Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization 5H2O-BF3/ CONF9 gas 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 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:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5105,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6382,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8053;-1.0884,-1.2369,-1.2513; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070904/Gau-14381.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070904/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF9/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF9 gas 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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0225 1.5207 0.9597 0.987 1.5364 0.9657 0.9595 1.7247 1.7197 1.0173 1.5286 0.9613 0.9856 0.9663 0.9607 1.3858 1.4077 1.3667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 6 6 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.2311 113.1082 103.5287 105.4064 101.9567 112.5928 112.435 113.1682 116.074 107.0744 103.2232 105.5155 100.2514 108.1878 103.9307 107.064 108.729 106.7049 109.5716 113.6669 110.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.2017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8737 180.4937 168.9609 185.0027 168.408 186.7491 171.3778 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 3 3 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 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -106.8324 121.1711 139.7549 7.7585 -88.4933 164.9011 27.917 -78.6886 -21.5641 87.878 88.6276 -161.9303 162.4753 -87.8516 -65.2317 44.4413 167.9652 -73.7357 45.9243 -59.8478 58.4513 178.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 564.6526102515 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= 2.31D-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) 0.00120 0.00161 0.00324 0.00426 0.00670 0.00895 0.01219 0.01598 0.02343 0.02709 0.02745 0.03184 0.03539 0.03942 0.04310 0.04674 0.04909 0.05430 0.05846 0.06468 0.07510 0.08319 0.09214 0.10556 0.10780 0.11351 0.12460 0.13971 0.14721 0.14776 0.16238 0.17665 0.22928 0.25175 0.26289 0.30530 0.35057 0.42636 0.43807 0.46325 0.49896 0.50191 0.50540 0.53729 0.54524 0.55282 0.55432 0.55668 0.56350 1.09010 1.12230 -1.92617000e-09 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 1.91786 2.95387 1.81794 1.86667 2.98886 1.83889 1.81696 3.27963 3.26541 1.90900 2.89660 1.81958 1.86374 1.83847 1.81841 2.63996 2.68409 2.58707 1.86611 2.07973 1.84365 1.86073 1.79401 2.17670 1.94928 1.96513 1.99799 1.98284 1.82362 1.85720 1.75224 2.07774 1.84445 1.86200 1.88157 1.86958 1.90470 1.99641 1.94416 3.02626 2.97416 3.12035 2.90752 3.17332 2.91151 3.27022 2.94538 -1.75265 2.29235 2.45396 0.21578 -1.93735 2.40237 0.23397 -1.70949 -0.15276 1.88513 1.88792 -2.35737 2.72765 -1.56309 -1.31628 0.67617 3.05462 -1.18471 0.90944 -0.97727 1.06659 -3.12245 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00008 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00007 0.00004 0.00002 0.00003 -0.00002 -0.00000 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00009 0.00009 0.00004 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00008 -0.00000 -0.00002 -0.00005 0.00002 -0.00004 0.00023 0.00028 0.00024 0.00029 -0.00022 -0.00036 -0.00029 -0.00042 -0.00001 0.00002 0.00004 0.00007 0.00014 0.00017 0.00006 0.00009 -0.00012 -0.00010 -0.00009 -0.00018 -0.00016 -0.00015 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00004 -0.00007 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00000 -0.00000 0.00000 0.00004 0.00002 0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00006 0.00004 -0.00009 -0.00006 -0.00012 -0.00010 0.00004 0.00005 0.00004 0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00009 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00007 -0.00009 -0.00004 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00012 0.00008 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00008 -0.00002 -0.00005 0.00002 -0.00000 0.00025 0.00029 0.00024 0.00028 -0.00019 -0.00034 -0.00024 -0.00038 -0.00010 -0.00005 -0.00008 -0.00003 0.00019 0.00022 0.00010 0.00013 -0.00014 -0.00013 -0.00013 -0.00023 -0.00022 -0.00022 1.91786 2.95388 1.81795 1.86667 2.98888 1.83888 1.81696 3.27972 3.26535 1.90900 2.89659 1.81958 1.86373 1.83846 1.81841 2.63996 2.68409 2.58708 1.86612 2.07968 1.84370 1.86075 1.79407 2.17661 1.94925 1.96512 1.99795 1.98290 1.82360 1.85721 1.75236 2.07782 1.84449 1.86200 1.88156 1.86958 1.90470 1.99640 1.94416 3.02628 2.97411 3.12044 2.90744 3.17330 2.91146 3.27023 2.94538 -1.75240 2.29263 2.45421 0.21606 -1.93754 2.40204 0.23373 -1.70987 -0.15286 1.88508 1.88784 -2.35740 2.72784 -1.56287 -1.31618 0.67630 3.05448 -1.18484 0.90931 -0.97749 1.06637 -3.12267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000846 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.329982e-09 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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0149 1.5631 0.962 0.9878 1.5816 0.9731 0.9615 1.7355 1.728 1.0102 1.5328 0.9629 0.9862 0.9729 0.9623 1.397 1.4204 1.369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 11 6 6 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9201 119.16 105.6335 106.6122 102.789 124.7155 111.6856 112.5937 114.4763 113.6083 104.4859 106.4097 100.3961 119.0457 105.6792 106.6845 107.8061 107.1189 109.1311 114.3857 111.3921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 12 1 6 9 10 13 8 10 10 13 8 5 4 7 2 5 4 7 -1 -1 -1 -1 -2 -2 -2 173.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4067 178.7832 166.5887 181.8181 166.8174 187.3695 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 3 3 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 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 -100.4196 131.3417 140.6018 12.3631 -111.0022 137.6458 13.4055 -97.9465 -8.7527 108.0101 108.1699 -135.0673 156.2827 -89.5582 -75.4175 38.7416 175.0168 -67.8788 52.107 -55.9934 61.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183409300 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:-.9094,1.1975,-.6795;1.9416,1.9068,.4043;2.5334,2.3878,-.1782;-2.6859,.121,1.7477;-1.9784,-.5106,1.5659;2.4492,1.125,.7289;-2.4301,.5635,2.5598;.0083,.7636,-.803;.7481,1.2797,-.3327;-2.3466,1.6383,-.45;-2.877,1.2473,-1.1499;-2.6009,1.1586,.3727;3.0768,-.4455,1.0404;2.7163,-.9278,.2846;2.6071,-.8121,1.794;-.0057,-.7479,-.5756;1.2056,-1.2395,-1.0355;-.1217,-.9962,.8052;-1.0884,-1.2369,-1.2513; 0.000000 3.131427 0.000000 3.677127 0.959666 0.000000 3.194740 5.138839 6.007429 0.000000 3.016924 4.749617 5.639033 0.965704 0.000000 3.642642 0.987027 1.557145 5.330596 4.793610 0.000000 3.634240 5.055944 5.954966 0.959514 1.531531 5.241676 0.000000 1.022544 2.549899 3.066734 3.765314 3.343879 2.904329 4.158596 0.000000 1.695433 1.536448 2.106895 4.178962 3.774071 2.011074 4.356729 1.017307 0.000000 1.520727 4.380703 4.944747 2.692016 2.969261 4.965156 3.196969 2.536761 3.117679 0.000000 2.023633 5.105768 5.614025 3.114714 3.357542 5.649126 3.798582 2.946007 3.716226 0.961275 0.000000 1.992425 4.603789 5.308070 1.724698 2.144126 5.062723 2.273057 2.888912 3.424662 0.985615 1.549957 0.000000 4.641885 2.688211 3.131764 5.833537 5.082819 1.719681 5.801113 3.778309 3.206914 5.998043 6.565841 5.937588 0.000000 4.311846 2.940962 3.352751 5.694303 4.884257 2.117212 5.821220 3.372985 3.021219 5.723415 6.170390 5.712567 0.966331 0.000000 4.745775 3.125120 3.759577 5.374843 4.601040 2.216209 5.277538 3.997611 3.514857 5.964801 6.556129 5.746901 0.960696 1.517804 0.000000 2.147554 3.434989 4.054338 3.651914 2.921235 3.351931 4.174717 1.528564 2.176782 3.345080 3.543322 3.356930 3.493461 2.860317 3.527827 0.000000 3.246365 3.537445 3.956698 4.974079 4.175672 3.201566 5.421769 2.345236 2.655096 4.608995 4.781736 4.714158 2.905311 2.030232 3.186341 1.385802 0.000000 2.763562 3.584022 4.412316 2.951577 2.064389 3.333856 3.292432 2.387494 2.689127 3.669645 4.055575 3.313116 3.254049 2.886186 2.908240 1.407745 2.282368 0.000000 2.507000 4.669496 5.235216 3.659290 3.042404 4.691881 4.423385 2.324982 3.248050 3.239102 3.062776 3.265473 4.819416 4.114631 4.807396 1.366749 2.304140 2.285142 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:-1.0297,.705,-1.0672;1.746,2.0233,-.4644;2.2807,2.2993,-1.212;-2.665,.4719,1.6674;-1.8993,-.1155,1.7027;2.3328,1.471,.1055;-2.447,1.2095,2.241;-.0743,.3406,-1.0619;.6145,1.0601,-.8552;-2.5017,1.0695,-.9524;-2.9969,.3972,-1.4287;-2.6983,.9157,.0011;3.1183,.1978,.9536;2.8007,-.5646,.4519;2.6953,.1029,1.811;.0661,-.9674,-.2836;1.3161,-1.486,-.5819;-.0108,-.6846,1.0933;-.9686,-1.7703,-.6747; 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1.3656167 0.7458061 0.6721217 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= 2.31D-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 3.72430448e-02 1.31873217e+00 3.68810080e-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 0.002576076 -0.001742426 -0.000277852 -0.001341223 0.000500141 0.000806655 0.002372161 0.002642686 -0.000986622 -0.002092293 0.001819340 -0.002135968 0.004653744 -0.003692374 -0.000908939 0.002089697 -0.000853611 0.000702850 0.000140934 0.000634218 0.003770863 -0.000141846 0.003185254 0.000434746 -0.002363706 -0.002189153 -0.001248301 0.000293310 0.001331203 0.000144906 -0.002467662 0.000019056 -0.002170106 -0.001474931 -0.000351498 0.000763321 0.000783042 0.003152765 0.000281367 -0.002235648 -0.003048487 -0.004072436 -0.000774802 -0.002081337 0.003050212 0.000877946 0.001636995 -0.002521432 0.008212760 -0.000808349 -0.000224933 -0.002017874 0.001566035 0.008224069 -0.007089684 -0.001720458 -0.003632401 0.008224069 0.002671381 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070766224853 -707.070766357253 -0.000000132399 -707.070766357655 -0.000000000402 -707.070766358659 -0.000000001005 -707.070766358723 -0.000000000063 -707.070766359 5 7.049475724674e+02 -2.804657069076e+03 8.296225171683e+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) PT14579.300S Fri Apr 21 22:46:07 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 0.536963 -0.686965 0.284439 -0.556194 0.294291 0.413263 0.266756 -0.847846 0.515547 -0.651592 0.272007 0.401264 -0.535986 0.285357 0.258696 0.793508 -0.351436 -0.391656 -0.300418 -0.00000 -24.65470 -24.65448 -24.64205 -19.18044 -19.15484 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60725 -0.59774 -0.57254 -0.57165 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41587 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34469 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05251 0.06854 0.08482 0.09060 0.11201 0.11600 0.12478 0.12998 0.13918 0.15378 0.15741 0.15975 0.16616 0.17424 0.18416 0.18732 0.19659 0.20107 0.20743 0.22779 0.23165 0.23750 0.24027 0.25134 0.26059 0.27114 0.27535 0.27601 0.28859 0.29392 0.29492 0.31085 0.32219 0.32681 0.34064 0.35034 0.35775 0.36693 0.37964 0.38728 0.39247 0.42049 0.44843 0.46196 0.47171 0.48795 0.49236 0.49871 0.51497 0.52943 0.53536 0.53787 0.55066 0.56061 0.57990 0.61189 0.62715 0.64643 0.66799 0.74473 0.90716 0.91706 0.92959 0.93601 0.94493 0.96407 0.98307 0.99290 1.00226 1.01103 1.02512 1.05409 1.05767 1.06384 1.07117 1.09452 1.15730 1.22048 1.22062 1.23646 1.24598 1.26227 1.29603 1.30528 1.32165 1.33315 1.33732 1.35177 1.36049 1.36928 1.38482 1.38890 1.40282 1.40727 1.43431 1.44269 1.44450 1.46717 1.47986 1.50946 1.52589 1.55437 1.56152 1.57421 1.59762 1.62286 1.63963 1.70989 1.72415 1.74027 1.74313 1.78368 1.86138 1.93082 1.96369 1.98360 2.00056 2.00234 2.02184 2.03616 2.07841 2.18289 2.22731 2.24494 2.26713 2.28699 2.30277 2.32818 2.36203 2.42052 2.47766 2.51494 2.52685 2.59154 2.65408 2.65781 2.68434 2.68859 2.80361 2.81736 3.07308 3.07693 3.09898 3.10336 3.10847 3.17109 3.17742 3.20023 3.22217 3.24999 3.27681 3.28918 3.29433 3.29904 3.42716 3.61196 3.65471 3.69246 3.70481 3.76257 3.77461 3.79762 3.80708 3.80826 3.82429 3.83961 3.85713 3.86806 3.87386 3.88248 3.89676 3.91031 3.95603 3.98288 4.07751 4.25014 4.26867 4.38424 4.63211 4.65729 4.95111 4.96240 4.97420 4.98372 5.05014 5.32157 5.35093 5.35743 5.36527 5.47835 5.60389 5.61234 5.62997 5.63678 5.74455 6.30556 6.32703 6.35566 6.37930 6.43577 6.44780 6.50551 6.61888 6.65236 14.53254 49.83991 49.85108 49.86946 49.89112 49.93896 66.82210 66.83642 66.84732 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 0.529980 -0.682937 0.285791 -0.592002 0.293901 0.410688 0.278452 -0.803137 0.502514 -0.655846 0.274810 0.397839 -0.575345 0.293753 0.266066 0.791632 -0.348589 -0.374591 -0.292977 0.00000 -2.14382002e-02 1.32316970e+00 6.12241026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0545 3.3632 1.5562 3.7061 -48.5832 -58.7924 -44.4569 1.0345 1.3324 -2.8747 2.0276 -8.1816 6.1539 1.0345 1.3324 -2.8747 -22.6171 3.7768 25.3408 18.3667 14.0225 -2.5405 -3.9938 11.5097 0.0676 -17.3175 -1228.8829 -499.1230 -277.8527 3.7467 50.9303 37.9549 -25.0090 -4.2341 15.6438 -265.8558 -167.6509 -129.9912 -3.1211 -35.9109 -14.2220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707664 8.411E-9 3.988E-6 1.5214294,-4.0627024,2.541273,-0.0821582,0.6399782,-4.8154298 C01 [X(B1F3H10O5)] 0.0824601 1.0877758 0.9674817 -0.000001175 0.000006135 0.000003582 -0.000000159 0.000000786 0.000001279 -0.000001148 0.000001733 0.000000894 0.000001660 -0.000007586 -0.000002783 -0.000000771 -0.000002587 0.000001998 0.000004018 -0.000003686 0.000002905 0.000000528 0.000001611 -0.000000927 -0.000000240 -0.000008415 -0.000002005 -0.000000881 0.000004132 0.000003405 0.000000916 -0.000001880 -0.000002318 -0.000002051 0.000001540 0.000002088 -0.000001250 0.000003229 0.000000769 -0.000008228 0.000004742 -0.000001925 0.000003217 -0.000001153 0.000000108 0.000002507 -0.000001469 -0.000001107 0.000006624 -0.000001792 -0.000017228 -0.000004969 0.000003342 0.000001122 -0.000000507 -0.000000651 0.000009106 0.000001909 0.000001970 0.000001035 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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4557;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization 5H2O-BF3/ CONF9 gas 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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4556;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; Optimization 5H2O-BF3/ CONF9 gas 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/gas/CONF9/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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0149 1.5631 0.962 0.9878 1.5816 0.9731 0.9615 1.7355 1.728 1.0102 1.5328 0.9629 0.9862 0.9729 0.9623 1.397 1.4204 1.369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 11 6 6 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9201 119.16 105.6335 106.6122 102.789 124.7155 111.6856 112.5937 114.4763 113.6083 104.4859 106.4097 100.3961 119.0457 105.6792 106.6845 107.8061 107.1189 109.1311 114.3857 111.3921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 2 5 4 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.3922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4067 178.7832 166.5887 181.8181 166.8174 187.3695 168.758 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 3 3 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 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -100.4196 131.3417 140.6018 12.3631 -111.0022 137.6458 13.4055 -97.9465 -8.7527 108.0101 108.1699 -135.0673 156.2827 -89.5582 -75.4175 38.7416 175.0168 -67.8788 52.107 -55.9934 61.1111 -178.9031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00108 0.00235 0.00352 0.00494 0.00627 0.00810 0.00932 0.01260 0.01398 0.01546 0.01704 0.01957 0.02348 0.02396 0.02649 0.02915 0.03033 0.03387 0.03492 0.03608 0.04207 0.04905 0.05361 0.06521 0.06884 0.08038 0.08278 0.09910 0.09990 0.12069 0.13136 0.13223 0.19150 0.20102 0.27860 0.31779 0.34407 0.37109 0.38494 0.41354 0.45366 0.46011 0.48826 0.49061 0.53733 0.53993 0.54029 0.54251 1.00457 1.07419 Angle between quadratic step and forces= 68.93 degrees. 1 2 0.00055776 0.00000021 0.00000020 0.00000003 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 1.91786 2.95387 1.81794 1.86667 2.98886 1.83889 1.81696 3.27963 3.26541 1.90900 2.89660 1.81958 1.86374 1.83847 1.81841 2.63996 2.68409 2.58707 1.86611 2.07973 1.84365 1.86073 1.79401 2.17670 1.94928 1.96513 1.99799 1.98284 1.82362 1.85720 1.75224 2.07774 1.84445 1.86200 1.88157 1.86958 1.90470 1.99641 1.94416 3.02626 2.97416 3.12035 2.90752 3.17332 2.91151 3.27022 2.94538 -1.75265 2.29235 2.45396 0.21578 -1.93735 2.40237 0.23397 -1.70949 -0.15276 1.88513 1.88792 -2.35737 2.72765 -1.56309 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-0.00007 0.00005 -0.00001 0.00021 -0.00013 0.00002 0.00023 0.00040 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00009 -0.00009 -0.00011 -0.00010 -0.00001 0.00012 0.00044 0.00040 0.00047 0.00044 -0.00035 -0.00072 -0.00045 -0.00081 -0.00022 -0.00002 -0.00064 -0.00043 0.00021 0.00026 0.00014 0.00020 -0.00021 -0.00023 -0.00023 -0.00028 -0.00029 -0.00029 1.91786 2.95386 1.81794 1.86668 2.98887 1.83889 1.81697 3.27969 3.26518 1.90901 2.89659 1.81957 1.86375 1.83846 1.81841 2.63994 2.68413 2.58706 1.86612 2.07967 1.84364 1.86069 1.79410 2.17597 1.94921 1.96518 1.99798 1.98305 1.82350 1.85722 1.75247 2.07814 1.84451 1.86201 1.88155 1.86958 1.90469 1.99641 1.94416 3.02625 2.97420 3.12044 2.90743 3.17321 2.91142 3.27021 2.94551 -1.75222 2.29275 2.45443 0.21621 -1.93771 2.40165 0.23352 -1.71030 -0.15299 1.88511 1.88728 -2.35780 2.72785 -1.56282 -1.31614 0.67637 3.05441 -1.18493 0.90921 -0.97754 1.06630 -3.12274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002126 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.600930e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0342110540 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) -0.0179979722 0.000000 3.148657 0.000000 3.752930 0.962015 0.000000 3.197344 5.115847 5.998742 0.000000 2.967750 4.608248 5.529749 0.973099 0.000000 3.686474 0.987798 1.566636 5.339696 4.689625 0.000000 3.895278 5.358468 6.252412 0.961494 1.551248 5.553968 0.000000 1.014886 2.587125 3.189116 3.758320 3.278924 2.968160 4.421439 0.000000 1.675762 1.581635 2.215806 4.162155 3.666617 2.078307 4.651723 1.010201 0.000000 1.563121 4.372765 4.968235 2.693206 2.966060 4.995220 3.368806 2.573620 3.112097 0.000000 2.139161 5.175204 5.723700 3.156692 3.481782 5.779689 3.927256 3.090973 3.797732 0.962879 0.000000 2.046284 4.613276 5.338364 1.735506 2.169466 5.112743 2.416006 2.940677 3.443455 0.986249 1.560890 0.000000 4.677949 2.691339 3.174017 5.856518 5.014983 1.727981 6.076328 3.824594 3.251254 6.049001 6.748545 6.011824 0.000000 4.249327 2.934410 3.481235 5.527965 4.641554 2.130522 5.882108 3.339108 2.998708 5.671206 6.272478 5.651680 0.972876 0.000000 5.103810 3.290433 3.885815 5.736369 4.875518 2.350839 5.843131 4.346735 3.829527 6.347003 7.074317 6.161495 0.962264 1.542218 0.000000 2.138888 3.431749 4.164785 3.580019 2.824059 3.379366 4.289904 1.532814 2.157109 3.391085 3.764063 3.396823 3.513948 2.773795 3.849764 0.000000 3.250708 3.464596 4.041534 4.876317 4.035672 3.121088 5.499082 2.351748 2.606494 4.674904 5.048714 4.757538 2.767654 1.851525 3.258799 1.397008 0.000000 2.703365 3.572783 4.477138 2.768606 1.842670 3.392794 3.275370 2.387145 2.676619 3.595286 4.142158 3.230428 3.387532 2.863939 3.372532 1.420357 2.295571 0.000000 2.548094 4.685941 5.362252 3.669096 3.080669 4.725123 4.543681 2.336475 3.241214 3.388884 3.406848 3.405536 4.819651 4.000974 5.119139 1.369019 2.324892 2.304373 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:-1.0403,.7498,-1.0529;1.7307,2.0476,-.3105;2.259,2.5355,-.9495;-2.635,.2685,1.6762;-1.7792,-.1944,1.6619;2.3525,1.4706,.1958;-2.6577,.7792,2.4906;-.0934,.3866,-1.0898;.5857,1.0878,-.8296;-2.5244,1.1965,-.8496;-3.1501,.7201,-1.4052;-2.732,.9463,.0815;3.1666,.1146,.8916;2.6858,-.6162,.466;3.0907,-.0406,1.8382;.0551,-.9471,-.3491;1.3618,-1.3873,-.5737;-.1194,-.6954,1.0379;-.9143,-1.7854,-.8303; 1.3656167 0.7458061 0.6721217 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= 2.31D-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 -707.070766358728 -707.070766359 1 7.049475582326e+02 -2.804657068706e+03 8.296225310330e+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 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= 2.66D+01 9.56D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D+00 1.85D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D-02 2.01D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.09D-04 1.50D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-07 3.71D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.43D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.10D-13 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.714 0.070 54.247 1.637 -0.996 55.011 69.488 0.707 64.047 1.750 0.194 67.421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4120S Fri Apr 21 22:54:44 2023 -24.65470 -24.65448 -24.64205 -19.18044 -19.15484 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60725 -0.59774 -0.57254 -0.57165 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41587 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34470 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05251 0.06854 0.08482 0.09060 0.11201 0.11600 0.12478 0.12998 0.13918 0.15379 0.15741 0.15975 0.16616 0.17424 0.18416 0.18732 0.19659 0.20107 0.20743 0.22779 0.23165 0.23750 0.24027 0.25134 0.26059 0.27114 0.27535 0.27601 0.28859 0.29392 0.29492 0.31085 0.32219 0.32681 0.34064 0.35034 0.35775 0.36693 0.37964 0.38728 0.39247 0.42049 0.44843 0.46196 0.47171 0.48795 0.49236 0.49871 0.51497 0.52943 0.53536 0.53787 0.55066 0.56061 0.57990 0.61189 0.62715 0.64643 0.66799 0.74473 0.90716 0.91706 0.92959 0.93601 0.94493 0.96407 0.98307 0.99290 1.00226 1.01103 1.02512 1.05409 1.05767 1.06384 1.07117 1.09452 1.15730 1.22048 1.22062 1.23646 1.24598 1.26227 1.29603 1.30528 1.32165 1.33315 1.33732 1.35177 1.36049 1.36928 1.38482 1.38890 1.40282 1.40727 1.43431 1.44269 1.44450 1.46717 1.47986 1.50946 1.52589 1.55437 1.56152 1.57421 1.59762 1.62286 1.63963 1.70989 1.72415 1.74027 1.74313 1.78368 1.86138 1.93082 1.96369 1.98360 2.00056 2.00234 2.02184 2.03616 2.07841 2.18289 2.22731 2.24494 2.26713 2.28699 2.30277 2.32818 2.36203 2.42052 2.47766 2.51494 2.52685 2.59154 2.65408 2.65781 2.68434 2.68859 2.80361 2.81736 3.07308 3.07693 3.09898 3.10336 3.10847 3.17109 3.17742 3.20023 3.22217 3.24999 3.27681 3.28918 3.29433 3.29904 3.42716 3.61196 3.65471 3.69246 3.70481 3.76257 3.77461 3.79762 3.80708 3.80826 3.82429 3.83961 3.85713 3.86806 3.87386 3.88248 3.89676 3.91031 3.95603 3.98289 4.07751 4.25014 4.26867 4.38424 4.63211 4.65729 4.95111 4.96240 4.97420 4.98372 5.05014 5.32157 5.35093 5.35743 5.36527 5.47835 5.60389 5.61234 5.62997 5.63678 5.74455 6.30556 6.32703 6.35566 6.37930 6.43577 6.44780 6.50551 6.61888 6.65236 14.53254 49.83991 49.85108 49.86946 49.89112 49.93896 66.82210 66.83642 66.84732 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 0.529980 -0.682937 0.285790 -0.592003 0.293901 0.410688 0.278453 -0.803136 0.502513 -0.655846 0.274810 0.397839 -0.575343 0.293752 0.266065 0.791631 -0.348589 -0.374591 -0.292977 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 0.013541 -0.019649 0.229357 0.016803 -0.015526 0.791631 -0.348589 -0.374591 -0.292977 0.00000 -2.14369316e-02 1.32317011e+00 6.12240253e-01 6.27137857e+01 6.97149612e-02 5.42469138e+01 1.63695845e+00 -9.96144624e-01 5.50111194e+01 -6.0247 -2.8130 0.0016 0.0016 0.0017 3.7214 28.3069 32.1856 47.0079 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 28.3038 32.1844 47.0047 70.1094 89.9675 101.0499 162.2638 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0.109028e+01 0.037536 0.086431 25 0.107961e+01 0.033265 0.076596 26 0.105791e+01 0.024448 0.056294 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.104898e+07 6.020767 13.863328 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0545 3.3632 1.5562 3.7061 -48.5832 -58.7924 -44.4569 1.0345 1.3324 -2.8747 2.0276 -8.1816 6.1539 1.0345 1.3324 -2.8747 -22.6171 3.7768 25.3408 18.3666 14.0225 -2.5406 -3.9938 11.5097 0.0676 -17.3175 -1228.8831 -499.1231 -277.8527 3.7468 50.9302 37.9548 -25.0090 -4.2343 15.6438 -265.8559 -167.6510 -129.9912 -3.1211 -35.9110 -14.2220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707664 6.016E-9 3.987E-6 0.1389283 0.1547691 -706.9159972 -706.915053 -706.9753973 1.5214296,-4.0627067,2.5412771,-0.0821548,0.6399772,-4.8154285 C01 [X(B1F3H10O5)] 0.0824614 1.0877763 0.9674811 1.2141117 -0.3823463 -0.0979308 -0.3761888 0.3786997 0.0048559 -0.1232459 0.0106038 0.3015691 -0.7642109 0.0130323 -0.2212254 -0.0497145 -0.9102627 -0.0192366 -0.2678872 -0.0343229 -0.6482017 0.2146129 -0.039139 0.0278732 0.0153757 0.3293443 0.0225796 0.0096552 0.0323289 0.3016232 -0.6842531 -0.0029357 0.1871085 -0.004341 -0.6949449 0.1124119 0.1696899 0.1157562 -0.654605 0.5395537 -0.0626352 -0.1969131 -0.080535 0.3492168 0.0489712 -0.1831448 0.0527466 0.3304563 0.3407465 -0.2120814 0.0910316 -0.2309987 0.7853093 -0.1534659 0.1147664 -0.1507429 0.3445648 0.3219211 0.0190779 -0.083055 0.0228907 0.3133255 0.0120823 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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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4557;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; 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 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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4556;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF9 gas 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 41 563.0342110540 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) -0.0179979722 0.000000 3.148657 0.000000 3.752930 0.962015 0.000000 3.197344 5.115847 5.998742 0.000000 2.967750 4.608248 5.529749 0.973099 0.000000 3.686474 0.987798 1.566636 5.339696 4.689625 0.000000 3.895278 5.358468 6.252412 0.961494 1.551248 5.553968 0.000000 1.014886 2.587125 3.189116 3.758320 3.278924 2.968160 4.421439 0.000000 1.675762 1.581635 2.215806 4.162155 3.666617 2.078307 4.651723 1.010201 0.000000 1.563121 4.372765 4.968235 2.693206 2.966060 4.995220 3.368806 2.573620 3.112097 0.000000 2.139161 5.175204 5.723700 3.156692 3.481782 5.779689 3.927256 3.090973 3.797732 0.962879 0.000000 2.046284 4.613276 5.338364 1.735506 2.169466 5.112743 2.416006 2.940677 3.443455 0.986249 1.560890 0.000000 4.677949 2.691339 3.174017 5.856518 5.014983 1.727981 6.076328 3.824594 3.251254 6.049001 6.748545 6.011824 0.000000 4.249327 2.934410 3.481235 5.527965 4.641554 2.130522 5.882108 3.339108 2.998708 5.671206 6.272478 5.651680 0.972876 0.000000 5.103810 3.290433 3.885815 5.736369 4.875518 2.350839 5.843131 4.346735 3.829527 6.347003 7.074317 6.161495 0.962264 1.542218 0.000000 2.138888 3.431749 4.164785 3.580019 2.824059 3.379366 4.289904 1.532814 2.157109 3.391085 3.764063 3.396823 3.513948 2.773795 3.849764 0.000000 3.250708 3.464596 4.041534 4.876317 4.035672 3.121088 5.499082 2.351748 2.606494 4.674904 5.048714 4.757538 2.767654 1.851525 3.258799 1.397008 0.000000 2.703365 3.572783 4.477138 2.768606 1.842670 3.392794 3.275370 2.387145 2.676619 3.595286 4.142158 3.230428 3.387532 2.863939 3.372532 1.420357 2.295571 0.000000 2.548094 4.685941 5.362252 3.669096 3.080669 4.725123 4.543681 2.336475 3.241214 3.388884 3.406848 3.405536 4.819651 4.000974 5.119139 1.369019 2.324892 2.304373 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:-1.0403,.7498,-1.0529;1.7307,2.0476,-.3105;2.259,2.5355,-.9495;-2.635,.2685,1.6762;-1.7792,-.1944,1.6619;2.3525,1.4706,.1958;-2.6577,.7792,2.4906;-.0934,.3866,-1.0898;.5857,1.0878,-.8296;-2.5244,1.1965,-.8496;-3.1501,.7201,-1.4052;-2.732,.9463,.0815;3.1666,.1146,.8916;2.6858,-.6162,.466;3.0907,-.0406,1.8382;.0551,-.9471,-.3491;1.3618,-1.3873,-.5737;-.1194,-.6954,1.0379;-.9143,-1.7854,-.8303; 1.3656167 0.7458061 0.6721217 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= 2.31D-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 -707.070766358715 -707.070766359 1 7.049475776690e+02 -2.804657073474e+03 8.296225163650e+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. PT55.700S Fri Apr 21 22:54:51 2023 -24.65470 -24.65448 -24.64205 -19.18044 -19.15484 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60725 -0.59774 -0.57254 -0.57165 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41587 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34469 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05251 0.06854 0.08482 0.09060 0.11201 0.11600 0.12478 0.12998 0.13918 0.15378 0.15741 0.15975 0.16616 0.17424 0.18416 0.18732 0.19659 0.20107 0.20743 0.22779 0.23165 0.23750 0.24027 0.25134 0.26059 0.27114 0.27535 0.27601 0.28859 0.29392 0.29492 0.31085 0.32219 0.32681 0.34064 0.35034 0.35775 0.36693 0.37964 0.38728 0.39247 0.42049 0.44843 0.46196 0.47171 0.48795 0.49236 0.49871 0.51497 0.52943 0.53536 0.53787 0.55066 0.56061 0.57990 0.61189 0.62715 0.64643 0.66799 0.74473 0.90716 0.91706 0.92959 0.93601 0.94493 0.96407 0.98307 0.99290 1.00226 1.01103 1.02512 1.05409 1.05767 1.06384 1.07117 1.09452 1.15730 1.22048 1.22062 1.23646 1.24598 1.26227 1.29603 1.30528 1.32165 1.33315 1.33732 1.35177 1.36049 1.36928 1.38482 1.38890 1.40282 1.40727 1.43431 1.44269 1.44450 1.46717 1.47986 1.50946 1.52589 1.55437 1.56152 1.57421 1.59762 1.62286 1.63963 1.70989 1.72415 1.74027 1.74313 1.78368 1.86138 1.93082 1.96369 1.98360 2.00056 2.00234 2.02184 2.03616 2.07841 2.18289 2.22731 2.24494 2.26713 2.28699 2.30277 2.32818 2.36203 2.42052 2.47766 2.51494 2.52685 2.59154 2.65408 2.65781 2.68434 2.68859 2.80361 2.81736 3.07308 3.07693 3.09898 3.10336 3.10847 3.17109 3.17742 3.20023 3.22217 3.24999 3.27681 3.28918 3.29433 3.29904 3.42716 3.61196 3.65471 3.69246 3.70481 3.76257 3.77461 3.79762 3.80708 3.80826 3.82429 3.83961 3.85713 3.86806 3.87386 3.88248 3.89676 3.91031 3.95603 3.98288 4.07751 4.25014 4.26867 4.38424 4.63211 4.65729 4.95111 4.96240 4.97420 4.98372 5.05014 5.32157 5.35093 5.35743 5.36527 5.47835 5.60389 5.61234 5.62997 5.63678 5.74455 6.30556 6.32703 6.35566 6.37930 6.43577 6.44780 6.50551 6.61888 6.65236 14.53254 49.83991 49.85108 49.86946 49.89112 49.93896 66.82210 66.83642 66.84732 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 0.529980 -0.682937 0.285791 -0.592002 0.293901 0.410688 0.278452 -0.803138 0.502514 -0.655846 0.274810 0.397839 -0.575345 0.293753 0.266066 0.791632 -0.348589 -0.374591 -0.292977 0.00000 -0.0545 3.3632 1.5562 3.7061 -48.5832 -58.7924 -44.4569 1.0345 1.3324 -2.8747 2.0276 -8.1816 6.1539 1.0345 1.3324 -2.8747 -22.6171 3.7768 25.3408 18.3667 14.0225 -2.5405 -3.9938 11.5097 0.0676 -17.3175 -1228.8829 -499.1230 -277.8527 3.7467 50.9303 37.9549 -25.0090 -4.2340 15.6438 -265.8558 -167.6509 -129.9912 -3.1211 -35.9109 -14.2220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707664 RMSD=9.132e-09 Dipole=0.0824591,1.0877754,0.9674819 Quadrupole=1.5214272,-4.0626992,2.5412721,-0.0821591,0.6399784,-4.8154296 PG=C01 [X(B1F3H10O5)] 0 -0.9109106541 1.1641483982 -0.7578296844 0 1.9391188367 1.8894798947 0.3670104409 0 2.541189969 2.4794997755 -0.0965183603 0 -2.6660199747 0.0991166853 1.6933548571 0 -1.8605005538 -0.4298864416 1.5583892129 0 2.4773559665 1.1285772497 0.6942298224 0 -2.6743994301 0.355596061 2.6199712743 0 -0.0039157678 0.726702721 -0.8843008622 0 0.7290051808 1.2469921158 -0.4231810742 0 -2.3510019314 1.6915671316 -0.4556501717 0 -2.9953080121 1.4638234885 -1.1339850133 0 -2.6238439183 1.2100375216 0.3606666375 0 3.1210904612 -0.4491796162 0.9809484008 0 2.5896641127 -0.971888539 0.3557693542 0 2.9878573483 -0.858841039 1.8414003698 0 -0.021674643 -0.770804909 -0.5576924101 0 1.2436665005 -1.2668485954 -0.8809331652 0 -0.2322752363 -0.9079957905 0.8402488233 0 -1.0469360949 -1.3273806984 -1.274125304 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 geom=checkguess=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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4556;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF9 gas 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 41 563.0342110540 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) -0.0179979722 0.000000 3.148657 0.000000 3.752930 0.962015 0.000000 3.197344 5.115847 5.998742 0.000000 2.967750 4.608248 5.529749 0.973099 0.000000 3.686474 0.987798 1.566636 5.339696 4.689625 0.000000 3.895278 5.358468 6.252412 0.961494 1.551248 5.553968 0.000000 1.014886 2.587125 3.189116 3.758320 3.278924 2.968160 4.421439 0.000000 1.675762 1.581635 2.215806 4.162155 3.666617 2.078307 4.651723 1.010201 0.000000 1.563121 4.372765 4.968235 2.693206 2.966060 4.995220 3.368806 2.573620 3.112097 0.000000 2.139161 5.175204 5.723700 3.156692 3.481782 5.779689 3.927256 3.090973 3.797732 0.962879 0.000000 2.046284 4.613276 5.338364 1.735506 2.169466 5.112743 2.416006 2.940677 3.443455 0.986249 1.560890 0.000000 4.677949 2.691339 3.174017 5.856518 5.014983 1.727981 6.076328 3.824594 3.251254 6.049001 6.748545 6.011824 0.000000 4.249327 2.934410 3.481235 5.527965 4.641554 2.130522 5.882108 3.339108 2.998708 5.671206 6.272478 5.651680 0.972876 0.000000 5.103810 3.290433 3.885815 5.736369 4.875518 2.350839 5.843131 4.346735 3.829527 6.347003 7.074317 6.161495 0.962264 1.542218 0.000000 2.138888 3.431749 4.164785 3.580019 2.824059 3.379366 4.289904 1.532814 2.157109 3.391085 3.764063 3.396823 3.513948 2.773795 3.849764 0.000000 3.250708 3.464596 4.041534 4.876317 4.035672 3.121088 5.499082 2.351748 2.606494 4.674904 5.048714 4.757538 2.767654 1.851525 3.258799 1.397008 0.000000 2.703365 3.572783 4.477138 2.768606 1.842670 3.392794 3.275370 2.387145 2.676619 3.595286 4.142158 3.230428 3.387532 2.863939 3.372532 1.420357 2.295571 0.000000 2.548094 4.685941 5.362252 3.669096 3.080669 4.725123 4.543681 2.336475 3.241214 3.388884 3.406848 3.405536 4.819651 4.000974 5.119139 1.369019 2.324892 2.304373 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:-1.0403,.7498,-1.0529;1.7307,2.0476,-.3105;2.259,2.5355,-.9495;-2.635,.2685,1.6762;-1.7792,-.1944,1.6619;2.3525,1.4706,.1958;-2.6577,.7792,2.4906;-.0934,.3866,-1.0898;.5857,1.0878,-.8296;-2.5244,1.1965,-.8496;-3.1501,.7201,-1.4052;-2.732,.9463,.0815;3.1666,.1146,.8916;2.6858,-.6162,.466;3.0907,-.0406,1.8382;.0551,-.9471,-.3491;1.3618,-1.3873,-.5737;-.1194,-.6954,1.0379;-.9143,-1.7854,-.8303; 1.3656167 0.7458061 0.6721217 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= 2.31D-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 -707.070766358715 -707.070766359 1 7.049475776690e+02 -2.804657073474e+03 8.296225163650e+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 7.9151 156.64 0.0450 0.000 40 42 0.10168 40 43 0.19592 41 42 0.62323 41 43 -0.19394 -706.779892775 2 Singlet-A 7.9338 156.27 0.0649 0.000 40 42 0.62011 40 43 0.15560 40 44 0.12539 41 42 -0.10656 41 43 0.19791 3 Singlet-A 8.0880 153.29 0.0504 0.000 38 42 -0.10799 38 43 0.18926 39 42 0.63470 4 Singlet-A 8.2459 150.36 0.0505 0.000 38 42 0.60390 38 44 -0.10003 39 43 0.28607 5 Singlet-A 8.7095 142.36 0.0231 0.000 36 42 -0.10430 37 42 -0.34780 38 42 -0.17167 39 43 0.17020 40 42 -0.21122 40 43 0.38332 41 43 0.30921 6 Singlet-A 8.7372 141.90 0.0027 0.000 37 42 0.10679 40 43 -0.28456 41 42 0.28926 41 43 0.50758 41 44 -0.12423 41 45 0.10155 7 Singlet-A 8.7940 140.99 0.0010 0.000 37 42 0.43062 38 42 0.13253 39 43 -0.24627 40 42 -0.18874 40 43 0.38969 40 44 0.11982 8 Singlet-A 8.8969 139.36 0.0032 0.000 37 42 0.39466 38 42 -0.19939 38 43 0.16755 39 42 -0.15757 39 43 0.42827 40 44 -0.15527 9 Singlet-A 8.9543 138.46 0.0103 0.000 36 42 0.61460 38 42 -0.10941 38 43 -0.16304 39 43 0.17455 41 44 0.14559 10 Singlet-A 8.9637 138.32 0.0018 0.000 36 42 0.29663 37 42 -0.12339 38 42 0.10039 38 43 0.38051 39 42 -0.17703 39 43 -0.11994 39 44 -0.10641 40 45 -0.11464 41 44 -0.32686 11 Singlet-A 9.0434 137.10 0.0015 0.000 38 43 0.17551 39 43 0.18620 39 44 -0.16010 40 43 -0.15269 40 44 0.53227 40 45 0.18370 41 45 0.12172 12 Singlet-A 9.0900 136.40 0.0042 0.000 38 43 0.36005 39 43 -0.14175 39 44 -0.14210 40 44 -0.11857 41 43 0.13052 41 44 0.48608 41 45 -0.15043 13 Singlet-A 9.2178 134.50 0.0017 0.000 35 42 0.18396 38 43 0.25947 38 44 -0.13835 38 45 0.14238 39 44 0.54798 40 44 0.12135 14 Singlet-A 9.2821 133.57 0.0072 0.000 33 42 -0.11494 35 42 0.63558 38 43 -0.12816 39 44 -0.13388 15 Singlet-A 9.3353 132.81 0.0108 0.000 38 44 0.55448 39 43 0.13332 39 44 0.17492 39 45 0.27788 39 46 -0.11720 16 Singlet-A 9.3952 131.97 0.0007 0.000 34 42 0.63461 37 43 -0.20182 17 Singlet-A 9.4696 130.93 0.0038 0.000 34 42 0.20865 36 43 0.10291 37 43 0.63132 18 Singlet-A 9.5657 129.61 0.0072 0.000 33 42 0.32156 35 42 0.14343 36 43 0.54182 37 43 -0.17775 19 Singlet-A 9.6173 128.92 0.0042 0.000 36 43 0.13822 37 44 -0.10190 40 44 -0.28050 40 45 0.44708 40 47 -0.10885 41 45 0.35414 20 Singlet-A 9.6473 128.52 0.0008 0.000 36 43 0.14100 40 45 -0.40356 41 44 0.24631 41 45 0.46820 PT3843.900S Fri Apr 21 23:02:53 2023 -24.65470 -24.65448 -24.64205 -19.18044 -19.15484 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60725 -0.59774 -0.57254 -0.57165 -0.56183 -0.55900 -0.53353 -0.51207 -0.50239 -0.45775 -0.44609 -0.43214 -0.42132 -0.41587 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35639 -0.35001 -0.34469 -0.34387 -0.01825 0.00332 0.01911 0.03449 0.05251 0.06854 0.08482 0.09060 0.11201 0.11600 0.12478 0.12998 0.13918 0.15378 0.15741 0.15975 0.16616 0.17424 0.18416 0.18732 0.19659 0.20107 0.20743 0.22779 0.23165 0.23750 0.24027 0.25134 0.26059 0.27114 0.27535 0.27601 0.28859 0.29392 0.29492 0.31085 0.32219 0.32681 0.34064 0.35034 0.35775 0.36693 0.37964 0.38728 0.39247 0.42049 0.44843 0.46196 0.47171 0.48795 0.49236 0.49871 0.51497 0.52943 0.53536 0.53787 0.55066 0.56061 0.57990 0.61189 0.62715 0.64643 0.66799 0.74473 0.90716 0.91706 0.92959 0.93601 0.94493 0.96407 0.98307 0.99290 1.00226 1.01103 1.02512 1.05409 1.05767 1.06384 1.07117 1.09452 1.15730 1.22048 1.22062 1.23646 1.24598 1.26227 1.29603 1.30528 1.32165 1.33315 1.33732 1.35177 1.36049 1.36928 1.38482 1.38890 1.40282 1.40727 1.43431 1.44269 1.44450 1.46717 1.47986 1.50946 1.52589 1.55437 1.56152 1.57421 1.59762 1.62286 1.63963 1.70989 1.72415 1.74027 1.74313 1.78368 1.86138 1.93082 1.96369 1.98360 2.00056 2.00234 2.02184 2.03616 2.07841 2.18289 2.22731 2.24494 2.26713 2.28699 2.30277 2.32818 2.36203 2.42052 2.47766 2.51494 2.52685 2.59154 2.65408 2.65781 2.68434 2.68859 2.80361 2.81736 3.07308 3.07693 3.09898 3.10336 3.10847 3.17109 3.17742 3.20023 3.22217 3.24999 3.27681 3.28918 3.29433 3.29904 3.42716 3.61196 3.65471 3.69246 3.70481 3.76257 3.77461 3.79762 3.80708 3.80826 3.82429 3.83961 3.85713 3.86806 3.87386 3.88248 3.89676 3.91031 3.95603 3.98288 4.07751 4.25014 4.26867 4.38424 4.63211 4.65729 4.95111 4.96240 4.97420 4.98372 5.05014 5.32157 5.35093 5.35743 5.36527 5.47835 5.60389 5.61234 5.62997 5.63678 5.74455 6.30556 6.32703 6.35566 6.37930 6.43577 6.44780 6.50551 6.61888 6.65236 14.53254 49.83991 49.85108 49.86946 49.89112 49.93896 66.82210 66.83642 66.84732 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 0.529980 -0.682937 0.285791 -0.592002 0.293901 0.410688 0.278452 -0.803138 0.502514 -0.655846 0.274810 0.397839 -0.575345 0.293753 0.266066 0.791632 -0.348589 -0.374591 -0.292977 0.00000 -0.0545 3.3632 1.5562 3.7061 -48.5832 -58.7924 -44.4569 1.0345 1.3324 -2.8747 2.0276 -8.1816 6.1539 1.0345 1.3324 -2.8747 -22.6171 3.7768 25.3408 18.3667 14.0225 -2.5405 -3.9938 11.5097 0.0676 -17.3175 -1228.8829 -499.1230 -277.8527 3.7467 50.9303 37.9549 -25.0090 -4.2340 15.6438 -265.8558 -167.6509 -129.9912 -3.1211 -35.9109 -14.2220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707664 RMSD=9.132e-09 PG=C01 [X(B1F3H10O5)] 0 -0.9109106541 1.1641483982 -0.7578296844 0 1.9391188367 1.8894798947 0.3670104409 0 2.541189969 2.4794997755 -0.0965183603 0 -2.6660199747 0.0991166853 1.6933548571 0 -1.8605005538 -0.4298864416 1.5583892129 0 2.4773559665 1.1285772497 0.6942298224 0 -2.6743994301 0.355596061 2.6199712743 0 -0.0039157678 0.726702721 -0.8843008622 0 0.7290051808 1.2469921158 -0.4231810742 0 -2.3510019314 1.6915671316 -0.4556501717 0 -2.9953080121 1.4638234885 -1.1339850133 0 -2.6238439183 1.2100375216 0.3606666375 0 3.1210904612 -0.4491796162 0.9809484008 0 2.5896641127 -0.971888539 0.3557693542 0 2.9878573483 -0.858841039 1.8414003698 0 -0.021674643 -0.770804909 -0.5576924101 0 1.2436665005 -1.2668485954 -0.8809331652 0 -0.2322752363 -0.9079957905 0.8402488233 0 -1.0469360949 -1.3273806984 -1.274125304 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 geom=checkguess=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:-.9109,1.1641,-.7578;1.9391,1.8895,.367;2.5412,2.4795,-.0965;-2.666,.0991,1.6934;-1.8605,-.4299,1.5584;2.4774,1.1286,.6942;-2.6744,.3556,2.62;-.0039,.7267,-.8843;.729,1.247,-.4232;-2.351,1.6916,-.4556;-2.9953,1.4638,-1.134;-2.6238,1.21,.3607;3.1211,-.4492,.9809;2.5897,-.9719,.3558;2.9879,-.8588,1.8414;-.0217,-.7708,-.5577;1.2437,-1.2668,-.8809;-.2323,-.908,.8402;-1.0469,-1.3274,-1.2741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF9 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF9 gas 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 41 563.0342110540 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) -0.0179979722 0.000000 3.148657 0.000000 3.752930 0.962015 0.000000 3.197344 5.115847 5.998742 0.000000 2.967750 4.608248 5.529749 0.973099 0.000000 3.686474 0.987798 1.566636 5.339696 4.689625 0.000000 3.895278 5.358468 6.252412 0.961494 1.551248 5.553968 0.000000 1.014886 2.587125 3.189116 3.758320 3.278924 2.968160 4.421439 0.000000 1.675762 1.581635 2.215806 4.162155 3.666617 2.078307 4.651723 1.010201 0.000000 1.563121 4.372765 4.968235 2.693206 2.966060 4.995220 3.368806 2.573620 3.112097 0.000000 2.139161 5.175204 5.723700 3.156692 3.481782 5.779689 3.927256 3.090973 3.797732 0.962879 0.000000 2.046284 4.613276 5.338364 1.735506 2.169466 5.112743 2.416006 2.940677 3.443455 0.986249 1.560890 0.000000 4.677949 2.691339 3.174017 5.856518 5.014983 1.727981 6.076328 3.824594 3.251254 6.049001 6.748545 6.011824 0.000000 4.249327 2.934410 3.481235 5.527965 4.641554 2.130522 5.882108 3.339108 2.998708 5.671206 6.272478 5.651680 0.972876 0.000000 5.103810 3.290433 3.885815 5.736369 4.875518 2.350839 5.843131 4.346735 3.829527 6.347003 7.074317 6.161495 0.962264 1.542218 0.000000 2.138888 3.431749 4.164785 3.580019 2.824059 3.379366 4.289904 1.532814 2.157109 3.391085 3.764063 3.396823 3.513948 2.773795 3.849764 0.000000 3.250708 3.464596 4.041534 4.876317 4.035672 3.121088 5.499082 2.351748 2.606494 4.674904 5.048714 4.757538 2.767654 1.851525 3.258799 1.397008 0.000000 2.703365 3.572783 4.477138 2.768606 1.842670 3.392794 3.275370 2.387145 2.676619 3.595286 4.142158 3.230428 3.387532 2.863939 3.372532 1.420357 2.295571 0.000000 2.548094 4.685941 5.362252 3.669096 3.080669 4.725123 4.543681 2.336475 3.241214 3.388884 3.406848 3.405536 4.819651 4.000974 5.119139 1.369019 2.324892 2.304373 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:-1.0403,.7498,-1.0529;1.7307,2.0476,-.3105;2.259,2.5355,-.9495;-2.635,.2685,1.6762;-1.7792,-.1944,1.6619;2.3525,1.4706,.1958;-2.6577,.7792,2.4906;-.0934,.3866,-1.0898;.5857,1.0878,-.8296;-2.5244,1.1965,-.8496;-3.1501,.7201,-1.4052;-2.732,.9463,.0815;3.1666,.1146,.8916;2.6858,-.6162,.466;3.0907,-.0406,1.8382;.0551,-.9471,-.3491;1.3618,-1.3873,-.5737;-.1194,-.6954,1.0379;-.9143,-1.7854,-.8303; 1.3656167 0.7458061 0.6721217 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= 4.54D-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 -707.074809608622 -707.110120573113 -0.035310964491 -707.110299042010 -0.000178468898 -707.110551593302 -0.000252551292 -707.110566851507 -0.000015258205 -707.110567901876 -0.000001050369 -707.110567964391 -0.000000062515 -707.110567975394 -0.000000011003 -707.110567975427 -0.000000000034 -707.110567975482 -0.000000000055 -707.110567975 10 7.048327785261e+02 -2.804834554479e+03 8.298749948953e+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. PT1703.200S Fri Apr 21 23:06:26 2023 -24.65197 -24.65086 -24.63922 -19.17713 -19.15376 -19.15335 -19.14951 -19.14880 -6.86157 -1.20514 -1.16404 -1.15886 -1.07698 -1.04757 -1.04363 -1.03203 -1.02955 -0.60352 -0.59317 -0.56994 -0.56900 -0.55900 -0.55626 -0.52936 -0.50795 -0.49851 -0.45643 -0.44489 -0.43036 -0.41893 -0.41452 -0.40821 -0.40506 -0.39309 -0.38664 -0.37468 -0.37105 -0.35578 -0.34941 -0.34405 -0.34331 -0.01790 0.00285 0.01803 0.03369 0.05148 0.06765 0.08376 0.08932 0.11030 0.11346 0.12248 0.12911 0.13809 0.15191 0.15374 0.15664 0.16350 0.16901 0.18193 0.18365 0.19373 0.19778 0.20110 0.22093 0.22558 0.23092 0.23647 0.24317 0.25505 0.25941 0.26052 0.27221 0.27913 0.28356 0.29139 0.29619 0.30362 0.31341 0.32360 0.33942 0.34768 0.35567 0.36846 0.37774 0.38362 0.40242 0.40850 0.41867 0.42946 0.45413 0.45592 0.47065 0.47665 0.48121 0.49558 0.51224 0.51777 0.52446 0.53577 0.54169 0.54652 0.57198 0.58093 0.60954 0.62363 0.63271 0.64680 0.65819 0.66841 0.67557 0.68321 0.70538 0.70745 0.72097 0.76092 0.76825 0.78016 0.79475 0.80140 0.81330 0.82029 0.82906 0.84612 0.86382 0.86923 0.88763 0.91018 0.91720 0.93397 0.94556 0.95576 0.97347 0.97661 0.99454 1.00730 1.02359 1.02491 1.03176 1.04456 1.05428 1.07350 1.08935 1.10187 1.10390 1.11014 1.11807 1.13665 1.13847 1.14876 1.17182 1.17509 1.17716 1.19546 1.21197 1.22630 1.23441 1.24875 1.25236 1.27061 1.28924 1.30662 1.32005 1.32521 1.33814 1.34045 1.35846 1.36624 1.37852 1.38977 1.39724 1.40330 1.40718 1.43360 1.43969 1.45215 1.45809 1.47175 1.48175 1.51042 1.51147 1.54048 1.54199 1.55612 1.57005 1.58134 1.59365 1.62012 1.63527 1.64036 1.65080 1.67169 1.68041 1.71553 1.73969 1.75196 1.75706 1.76875 1.77439 1.82126 1.82951 1.84024 1.89613 1.96525 2.00707 2.03320 2.07155 2.12247 2.15181 2.17716 2.18367 2.22292 2.23274 2.28242 2.29300 2.32361 2.39463 2.50721 2.56362 2.58592 2.66075 2.66553 2.69360 2.71897 2.74052 2.76350 2.76716 2.78260 2.78850 2.81676 2.84511 2.87720 2.98635 3.02446 3.09317 3.12918 3.13243 3.13716 3.17305 3.24198 3.24854 3.27099 3.29890 3.31645 3.33984 3.34451 3.36707 3.37398 3.38067 3.41700 3.42761 3.44464 3.45299 3.46135 3.47598 3.48781 3.49956 3.51675 3.61693 3.62191 3.65676 3.70002 3.73855 3.74323 3.75195 3.77607 3.94255 3.99164 4.00257 4.00997 4.01358 4.09271 4.15122 4.16429 4.16856 4.22062 4.23300 4.28068 4.29984 4.31027 4.31778 4.37970 4.60243 4.60745 4.60981 4.61320 4.64366 4.67029 4.67849 4.70413 4.70915 4.72341 4.73581 4.74758 4.75749 4.77000 4.79555 4.81229 4.81994 4.84418 4.88945 4.90727 4.92570 4.95493 4.96711 4.97247 5.01813 5.04579 5.05433 5.06764 5.08309 5.10395 5.10815 5.11884 5.13455 5.14348 5.16632 5.17542 5.21549 5.22835 5.24610 5.26470 5.27038 5.29933 5.31319 5.37291 5.37805 5.38098 5.40073 5.41741 5.43392 5.43647 5.48134 5.49910 5.51584 5.53777 5.55913 5.57110 5.58994 5.59375 5.62151 5.66692 5.69042 5.70503 5.74879 5.75297 5.76762 5.77337 5.79653 5.84506 5.90840 6.08604 6.40602 6.46363 6.49444 6.50324 6.55483 6.58003 6.64846 6.65209 6.65575 6.65758 6.68721 6.71710 6.73821 6.77822 6.77983 6.80491 6.87624 6.90024 6.92181 6.93756 6.94517 6.95531 6.97785 6.99469 7.02076 7.03298 7.03882 7.06652 7.08220 7.13846 7.19219 7.24384 7.32307 7.36271 7.45084 7.45748 7.48969 7.63641 8.01002 8.03961 14.34231 14.35466 14.36923 14.37853 14.38066 14.38472 14.40834 14.41044 14.42575 14.43356 14.44203 14.45105 14.45800 14.47523 14.58050 14.64916 14.65161 14.65363 14.66516 14.79546 14.94373 15.02932 15.03052 15.05745 15.06322 16.03178 19.33159 19.35334 19.36053 19.37455 19.38399 19.38942 19.41255 19.41836 19.44912 19.46604 19.51929 19.56944 19.59604 19.61060 19.62798 49.97481 49.98618 49.99667 50.00411 50.08070 66.99525 67.06088 67.08878 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 0.588397 -0.696120 0.242341 -0.602778 0.347391 0.449647 0.235781 -1.029173 0.564455 -0.673321 0.233672 0.434928 -0.576235 0.322957 0.230163 1.080653 -0.393464 -0.408483 -0.350810 -0.00000 -0.0637 3.4001 1.4562 3.6994 -47.8694 -58.1178 -44.4743 0.9884 1.2943 -2.8006 2.2844 -7.9640 5.6795 0.9884 1.2943 -2.8006 -21.5700 4.3722 24.2485 17.6038 14.1268 -2.0456 -3.9722 11.2703 -0.1897 -16.4573 -1211.6948 -494.4286 -279.6991 5.4128 48.3088 36.1196 -24.5634 -3.5265 15.5730 -265.2359 -168.0804 -129.5988 -2.7576 -35.0693 -14.1205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.110568 RMSD=2.212e-09 Dipole=0.0820476,1.1132192,0.933974 Quadrupole=1.7062719,-3.9671041,2.2608321,-0.1199294,0.6301145,-4.6256312 PG=C01 [X(B1F3H10O5)] 0 -0.9109106541 1.1641483982 -0.7578296844 0 1.9391188367 1.8894798947 0.3670104409 0 2.541189969 2.4794997755 -0.0965183603 0 -2.6660199747 0.0991166853 1.6933548571 0 -1.8605005538 -0.4298864416 1.5583892129 0 2.4773559665 1.1285772497 0.6942298224 0 -2.6743994301 0.355596061 2.6199712743 0 -0.0039157678 0.726702721 -0.8843008622 0 0.7290051808 1.2469921158 -0.4231810742 0 -2.3510019314 1.6915671316 -0.4556501717 0 -2.9953080121 1.4638234885 -1.1339850133 0 -2.6238439183 1.2100375216 0.3606666375 0 3.1210904612 -0.4491796162 0.9809484008 0 2.5896641127 -0.971888539 0.3557693542 0 2.9878573483 -0.858841039 1.8414003698 0 -0.021674643 -0.770804909 -0.5576924101 0 1.2436665005 -1.2668485954 -0.8809331652 0 -0.2322752363 -0.9079957905 0.8402488233 0 -1.0469360949 -1.3273806984 -1.274125304