Gaussian 16 GINC-CIBELES2-157 LAMSABHI Optimization 5H2O-BF3/ CONF18 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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.639,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7573,-.7917;-2.0657,2.4895,-.1643;-2.6828,1.0866,-.4108;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9754,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070953/Gau-20519.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070953/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF18 #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/ CONF18 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 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0378 1.475 0.9888 0.9644 1.4853 1.7152 0.9639 0.9637 1.6981 1.035 1.5041 0.9642 0.9905 0.9644 0.9638 1.3879 1.395 1.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 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 19 105.0599 102.7916 106.2075 103.8069 102.3896 104.2284 109.0517 114.7925 113.7097 107.6184 104.0788 105.1415 97.9485 105.8926 104.0674 107.5044 107.6802 110.2998 110.6016 110.8598 109.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 15 5 16 14 15 -1 -1 -1 -1 -2 -2 -2 -2 178.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4436 176.7372 174.1349 181.2124 177.4152 179.2136 178.3409 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 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 -179.6473 50.5933 70.7534 -59.006 97.1564 -9.1906 -12.2119 -118.5589 37.7297 -74.2297 -69.4077 178.6329 -3.8184 -114.9721 124.9645 13.8108 50.1663 169.3607 -70.8152 176.7192 -64.0865 55.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 551.6405166631 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= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 71 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00115 0.00293 0.00416 0.00596 0.01002 0.01136 0.01648 0.02015 0.02364 0.02555 0.03033 0.03129 0.03669 0.03838 0.04603 0.05496 0.05864 0.06622 0.07203 0.07370 0.08009 0.08889 0.10243 0.10687 0.11556 0.12006 0.12255 0.12480 0.14905 0.15114 0.15813 0.22312 0.24842 0.25901 0.36748 0.37582 0.40706 0.41410 0.42752 0.46153 0.49377 0.50302 0.54260 0.54523 0.54720 0.54796 0.54963 0.55647 0.73033 0.88885 -4.79228679e-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 1.93727 2.90965 1.86406 1.82581 2.89714 3.34966 1.83600 1.82509 3.33817 1.94021 2.83296 1.82554 1.86451 1.83517 1.82497 2.63032 2.65815 2.67417 1.84484 1.78978 1.91420 1.83165 1.69281 1.94944 1.89925 1.98964 1.99905 1.94197 1.76829 1.85038 1.66607 1.95706 1.83153 1.88659 1.88300 1.92258 1.94148 1.92377 1.90598 3.06671 2.91790 3.09692 2.90658 3.18163 3.01763 3.16562 3.02767 2.79171 0.52877 0.84017 -1.42277 1.88360 0.01758 -0.08673 -1.95275 -0.16871 -2.15518 -2.03699 2.25972 0.41802 -1.53804 2.65487 0.69882 0.92356 3.02479 -1.17932 3.12714 -1.05481 1.02426 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00052 0.00240 0.00026 -0.00013 -0.00383 -0.00458 -0.00000 -0.00012 0.00117 0.00089 0.00010 -0.00014 -0.00032 -0.00004 -0.00006 0.00053 -0.00114 0.00065 0.00029 0.00327 0.00046 -0.00028 -0.00848 -0.00754 -0.00178 0.00003 -0.00104 -0.00406 0.00011 0.00021 -0.00064 -0.00195 -0.00023 0.00015 0.00054 0.00008 -0.00031 -0.00039 -0.00006 0.00278 0.00076 -0.00024 0.00111 -0.00235 0.00142 0.00073 -0.00515 -0.01727 -0.01498 -0.01947 -0.01718 0.01082 0.01176 0.00828 0.00921 -0.00148 0.00258 0.00419 0.00825 0.01060 0.01164 0.00811 0.00914 0.00742 0.00745 0.00776 0.00402 0.00405 0.00435 0.00056 -0.00263 -0.00029 0.00013 0.00395 0.00494 -0.00001 0.00011 -0.00143 -0.00094 -0.00009 0.00014 0.00034 0.00005 0.00006 -0.00053 0.00116 -0.00067 -0.00033 -0.00320 -0.00047 0.00024 0.00852 0.00734 0.00183 0.00002 0.00111 0.00437 -0.00003 -0.00018 0.00036 0.00163 0.00020 -0.00016 -0.00056 -0.00004 0.00030 0.00038 0.00005 -0.00275 -0.00083 0.00031 -0.00104 0.00237 -0.00153 -0.00066 0.00473 0.01707 0.01458 0.01926 0.01677 -0.01075 -0.01146 -0.00823 -0.00894 0.00172 -0.00277 -0.00402 -0.00851 -0.01067 -0.01190 -0.00797 -0.00920 -0.00724 -0.00729 -0.00758 -0.00366 -0.00371 -0.00400 0.00004 -0.00023 -0.00003 -0.00000 0.00013 0.00036 -0.00001 -0.00001 -0.00026 -0.00005 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00001 0.00003 0.00008 -0.00018 0.00004 0.00005 0.00008 0.00030 0.00008 0.00003 -0.00028 -0.00032 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00000 0.00003 -0.00007 0.00007 0.00008 0.00002 -0.00011 0.00007 -0.00040 -0.00020 -0.00040 -0.00021 -0.00041 0.00007 0.00029 0.00005 0.00028 0.00021 -0.00022 0.00020 -0.00022 -0.00007 -0.00026 0.00014 -0.00005 0.00018 0.00016 0.00017 0.00036 0.00034 0.00035 1.93730 2.90942 1.86403 1.82580 2.89727 3.35001 1.83599 1.82508 3.33791 1.94016 2.83297 1.82553 1.86453 1.83518 1.82497 2.63032 2.65817 2.67415 1.84481 1.78985 1.91420 1.83168 1.69289 1.94926 1.89929 1.98970 1.99913 1.94227 1.76837 1.85041 1.66580 1.95674 1.83150 1.88658 1.88299 1.92263 1.94147 1.92377 1.90598 3.06675 2.91783 3.09699 2.90666 3.18165 3.01752 3.16569 3.02726 2.79151 0.52837 0.83996 -1.42318 1.88367 0.01788 -0.08668 -1.95247 -0.16851 -2.15540 -2.03679 2.25950 0.41795 -1.53830 2.65501 0.69876 0.92375 3.02495 -1.17914 3.12750 -1.05448 1.02461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.001615 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.964899e-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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0252 1.5397 0.9864 0.9662 1.5331 1.7726 0.9716 0.9658 1.7665 1.0267 1.4991 0.966 0.9867 0.9711 0.9657 1.3919 1.4066 1.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 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 19 105.7016 102.5468 109.6758 104.9458 96.991 111.695 108.8191 113.9982 114.5371 111.2665 101.3156 106.0187 95.459 112.1312 104.9392 108.0938 107.888 110.156 111.2383 110.224 109.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 3 9 10 13 8 10 10 13 8 5 16 14 15 5 16 14 -1 -1 -1 -1 -2 -2 -2 175.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1833 177.4405 166.5348 182.294 172.8975 181.3767 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 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 18 159.9529 30.2962 48.1381 -81.5185 107.9225 1.0074 -4.969 -111.8841 -9.6666 -123.4829 -116.711 129.4727 23.9505 -88.1231 152.1128 40.0392 52.9162 173.3079 -67.5699 179.172 -60.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0174548423 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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.6391,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7574,-.7917;-2.0656,2.4894,-.1643;-2.6828,1.0866,-.4107;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9753,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; 0.000000 3.048350 0.000000 3.644967 0.988762 0.000000 3.285477 5.718665 6.325833 0.000000 3.254029 5.271211 5.819269 0.963879 0.000000 3.345520 0.964439 1.550270 5.517243 4.960201 0.000000 3.478326 6.090762 6.596955 0.963743 1.516985 5.983212 0.000000 1.037763 2.519269 2.883715 3.970562 3.754229 2.939043 4.054309 0.000000 1.688025 1.485295 1.958076 4.591117 4.256707 1.983911 4.828866 1.035016 0.000000 1.474971 4.166034 4.920686 2.685095 3.014458 4.321470 3.058117 2.512421 3.025487 0.000000 1.991484 4.009999 4.883180 3.098901 3.331716 4.064608 3.687970 2.958629 3.166654 0.964155 0.000000 1.966543 4.666584 5.378613 1.698150 2.124890 4.666047 2.148725 2.906333 3.498794 0.990459 1.552250 0.000000 4.831317 2.696360 1.715212 7.413657 6.853328 3.115255 7.516088 3.872137 3.235807 6.247258 6.376993 6.633679 0.000000 4.435902 2.937634 2.080719 6.899129 6.357924 3.365953 6.898302 3.417286 3.015026 5.898160 6.163483 6.212751 0.964355 0.000000 5.381461 3.122581 2.185427 7.672747 7.015429 3.266326 7.807870 4.449230 3.788509 6.766363 6.851934 7.055660 0.963751 1.520065 0.000000 2.155989 3.384616 3.454294 3.812918 3.406745 3.566930 3.677984 1.504087 2.141374 3.408440 3.983531 3.384327 3.955498 3.248010 4.335435 0.000000 2.568290 4.648065 4.778398 3.416300 3.268649 4.862800 2.955770 2.333316 3.258781 3.423853 4.229322 3.222769 5.208328 4.418497 5.629440 1.387915 0.000000 3.270931 3.556851 3.230311 5.183476 4.729672 3.871482 4.979826 2.341556 2.656660 4.658148 5.196512 4.747063 3.099946 2.216173 3.493396 1.395032 2.288009 0.000000 2.766456 3.526202 3.671582 3.471716 2.762727 3.320073 3.534773 2.378137 2.643319 3.747000 4.118623 3.474526 4.294417 3.725486 4.394573 1.392746 2.289690 2.281089 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:-.8508,.9646,-.7789;1.8319,1.8969,.3285;2.6204,1.3022,.2806;-3.5527,.0423,.8469;-2.8784,-.1549,1.5068;1.6097,1.9434,1.2658;-3.6387,-.7806,.3528;.059,.4663,-.7471;.7666,1.0826,-.3103;-2.1656,1.632,-.8139;-2.0741,2.4808,-.3658;-2.7308,1.0825,-.2143;3.8217,.0933,.0874;3.2393,-.6357,-.1562;4.117,-.13,.9772;.003,-.9112,-.1459;-1.0293,-1.5975,-.77;1.2269,-1.5325,-.3955;-.2142,-.8306,1.2275; 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0.000000 3.072389 0.000000 3.647887 0.986419 0.000000 3.179821 5.058759 5.492822 0.000000 2.874738 4.540513 4.837276 0.971567 0.000000 3.346016 0.966176 1.556395 4.729707 4.289470 0.000000 3.793620 5.926482 6.314548 0.965797 1.536460 5.651727 0.000000 1.025158 2.559036 2.920791 3.753480 3.203912 3.036422 4.368487 0.000000 1.668578 1.533103 1.995112 4.118764 3.568893 2.069147 4.875726 1.026714 0.000000 1.539719 4.247556 4.963777 2.731640 2.925479 4.284146 3.236585 2.562678 3.074156 0.000000 2.093549 4.213616 5.054003 3.216715 3.524987 4.157281 3.826989 3.069809 3.317870 0.966032 0.000000 1.985042 4.477801 5.121585 1.766482 2.117116 4.350216 2.305334 2.896932 3.366386 0.986658 1.559729 0.000000 4.760406 2.738314 1.772563 6.413320 5.584083 3.226723 7.104231 3.829714 3.220608 6.213877 6.496716 6.298201 0.000000 4.251434 2.915530 2.100619 5.902360 5.028045 3.457885 6.510630 3.275457 2.900997 5.736315 6.147042 5.804502 0.971132 0.000000 5.309667 3.272496 2.316117 6.512802 5.662071 3.515941 7.191040 4.435019 3.828426 6.691574 6.979813 6.644755 0.965731 1.535994 0.000000 2.132710 3.446007 3.435520 3.622587 2.817589 3.819459 4.039352 1.499135 2.140079 3.403298 4.128533 3.391765 3.720947 2.912726 4.139852 0.000000 2.578397 4.711497 4.783247 3.742758 3.095167 5.091303 3.850706 2.341140 3.263946 3.440113 4.338931 3.444668 5.006689 4.130245 5.436552 1.391908 0.000000 3.266966 3.575737 3.207823 4.940982 4.066558 4.129738 5.356529 2.349777 2.643610 4.692114 5.341247 4.764339 2.851985 1.909446 3.331951 1.406634 2.309658 0.000000 2.733163 3.641035 3.600547 2.850113 1.899606 3.665981 3.320257 2.389969 2.677793 3.671971 4.324934 3.289018 3.914239 3.240024 4.021673 1.415112 2.302557 2.300156 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:-.985,.731,-1.0238;1.6007,2.108,-.0978;2.3501,1.5451,.2097;-2.8341,.2953,1.5261;-1.9801,-.1679,1.519;1.2496,2.5324,.696;-3.4968,-.405,1.5823;-.0357,.347,-.9749;.5968,1.0719,-.6164;-2.4478,1.2114,-1.0181;-2.5004,2.175,-1.0628;-2.7288,.9655,-.1049;3.4963,.2246,.5004;2.8787,-.4871,.2655;3.6752,.0986,1.441;.0542,-.9672,-.2591;-.8656,-1.8378,-.8367;1.3687,-1.4473,-.4008;-.2326,-.7942,1.1158; 1.3863142 0.7260001 0.6216732 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= 2.65D-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 1.25404784e-01 1.52746291e+00 2.12330258e+00 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 0.003109633 -0.002735624 0.000370806 0.001129699 0.002547714 0.000437192 0.000765015 0.000202347 0.000040930 -0.001672409 0.001205858 0.000142165 0.001801776 -0.000947340 0.003027203 -0.000651501 0.000570514 0.002337274 -0.000807585 -0.002240046 -0.002531057 0.000598361 0.001565872 -0.000173605 -0.002570110 -0.002402956 -0.002455027 -0.001881727 0.000795963 -0.001404478 -0.000319762 0.002534232 0.000897649 -0.000114257 0.000436481 -0.000153134 0.001643395 0.001854905 -0.000012597 -0.003322162 -0.003068585 -0.003143875 0.001519050 -0.000777505 0.002564018 0.000633828 0.007154860 -0.002556809 -0.006277823 -0.003133432 -0.004974772 0.009798843 -0.002524005 -0.000549901 -0.003382264 -0.001039254 0.008138019 0.009798843 0.002829070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106793529997 -707.107054999356 -0.000261469358 -707.107054961287 0.000000038069 -707.107058191646 -0.000003230360 -707.107058358349 -0.000000166703 -707.107058360512 -0.000000002163 -707.107058361472 -0.000000000960 -707.107058361466 0.000000000005 -707.107058361 8 7.048356904314e+02 -2.793178967350e+03 8.236773369994e+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) PT21531.700S Fri Apr 21 23:01:12 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 0.589037 -0.757976 0.451171 -0.576471 0.303003 0.326188 0.302054 -0.938798 0.590611 -0.749185 0.324828 0.440068 -0.626966 0.329101 0.315945 0.945367 -0.420370 -0.438100 -0.409508 -0.00000 -24.65771 -24.65580 -24.65164 -19.16906 -19.13875 -19.13799 -19.13502 -19.13490 -6.87494 -1.21287 -1.16982 -1.16706 -1.06891 -1.03197 -1.02832 -1.01737 -1.01487 -0.59737 -0.58768 -0.55194 -0.54767 -0.54373 -0.53885 -0.53011 -0.51249 -0.50396 -0.44207 -0.43364 -0.43244 -0.41686 -0.41365 -0.40885 -0.40704 -0.39498 -0.39038 -0.37994 -0.37441 -0.34062 -0.33786 -0.33209 -0.33005 -0.00528 0.01786 0.02783 0.03410 0.07224 0.07969 0.08861 0.10413 0.12159 0.13167 0.13901 0.14395 0.15233 0.15438 0.16041 0.17028 0.17241 0.18013 0.18953 0.19533 0.19899 0.21009 0.21911 0.22562 0.22738 0.23933 0.25413 0.25606 0.26569 0.26950 0.27378 0.28056 0.28505 0.28799 0.29566 0.30894 0.31410 0.33199 0.33393 0.34262 0.35142 0.36288 0.37982 0.38930 0.41264 0.43635 0.44812 0.47147 0.49044 0.50140 0.50250 0.51818 0.52164 0.52439 0.54121 0.55437 0.56968 0.57831 0.58955 0.63880 0.64639 0.65898 0.69260 0.74894 0.91264 0.93273 0.94682 0.96354 0.97071 0.97571 0.99082 0.99523 1.01592 1.02052 1.02208 1.07200 1.07869 1.08793 1.09062 1.09730 1.14744 1.22089 1.22712 1.24726 1.25591 1.27425 1.29517 1.30604 1.31338 1.33415 1.34649 1.35682 1.35855 1.37382 1.37780 1.38945 1.40039 1.41100 1.42111 1.42700 1.45388 1.46805 1.49036 1.51067 1.56218 1.56701 1.58183 1.60364 1.61284 1.63197 1.64968 1.68016 1.72876 1.74826 1.76263 1.80581 1.84165 1.96718 1.98103 2.00337 2.01095 2.01560 2.02013 2.06279 2.07878 2.19580 2.20593 2.25872 2.27747 2.31134 2.34911 2.36519 2.39486 2.42005 2.59094 2.59543 2.62884 2.64336 2.67762 2.69106 2.72201 2.75084 2.83131 2.86909 3.07870 3.08626 3.10290 3.10958 3.13719 3.15906 3.16209 3.17545 3.23529 3.25346 3.29295 3.29753 3.31955 3.32689 3.44728 3.61515 3.65816 3.69150 3.69998 3.75900 3.76903 3.79014 3.80040 3.80409 3.83279 3.84032 3.87220 3.88298 3.88755 3.89720 3.90523 3.91740 3.95035 3.96646 4.07931 4.23593 4.25173 4.37258 4.63449 4.64821 4.97393 4.99343 4.99841 5.00227 5.08264 5.34407 5.36113 5.38990 5.39125 5.52174 5.61020 5.61799 5.64373 5.65114 5.75463 6.29281 6.31630 6.33866 6.36694 6.42453 6.43878 6.48323 6.59446 6.64241 14.53116 49.86038 49.86881 49.88331 49.90920 49.94787 66.81927 66.83500 66.84054 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 0.575904 -0.735695 0.430352 -0.655380 0.322873 0.325264 0.322242 -0.882691 0.589707 -0.728639 0.328528 0.419801 -0.655954 0.324953 0.320035 0.923435 -0.406343 -0.414009 -0.404385 0.00000 -6.32652364e-01 2.09876828e+00 1.74962967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6080 5.3345 4.4471 7.1288 -50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931 2.6448 0.2970 -2.9418 -2.5552 6.9221 -2.5931 -46.2865 30.1115 8.3468 -17.5468 -11.9620 44.1860 21.0249 -0.1043 10.9572 21.6670 -1293.4257 -502.3419 -315.8872 3.5869 47.0428 -56.4025 2.7689 30.2093 -7.1029 -285.1877 -233.6107 -133.3281 -33.2330 33.5682 18.7210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1070584 4.834E-9 1.356E-5 0.1794006,1.7359781,-1.9153787,-3.7684265,4.3868672,-1.1653755 C01 [X(B1F3H10O5)] -0.945182 1.2019746 2.351206 -0.000007560 -0.000000428 -0.000006982 0.000006589 -0.000002862 -0.000023348 0.000000535 -0.000002735 -0.000011429 -0.000006181 0.000032466 0.000011651 -0.000004131 0.000021168 0.000012915 0.000019638 0.000009418 -0.000016559 -0.000004678 0.000029694 0.000020037 0.000011780 -0.000014840 -0.000006961 0.000004962 -0.000005615 -0.000013948 0.000015752 0.000006737 -0.000003277 0.000012614 0.000006196 -0.000024002 0.000003627 0.000007521 0.000002067 0.000010827 -0.000023016 -0.000006633 -0.000011183 -0.000014181 0.000004782 -0.000006404 -0.000001856 0.000004247 -0.000026640 -0.000012778 0.000008436 -0.000009811 -0.000015548 0.000023522 -0.000004418 -0.000024037 0.000012728 -0.000005319 0.000004696 0.000012753 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; Gaussian 16 GINC-CIBELES2-157 LAMSABHI Optimization 5H2O-BF3/ CONF18 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; Optimization 5H2O-BF3/ CONF18 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/CONF18/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 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0252 1.5397 0.9864 0.9662 1.5331 1.7726 0.9716 0.9658 1.7665 1.0267 1.4991 0.966 0.9867 0.9711 0.9657 1.3919 1.4066 1.4151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 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 19 105.7016 102.5468 109.6758 104.9458 96.991 111.695 108.8191 113.9982 114.5371 111.2665 101.3156 106.0187 95.459 112.1312 104.9392 108.0938 107.888 110.156 111.2383 110.224 109.2048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 15 5 16 14 15 -1 -1 -1 -1 -2 -2 -2 -2 175.7097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1833 177.4405 166.5348 182.294 172.8975 181.3767 173.4726 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 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 19 159.9529 30.2962 48.1381 -81.5185 107.9225 1.0074 -4.969 -111.8841 -9.6666 -123.4829 -116.711 129.4727 23.9505 -88.1231 152.1128 40.0392 52.9162 173.3079 -67.5699 179.172 -60.4364 58.6858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00106 0.00277 0.00433 0.00492 0.00729 0.00922 0.00956 0.01130 0.01153 0.01201 0.01296 0.01479 0.01962 0.02266 0.02433 0.02567 0.02992 0.03209 0.03337 0.03569 0.03986 0.04886 0.05188 0.06260 0.07388 0.07423 0.08043 0.08556 0.08738 0.09697 0.10607 0.14118 0.17966 0.19162 0.26779 0.28548 0.32206 0.33828 0.35339 0.39414 0.45243 0.45457 0.49307 0.49776 0.52343 0.52418 0.52520 0.52574 0.66343 0.77238 Angle between quadratic step and forces= 63.62 degrees. 1 2 0.00042739 0.00000014 0.00000011 0.00000007 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 1.93727 2.90965 1.86406 1.82581 2.89714 3.34966 1.83600 1.82509 3.33817 1.94021 2.83296 1.82554 1.86451 1.83517 1.82497 2.63032 2.65815 2.67417 1.84484 1.78978 1.91420 1.83165 1.69281 1.94944 1.89925 1.98964 1.99905 1.94197 1.76829 1.85038 1.66607 1.95706 1.83153 1.88659 1.88300 1.92258 1.94148 1.92377 1.90598 3.06671 2.91790 3.09692 2.90658 3.18163 3.01763 3.16562 3.02767 2.79171 0.52877 0.84017 -1.42277 1.88360 0.01758 -0.08673 -1.95275 -0.16871 -2.15518 -2.03699 2.25972 0.41802 -1.53804 2.65487 0.69882 0.92356 3.02479 -1.17932 3.12714 -1.05481 1.02426 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00057 -0.00003 0.00000 0.00017 0.00060 0.00001 0.00000 -0.00040 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00007 -0.00002 -0.00004 -0.00003 0.00029 -0.00002 -0.00013 -0.00013 -0.00011 0.00003 -0.00000 0.00025 0.00013 0.00009 -0.00045 -0.00092 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00013 0.00005 0.00004 -0.00007 0.00011 0.00004 -0.00022 0.00048 0.00053 0.00042 0.00046 -0.00025 0.00016 -0.00050 -0.00009 -0.00021 -0.00061 -0.00008 -0.00048 0.00076 0.00050 0.00067 0.00041 0.00020 0.00018 0.00015 0.00007 0.00004 0.00002 0.00013 -0.00057 -0.00003 0.00000 0.00017 0.00060 0.00001 0.00000 -0.00040 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00007 -0.00002 -0.00004 -0.00003 0.00029 -0.00002 -0.00013 -0.00013 -0.00011 0.00003 -0.00000 0.00025 0.00013 0.00009 -0.00045 -0.00092 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00013 0.00005 0.00004 -0.00007 0.00011 0.00004 -0.00022 0.00048 0.00053 0.00042 0.00046 -0.00025 0.00016 -0.00050 -0.00009 -0.00021 -0.00061 -0.00008 -0.00048 0.00076 0.00050 0.00067 0.00041 0.00020 0.00018 0.00015 0.00007 0.00004 0.00002 1.93740 2.90908 1.86403 1.82581 2.89731 3.35026 1.83600 1.82509 3.33776 1.94015 2.83295 1.82553 1.86455 1.83518 1.82497 2.63029 2.65822 2.67415 1.84481 1.78975 1.91450 1.83163 1.69268 1.94932 1.89914 1.98967 1.99905 1.94222 1.76842 1.85046 1.66563 1.95614 1.83151 1.88662 1.88298 1.92261 1.94145 1.92378 1.90596 3.06672 2.91777 3.09697 2.90663 3.18156 3.01774 3.16566 3.02744 2.79219 0.52930 0.84059 -1.42230 1.88336 0.01774 -0.08723 -1.95284 -0.16893 -2.15579 -2.03708 2.25925 0.41877 -1.53754 2.65554 0.69923 0.92376 3.02497 -1.17916 3.12721 -1.05477 1.02428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.001039 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.751594e-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 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0252 1.5397 0.9864 0.9662 1.5331 1.7726 0.9716 0.9658 1.7665 1.0267 1.4991 0.966 0.9867 0.9711 0.9657 1.3919 1.4066 1.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 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 19 105.7016 102.5468 109.6758 104.9458 96.991 111.695 108.8191 113.9982 114.5371 111.2665 101.3156 106.0187 95.459 112.1312 104.9392 108.0938 107.888 110.156 111.2383 110.224 109.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 3 9 10 13 8 10 10 13 8 5 16 14 15 5 16 14 -1 -1 -1 -1 -2 -2 -2 175.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1833 177.4405 166.5348 182.294 172.8975 181.3767 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 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 18 159.9529 30.2962 48.1381 -81.5185 107.9225 1.0074 -4.969 -111.8841 -9.6666 -123.4829 -116.711 129.4727 23.9505 -88.1231 152.1128 40.0392 52.9162 173.3079 -67.5699 179.172 -60.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.5669626723 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) -0.0178353340 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.072389 0.000000 3.647887 0.986419 0.000000 3.179821 5.058759 5.492822 0.000000 2.874738 4.540513 4.837276 0.971567 0.000000 3.346016 0.966176 1.556395 4.729707 4.289470 0.000000 3.793620 5.926482 6.314548 0.965797 1.536460 5.651727 0.000000 1.025158 2.559036 2.920791 3.753480 3.203912 3.036422 4.368487 0.000000 1.668578 1.533103 1.995112 4.118764 3.568893 2.069147 4.875726 1.026714 0.000000 1.539719 4.247556 4.963777 2.731640 2.925479 4.284146 3.236585 2.562678 3.074156 0.000000 2.093549 4.213616 5.054003 3.216715 3.524987 4.157281 3.826989 3.069809 3.317870 0.966032 0.000000 1.985042 4.477801 5.121585 1.766482 2.117116 4.350216 2.305334 2.896932 3.366386 0.986658 1.559729 0.000000 4.760406 2.738314 1.772563 6.413320 5.584083 3.226723 7.104231 3.829714 3.220608 6.213877 6.496716 6.298201 0.000000 4.251434 2.915530 2.100619 5.902360 5.028045 3.457885 6.510630 3.275457 2.900997 5.736315 6.147042 5.804502 0.971132 0.000000 5.309667 3.272496 2.316117 6.512802 5.662071 3.515941 7.191040 4.435019 3.828426 6.691574 6.979813 6.644755 0.965731 1.535994 0.000000 2.132710 3.446007 3.435520 3.622587 2.817589 3.819459 4.039352 1.499135 2.140079 3.403298 4.128533 3.391765 3.720947 2.912726 4.139852 0.000000 2.578397 4.711497 4.783247 3.742758 3.095167 5.091303 3.850706 2.341140 3.263946 3.440113 4.338931 3.444668 5.006689 4.130245 5.436552 1.391908 0.000000 3.266966 3.575737 3.207823 4.940982 4.066558 4.129738 5.356529 2.349777 2.643610 4.692114 5.341247 4.764339 2.851985 1.909446 3.331951 1.406634 2.309658 0.000000 2.733163 3.641035 3.600547 2.850113 1.899606 3.665981 3.320257 2.389969 2.677793 3.671971 4.324934 3.289018 3.914239 3.240024 4.021673 1.415112 2.302557 2.300156 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:-.985,.731,-1.0238;1.6007,2.108,-.0978;2.3501,1.5451,.2097;-2.8341,.2953,1.5261;-1.9801,-.1679,1.519;1.2496,2.5324,.696;-3.4968,-.405,1.5823;-.0357,.347,-.9749;.5968,1.0719,-.6164;-2.4478,1.2114,-1.0181;-2.5004,2.175,-1.0628;-2.7288,.9655,-.1049;3.4963,.2246,.5004;2.8787,-.4871,.2655;3.6752,.0986,1.441;.0542,-.9672,-.2591;-.8656,-1.8378,-.8367;1.3687,-1.4473,-.4008;-.2326,-.7942,1.1158; 1.3863142 0.7260001 0.6216732 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= 2.65D-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 -707.107058361465 -707.107058361 1 7.048356878960e+02 -2.793178953409e+03 8.236773255941e+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= 2.69D+01 1.17D+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= 1.61D+00 1.59D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.28D-02 2.48D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.98D-05 1.10D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.62D-07 4.32D-05. 34 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-10 1.34D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.67D-13 4.35D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.95D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.626 -0.658 69.228 1.432 -0.113 66.486 70.075 -0.378 65.772 1.350 0.350 63.609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2206.400S Fri Apr 21 23:05:48 2023 -24.65771 -24.65580 -24.65164 -19.16906 -19.13875 -19.13799 -19.13502 -19.13490 -6.87494 -1.21287 -1.16982 -1.16706 -1.06891 -1.03197 -1.02832 -1.01737 -1.01487 -0.59737 -0.58768 -0.55194 -0.54767 -0.54373 -0.53885 -0.53011 -0.51249 -0.50396 -0.44207 -0.43364 -0.43244 -0.41686 -0.41365 -0.40885 -0.40704 -0.39498 -0.39038 -0.37994 -0.37441 -0.34062 -0.33786 -0.33209 -0.33005 -0.00528 0.01786 0.02783 0.03410 0.07224 0.07969 0.08861 0.10413 0.12159 0.13167 0.13901 0.14395 0.15233 0.15438 0.16041 0.17028 0.17241 0.18013 0.18953 0.19533 0.19899 0.21009 0.21911 0.22562 0.22738 0.23933 0.25413 0.25606 0.26569 0.26950 0.27378 0.28056 0.28505 0.28799 0.29566 0.30894 0.31410 0.33199 0.33393 0.34262 0.35142 0.36288 0.37982 0.38930 0.41264 0.43635 0.44812 0.47147 0.49044 0.50140 0.50250 0.51818 0.52164 0.52439 0.54121 0.55437 0.56968 0.57831 0.58955 0.63880 0.64639 0.65898 0.69260 0.74894 0.91264 0.93273 0.94682 0.96354 0.97071 0.97571 0.99082 0.99523 1.01592 1.02052 1.02208 1.07200 1.07869 1.08793 1.09062 1.09730 1.14744 1.22089 1.22712 1.24726 1.25591 1.27425 1.29517 1.30604 1.31338 1.33415 1.34649 1.35682 1.35855 1.37382 1.37780 1.38945 1.40039 1.41100 1.42111 1.42700 1.45388 1.46805 1.49036 1.51067 1.56218 1.56701 1.58183 1.60364 1.61284 1.63197 1.64968 1.68016 1.72876 1.74826 1.76263 1.80581 1.84165 1.96718 1.98103 2.00337 2.01095 2.01560 2.02013 2.06279 2.07878 2.19580 2.20593 2.25872 2.27747 2.31134 2.34911 2.36519 2.39486 2.42005 2.59094 2.59543 2.62884 2.64336 2.67762 2.69106 2.72201 2.75084 2.83131 2.86909 3.07870 3.08626 3.10290 3.10958 3.13719 3.15906 3.16209 3.17545 3.23529 3.25346 3.29295 3.29753 3.31955 3.32689 3.44728 3.61515 3.65816 3.69150 3.69998 3.75900 3.76903 3.79014 3.80040 3.80409 3.83279 3.84032 3.87220 3.88298 3.88755 3.89720 3.90523 3.91740 3.95035 3.96646 4.07931 4.23593 4.25173 4.37258 4.63450 4.64821 4.97393 4.99343 4.99841 5.00227 5.08264 5.34407 5.36113 5.38990 5.39125 5.52174 5.61020 5.61799 5.64373 5.65114 5.75463 6.29281 6.31630 6.33866 6.36694 6.42453 6.43878 6.48323 6.59446 6.64241 14.53116 49.86038 49.86881 49.88331 49.90920 49.94787 66.81927 66.83500 66.84054 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 0.575904 -0.735695 0.430352 -0.655380 0.322873 0.325263 0.322242 -0.882691 0.589707 -0.728639 0.328528 0.419801 -0.655954 0.324953 0.320035 0.923436 -0.406343 -0.414009 -0.404385 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 0.019921 -0.010264 0.282919 0.019691 -0.010966 0.923436 -0.406343 -0.414009 -0.404385 0.00000 -6.32652670e-01 2.09876818e+00 1.74962972e+00 7.46256232e+01 -6.57998806e-01 6.92281622e+01 1.43195801e+00 -1.12801669e-01 6.64855086e+01 -24.5077 -9.8590 -0.0014 -0.0010 -0.0009 16.5392 20.4677 31.3869 45.6434 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 19.4327 27.9434 45.1159 75.7400 90.5640 103.4349 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.1070584 1.826E-9 1.356E-5 0.1351533 0.1514058 -706.9556525 -706.9547083 -707.0163636 0.1793997,1.7359793,-1.9153791,-3.7684258,4.3868679,-1.165375 C01 [X(B1F3H10O5)] -0.9451823 1.2019745 2.3512059 1.4646151 -0.5029545 0.0311252 -0.4964321 0.5593033 -0.0530549 0.025028 -0.0527196 0.4054059 -1.1039479 0.0306656 -0.2179666 0.0184854 -1.0450769 -0.230464 -0.274884 -0.2075141 -0.8674472 0.7183937 -0.3237556 0.0142222 -0.3237534 0.7802462 0.0118062 -0.0072476 0.0222431 0.3414404 -0.8962684 -0.0321508 0.0814836 -0.0384415 -0.7940711 0.2237809 0.0913931 0.2102667 -0.9252646 0.6654289 -0.0586853 -0.0774847 -0.0414535 0.341208 -0.0095826 -0.0411353 -0.0273656 0.4340617 0.392675 0.0150654 -0.0076395 0.0011115 0.4184931 0.0600115 0.0260505 0.0244899 0.3247262 0.4042286 0.0116118 -0.011589 -0.0367097 0.3138886 -0.0492802 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0.2152152 -0.6871358 -0.0449867 -0.0128084 -0.0432551 -0.6339315 -0.8461132 -0.0529903 0.2621671 -0.0527926 -0.7037839 0.167617 0.2960674 0.2017532 -1.1097926 73.9346118|-1.6640803|68.9922501|2.2069687|0.6573311|67.4124321 -0.000007610 -0.000000403 -0.000006980 0.000006569 -0.000002896 -0.000023323 0.000000517 -0.000002708 -0.000011426 -0.000006184 0.000032474 0.000011651 -0.000004118 0.000021164 0.000012916 0.000019661 0.000009418 -0.000016595 -0.000004683 0.000029690 0.000020035 0.000011790 -0.000014891 -0.000007002 0.000005003 -0.000005569 -0.000013893 0.000015765 0.000006738 -0.000003269 0.000012615 0.000006187 -0.000024007 0.000003627 0.000007525 0.000002065 0.000010825 -0.000023019 -0.000006633 -0.000011182 -0.000014180 0.000004782 -0.000006400 -0.000001859 0.000004245 -0.000026685 -0.000012856 0.000008429 -0.000009755 -0.000015517 0.000023586 -0.000004455 -0.000024019 0.000012734 -0.000005297 0.000004723 0.000012686 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; 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/ CONF18 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 41 557.5669626723 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) -0.0178353340 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072389 0.000000 3.647887 0.986419 0.000000 3.179821 5.058759 5.492822 0.000000 2.874738 4.540513 4.837276 0.971567 0.000000 3.346016 0.966176 1.556395 4.729707 4.289470 0.000000 3.793620 5.926482 6.314548 0.965797 1.536460 5.651727 0.000000 1.025158 2.559036 2.920791 3.753480 3.203912 3.036422 4.368487 0.000000 1.668578 1.533103 1.995112 4.118764 3.568893 2.069147 4.875726 1.026714 0.000000 1.539719 4.247556 4.963777 2.731640 2.925479 4.284146 3.236585 2.562678 3.074156 0.000000 2.093549 4.213616 5.054003 3.216715 3.524987 4.157281 3.826989 3.069809 3.317870 0.966032 0.000000 1.985042 4.477801 5.121585 1.766482 2.117116 4.350216 2.305334 2.896932 3.366386 0.986658 1.559729 0.000000 4.760406 2.738314 1.772563 6.413320 5.584083 3.226723 7.104231 3.829714 3.220608 6.213877 6.496716 6.298201 0.000000 4.251434 2.915530 2.100619 5.902360 5.028045 3.457885 6.510630 3.275457 2.900997 5.736315 6.147042 5.804502 0.971132 0.000000 5.309667 3.272496 2.316117 6.512802 5.662071 3.515941 7.191040 4.435019 3.828426 6.691574 6.979813 6.644755 0.965731 1.535994 0.000000 2.132710 3.446007 3.435520 3.622587 2.817589 3.819459 4.039352 1.499135 2.140079 3.403298 4.128533 3.391765 3.720947 2.912726 4.139852 0.000000 2.578397 4.711497 4.783247 3.742758 3.095167 5.091303 3.850706 2.341140 3.263946 3.440113 4.338931 3.444668 5.006689 4.130245 5.436552 1.391908 0.000000 3.266966 3.575737 3.207823 4.940982 4.066558 4.129738 5.356529 2.349777 2.643610 4.692114 5.341247 4.764339 2.851985 1.909446 3.331951 1.406634 2.309658 0.000000 2.733163 3.641035 3.600547 2.850113 1.899606 3.665981 3.320257 2.389969 2.677793 3.671971 4.324934 3.289018 3.914239 3.240024 4.021673 1.415112 2.302557 2.300156 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:-.985,.731,-1.0238;1.6007,2.108,-.0978;2.3501,1.5451,.2097;-2.8341,.2953,1.5261;-1.9801,-.1679,1.519;1.2496,2.5324,.696;-3.4968,-.405,1.5823;-.0357,.347,-.9749;.5968,1.0719,-.6164;-2.4478,1.2114,-1.0181;-2.5004,2.175,-1.0628;-2.7288,.9655,-.1049;3.4963,.2246,.5004;2.8787,-.4871,.2655;3.6752,.0986,1.441;.0542,-.9672,-.2591;-.8656,-1.8378,-.8367;1.3687,-1.4473,-.4008;-.2326,-.7942,1.1158; 1.3863142 0.7260001 0.6216732 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= 2.65D-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 -707.107058361486 -707.107058361 1 7.048356909799e+02 -2.793178952886e+03 8.236773219867e+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. PT52.600S Fri Apr 21 23:05:55 2023 -24.65771 -24.65580 -24.65164 -19.16906 -19.13875 -19.13799 -19.13502 -19.13490 -6.87494 -1.21287 -1.16982 -1.16706 -1.06891 -1.03197 -1.02832 -1.01737 -1.01487 -0.59737 -0.58768 -0.55194 -0.54767 -0.54373 -0.53885 -0.53011 -0.51249 -0.50396 -0.44207 -0.43364 -0.43244 -0.41686 -0.41365 -0.40885 -0.40704 -0.39498 -0.39038 -0.37994 -0.37441 -0.34062 -0.33786 -0.33209 -0.33005 -0.00528 0.01786 0.02783 0.03410 0.07224 0.07969 0.08861 0.10413 0.12159 0.13167 0.13901 0.14395 0.15233 0.15438 0.16041 0.17028 0.17241 0.18013 0.18953 0.19533 0.19899 0.21009 0.21911 0.22562 0.22738 0.23933 0.25413 0.25606 0.26569 0.26950 0.27378 0.28056 0.28505 0.28799 0.29566 0.30894 0.31410 0.33199 0.33393 0.34262 0.35142 0.36288 0.37982 0.38930 0.41264 0.43635 0.44812 0.47147 0.49044 0.50140 0.50250 0.51818 0.52164 0.52439 0.54121 0.55437 0.56968 0.57831 0.58955 0.63880 0.64639 0.65898 0.69260 0.74894 0.91264 0.93273 0.94682 0.96354 0.97071 0.97571 0.99082 0.99523 1.01592 1.02052 1.02208 1.07200 1.07869 1.08793 1.09062 1.09730 1.14744 1.22089 1.22712 1.24726 1.25591 1.27425 1.29517 1.30604 1.31338 1.33415 1.34649 1.35682 1.35855 1.37382 1.37780 1.38945 1.40039 1.41100 1.42111 1.42700 1.45388 1.46805 1.49036 1.51067 1.56218 1.56701 1.58183 1.60364 1.61284 1.63197 1.64968 1.68016 1.72876 1.74826 1.76263 1.80581 1.84165 1.96718 1.98103 2.00337 2.01095 2.01560 2.02013 2.06279 2.07878 2.19580 2.20593 2.25872 2.27747 2.31134 2.34911 2.36519 2.39486 2.42005 2.59094 2.59543 2.62884 2.64336 2.67762 2.69106 2.72201 2.75084 2.83131 2.86909 3.07870 3.08626 3.10290 3.10958 3.13719 3.15906 3.16209 3.17545 3.23529 3.25346 3.29295 3.29753 3.31955 3.32689 3.44728 3.61515 3.65816 3.69150 3.69998 3.75900 3.76903 3.79014 3.80040 3.80409 3.83279 3.84032 3.87220 3.88298 3.88755 3.89720 3.90523 3.91740 3.95035 3.96646 4.07931 4.23593 4.25173 4.37258 4.63449 4.64821 4.97393 4.99343 4.99841 5.00227 5.08264 5.34407 5.36113 5.38990 5.39125 5.52174 5.61020 5.61799 5.64373 5.65114 5.75463 6.29281 6.31630 6.33866 6.36694 6.42453 6.43878 6.48323 6.59446 6.64241 14.53116 49.86038 49.86881 49.88331 49.90920 49.94787 66.81927 66.83500 66.84054 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 0.575904 -0.735695 0.430352 -0.655380 0.322873 0.325264 0.322242 -0.882690 0.589706 -0.728639 0.328528 0.419801 -0.655954 0.324953 0.320035 0.923435 -0.406343 -0.414009 -0.404385 0.00000 -1.6080 5.3345 4.4471 7.1288 -50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931 2.6448 0.2970 -2.9418 -2.5552 6.9221 -2.5931 -46.2865 30.1115 8.3468 -17.5468 -11.9620 44.1860 21.0249 -0.1043 10.9572 21.6670 -1293.4257 -502.3419 -315.8872 3.5869 47.0428 -56.4025 2.7689 30.2093 -7.1029 -285.1877 -233.6107 -133.3281 -33.2330 33.5682 18.7210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070584 RMSD=2.149e-09 Dipole=-0.9451819,1.2019745,2.3512059 Quadrupole=0.1794004,1.7359776,-1.915378,-3.7684274,4.3868667,-1.1653756 PG=C01 [X(B1F3H10O5)] 0 -0.7266035557 1.1693006899 -0.8857689651 0 1.6483333263 1.871013121 0.9327052982 0 2.3423834207 1.1870533876 1.0860534063 0 -2.9730009993 -0.1866108398 0.910466231 0 -2.1241030201 -0.6542173558 0.8422047386 0 1.1630853763 1.9423459455 1.7651370654 0 -3.626659984 -0.8043567687 0.5584953248 0 0.2056971697 0.7440446093 -0.8554243146 0 0.7594234016 1.2114795192 -0.1280768096 0 -2.1755507204 1.6896949704 -0.9076115904 0 -2.2321756044 2.5838986261 -0.5464852859 0 -2.6031702739 1.0997875715 -0.242296421 0 3.4400707121 -0.1994875651 0.9653676767 0 2.8801113863 -0.7078792444 0.3562033742 0 3.4596073817 -0.7199167736 1.7786371991 0 0.1906433662 -0.7520564525 -0.7612871297 0 -0.6074085535 -1.2419902392 -1.7910858017 0 1.5163394093 -1.206046169 -0.8839341738 0 -0.3257945125 -1.1565683059 0.4925880587 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; 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/ CONF18 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 41 557.5669626723 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) -0.0178353340 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072389 0.000000 3.647887 0.986419 0.000000 3.179821 5.058759 5.492822 0.000000 2.874738 4.540513 4.837276 0.971567 0.000000 3.346016 0.966176 1.556395 4.729707 4.289470 0.000000 3.793620 5.926482 6.314548 0.965797 1.536460 5.651727 0.000000 1.025158 2.559036 2.920791 3.753480 3.203912 3.036422 4.368487 0.000000 1.668578 1.533103 1.995112 4.118764 3.568893 2.069147 4.875726 1.026714 0.000000 1.539719 4.247556 4.963777 2.731640 2.925479 4.284146 3.236585 2.562678 3.074156 0.000000 2.093549 4.213616 5.054003 3.216715 3.524987 4.157281 3.826989 3.069809 3.317870 0.966032 0.000000 1.985042 4.477801 5.121585 1.766482 2.117116 4.350216 2.305334 2.896932 3.366386 0.986658 1.559729 0.000000 4.760406 2.738314 1.772563 6.413320 5.584083 3.226723 7.104231 3.829714 3.220608 6.213877 6.496716 6.298201 0.000000 4.251434 2.915530 2.100619 5.902360 5.028045 3.457885 6.510630 3.275457 2.900997 5.736315 6.147042 5.804502 0.971132 0.000000 5.309667 3.272496 2.316117 6.512802 5.662071 3.515941 7.191040 4.435019 3.828426 6.691574 6.979813 6.644755 0.965731 1.535994 0.000000 2.132710 3.446007 3.435520 3.622587 2.817589 3.819459 4.039352 1.499135 2.140079 3.403298 4.128533 3.391765 3.720947 2.912726 4.139852 0.000000 2.578397 4.711497 4.783247 3.742758 3.095167 5.091303 3.850706 2.341140 3.263946 3.440113 4.338931 3.444668 5.006689 4.130245 5.436552 1.391908 0.000000 3.266966 3.575737 3.207823 4.940982 4.066558 4.129738 5.356529 2.349777 2.643610 4.692114 5.341247 4.764339 2.851985 1.909446 3.331951 1.406634 2.309658 0.000000 2.733163 3.641035 3.600547 2.850113 1.899606 3.665981 3.320257 2.389969 2.677793 3.671971 4.324934 3.289018 3.914239 3.240024 4.021673 1.415112 2.302557 2.300156 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:-.985,.731,-1.0238;1.6007,2.108,-.0978;2.3501,1.5451,.2097;-2.8341,.2953,1.5261;-1.9801,-.1679,1.519;1.2496,2.5324,.696;-3.4968,-.405,1.5823;-.0357,.347,-.9749;.5968,1.0719,-.6164;-2.4478,1.2114,-1.0181;-2.5004,2.175,-1.0628;-2.7288,.9655,-.1049;3.4963,.2246,.5004;2.8787,-.4871,.2655;3.6752,.0986,1.441;.0542,-.9672,-.2591;-.8656,-1.8378,-.8367;1.3687,-1.4473,-.4008;-.2326,-.7942,1.1158; 1.3863142 0.7260001 0.6216732 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= 2.65D-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 -707.107058361486 -707.107058361 1 7.048356909799e+02 -2.793178952886e+03 8.236773219867e+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 7.9487 155.98 0.0599 0.000 41 42 0.64455 41 43 0.26439 -706.814950555 2 Singlet-A 7.9882 155.21 0.0697 0.000 40 42 0.64971 40 43 -0.23359 3 Singlet-A 8.1696 151.76 0.1096 0.000 38 42 0.13441 38 43 0.12802 39 42 0.65016 4 Singlet-A 8.2298 150.65 0.0112 0.000 38 42 0.65225 39 42 -0.13459 39 43 0.14916 5 Singlet-A 8.7491 141.71 0.0107 0.000 41 42 -0.27389 41 43 0.62849 6 Singlet-A 8.8048 140.81 0.0174 0.000 40 42 0.25230 40 43 0.63586 7 Singlet-A 8.9639 138.32 0.0052 0.000 37 42 -0.24000 38 42 -0.13808 39 42 0.13578 39 43 0.60369 8 Singlet-A 9.0409 137.14 0.0077 0.000 38 42 -0.10204 38 43 0.59087 39 42 -0.14374 41 44 -0.26042 9 Singlet-A 9.0915 136.37 0.0099 0.000 38 43 0.29549 39 43 0.11362 41 44 0.60428 10 Singlet-A 9.1540 135.44 0.0075 0.000 38 43 -0.10613 39 43 0.15698 40 44 0.61831 40 45 -0.21898 11 Singlet-A 9.1871 134.95 0.0136 0.000 37 42 0.61614 38 44 -0.13886 39 43 0.19751 40 44 -0.13402 41 44 -0.14707 12 Singlet-A 9.2586 133.91 0.0168 0.000 39 44 0.61659 39 45 -0.21460 41 45 0.13598 13 Singlet-A 9.2703 133.74 0.0011 0.000 39 44 -0.12519 41 45 0.67696 14 Singlet-A 9.2872 133.50 0.0015 0.000 36 42 -0.29606 40 44 0.23871 40 45 0.55480 15 Singlet-A 9.3253 132.95 0.0078 0.000 36 42 0.18552 37 42 0.17196 38 44 0.58320 39 45 0.17419 40 45 0.10791 16 Singlet-A 9.3336 132.84 0.0021 0.000 36 42 0.59045 38 44 -0.23285 40 45 0.25253 17 Singlet-A 9.4008 131.89 0.0104 0.000 38 44 -0.17145 38 45 -0.13276 39 44 0.23322 39 45 0.60331 18 Singlet-A 9.5036 130.46 0.0057 0.000 38 45 0.67314 39 45 0.17173 19 Singlet-A 9.6138 128.97 0.0265 0.000 35 42 0.65671 36 43 -0.11961 20 Singlet-A 9.7255 127.48 0.0057 0.000 34 42 0.65880 35 43 0.11406 PT1776.400S Fri Apr 21 23:09:38 2023 -24.65771 -24.65580 -24.65164 -19.16906 -19.13875 -19.13799 -19.13502 -19.13490 -6.87494 -1.21287 -1.16982 -1.16706 -1.06891 -1.03197 -1.02832 -1.01737 -1.01487 -0.59737 -0.58768 -0.55194 -0.54767 -0.54373 -0.53885 -0.53011 -0.51249 -0.50396 -0.44207 -0.43364 -0.43244 -0.41686 -0.41365 -0.40885 -0.40704 -0.39498 -0.39038 -0.37994 -0.37441 -0.34062 -0.33786 -0.33209 -0.33005 -0.00528 0.01786 0.02783 0.03410 0.07224 0.07969 0.08861 0.10413 0.12159 0.13167 0.13901 0.14395 0.15233 0.15438 0.16041 0.17028 0.17241 0.18013 0.18953 0.19533 0.19899 0.21009 0.21911 0.22562 0.22738 0.23933 0.25413 0.25606 0.26569 0.26950 0.27378 0.28056 0.28505 0.28799 0.29566 0.30894 0.31410 0.33199 0.33393 0.34262 0.35142 0.36288 0.37982 0.38930 0.41264 0.43635 0.44812 0.47147 0.49044 0.50140 0.50250 0.51818 0.52164 0.52439 0.54121 0.55437 0.56968 0.57831 0.58955 0.63880 0.64639 0.65898 0.69260 0.74894 0.91264 0.93273 0.94682 0.96354 0.97071 0.97571 0.99082 0.99523 1.01592 1.02052 1.02208 1.07200 1.07869 1.08793 1.09062 1.09730 1.14744 1.22089 1.22712 1.24726 1.25591 1.27425 1.29517 1.30604 1.31338 1.33415 1.34649 1.35682 1.35855 1.37382 1.37780 1.38945 1.40039 1.41100 1.42111 1.42700 1.45388 1.46805 1.49036 1.51067 1.56218 1.56701 1.58183 1.60364 1.61284 1.63197 1.64968 1.68016 1.72876 1.74826 1.76263 1.80581 1.84165 1.96718 1.98103 2.00337 2.01095 2.01560 2.02013 2.06279 2.07878 2.19580 2.20593 2.25872 2.27747 2.31134 2.34911 2.36519 2.39486 2.42005 2.59094 2.59543 2.62884 2.64336 2.67762 2.69106 2.72201 2.75084 2.83131 2.86909 3.07870 3.08626 3.10290 3.10958 3.13719 3.15906 3.16209 3.17545 3.23529 3.25346 3.29295 3.29753 3.31955 3.32689 3.44728 3.61515 3.65816 3.69150 3.69998 3.75900 3.76903 3.79014 3.80040 3.80409 3.83279 3.84032 3.87220 3.88298 3.88755 3.89720 3.90523 3.91740 3.95035 3.96646 4.07931 4.23593 4.25173 4.37258 4.63449 4.64821 4.97393 4.99343 4.99841 5.00227 5.08264 5.34407 5.36113 5.38990 5.39125 5.52174 5.61020 5.61799 5.64373 5.65114 5.75463 6.29281 6.31630 6.33866 6.36694 6.42453 6.43878 6.48323 6.59446 6.64241 14.53116 49.86038 49.86881 49.88331 49.90920 49.94787 66.81927 66.83500 66.84054 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 0.575904 -0.735695 0.430352 -0.655380 0.322873 0.325264 0.322242 -0.882690 0.589706 -0.728639 0.328528 0.419801 -0.655954 0.324953 0.320035 0.923435 -0.406343 -0.414009 -0.404385 -0.00000 -1.6080 5.3345 4.4471 7.1288 -50.8592 -53.2070 -56.4459 -2.5552 6.9221 -2.5931 2.6448 0.2970 -2.9418 -2.5552 6.9221 -2.5931 -46.2865 30.1115 8.3468 -17.5468 -11.9620 44.1860 21.0249 -0.1043 10.9572 21.6670 -1293.4257 -502.3419 -315.8872 3.5869 47.0428 -56.4025 2.7689 30.2093 -7.1029 -285.1877 -233.6107 -133.3281 -33.2330 33.5682 18.7210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070584 RMSD=2.149e-09 PG=C01 [X(B1F3H10O5)] 0 -0.7266035557 1.1693006899 -0.8857689651 0 1.6483333263 1.871013121 0.9327052982 0 2.3423834207 1.1870533876 1.0860534063 0 -2.9730009993 -0.1866108398 0.910466231 0 -2.1241030201 -0.6542173558 0.8422047386 0 1.1630853763 1.9423459455 1.7651370654 0 -3.626659984 -0.8043567687 0.5584953248 0 0.2056971697 0.7440446093 -0.8554243146 0 0.7594234016 1.2114795192 -0.1280768096 0 -2.1755507204 1.6896949704 -0.9076115904 0 -2.2321756044 2.5838986261 -0.5464852859 0 -2.6031702739 1.0997875715 -0.242296421 0 3.4400707121 -0.1994875651 0.9653676767 0 2.8801113863 -0.7078792444 0.3562033742 0 3.4596073817 -0.7199167736 1.7786371991 0 0.1906433662 -0.7520564525 -0.7612871297 0 -0.6074085535 -1.2419902392 -1.7910858017 0 1.5163394093 -1.206046169 -0.8839341738 0 -0.3257945125 -1.1565683059 0.4925880587 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:-.7266,1.1693,-.8858;1.6483,1.871,.9327;2.3424,1.1871,1.0861;-2.973,-.1866,.9105;-2.1241,-.6542,.8422;1.1631,1.9423,1.7651;-3.6267,-.8044,.5585;.2057,.744,-.8554;.7594,1.2115,-.1281;-2.1756,1.6897,-.9076;-2.2322,2.5839,-.5465;-2.6032,1.0998,-.2423;3.4401,-.1995,.9654;2.8801,-.7079,.3562;3.4596,-.7199,1.7786;.1906,-.7521,-.7613;-.6074,-1.242,-1.7911;1.5163,-1.206,-.8839;-.3258,-1.1566,.4926; 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/ CONF18 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 41 557.5669626723 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) -0.0178353340 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072389 0.000000 3.647887 0.986419 0.000000 3.179821 5.058759 5.492822 0.000000 2.874738 4.540513 4.837276 0.971567 0.000000 3.346016 0.966176 1.556395 4.729707 4.289470 0.000000 3.793620 5.926482 6.314548 0.965797 1.536460 5.651727 0.000000 1.025158 2.559036 2.920791 3.753480 3.203912 3.036422 4.368487 0.000000 1.668578 1.533103 1.995112 4.118764 3.568893 2.069147 4.875726 1.026714 0.000000 1.539719 4.247556 4.963777 2.731640 2.925479 4.284146 3.236585 2.562678 3.074156 0.000000 2.093549 4.213616 5.054003 3.216715 3.524987 4.157281 3.826989 3.069809 3.317870 0.966032 0.000000 1.985042 4.477801 5.121585 1.766482 2.117116 4.350216 2.305334 2.896932 3.366386 0.986658 1.559729 0.000000 4.760406 2.738314 1.772563 6.413320 5.584083 3.226723 7.104231 3.829714 3.220608 6.213877 6.496716 6.298201 0.000000 4.251434 2.915530 2.100619 5.902360 5.028045 3.457885 6.510630 3.275457 2.900997 5.736315 6.147042 5.804502 0.971132 0.000000 5.309667 3.272496 2.316117 6.512802 5.662071 3.515941 7.191040 4.435019 3.828426 6.691574 6.979813 6.644755 0.965731 1.535994 0.000000 2.132710 3.446007 3.435520 3.622587 2.817589 3.819459 4.039352 1.499135 2.140079 3.403298 4.128533 3.391765 3.720947 2.912726 4.139852 0.000000 2.578397 4.711497 4.783247 3.742758 3.095167 5.091303 3.850706 2.341140 3.263946 3.440113 4.338931 3.444668 5.006689 4.130245 5.436552 1.391908 0.000000 3.266966 3.575737 3.207823 4.940982 4.066558 4.129738 5.356529 2.349777 2.643610 4.692114 5.341247 4.764339 2.851985 1.909446 3.331951 1.406634 2.309658 0.000000 2.733163 3.641035 3.600547 2.850113 1.899606 3.665981 3.320257 2.389969 2.677793 3.671971 4.324934 3.289018 3.914239 3.240024 4.021673 1.415112 2.302557 2.300156 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:-.985,.731,-1.0238;1.6007,2.108,-.0978;2.3501,1.5451,.2097;-2.8341,.2953,1.5261;-1.9801,-.1679,1.519;1.2496,2.5324,.696;-3.4968,-.405,1.5823;-.0357,.347,-.9749;.5968,1.0719,-.6164;-2.4478,1.2114,-1.0181;-2.5004,2.175,-1.0628;-2.7288,.9655,-.1049;3.4963,.2246,.5004;2.8787,-.4871,.2655;3.6752,.0986,1.441;.0542,-.9672,-.2591;-.8656,-1.8378,-.8367;1.3687,-1.4473,-.4008;-.2326,-.7942,1.1158; 1.3863142 0.7260001 0.6216732 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= 5.17D-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 -707.110864719291 -707.143166913801 -0.032302194510 -707.143321120775 -0.000154206974 -707.143478121759 -0.000157000984 -707.143487167410 -0.000009045651 -707.143487937662 -0.000000770252 -707.143487968889 -0.000000031228 -707.143487977451 -0.000000008562 -707.143487977472 -0.000000000021 -707.143487977545 -0.000000000073 -707.143487978 10 7.047333531284e+02 -2.793388980573e+03 8.239532579097e+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. PT949.300S Fri Apr 21 23:11:37 2023 -24.65570 -24.65371 -24.64953 -19.16681 -19.13835 -19.13759 -19.13473 -19.13457 -6.86431 -1.20885 -1.16658 -1.16373 -1.06653 -1.03077 -1.02698 -1.01611 -1.01351 -0.59381 -0.58537 -0.55012 -0.54615 -0.54178 -0.53727 -0.52783 -0.50956 -0.50108 -0.44125 -0.43252 -0.43115 -0.41639 -0.41299 -0.40837 -0.40649 -0.39442 -0.38994 -0.37915 -0.37381 -0.34050 -0.33778 -0.33228 -0.33023 -0.00578 0.01710 0.02724 0.03301 0.07022 0.07787 0.08604 0.10063 0.11818 0.12970 0.13685 0.14004 0.14883 0.15220 0.15784 0.16748 0.16997 0.17722 0.18537 0.18858 0.19348 0.20755 0.21027 0.22053 0.22287 0.23456 0.24676 0.24934 0.25554 0.25680 0.26420 0.26819 0.27662 0.28265 0.28710 0.29798 0.29884 0.31728 0.32208 0.33558 0.34177 0.34938 0.36432 0.38065 0.39618 0.40817 0.42171 0.42819 0.44628 0.45804 0.46205 0.48633 0.49270 0.49549 0.50989 0.52001 0.52714 0.53231 0.54381 0.54863 0.56254 0.57311 0.59504 0.61237 0.61872 0.63277 0.66155 0.67370 0.68317 0.69367 0.69504 0.70727 0.71165 0.72539 0.75968 0.78005 0.79019 0.80657 0.81634 0.81889 0.82903 0.84559 0.85178 0.86822 0.87539 0.90047 0.91908 0.92391 0.93919 0.95987 0.96487 0.96947 0.98404 0.99219 1.00659 1.02247 1.03445 1.03978 1.04861 1.05791 1.07677 1.09030 1.09429 1.10725 1.11530 1.12490 1.13566 1.15991 1.17574 1.18074 1.18298 1.19643 1.21907 1.22585 1.23029 1.23765 1.24214 1.27873 1.28643 1.29048 1.30285 1.30913 1.31310 1.31933 1.33648 1.34310 1.34603 1.38144 1.38691 1.39079 1.40583 1.42255 1.43533 1.44364 1.46778 1.47675 1.48393 1.51200 1.51986 1.55209 1.55954 1.57590 1.58413 1.59562 1.60141 1.61891 1.63208 1.63691 1.65380 1.65908 1.66960 1.69972 1.71139 1.73384 1.76344 1.77981 1.78762 1.81059 1.81650 1.85827 1.87544 1.90921 1.99350 2.02700 2.03599 2.07594 2.11555 2.16422 2.17529 2.18612 2.24212 2.26885 2.29490 2.30784 2.34258 2.41556 2.51705 2.56188 2.61180 2.65170 2.69369 2.71407 2.72246 2.77387 2.77851 2.78775 2.79480 2.82405 2.82875 2.83981 2.85171 2.97329 3.05958 3.10852 3.12011 3.14680 3.16709 3.17229 3.22643 3.25438 3.29870 3.30794 3.32053 3.33487 3.35221 3.36124 3.36588 3.38781 3.43145 3.44521 3.45493 3.47208 3.48804 3.50593 3.52090 3.53555 3.54035 3.60483 3.65481 3.66948 3.70789 3.71933 3.76901 3.81007 3.81674 4.01087 4.02783 4.03358 4.04968 4.07978 4.12784 4.13912 4.14279 4.19089 4.19856 4.22883 4.27622 4.28056 4.33369 4.35729 4.43825 4.61107 4.61843 4.62299 4.63212 4.63733 4.66102 4.67000 4.69628 4.70523 4.71860 4.72387 4.75135 4.75336 4.77591 4.81181 4.81761 4.83814 4.84762 4.86504 4.88966 4.92232 4.94222 4.96268 4.98778 5.01344 5.03328 5.03985 5.05589 5.07582 5.08935 5.10319 5.13078 5.15168 5.16374 5.18638 5.19110 5.22515 5.25383 5.27290 5.29096 5.30194 5.31225 5.32646 5.34475 5.35119 5.38319 5.40660 5.42971 5.43029 5.45425 5.48869 5.50156 5.54780 5.56670 5.59298 5.60024 5.60531 5.62370 5.65900 5.69439 5.71605 5.72171 5.75141 5.75537 5.79328 5.80917 5.81897 5.89877 5.92141 6.07526 6.40661 6.44527 6.47196 6.48616 6.54666 6.56311 6.63969 6.64345 6.64502 6.65309 6.66875 6.70358 6.72562 6.75210 6.75596 6.78526 6.86274 6.89960 6.91348 6.93584 6.94775 6.95157 6.98792 7.00131 7.00451 7.03460 7.05319 7.07866 7.08345 7.13402 7.16496 7.21998 7.34464 7.35937 7.40110 7.43225 7.45233 7.64193 8.03919 8.04647 14.35667 14.35844 14.37978 14.38257 14.39621 14.40820 14.41605 14.41875 14.43868 14.44320 14.45088 14.46390 14.47134 14.48128 14.57895 14.66668 14.66931 14.67932 14.68489 14.77799 14.94477 15.04337 15.04444 15.07544 15.07626 15.99985 19.32653 19.34446 19.34659 19.36375 19.37559 19.37889 19.39506 19.40198 19.43840 19.45291 19.50304 19.55603 19.58540 19.61132 19.62288 49.99636 50.00233 50.01607 50.02976 50.10302 66.98119 67.05998 67.07122 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 0.646187 -0.785892 0.486109 -0.703944 0.388064 0.290241 0.294297 -1.156256 0.689838 -0.786514 0.294228 0.487896 -0.706048 0.395236 0.291090 1.287060 -0.482579 -0.480331 -0.448682 -0.00000 -1.5412 5.4095 4.2129 7.0276 -49.9892 -52.8677 -55.9466 -2.4367 6.6195 -2.5677 2.9454 0.0668 -3.0121 -2.4367 6.6195 -2.5677 -44.1206 30.1875 7.8128 -17.0172 -10.3517 42.7339 20.1049 0.3672 10.4481 20.8040 -1275.3435 -499.7263 -314.2749 6.3454 43.7505 -55.1021 1.9782 30.2559 -6.6184 -284.2823 -231.4365 -132.5515 -32.0869 31.7424 17.3766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF18water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.143488 RMSD=2.884e-09 Dipole=-0.9041043,1.2658635,2.285754 Quadrupole=0.4675347,1.5519294,-2.0194642,-3.6164822,4.2737997,-1.1645311 PG=C01 [X(B1F3H10O5)] 0 -0.7266035557 1.1693006899 -0.8857689651 0 1.6483333263 1.871013121 0.9327052982 0 2.3423834207 1.1870533876 1.0860534063 0 -2.9730009993 -0.1866108398 0.910466231 0 -2.1241030201 -0.6542173558 0.8422047386 0 1.1630853763 1.9423459455 1.7651370654 0 -3.626659984 -0.8043567687 0.5584953248 0 0.2056971697 0.7440446093 -0.8554243146 0 0.7594234016 1.2114795192 -0.1280768096 0 -2.1755507204 1.6896949704 -0.9076115904 0 -2.2321756044 2.5838986261 -0.5464852859 0 -2.6031702739 1.0997875715 -0.242296421 0 3.4400707121 -0.1994875651 0.9653676767 0 2.8801113863 -0.7078792444 0.3562033742 0 3.4596073817 -0.7199167736 1.7786371991 0 0.1906433662 -0.7520564525 -0.7612871297 0 -0.6074085535 -1.2419902392 -1.7910858017 0 1.5163394093 -1.206046169 -0.8839341738 0 -0.3257945125 -1.1565683059 0.4925880587