.913312 4.819420 1.393156 2.288461 2.285498 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8147,1.0811,-.1899;-2.0827,1.8321,.0148;-2.8305,1.1937,-.0945;3.8406,-.0045,-.5366;4.2544,-.2663,.2923;-2.1,2.0831,.9453;3.1834,-.6913,-.6959;-.0089,.493,-.4032;-.8708,1.0451,-.2103;-3.9635,-.0651,-.3045;-4.1802,-.076,-1.2426;-3.3635,-.8107,-.1949;2.0269,1.8909,.1047;2.0628,1.9802,1.063;2.7619,1.27,-.1203;.0416,-.8963,.1651;1.1028,-1.565,-.446;.2349,-.8545,1.541;-1.1644,-1.5248,-.1372; 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0.000000 3.065550 0.000000 3.647838 0.986586 0.000000 3.225446 6.231079 6.675712 0.000000 3.829743 6.719083 7.136096 0.965670 0.000000 3.341600 0.966112 1.556860 6.396665 6.773784 0.000000 2.902609 5.762082 6.089843 0.971035 1.537110 6.001448 0.000000 1.026366 2.557487 2.927567 3.849591 4.455362 3.043134 3.296364 0.000000 1.668531 1.531352 1.996148 4.772919 5.318542 2.073006 4.265826 1.026820 0.000000 4.770796 2.732514 1.763288 7.407893 7.820765 3.195904 6.653437 3.854877 3.227862 0.000000 5.369153 3.236678 2.304834 8.044894 8.527211 3.827023 7.275628 4.414392 3.801065 0.965652 0.000000 4.277013 2.910786 2.092723 6.679117 7.105445 3.466497 5.872917 3.304232 2.909867 0.970916 1.537552 0.000000 1.533329 4.225653 4.957784 2.736193 3.262861 4.278775 2.909331 2.559144 3.065906 6.223089 6.849167 5.776517 0.000000 2.070422 4.276352 5.034880 3.220781 3.500158 4.109248 3.446768 3.038106 3.336226 6.367389 7.072136 6.012098 0.966138 0.000000 1.997258 4.958547 5.587377 1.769667 2.307674 5.041234 2.093205 2.928868 3.648609 6.667085 7.313278 6.107479 0.986341 1.555901 0.000000 2.140527 3.457258 3.451419 3.744625 4.179732 3.855905 2.930437 1.498156 2.140685 3.734869 4.381666 2.948846 3.458325 3.846289 3.453696 0.000000 2.619849 4.726353 4.798316 2.848725 3.351569 5.147789 1.910149 2.347547 3.273015 5.021056 5.573571 4.154313 3.551194 4.116790 3.187591 1.407811 0.000000 2.712427 3.727921 3.694715 3.995828 4.124695 3.789676 3.289864 2.384966 2.713440 3.956661 4.794935 3.328954 3.724160 3.773219 3.693436 1.398306 2.301441 0.000000 3.272343 3.546846 3.182564 5.022615 5.482863 4.122274 4.142376 2.347109 2.618861 2.853777 3.343755 1.916121 4.727613 5.138267 4.800671 1.407612 2.307063 2.302281 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8307,1.1271,-.3666;-2.115,1.9201,-.0643;-2.793,1.2116,.0436;3.711,-.2896,-.0504;4.093,-.4961,.8122;-2.0514,2.3552,.7959;2.9304,-.8623,-.1243;-.0048,.5687,-.5753;-.8377,1.1248,-.3487;-3.6948,-.3016,.1219;-4.3134,-.3909,-.6142;-2.9425,-.8702,-.1093;2.1105,1.929,-.1013;2.0577,2.3511,.7662;2.7941,1.2235,-.0131;.0034,-.8111,.0084;1.1525,-1.4709,-.4671;.0197,-.7593,1.4056;-1.1544,-1.4732,-.4417; 1.6929697 0.6611770 0.5288882 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -6.59897417e-02 1.24941582e+00 7.76111356e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.003228830 0.001584873 -0.001983374 0.001470297 0.001993156 -0.000846377 -0.000131340 0.000563587 -0.000477524 0.002984282 -0.000716135 -0.000889647 -0.000827152 -0.001936953 0.003587365 0.000872908 0.001236678 0.002532773 -0.004133838 0.002157357 -0.003296416 0.001693977 0.000498300 -0.000666324 -0.002353457 -0.004217266 0.000378843 0.000689954 0.002440287 0.001356360 0.000935146 0.001015542 -0.003910238 -0.003233099 -0.004509159 0.001718927 0.002703806 -0.000873884 -0.001069030 0.000302773 0.001160463 0.003686860 0.000132427 -0.000761726 0.000031821 0.007281552 0.001765594 -0.002952914 0.000474525 -0.009279814 -0.001228546 -0.001574408 0.001648343 0.009177289 -0.004059523 0.006230758 -0.005149849 0.009279814 0.003043969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106806820733 -707.106807592441 -0.000000771709 -707.106807594060 -0.000000001619 -707.106807601079 -0.000000007019 -707.106807601343 -0.000000000264 -707.106807601361 -0.000000000018 -707.106807601 6 7.048396107990e+02 -2.780964506177e+03 8.176639909140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT9090.400S Fri Apr 21 22:34:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.593233 -0.755715 0.445101 -0.617167 0.312782 0.328045 0.325412 -0.961209 0.611834 -0.621373 0.316895 0.329296 -0.755503 0.325358 0.447081 0.989363 -0.451995 -0.408814 -0.452624 -0.00000 -24.65704 -24.65691 -24.64905 -19.16823 -19.13845 -19.13830 -19.13541 -19.13522 -6.87446 -1.21228 -1.17042 -1.16482 -1.06826 -1.03225 -1.02867 -1.01760 -1.01499 -0.59845 -0.58671 -0.55296 -0.54784 -0.54252 -0.53656 -0.53275 -0.51043 -0.50499 -0.43984 -0.43313 -0.42990 -0.41829 -0.41461 -0.41118 -0.40472 -0.39728 -0.38921 -0.37978 -0.37169 -0.34093 -0.33780 -0.33232 -0.33010 -0.00443 0.01494 0.02712 0.03848 0.06926 0.07320 0.10490 0.10732 0.12052 0.12474 0.13167 0.14544 0.15204 0.15942 0.16220 0.16666 0.16968 0.17652 0.18103 0.18928 0.20009 0.21080 0.22127 0.22980 0.23736 0.24357 0.24628 0.25194 0.26386 0.26995 0.27109 0.27955 0.28402 0.28809 0.29186 0.31020 0.32117 0.32696 0.33853 0.34862 0.35659 0.36639 0.37248 0.37845 0.40231 0.44069 0.45489 0.48351 0.49525 0.50169 0.50579 0.51356 0.51764 0.53101 0.54426 0.54888 0.57920 0.58323 0.60316 0.62977 0.65548 0.66716 0.67324 0.74804 0.90949 0.93912 0.94525 0.96094 0.97006 0.97972 0.98733 0.99610 1.01175 1.01601 1.02671 1.07002 1.07621 1.08448 1.09082 1.10168 1.14078 1.22599 1.24092 1.24366 1.25302 1.26455 1.29017 1.31751 1.31917 1.32598 1.34446 1.35646 1.36711 1.37616 1.37794 1.38709 1.39552 1.40879 1.42879 1.43733 1.45735 1.46412 1.49827 1.51304 1.53933 1.56047 1.56442 1.58752 1.61260 1.61892 1.64420 1.66910 1.73093 1.74755 1.76458 1.80331 1.86816 1.93277 1.97258 2.00141 2.00985 2.01460 2.02710 2.04758 2.08582 2.17919 2.21454 2.26135 2.28000 2.30924 2.34910 2.36792 2.38271 2.40319 2.59169 2.59674 2.62865 2.64983 2.67875 2.68497 2.72680 2.75184 2.84243 2.86180 3.07823 3.08472 3.09353 3.10927 3.15518 3.15660 3.16212 3.18184 3.20259 3.25857 3.29185 3.30057 3.32270 3.32493 3.44447 3.60313 3.65634 3.69491 3.70438 3.76832 3.77051 3.78776 3.80401 3.80517 3.83055 3.83602 3.87119 3.88045 3.88746 3.90121 3.90475 3.91120 3.95701 3.96000 4.08107 4.23602 4.24956 4.37351 4.64020 4.65303 4.97047 4.99027 4.99810 4.99920 5.07237 5.34361 5.36700 5.39031 5.39346 5.52794 5.60974 5.61522 5.64581 5.65105 5.76040 6.28472 6.30218 6.35083 6.39347 6.40849 6.43814 6.46144 6.56886 6.68626 14.53105 49.86288 49.86934 49.88222 49.91260 49.94683 66.81344 66.82805 66.84124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.597537 -0.737815 0.428245 -0.657231 0.320813 0.326244 0.324883 -0.905957 0.594938 -0.668736 0.326450 0.335600 -0.744025 0.327252 0.434163 0.942958 -0.425681 -0.390806 -0.428832 -0.00000 -2.31460023e-01 1.68216154e+00 1.16973458e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5883 4.2756 2.9732 5.2409 -42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990 8.5926 -3.8259 -4.7667 -0.8007 16.2505 9.0990 -31.5215 10.2178 1.3445 0.7044 -8.5537 17.3289 2.8514 6.1787 26.0886 -7.8414 -1416.9568 -545.9016 -148.5196 -5.8434 303.8039 -1.7035 56.8019 16.6417 15.6260 -358.5058 -260.5397 -106.7377 42.0111 6.7924 -2.5498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1068076 5.575E-9 1.578E-5 -9.7741795,1.2234173,8.5507622,3.5813055,6.6708419,-8.9676982 C01 [X(B1F3H10O5)] 0.9598061 1.1032901 1.4536311 0.000001284 0.000014581 -0.000006605 0.000003298 -0.000016907 -0.000010899 -0.000001226 0.000003049 0.000001577 -0.000001245 -0.000002096 -0.000015518 0.000000332 0.000001623 0.000000713 0.000014522 -0.000004071 -0.000002519 -0.000007112 -0.000001501 0.000002563 -0.000053818 -0.000036440 -0.000006176 0.000016515 0.000022279 0.000003461 0.000004574 0.000005344 0.000023426 -0.000011991 0.000006600 0.000008246 -0.000003673 0.000001959 0.000011318 0.000029143 -0.000016749 -0.000015565 0.000006750 -0.000002830 -0.000015281 -0.000007233 -0.000001048 -0.000015373 0.000025124 0.000050373 0.000007836 -0.000008112 -0.000033423 0.000006457 0.000004397 -0.000000673 0.000009020 -0.000011530 0.000009931 0.000013319 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 5H2O-BF3/ CONF24 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; Optimization 5H2O-BF3/ CONF24 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0264 1.5333 0.9866 0.9661 1.5314 1.7633 0.9657 0.971 1.7697 1.0268 1.4982 0.9657 0.9709 0.9661 0.9863 1.4078 1.3983 1.4076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7388 102.7374 110.1429 105.0598 111.6528 95.1228 108.7122 114.6771 114.6602 111.9073 95.4908 105.1134 109.7693 102.7017 105.6626 107.7298 110.8076 107.711 110.1995 110.057 110.2711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 16 7 16 12 16 -1 -1 -1 -1 -2 -2 -2 -2 178.4109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0718 178.2919 167.1932 178.1102 183.6528 177.8332 186.476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 -158.7679 -27.9048 -46.4002 84.463 136.6081 -116.6086 -110.1715 -3.3882 -112.3706 0.6881 -5.5404 107.5184 46.9889 159.0714 -83.7303 28.3522 -57.2751 63.3419 -175.9652 175.8956 -63.4874 57.2055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00098 0.00124 0.00418 0.00454 0.00715 0.00758 0.00889 0.01055 0.01143 0.01170 0.01295 0.01563 0.02165 0.02319 0.02435 0.02755 0.03009 0.03346 0.03384 0.03723 0.04213 0.04430 0.05035 0.06452 0.07353 0.07410 0.07714 0.08352 0.08513 0.09627 0.09907 0.14290 0.17843 0.19345 0.27168 0.28175 0.32558 0.33554 0.35344 0.39291 0.45181 0.45260 0.49548 0.49723 0.52369 0.52373 0.52549 0.52584 0.69201 0.71050 Angle between quadratic step and forces= 76.38 degrees. 1 2 3 0.00139017 0.00000127 0.00000000 0.00000098 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93955 2.89757 1.86438 1.82569 2.89384 3.33213 1.82485 1.83499 3.34419 1.94041 2.83111 1.82482 1.83476 1.82574 1.86391 2.66038 2.64242 2.66000 1.84549 1.79311 1.92236 1.83364 1.94871 1.66021 1.89739 2.00149 2.00120 1.95315 1.66663 1.83458 1.91584 1.79248 1.84416 1.88024 1.93396 1.87991 1.92334 1.92086 1.92459 3.11386 2.91595 3.11178 2.91807 3.10861 3.20535 3.10377 3.25462 -2.77102 -0.48703 -0.80984 1.47416 2.38426 -2.03520 -1.92286 -0.05914 -1.96124 0.01201 -0.09670 1.87655 0.82011 2.77632 -1.46137 0.49484 -0.99964 1.10552 -3.07117 3.06996 -1.10806 0.99842 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00068 0.00004 0.00001 -0.00117 -0.00049 0.00001 0.00001 0.00009 0.00030 -0.00026 0.00001 0.00001 0.00001 0.00001 0.00022 -0.00000 0.00001 0.00009 0.00025 0.00001 -0.00004 -0.00068 0.00017 -0.00016 0.00021 0.00028 0.00121 0.00009 0.00002 -0.00061 -0.00073 -0.00009 0.00002 0.00013 0.00003 -0.00013 -0.00004 -0.00000 -0.00021 -0.00028 0.00023 0.00041 -0.00008 0.00002 -0.00003 -0.00016 0.00146 0.00183 0.00174 0.00210 -0.00198 -0.00177 -0.00187 -0.00166 0.00038 -0.00060 0.00037 -0.00061 0.00135 0.00063 0.00088 0.00016 -0.00075 -0.00083 -0.00073 -0.00097 -0.00104 -0.00095 -0.00013 0.00068 0.00004 0.00001 -0.00117 -0.00049 0.00001 0.00001 0.00009 0.00030 -0.00026 0.00001 0.00001 0.00001 0.00001 0.00022 -0.00000 0.00001 0.00009 0.00025 0.00001 -0.00004 -0.00068 0.00017 -0.00016 0.00021 0.00028 0.00121 0.00009 0.00002 -0.00061 -0.00073 -0.00009 0.00002 0.00013 0.00003 -0.00013 -0.00004 -0.00000 -0.00021 -0.00028 0.00023 0.00041 -0.00008 0.00002 -0.00003 -0.00016 0.00146 0.00183 0.00174 0.00210 -0.00198 -0.00177 -0.00187 -0.00166 0.00038 -0.00060 0.00037 -0.00061 0.00135 0.00063 0.00088 0.00016 -0.00075 -0.00083 -0.00073 -0.00097 -0.00104 -0.00095 1.93942 2.89825 1.86441 1.82570 2.89267 3.33164 1.82486 1.83500 3.34428 1.94071 2.83084 1.82483 1.83477 1.82575 1.86393 2.66060 2.64241 2.66001 1.84558 1.79336 1.92237 1.83360 1.94803 1.66038 1.89722 2.00171 2.00148 1.95436 1.66672 1.83459 1.91522 1.79175 1.84407 1.88026 1.93408 1.87994 1.92321 1.92082 1.92459 3.11365 2.91567 3.11201 2.91848 3.10853 3.20536 3.10374 3.25446 -2.76956 -0.48520 -0.80810 1.47626 2.38228 -2.03698 -1.92472 -0.06080 -1.96086 0.01141 -0.09633 1.87594 0.82146 2.77695 -1.46049 0.49500 -1.00039 1.10470 -3.07191 3.06899 -1.10910 0.99747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.004380 0.001390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.731627e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.3617495766 19 19 19 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) -0.0174411097 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.065550 0.000000 3.647838 0.986586 0.000000 3.225446 6.231079 6.675712 0.000000 3.829743 6.719083 7.136096 0.965670 0.000000 3.341600 0.966112 1.556860 6.396665 6.773784 0.000000 2.902609 5.762082 6.089843 0.971035 1.537110 6.001448 0.000000 1.026366 2.557487 2.927567 3.849591 4.455362 3.043134 3.296364 0.000000 1.668531 1.531352 1.996148 4.772919 5.318542 2.073006 4.265826 1.026820 0.000000 4.770796 2.732514 1.763288 7.407893 7.820765 3.195904 6.653437 3.854877 3.227862 0.000000 5.369153 3.236678 2.304834 8.044894 8.527211 3.827023 7.275628 4.414392 3.801065 0.965652 0.000000 4.277013 2.910786 2.092723 6.679117 7.105445 3.466497 5.872917 3.304232 2.909867 0.970916 1.537552 0.000000 1.533329 4.225653 4.957784 2.736193 3.262861 4.278775 2.909331 2.559144 3.065906 6.223089 6.849167 5.776517 0.000000 2.070422 4.276352 5.034880 3.220781 3.500158 4.109248 3.446768 3.038106 3.336226 6.367389 7.072136 6.012098 0.966138 0.000000 1.997258 4.958547 5.587377 1.769667 2.307674 5.041234 2.093205 2.928868 3.648609 6.667085 7.313278 6.107479 0.986341 1.555901 0.000000 2.140527 3.457258 3.451419 3.744625 4.179732 3.855905 2.930437 1.498156 2.140685 3.734869 4.381666 2.948846 3.458325 3.846289 3.453696 0.000000 2.619849 4.726353 4.798316 2.848725 3.351569 5.147789 1.910149 2.347547 3.273015 5.021056 5.573571 4.154313 3.551194 4.116790 3.187591 1.407811 0.000000 2.712427 3.727921 3.694715 3.995828 4.124695 3.789676 3.289864 2.384966 2.713440 3.956661 4.794935 3.328954 3.724160 3.773219 3.693436 1.398306 2.301441 0.000000 3.272343 3.546846 3.182564 5.022615 5.482863 4.122274 4.142376 2.347109 2.618861 2.853777 3.343755 1.916121 4.727613 5.138267 4.800671 1.407612 2.307063 2.302281 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8307,1.1271,-.3666;-2.115,1.9201,-.0643;-2.793,1.2116,.0436;3.711,-.2896,-.0504;4.093,-.4961,.8122;-2.0514,2.3552,.7959;2.9304,-.8623,-.1243;-.0048,.5687,-.5753;-.8377,1.1248,-.3487;-3.6948,-.3016,.1219;-4.3134,-.3909,-.6142;-2.9425,-.8702,-.1093;2.1105,1.929,-.1013;2.0577,2.3511,.7662;2.7941,1.2235,-.0131;.0034,-.8111,.0084;1.1525,-1.4709,-.4671;.0197,-.7593,1.4056;-1.1544,-1.4732,-.4417; 1.6929697 0.6611770 0.5288882 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= 258 RedAO= T EigKep= 2.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106807601365 -707.106807601 1 7.048396049995e+02 -2.780964497290e+03 8.176639878261e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.73D+01 1.23D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.97D+00 1.74D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.32D-02 1.83D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 6.92D-05 1.02D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.48D-07 5.15D-05. 32 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.88D-10 1.66D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 2.01D-13 4.47D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.31D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 323 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.206 -0.089 70.267 0.906 1.776 63.402 71.231 -0.078 65.777 1.406 2.518 61.889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2436.400S Fri Apr 21 22:39:38 2023 -24.65704 -24.65691 -24.64905 -19.16823 -19.13845 -19.13830 -19.13541 -19.13522 -6.87446 -1.21228 -1.17042 -1.16482 -1.06826 -1.03225 -1.02867 -1.01760 -1.01499 -0.59845 -0.58671 -0.55296 -0.54784 -0.54252 -0.53656 -0.53275 -0.51043 -0.50499 -0.43984 -0.43313 -0.42990 -0.41829 -0.41461 -0.41118 -0.40472 -0.39728 -0.38921 -0.37978 -0.37169 -0.34093 -0.33780 -0.33232 -0.33010 -0.00443 0.01494 0.02712 0.03848 0.06926 0.07320 0.10490 0.10732 0.12052 0.12474 0.13167 0.14544 0.15204 0.15942 0.16220 0.16666 0.16968 0.17652 0.18103 0.18928 0.20009 0.21080 0.22127 0.22980 0.23736 0.24357 0.24628 0.25194 0.26386 0.26995 0.27109 0.27955 0.28402 0.28809 0.29186 0.31020 0.32117 0.32696 0.33853 0.34862 0.35659 0.36639 0.37248 0.37845 0.40231 0.44069 0.45489 0.48351 0.49525 0.50169 0.50579 0.51356 0.51764 0.53101 0.54426 0.54888 0.57920 0.58323 0.60316 0.62977 0.65548 0.66716 0.67324 0.74804 0.90949 0.93912 0.94525 0.96094 0.97006 0.97972 0.98733 0.99610 1.01175 1.01601 1.02671 1.07002 1.07621 1.08448 1.09082 1.10168 1.14078 1.22599 1.24092 1.24366 1.25302 1.26455 1.29017 1.31751 1.31917 1.32598 1.34446 1.35646 1.36711 1.37616 1.37794 1.38709 1.39552 1.40879 1.42879 1.43733 1.45735 1.46412 1.49827 1.51304 1.53933 1.56047 1.56442 1.58752 1.61260 1.61892 1.64420 1.66910 1.73093 1.74755 1.76458 1.80331 1.86816 1.93277 1.97258 2.00141 2.00985 2.01460 2.02710 2.04758 2.08582 2.17919 2.21454 2.26135 2.28000 2.30924 2.34910 2.36792 2.38271 2.40319 2.59169 2.59674 2.62865 2.64983 2.67875 2.68497 2.72680 2.75184 2.84243 2.86180 3.07823 3.08472 3.09353 3.10927 3.15518 3.15660 3.16212 3.18184 3.20259 3.25857 3.29185 3.30057 3.32270 3.32493 3.44447 3.60313 3.65634 3.69491 3.70438 3.76832 3.77051 3.78776 3.80401 3.80517 3.83055 3.83602 3.87119 3.88045 3.88746 3.90121 3.90475 3.91120 3.95701 3.96000 4.08107 4.23602 4.24956 4.37351 4.64020 4.65303 4.97047 4.99027 4.99810 4.99920 5.07237 5.34361 5.36700 5.39031 5.39346 5.52794 5.60974 5.61522 5.64581 5.65105 5.76040 6.28472 6.30218 6.35083 6.39348 6.40849 6.43814 6.46144 6.56886 6.68626 14.53105 49.86288 49.86934 49.88222 49.91260 49.94683 66.81344 66.82805 66.84124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.597537 -0.737815 0.428245 -0.657231 0.320813 0.326244 0.324883 -0.905957 0.594938 -0.668736 0.326450 0.335600 -0.744025 0.327252 0.434163 0.942958 -0.425681 -0.390806 -0.428832 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.016674 -0.011535 0.286518 -0.006686 0.017390 0.942958 -0.425681 -0.390806 -0.428832 -0.00000 -2.31460027e-01 1.68216174e+00 1.16973446e+00 7.62060042e+01 -8.89880250e-02 7.02671185e+01 9.06072116e-01 1.77646540e+00 6.34015643e+01 -18.0127 -12.4620 -6.7494 0.0007 0.0010 0.0010 30.2720 31.2064 36.2033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1766 30.0350 34.3629 70.4843 83.5326 105.9474 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF24 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.3617495766 19 19 19 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) -0.0174411097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065550 0.000000 3.647838 0.986586 0.000000 3.225446 6.231079 6.675712 0.000000 3.829743 6.719083 7.136096 0.965670 0.000000 3.341600 0.966112 1.556860 6.396665 6.773784 0.000000 2.902609 5.762082 6.089843 0.971035 1.537110 6.001448 0.000000 1.026366 2.557487 2.927567 3.849591 4.455362 3.043134 3.296364 0.000000 1.668531 1.531352 1.996148 4.772919 5.318542 2.073006 4.265826 1.026820 0.000000 4.770796 2.732514 1.763288 7.407893 7.820765 3.195904 6.653437 3.854877 3.227862 0.000000 5.369153 3.236678 2.304834 8.044894 8.527211 3.827023 7.275628 4.414392 3.801065 0.965652 0.000000 4.277013 2.910786 2.092723 6.679117 7.105445 3.466497 5.872917 3.304232 2.909867 0.970916 1.537552 0.000000 1.533329 4.225653 4.957784 2.736193 3.262861 4.278775 2.909331 2.559144 3.065906 6.223089 6.849167 5.776517 0.000000 2.070422 4.276352 5.034880 3.220781 3.500158 4.109248 3.446768 3.038106 3.336226 6.367389 7.072136 6.012098 0.966138 0.000000 1.997258 4.958547 5.587377 1.769667 2.307674 5.041234 2.093205 2.928868 3.648609 6.667085 7.313278 6.107479 0.986341 1.555901 0.000000 2.140527 3.457258 3.451419 3.744625 4.179732 3.855905 2.930437 1.498156 2.140685 3.734869 4.381666 2.948846 3.458325 3.846289 3.453696 0.000000 2.619849 4.726353 4.798316 2.848725 3.351569 5.147789 1.910149 2.347547 3.273015 5.021056 5.573571 4.154313 3.551194 4.116790 3.187591 1.407811 0.000000 2.712427 3.727921 3.694715 3.995828 4.124695 3.789676 3.289864 2.384966 2.713440 3.956661 4.794935 3.328954 3.724160 3.773219 3.693436 1.398306 2.301441 0.000000 3.272343 3.546846 3.182564 5.022615 5.482863 4.122274 4.142376 2.347109 2.618861 2.853777 3.343755 1.916121 4.727613 5.138267 4.800671 1.407612 2.307063 2.302281 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8307,1.1271,-.3666;-2.115,1.9201,-.0643;-2.793,1.2116,.0436;3.711,-.2896,-.0504;4.093,-.4961,.8122;-2.0514,2.3552,.7959;2.9304,-.8623,-.1243;-.0048,.5687,-.5753;-.8377,1.1248,-.3487;-3.6948,-.3016,.1219;-4.3134,-.3909,-.6142;-2.9425,-.8702,-.1093;2.1105,1.929,-.1013;2.0577,2.3511,.7662;2.7941,1.2235,-.0131;.0034,-.8111,.0084;1.1525,-1.4709,-.4671;.0197,-.7593,1.4056;-1.1544,-1.4732,-.4417; 1.6929697 0.6611770 0.5288882 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= 258 RedAO= T EigKep= 2.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106807601365 -707.106807601 1 7.048396138026e+02 -2.780964501457e+03 8.176639831907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT53.300S Fri Apr 21 22:39:45 2023 -24.65704 -24.65691 -24.64905 -19.16823 -19.13845 -19.13830 -19.13541 -19.13522 -6.87446 -1.21228 -1.17042 -1.16482 -1.06826 -1.03225 -1.02867 -1.01760 -1.01499 -0.59845 -0.58671 -0.55296 -0.54784 -0.54252 -0.53656 -0.53275 -0.51043 -0.50499 -0.43984 -0.43313 -0.42990 -0.41829 -0.41461 -0.41118 -0.40472 -0.39728 -0.38921 -0.37978 -0.37169 -0.34093 -0.33780 -0.33232 -0.33010 -0.00443 0.01494 0.02712 0.03848 0.06926 0.07320 0.10490 0.10732 0.12052 0.12474 0.13167 0.14544 0.15204 0.15942 0.16220 0.16666 0.16968 0.17652 0.18103 0.18928 0.20009 0.21080 0.22127 0.22980 0.23736 0.24357 0.24628 0.25194 0.26386 0.26995 0.27109 0.27955 0.28402 0.28809 0.29186 0.31020 0.32117 0.32696 0.33853 0.34862 0.35659 0.36639 0.37248 0.37845 0.40231 0.44069 0.45489 0.48351 0.49525 0.50169 0.50579 0.51356 0.51764 0.53101 0.54426 0.54888 0.57920 0.58323 0.60316 0.62977 0.65548 0.66716 0.67324 0.74804 0.90949 0.93912 0.94525 0.96094 0.97006 0.97972 0.98733 0.99610 1.01175 1.01601 1.02671 1.07002 1.07621 1.08448 1.09082 1.10168 1.14078 1.22599 1.24092 1.24366 1.25302 1.26455 1.29017 1.31751 1.31917 1.32598 1.34446 1.35646 1.36711 1.37616 1.37794 1.38709 1.39552 1.40879 1.42879 1.43733 1.45735 1.46412 1.49827 1.51304 1.53933 1.56047 1.56442 1.58752 1.61260 1.61892 1.64420 1.66910 1.73093 1.74755 1.76458 1.80331 1.86816 1.93277 1.97258 2.00141 2.00985 2.01460 2.02710 2.04758 2.08582 2.17919 2.21454 2.26135 2.28000 2.30924 2.34910 2.36792 2.38271 2.40319 2.59169 2.59674 2.62865 2.64983 2.67875 2.68497 2.72680 2.75184 2.84243 2.86180 3.07823 3.08472 3.09353 3.10927 3.15518 3.15660 3.16212 3.18184 3.20259 3.25857 3.29185 3.30057 3.32270 3.32493 3.44447 3.60313 3.65634 3.69491 3.70438 3.76832 3.77051 3.78776 3.80401 3.80517 3.83055 3.83602 3.87119 3.88045 3.88746 3.90121 3.90475 3.91120 3.95701 3.96000 4.08107 4.23602 4.24956 4.37351 4.64020 4.65303 4.97047 4.99027 4.99810 4.99920 5.07237 5.34361 5.36700 5.39031 5.39346 5.52794 5.60974 5.61522 5.64581 5.65105 5.76040 6.28472 6.30218 6.35083 6.39347 6.40849 6.43814 6.46144 6.56886 6.68626 14.53105 49.86288 49.86934 49.88222 49.91260 49.94683 66.81344 66.82805 66.84124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.597537 -0.737815 0.428245 -0.657231 0.320813 0.326244 0.324883 -0.905957 0.594938 -0.668736 0.326450 0.335600 -0.744025 0.327252 0.434163 0.942958 -0.425681 -0.390806 -0.428832 0.00000 -0.5883 4.2756 2.9732 5.2409 -42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990 8.5926 -3.8259 -4.7667 -0.8007 16.2505 9.0990 -31.5215 10.2178 1.3445 0.7044 -8.5537 17.3289 2.8514 6.1787 26.0887 -7.8414 -1416.9568 -545.9016 -148.5196 -5.8434 303.8039 -1.7035 56.8020 16.6417 15.6260 -358.5058 -260.5397 -106.7377 42.0111 6.7924 -2.5498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068076 RMSD=1.278e-09 Dipole=0.9598061,1.1032902,1.4536311 Quadrupole=-9.77418,1.2234174,8.5507626,3.5813058,6.6708421,-8.9676985 PG=C01 [X(B1F3H10O5)] 0 1.3507867229 -0.4331431252 0.1870035989 0 1.1386128237 2.5809309088 -0.3306218425 0 0.2906494668 2.9490584567 -0.6752841086 0 0.7542301542 -3.4826845355 1.0518252707 0 0.337218881 -3.7086986978 1.8929783814 0 1.2015431214 2.8812564915 0.5854654577 0 0.0694538255 -3.0123352323 0.5490706147 0 0.7166024916 0.061363 -0.4507275607 0 0.893360538 1.0699842431 -0.3745711702 0 -1.3139070536 3.209915889 -1.3583179943 0 -1.2703086391 3.5662998543 -2.2547404337 0 -1.521509574 2.2680719432 -1.4701592926 0 2.2963712624 -1.2229817189 1.0997591365 0 2.3137782862 -0.8213045518 1.9782669126 0 1.8246754323 -2.0822861294 1.2091559731 0 -0.723990649 -0.3316870756 -0.3295838805 0 -0.8095602991 -1.7197053809 -0.5487052115 0 -1.2214247898 -0.0113259181 0.9373759859 0 -1.4414604052 0.359194467 -1.3242156003 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF24 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.3617495766 19 19 19 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) -0.0174411097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065550 0.000000 3.647838 0.986586 0.000000 3.225446 6.231079 6.675712 0.000000 3.829743 6.719083 7.136096 0.965670 0.000000 3.341600 0.966112 1.556860 6.396665 6.773784 0.000000 2.902609 5.762082 6.089843 0.971035 1.537110 6.001448 0.000000 1.026366 2.557487 2.927567 3.849591 4.455362 3.043134 3.296364 0.000000 1.668531 1.531352 1.996148 4.772919 5.318542 2.073006 4.265826 1.026820 0.000000 4.770796 2.732514 1.763288 7.407893 7.820765 3.195904 6.653437 3.854877 3.227862 0.000000 5.369153 3.236678 2.304834 8.044894 8.527211 3.827023 7.275628 4.414392 3.801065 0.965652 0.000000 4.277013 2.910786 2.092723 6.679117 7.105445 3.466497 5.872917 3.304232 2.909867 0.970916 1.537552 0.000000 1.533329 4.225653 4.957784 2.736193 3.262861 4.278775 2.909331 2.559144 3.065906 6.223089 6.849167 5.776517 0.000000 2.070422 4.276352 5.034880 3.220781 3.500158 4.109248 3.446768 3.038106 3.336226 6.367389 7.072136 6.012098 0.966138 0.000000 1.997258 4.958547 5.587377 1.769667 2.307674 5.041234 2.093205 2.928868 3.648609 6.667085 7.313278 6.107479 0.986341 1.555901 0.000000 2.140527 3.457258 3.451419 3.744625 4.179732 3.855905 2.930437 1.498156 2.140685 3.734869 4.381666 2.948846 3.458325 3.846289 3.453696 0.000000 2.619849 4.726353 4.798316 2.848725 3.351569 5.147789 1.910149 2.347547 3.273015 5.021056 5.573571 4.154313 3.551194 4.116790 3.187591 1.407811 0.000000 2.712427 3.727921 3.694715 3.995828 4.124695 3.789676 3.289864 2.384966 2.713440 3.956661 4.794935 3.328954 3.724160 3.773219 3.693436 1.398306 2.301441 0.000000 3.272343 3.546846 3.182564 5.022615 5.482863 4.122274 4.142376 2.347109 2.618861 2.853777 3.343755 1.916121 4.727613 5.138267 4.800671 1.407612 2.307063 2.302281 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8307,1.1271,-.3666;-2.115,1.9201,-.0643;-2.793,1.2116,.0436;3.711,-.2896,-.0504;4.093,-.4961,.8122;-2.0514,2.3552,.7959;2.9304,-.8623,-.1243;-.0048,.5687,-.5753;-.8377,1.1248,-.3487;-3.6948,-.3016,.1219;-4.3134,-.3909,-.6142;-2.9425,-.8702,-.1093;2.1105,1.929,-.1013;2.0577,2.3511,.7662;2.7941,1.2235,-.0131;.0034,-.8111,.0084;1.1525,-1.4709,-.4671;.0197,-.7593,1.4056;-1.1544,-1.4732,-.4417; 1.6929697 0.6611770 0.5288882 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= 258 RedAO= T EigKep= 2.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106807601365 -707.106807601 1 7.048396138026e+02 -2.780964501457e+03 8.176639831907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9643 155.67 0.0558 0.000 41 42 0.63127 41 43 0.29304 -706.814124840 2 Singlet-A 8.0461 154.09 0.0791 0.000 40 42 0.61473 40 43 -0.32754 3 Singlet-A 8.1719 151.72 0.1106 0.000 38 43 0.16056 39 42 0.65381 39 44 0.10903 4 Singlet-A 8.2551 150.19 0.0175 0.000 38 42 0.65607 39 43 0.18884 5 Singlet-A 8.7130 142.30 0.0098 0.000 41 42 -0.29665 41 43 0.61325 6 Singlet-A 8.7391 141.87 0.0121 0.000 40 42 0.33251 40 43 0.59228 40 46 0.11713 7 Singlet-A 8.8981 139.34 0.0062 0.000 37 42 -0.23351 38 42 -0.19097 39 43 0.61438 8 Singlet-A 8.9882 137.94 0.0033 0.000 38 43 0.62773 39 42 -0.17892 41 44 0.19244 9 Singlet-A 9.0717 136.67 0.0073 0.000 38 43 -0.23750 41 44 0.62779 10 Singlet-A 9.1184 135.97 0.0279 0.000 37 42 0.45798 38 44 -0.13592 39 43 0.22571 39 44 0.16072 40 44 -0.41611 11 Singlet-A 9.1464 135.55 0.0027 0.000 37 42 0.42309 40 44 0.51898 41 44 0.12057 12 Singlet-A 9.2233 134.43 0.0111 0.000 37 42 -0.11072 39 44 0.65027 40 44 0.13645 41 44 -0.10179 13 Singlet-A 9.3084 133.20 0.0039 0.000 37 42 0.15271 38 44 0.65872 14 Singlet-A 9.3360 132.80 0.0011 0.000 36 42 0.69023 15 Singlet-A 9.3773 132.22 0.0021 0.000 41 45 0.69864 16 Singlet-A 9.4553 131.13 0.0003 0.000 40 45 0.69513 17 Singlet-A 9.5647 129.63 0.0040 0.000 35 42 0.10078 39 45 0.69043 18 Singlet-A 9.6020 129.12 0.0218 0.000 34 43 0.10397 35 42 0.63277 38 45 -0.18522 39 45 -0.11125 19 Singlet-A 9.6270 128.79 0.0071 0.000 35 42 0.18321 38 45 0.67153 20 Singlet-A 9.7733 126.86 0.0246 0.000 32 43 0.10945 34 42 0.56311 35 43 0.18177 36 43 -0.22880 37 43 0.21409 PT2353.200S Fri Apr 21 22:44:40 2023 -24.65704 -24.65691 -24.64905 -19.16823 -19.13845 -19.13830 -19.13541 -19.13522 -6.87446 -1.21228 -1.17042 -1.16482 -1.06826 -1.03225 -1.02867 -1.01760 -1.01499 -0.59845 -0.58671 -0.55296 -0.54784 -0.54252 -0.53656 -0.53275 -0.51043 -0.50499 -0.43984 -0.43313 -0.42990 -0.41829 -0.41461 -0.41118 -0.40472 -0.39728 -0.38921 -0.37978 -0.37169 -0.34093 -0.33780 -0.33232 -0.33010 -0.00443 0.01494 0.02712 0.03848 0.06926 0.07320 0.10490 0.10732 0.12052 0.12474 0.13167 0.14544 0.15204 0.15942 0.16220 0.16666 0.16968 0.17652 0.18103 0.18928 0.20009 0.21080 0.22127 0.22980 0.23736 0.24357 0.24628 0.25194 0.26386 0.26995 0.27109 0.27955 0.28402 0.28809 0.29186 0.31020 0.32117 0.32696 0.33853 0.34862 0.35659 0.36639 0.37248 0.37845 0.40231 0.44069 0.45489 0.48351 0.49525 0.50169 0.50579 0.51356 0.51764 0.53101 0.54426 0.54888 0.57920 0.58323 0.60316 0.62977 0.65548 0.66716 0.67324 0.74804 0.90949 0.93912 0.94525 0.96094 0.97006 0.97972 0.98733 0.99610 1.01175 1.01601 1.02671 1.07002 1.07621 1.08448 1.09082 1.10168 1.14078 1.22599 1.24092 1.24366 1.25302 1.26455 1.29017 1.31751 1.31917 1.32598 1.34446 1.35646 1.36711 1.37616 1.37794 1.38709 1.39552 1.40879 1.42879 1.43733 1.45735 1.46412 1.49827 1.51304 1.53933 1.56047 1.56442 1.58752 1.61260 1.61892 1.64420 1.66910 1.73093 1.74755 1.76458 1.80331 1.86816 1.93277 1.97258 2.00141 2.00985 2.01460 2.02710 2.04758 2.08582 2.17919 2.21454 2.26135 2.28000 2.30924 2.34910 2.36792 2.38271 2.40319 2.59169 2.59674 2.62865 2.64983 2.67875 2.68497 2.72680 2.75184 2.84243 2.86180 3.07823 3.08472 3.09353 3.10927 3.15518 3.15660 3.16212 3.18184 3.20259 3.25857 3.29185 3.30057 3.32270 3.32493 3.44447 3.60313 3.65634 3.69491 3.70438 3.76832 3.77051 3.78776 3.80401 3.80517 3.83055 3.83602 3.87119 3.88045 3.88746 3.90121 3.90475 3.91120 3.95701 3.96000 4.08107 4.23602 4.24956 4.37351 4.64020 4.65303 4.97047 4.99027 4.99810 4.99920 5.07237 5.34361 5.36700 5.39031 5.39346 5.52794 5.60974 5.61522 5.64581 5.65105 5.76040 6.28472 6.30218 6.35083 6.39347 6.40849 6.43814 6.46144 6.56886 6.68626 14.53105 49.86288 49.86934 49.88222 49.91260 49.94683 66.81344 66.82805 66.84124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.597537 -0.737815 0.428245 -0.657231 0.320813 0.326244 0.324883 -0.905957 0.594938 -0.668736 0.326450 0.335600 -0.744025 0.327252 0.434163 0.942958 -0.425681 -0.390806 -0.428832 -0.00000 -0.5883 4.2756 2.9732 5.2409 -42.9812 -55.3997 -56.3406 -0.8007 16.2505 9.0990 8.5926 -3.8259 -4.7667 -0.8007 16.2505 9.0990 -31.5215 10.2178 1.3445 0.7044 -8.5537 17.3289 2.8514 6.1787 26.0887 -7.8414 -1416.9568 -545.9016 -148.5196 -5.8434 303.8039 -1.7035 56.8020 16.6417 15.6260 -358.5058 -260.5397 -106.7377 42.0111 6.7924 -2.5498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068076 RMSD=1.278e-09 PG=C01 [X(B1F3H10O5)] 0 1.3507867229 -0.4331431252 0.1870035989 0 1.1386128237 2.5809309088 -0.3306218425 0 0.2906494668 2.9490584567 -0.6752841086 0 0.7542301542 -3.4826845355 1.0518252707 0 0.337218881 -3.7086986978 1.8929783814 0 1.2015431214 2.8812564915 0.5854654577 0 0.0694538255 -3.0123352323 0.5490706147 0 0.7166024916 0.061363 -0.4507275607 0 0.893360538 1.0699842431 -0.3745711702 0 -1.3139070536 3.209915889 -1.3583179943 0 -1.2703086391 3.5662998543 -2.2547404337 0 -1.521509574 2.2680719432 -1.4701592926 0 2.2963712624 -1.2229817189 1.0997591365 0 2.3137782862 -0.8213045518 1.9782669126 0 1.8246754323 -2.0822861294 1.2091559731 0 -0.723990649 -0.3316870756 -0.3295838805 0 -0.8095602991 -1.7197053809 -0.5487052115 0 -1.2214247898 -0.0113259181 0.9373759859 0 -1.4414604052 0.359194467 -1.3242156003 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.3508,-.4331,.187;1.1386,2.5809,-.3306;.2906,2.9491,-.6753;.7542,-3.4827,1.0518;.3372,-3.7087,1.893;1.2015,2.8813,.5855;.0695,-3.0123,.5491;.7166,.0614,-.4507;.8934,1.07,-.3746;-1.3139,3.2099,-1.3583;-1.2703,3.5663,-2.2547;-1.5215,2.2681,-1.4702;2.2964,-1.223,1.0998;2.3138,-.8213,1.9783;1.8247,-2.0823,1.2092;-.724,-.3317,-.3296;-.8096,-1.7197,-.5487;-1.2214,-.0113,.9374;-1.4415,.3592,-1.3242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF24 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 551.3617495766 19 19 19 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) -0.0174411097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.065550 0.000000 3.647838 0.986586 0.000000 3.225446 6.231079 6.675712 0.000000 3.829743 6.719083 7.136096 0.965670 0.000000 3.341600 0.966112 1.556860 6.396665 6.773784 0.000000 2.902609 5.762082 6.089843 0.971035 1.537110 6.001448 0.000000 1.026366 2.557487 2.927567 3.849591 4.455362 3.043134 3.296364 0.000000 1.668531 1.531352 1.996148 4.772919 5.318542 2.073006 4.265826 1.026820 0.000000 4.770796 2.732514 1.763288 7.407893 7.820765 3.195904 6.653437 3.854877 3.227862 0.000000 5.369153 3.236678 2.304834 8.044894 8.527211 3.827023 7.275628 4.414392 3.801065 0.965652 0.000000 4.277013 2.910786 2.092723 6.679117 7.105445 3.466497 5.872917 3.304232 2.909867 0.970916 1.537552 0.000000 1.533329 4.225653 4.957784 2.736193 3.262861 4.278775 2.909331 2.559144 3.065906 6.223089 6.849167 5.776517 0.000000 2.070422 4.276352 5.034880 3.220781 3.500158 4.109248 3.446768 3.038106 3.336226 6.367389 7.072136 6.012098 0.966138 0.000000 1.997258 4.958547 5.587377 1.769667 2.307674 5.041234 2.093205 2.928868 3.648609 6.667085 7.313278 6.107479 0.986341 1.555901 0.000000 2.140527 3.457258 3.451419 3.744625 4.179732 3.855905 2.930437 1.498156 2.140685 3.734869 4.381666 2.948846 3.458325 3.846289 3.453696 0.000000 2.619849 4.726353 4.798316 2.848725 3.351569 5.147789 1.910149 2.347547 3.273015 5.021056 5.573571 4.154313 3.551194 4.116790 3.187591 1.407811 0.000000 2.712427 3.727921 3.694715 3.995828 4.124695 3.789676 3.289864 2.384966 2.713440 3.956661 4.794935 3.328954 3.724160 3.773219 3.693436 1.398306 2.301441 0.000000 3.272343 3.546846 3.182564 5.022615 5.482863 4.122274 4.142376 2.347109 2.618861 2.853777 3.343755 1.916121 4.727613 5.138267 4.800671 1.407612 2.307063 2.302281 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8307,1.1271,-.3666;-2.115,1.9201,-.0643;-2.793,1.2116,.0436;3.711,-.2896,-.0504;4.093,-.4961,.8122;-2.0514,2.3552,.7959;2.9304,-.8623,-.1243;-.0048,.5687,-.5753;-.8377,1.1248,-.3487;-3.6948,-.3016,.1219;-4.3134,-.3909,-.6142;-2.9425,-.8702,-.1093;2.1105,1.929,-.1013;2.0577,2.3511,.7662;2.7941,1.2235,-.0131;.0034,-.8111,.0084;1.1525,-1.4709,-.4671;.0197,-.7593,1.4056;-1.1544,-1.4732,-.4417; 1.6929697 0.6611770 0.5288882 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= 441 RedAO= T EigKep= 5.42D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.110601754945 -707.126700745119 -0.016098990174 -707.143059043815 -0.016358298696 -707.143195533096 -0.000136489281 -707.143204884597 -0.000009351502 -707.143205667878 -0.000000783281 -707.143205700232 -0.000000032354 -707.143205708752 -0.000000008519 -707.143205708782 -0.000000000030 -707.143205708835 -0.000000000053 -707.143205709 10 7.047355375204e+02 -2.781166471291e+03 8.179336311992e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT982.800S Fri Apr 21 22:46:44 2023 -24.65509 -24.65497 -24.64691 -19.16601 -19.13806 -19.13790 -19.13511 -19.13490 -6.86382 -1.20831 -1.16723 -1.16150 -1.06591 -1.03105 -1.02733 -1.01634 -1.01363 -0.59491 -0.58441 -0.55111 -0.54644 -0.54068 -0.53518 -0.53004 -0.50751 -0.50217 -0.43910 -0.43175 -0.42876 -0.41772 -0.41411 -0.41066 -0.40400 -0.39704 -0.38878 -0.37899 -0.37108 -0.34082 -0.33772 -0.33254 -0.33027 -0.00501 0.01440 0.02640 0.03765 0.06759 0.07135 0.09929 0.10570 0.11627 0.12133 0.12893 0.14424 0.15011 0.15700 0.15991 0.16447 0.16680 0.17119 0.17806 0.18542 0.19566 0.20499 0.20887 0.22530 0.23193 0.23720 0.24253 0.24916 0.25289 0.25704 0.26521 0.26718 0.26803 0.27973 0.28154 0.29213 0.30350 0.31881 0.32355 0.34181 0.35051 0.35759 0.36708 0.37186 0.38663 0.39513 0.42439 0.43045 0.44056 0.45382 0.46378 0.47418 0.48858 0.49631 0.50632 0.52299 0.52504 0.53335 0.54018 0.54878 0.57270 0.58716 0.59951 0.61441 0.62435 0.64418 0.64620 0.65929 0.66746 0.68683 0.70712 0.72402 0.72802 0.73515 0.75087 0.75824 0.78227 0.80260 0.80898 0.81331 0.82016 0.83456 0.84049 0.86890 0.87774 0.90541 0.91065 0.92069 0.93974 0.94992 0.96228 0.96657 0.96995 0.99639 0.99902 1.01343 1.02199 1.03957 1.04319 1.06364 1.06937 1.08323 1.09634 1.10625 1.11927 1.12047 1.14409 1.15699 1.16221 1.17394 1.18435 1.18943 1.21537 1.22169 1.23113 1.23557 1.26476 1.27015 1.28169 1.28341 1.29625 1.30095 1.31290 1.32303 1.32701 1.34392 1.35531 1.36619 1.38619 1.39063 1.39802 1.41376 1.42589 1.43981 1.45182 1.47331 1.49421 1.51205 1.53491 1.54411 1.55730 1.56962 1.57984 1.59276 1.60675 1.61697 1.62412 1.64210 1.66175 1.66548 1.67309 1.69174 1.70730 1.73388 1.76062 1.77908 1.78194 1.79344 1.82467 1.85376 1.86324 1.89627 2.00554 2.01925 2.04145 2.07660 2.08913 2.15248 2.16008 2.18985 2.25407 2.28194 2.28627 2.31848 2.35931 2.41571 2.52890 2.55287 2.61193 2.62946 2.68101 2.70945 2.75172 2.75907 2.76579 2.78385 2.78891 2.81162 2.82272 2.85493 2.86267 2.96038 3.04454 3.11105 3.13131 3.13513 3.15846 3.18365 3.22293 3.23771 3.28503 3.29210 3.29993 3.31632 3.33483 3.33889 3.37755 3.39780 3.42792 3.43697 3.44301 3.46379 3.47396 3.49414 3.51968 3.53803 3.54388 3.60492 3.65325 3.68736 3.71459 3.73086 3.77486 3.78317 3.81391 4.01334 4.01984 4.03067 4.05206 4.09142 4.12407 4.13409 4.14746 4.17771 4.18751 4.21329 4.28336 4.29187 4.32295 4.35896 4.45518 4.61016 4.61760 4.62665 4.63228 4.63607 4.67029 4.67700 4.67867 4.70190 4.71640 4.72712 4.73977 4.76449 4.77786 4.78287 4.82327 4.84291 4.84940 4.86195 4.88335 4.93593 4.94897 4.95019 4.96955 5.01397 5.02155 5.03390 5.05460 5.06485 5.11286 5.12580 5.13133 5.16749 5.17732 5.17959 5.18753 5.21530 5.25360 5.26176 5.27420 5.28802 5.31414 5.32241 5.34499 5.36005 5.37398 5.40273 5.41602 5.43347 5.43658 5.49073 5.54801 5.55072 5.56895 5.58935 5.60647 5.60814 5.63233 5.65923 5.69462 5.71175 5.72576 5.75046 5.75742 5.80629 5.80861 5.81877 5.90628 5.92978 6.07489 6.37574 6.41855 6.47429 6.48460 6.52945 6.60326 6.64049 6.64182 6.64498 6.65233 6.65338 6.70935 6.71141 6.75008 6.76414 6.77777 6.85883 6.90808 6.91003 6.93281 6.94725 6.95494 6.98956 6.99945 7.00572 7.02935 7.04299 7.07588 7.08306 7.14090 7.16684 7.21373 7.35159 7.35455 7.39452 7.41775 7.45330 7.64111 8.04094 8.04632 14.35492 14.35580 14.37908 14.38229 14.39893 14.41266 14.41416 14.41809 14.43505 14.44549 14.44845 14.46208 14.46494 14.48286 14.57142 14.66975 14.67054 14.67921 14.68310 14.78119 14.94379 15.04210 15.04530 15.07386 15.07516 15.98986 19.32658 19.34159 19.34185 19.36234 19.36448 19.38001 19.39168 19.41401 19.44367 19.45954 19.47637 19.56721 19.57716 19.60647 19.64814 49.99557 49.99831 50.02237 50.02786 50.10247 66.97856 67.05981 67.07195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.687826 -0.785698 0.487747 -0.710598 0.292769 0.292050 0.398106 -1.169983 0.682296 -0.725300 0.296048 0.411044 -0.786263 0.288056 0.488710 1.350866 -0.509133 -0.471037 -0.517505 -0.00000 -0.5603 4.3741 2.7755 5.2105 -42.2805 -54.9000 -55.9254 -0.7563 15.4595 8.7420 8.7548 -3.8647 -4.8901 -0.7563 15.4595 8.7420 -30.1685 11.0765 1.2187 0.6875 -7.2403 16.5327 2.7660 6.2640 25.0542 -7.6314 -1396.2884 -541.6914 -147.9320 -5.3738 291.1384 -1.6133 54.7186 15.7861 15.0672 -358.7941 -258.2660 -105.9274 39.6947 6.3463 -2.5105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1432057 RMSD=2.844e-09 Dipole=1.0273125,1.0903438,1.3993504 Quadrupole=-9.4795078,1.4837671,7.9957407,3.2714071,6.4800169,-8.7118381 PG=C01 [X(B1F3H10O5)] 0 1.3507867229 -0.4331431252 0.1870035989 0 1.1386128237 2.5809309088 -0.3306218425 0 0.2906494668 2.9490584567 -0.6752841086 0 0.7542301542 -3.4826845355 1.0518252707 0 0.337218881 -3.7086986978 1.8929783814 0 1.2015431214 2.8812564915 0.5854654577 0 0.0694538255 -3.0123352323 0.5490706147 0 0.7166024916 0.061363 -0.4507275607 0 0.893360538 1.0699842431 -0.3745711702 0 -1.3139070536 3.209915889 -1.3583179943 0 -1.2703086391 3.5662998543 -2.2547404337 0 -1.521509574 2.2680719432 -1.4701592926 0 2.2963712624 -1.2229817189 1.0997591365 0 2.3137782862 -0.8213045518 1.9782669126 0 1.8246754323 -2.0822861294 1.2091559731 0 -0.723990649 -0.3316870756 -0.3295838805 0 -0.8095602991 -1.7197053809 -0.5487052115 0 -1.2214247898 -0.0113259181 0.9373759859 0 -1.4414604052 0.359194467 -1.3242156003