Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF11 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3982,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2673;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141450/Gau-4460.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141450/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 9 17 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4169 1.4051 1.4036 1.453 0.963 1.8671 1.8539 0.9626 1.8111 0.9791 0.9721 0.9844 0.964 1.7859 1.7641 0.9623 0.982 1.7719 0.9751 0.9822 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 15 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 17 9 17 17 14 19 19 13 15 15 11 17 17 15 19 19 21 107.2616 108.7463 111.7661 109.4627 111.8273 107.7302 112.2331 110.0901 118.948 101.9374 104.9294 107.2245 103.1773 95.1523 94.8853 98.8742 95.0425 103.9642 97.3498 103.7084 94.6137 98.7298 103.8882 97.1143 103.4514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 10 12 5 10 12 5 10 12 5 10 8 9 11 15 17 19 8 9 11 15 17 19 16 20 16 18 16 18 16 20 16 18 16 18 1 13 1 1 7 1 1 13 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.4725 171.5946 173.573 172.6496 173.8019 184.8886 187.4628 175.0167 175.7283 177.5201 184.8002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 17 14 14 19 19 11 11 14 14 13 13 15 15 8 8 13 13 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 9 17 6 9 17 6 9 17 8 11 8 11 8 11 21 21 21 8 17 8 17 7 15 7 15 11 17 11 17 7 19 7 19 63.2717 176.0671 -59.6954 -57.0008 55.7945 -179.9679 -177.3242 -64.5288 59.7087 -58.1655 39.4028 176.1599 -86.2718 66.9999 164.5682 -29.8787 88.4685 -160.7282 110.059 6.0561 15.0187 -88.9842 89.8634 -9.7288 -13.5661 -113.1583 -117.906 -22.7123 -13.4798 81.7139 -90.9109 13.8536 8.3033 113.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 653.8690017352 21 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 74 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00243 0.00304 0.00452 0.00455 0.00566 0.00768 0.00935 0.01026 0.01249 0.01385 0.01515 0.02030 0.02470 0.02725 0.02844 0.03224 0.04144 0.04760 0.04822 0.05294 0.05800 0.06488 0.06527 0.06844 0.07008 0.07344 0.07818 0.08131 0.09088 0.09443 0.09997 0.10030 0.10936 0.11982 0.13085 0.15390 0.21732 0.25616 0.26396 0.38017 0.41751 0.44324 0.46422 0.46991 0.48679 0.51176 0.52003 0.52648 0.53951 0.54759 0.55431 0.56676 0.59112 0.65981 0.85194 4.60640 -9.04684770e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.70952 2.67347 2.69688 2.73278 1.82246 3.40194 3.50195 1.83531 3.55857 1.85044 1.85520 1.85698 1.83432 3.53602 3.44879 1.85223 1.85190 3.51027 1.85016 1.85180 1.82368 1.88006 1.87598 1.95470 1.90264 1.95715 1.89114 1.95489 2.00622 2.10337 2.02141 1.85463 1.47880 1.79378 1.60741 1.62542 1.56785 1.60190 1.81830 1.74159 1.79813 1.61453 1.67709 1.79304 1.73208 1.82819 2.87852 3.03500 2.92904 3.00105 3.01894 2.89659 3.14972 3.11386 3.06469 3.06452 3.18159 3.21012 1.47773 -2.45067 -0.72265 -0.63840 1.71638 -2.83879 -2.73919 -0.38441 1.34361 -1.52384 0.22192 2.49082 -2.04659 0.48233 2.22810 -0.44498 1.91257 -2.54572 1.99060 0.19370 0.37066 -1.42624 1.47955 -0.20637 -0.31431 -2.00024 -2.13412 -0.51150 -0.31385 1.30877 -1.43775 0.36750 0.11762 1.92287 -0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00052 -0.00018 -0.00000 -0.00009 0.00001 0.00001 -0.00001 0.00002 0.00044 0.00005 0.00000 0.00003 -0.00015 -0.00002 -0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00010 0.00007 -0.00008 -0.00063 0.00076 -0.00031 -0.00005 0.00005 0.00012 -0.00024 -0.00008 -0.00006 0.00006 0.00005 0.00011 0.00016 0.00003 -0.00011 0.00009 0.00003 0.00028 -0.00015 0.00012 0.00014 -0.00020 -0.00013 0.00007 -0.00026 -0.00004 -0.00005 -0.00021 0.00082 0.00005 -0.00035 0.00079 0.00002 -0.00038 0.00080 0.00003 -0.00037 0.00032 0.00042 -0.00049 -0.00040 0.00024 0.00033 -0.00081 -0.00137 -0.00062 0.00006 -0.00000 -0.00004 -0.00011 0.00019 0.00005 0.00024 0.00009 -0.00012 0.00001 -0.00016 -0.00003 0.00010 0.00014 -0.00015 -0.00011 0.00001 -0.00001 -0.00003 -0.00008 -0.00001 0.00014 0.00014 -0.00001 -0.00007 -0.00003 -0.00001 -0.00003 -0.00003 0.00034 0.00032 0.00003 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00000 0.00009 -0.00010 0.00001 0.00005 0.00004 0.00004 -0.00011 -0.00002 -0.00019 0.00004 -0.00008 0.00001 0.00003 0.00012 0.00004 -0.00019 -0.00002 0.00007 0.00003 -0.00024 0.00015 -0.00001 -0.00007 -0.00003 -0.00003 -0.00002 0.00033 0.00008 0.00001 0.00030 0.00011 0.00022 0.00035 0.00016 0.00027 0.00031 0.00012 0.00023 0.00007 0.00000 -0.00000 -0.00007 0.00010 0.00003 0.00042 0.00026 0.00030 0.00002 0.00002 0.00013 0.00013 0.00005 -0.00005 0.00001 -0.00010 -0.00026 -0.00023 -0.00021 -0.00018 0.00021 0.00026 0.00020 0.00025 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00038 -0.00004 -0.00001 -0.00016 -0.00001 -0.00001 -0.00005 -0.00001 0.00077 0.00037 0.00003 0.00001 -0.00022 -0.00006 -0.00009 -0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00008 0.00007 0.00001 -0.00073 0.00078 -0.00027 -0.00001 0.00009 0.00000 -0.00025 -0.00028 -0.00002 -0.00001 0.00006 0.00013 0.00028 0.00007 -0.00030 0.00007 0.00010 0.00032 -0.00039 0.00027 0.00014 -0.00026 -0.00016 0.00004 -0.00028 0.00030 0.00003 -0.00020 0.00111 0.00017 -0.00012 0.00113 0.00019 -0.00010 0.00110 0.00016 -0.00013 0.00039 0.00042 -0.00049 -0.00047 0.00034 0.00036 -0.00039 -0.00111 -0.00032 0.00008 0.00001 0.00009 0.00002 0.00024 -0.00001 0.00025 -0.00000 -0.00038 -0.00022 -0.00037 -0.00021 0.00031 0.00040 0.00005 0.00014 2.70952 2.67348 2.69686 2.73274 1.82245 3.40156 3.50192 1.83529 3.55842 1.85042 1.85519 1.85693 1.83431 3.53679 3.44916 1.85226 1.85191 3.51005 1.85010 1.85171 1.82364 1.88006 1.87599 1.95468 1.90267 1.95716 1.89112 1.95497 2.00630 2.10338 2.02068 1.85541 1.47854 1.79377 1.60749 1.62542 1.56759 1.60162 1.81828 1.74158 1.79819 1.61467 1.67737 1.79310 1.73178 1.82826 2.87862 3.03532 2.92865 3.00132 3.01907 2.89632 3.14955 3.11390 3.06440 3.06482 3.18163 3.20992 1.47884 -2.45051 -0.72278 -0.63727 1.71656 -2.83889 -2.73809 -0.38425 1.34348 -1.52345 0.22234 2.49033 -2.04706 0.48267 2.22846 -0.44536 1.91146 -2.54605 1.99068 0.19372 0.37075 -1.42622 1.47980 -0.20638 -0.31406 -2.00024 -2.13450 -0.51172 -0.31422 1.30856 -1.43743 0.36790 0.11767 1.92301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.001223 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.523838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 9 17 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4338 1.4147 1.4271 1.4461 0.9644 1.8002 1.8532 0.9712 1.8831 0.9792 0.9817 0.9827 0.9707 1.8712 1.825 0.9802 0.98 1.8576 0.9791 0.9799 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 15 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 17 9 17 17 14 19 19 13 15 15 11 17 17 15 19 19 21 107.7197 107.4857 111.9963 109.0133 112.1366 108.3541 112.0071 114.9482 120.5141 115.818 106.2626 84.7292 102.7759 92.0978 93.1295 89.8309 91.7819 104.1809 99.786 103.0252 92.5059 96.0901 102.7335 99.2411 104.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 5 10 12 5 10 12 5 10 12 5 8 9 11 15 17 19 8 9 11 15 17 16 20 16 18 16 18 16 20 16 18 16 1 13 1 1 7 1 1 13 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8928 167.8215 171.9477 172.9724 165.9623 180.4656 178.4111 175.5936 175.5841 182.2919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 17 14 14 19 19 11 11 14 14 13 13 15 15 8 8 13 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 6 9 17 6 9 17 6 9 17 8 11 8 11 8 11 21 21 21 8 17 8 17 7 15 7 15 11 17 11 17 7 19 7 84.6678 -140.4133 -41.405 -36.5777 98.3413 -162.6505 -156.944 -22.0251 76.9832 -87.3098 12.7153 142.7137 -117.2612 27.6356 127.6608 -25.4952 109.5823 -145.8592 114.0532 11.0985 21.2371 -81.7177 84.7721 -11.8243 -18.0087 -114.605 -122.2762 -29.3065 -17.9825 74.9872 -82.3768 21.056 6.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205851218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3983,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2672;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; 0.000000 1.416907 0.000000 1.405104 2.272331 0.000000 1.403619 2.292615 2.293192 0.000000 1.452999 2.376065 2.367215 2.307277 0.000000 2.024240 2.638138 2.589255 3.162655 0.963033 0.000000 3.358170 3.108938 4.463438 2.527439 4.112151 4.883163 0.000000 3.837761 4.134802 5.177923 3.591757 3.169451 3.790310 3.551585 0.000000 2.731512 4.034056 3.008685 3.034032 1.867131 2.271005 5.258826 3.986205 0.000000 3.846470 3.038660 5.133252 4.078989 3.857713 4.141993 3.098207 2.995755 5.556706 0.000000 3.652700 3.186526 5.004715 3.871592 3.336949 3.656944 3.293354 2.124309 4.906656 0.984420 0.000000 4.438079 4.834738 5.702336 3.597803 4.213608 5.049215 3.032788 1.811137 4.696414 3.930363 3.367330 0.000000 4.024886 4.672414 5.165144 3.056787 3.844531 4.747566 3.098632 2.178062 4.043379 4.398198 3.821678 0.962295 0.000000 3.162409 2.167300 4.348008 3.609844 3.367047 3.582714 3.027320 3.381588 5.171310 0.964043 1.526811 4.326150 4.607647 0.000000 4.159275 4.326879 5.449435 3.289465 4.211155 5.045375 2.141025 2.134746 4.991261 3.367035 3.025196 0.981980 1.531783 3.740826 0.000000 3.703600 3.894217 5.011847 3.824284 2.823202 3.227324 4.021788 0.979109 3.859613 2.739407 1.764118 2.781479 3.067203 3.049525 2.984239 0.000000 2.855846 3.237112 4.100985 3.153937 1.853921 2.298780 3.906303 1.536898 2.995534 2.943273 2.083205 3.102140 3.106573 2.937198 3.245464 0.975132 0.000000 4.030628 3.680492 5.249284 3.301799 4.552148 5.288253 0.962587 3.303073 5.754935 2.762275 2.977217 2.748258 3.109598 2.989161 1.771912 3.824023 3.944716 0.000000 3.806850 3.248817 5.099286 3.416559 4.187932 4.800944 1.531400 2.982393 5.613401 1.785935 2.115281 2.996111 3.442178 2.100521 2.129672 3.283850 3.446987 0.982211 0.000000 3.558760 4.917546 3.603407 3.695582 2.833859 3.177036 5.984486 4.716433 0.972058 6.495268 5.825755 5.245183 4.499161 6.127211 5.630719 4.672095 3.871431 6.506375 6.451451 0.000000 3.500039 4.888500 3.194080 3.651966 3.125298 3.440923 6.104192 5.368049 1.517504 6.862637 6.297154 5.777122 4.979077 6.387272 6.050089 5.339704 4.476198 6.740637 6.736321 0.960914 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1577,-.9023,-.1401;.3041,-1.9612,.2569;2.4142,-1.4637,-.4238;.6354,-.3133,-1.3021;1.2449,.1302,.8785;1.6361,-.1963,1.6957;-1.8093,-.808,-1.7101;-1.4863,1.7331,.75;2.47,1.4405,.3604;-2.3967,-1.0632,1.3212;-2.0163,-.1763,1.5155;-1.9894,2.1214,-.946;-1.1175,2.1905,-1.3473;-1.616,-1.6158,1.201;-2.2778,1.2079,-1.1617;-1.1815,1.375,1.6088;-.303,1.0037,1.4057;-2.6598,-.5095,-1.3722;-2.6359,-.7568,-.4219;3.1644,2.0321,.0247;3.7297,1.4462,-.4858; 0.9873716 0.6030144 0.5094141 -24.63151 -24.63085 -24.62936 -19.12130 -19.12006 -19.11779 -19.11410 -19.11099 -19.11003 -6.83865 -1.18908 -1.14445 -1.14159 -1.02329 -1.00896 -1.00847 -1.00522 -0.99535 -0.98823 -0.56392 -0.53136 -0.52687 -0.52446 -0.52190 -0.52058 -0.51526 -0.49153 -0.48656 -0.42863 -0.41440 -0.40940 -0.40635 -0.40273 -0.40022 -0.39796 -0.39420 -0.37524 -0.37444 -0.35833 -0.34644 -0.32179 -0.32007 -0.31742 -0.31613 -0.31254 -0.30753 -0.00384 0.02252 0.02846 0.03257 0.07533 0.08388 0.08879 0.10008 0.10715 0.12668 0.13690 0.14200 0.14651 0.15150 0.15513 0.16305 0.16999 0.17117 0.17754 0.18716 0.20123 0.20418 0.21107 0.21682 0.22211 0.23790 0.24400 0.25006 0.25581 0.25946 0.26411 0.26948 0.27172 0.27935 0.28414 0.28729 0.29249 0.29648 0.30543 0.31544 0.32215 0.33135 0.34301 0.35761 0.37076 0.39212 0.41533 0.42281 0.44790 0.45515 0.47100 0.48312 0.50248 0.51260 0.52418 0.53228 0.53857 0.54472 0.54943 0.56653 0.57565 0.58183 0.59001 0.62491 0.63470 0.65086 0.66242 0.68163 0.69569 0.74821 0.95604 0.96024 0.97461 0.97734 0.97864 0.98943 0.99348 1.01173 1.01629 1.02225 1.02949 1.04523 1.05988 1.07573 1.07722 1.08917 1.11415 1.14114 1.14844 1.19002 1.21344 1.23663 1.26803 1.28477 1.30255 1.31967 1.32934 1.34409 1.34518 1.35254 1.35905 1.36204 1.37892 1.38264 1.39946 1.41006 1.41916 1.43207 1.44504 1.46359 1.47295 1.47705 1.48809 1.49652 1.51631 1.52910 1.53583 1.54864 1.57826 1.61309 1.62237 1.63479 1.67357 1.68355 1.70937 1.74264 1.75414 1.77395 1.80464 1.81351 1.98327 2.00196 2.04157 2.05057 2.07463 2.09588 2.11525 2.14374 2.22706 2.26551 2.31825 2.32811 2.36961 2.39822 2.42691 2.43747 2.48007 2.50437 2.64441 2.67588 2.69074 2.69775 2.73289 2.74070 2.75070 2.76481 2.79329 2.79856 3.07237 3.07910 3.10652 3.12008 3.12702 3.13731 3.13820 3.14782 3.15468 3.16078 3.17148 3.22705 3.23851 3.32165 3.34266 3.34831 3.36345 3.36882 3.52682 3.68787 3.70044 3.72034 3.74473 3.78080 3.79322 3.80823 3.81683 3.82040 3.84684 3.85290 3.87787 3.89242 3.91351 3.91848 3.92361 3.93287 3.96006 3.98520 3.99512 4.11965 4.24617 4.27139 4.38017 4.65811 4.67130 4.95350 5.02444 5.02788 5.04919 5.08453 5.17211 5.31124 5.36021 5.37423 5.41512 5.43892 5.47067 5.57146 5.67157 5.69067 5.69763 5.70418 5.76822 6.31777 6.32612 6.34968 6.39716 6.41582 6.45321 6.46387 6.59483 6.60054 14.57936 49.89875 49.90462 49.91945 49.93119 49.97002 49.97577 66.83723 66.85036 66.85537 1-A. 2.3502 -1.7135 0.0392 2.9088 -99.1281 -89.2095 -69.8761 -1.2517 4.1035 -5.1221 -13.0569 -3.1383 16.1951 -1.2517 4.1035 -5.1221 57.4948 -40.9030 -10.4295 -16.0772 -21.9512 1.1322 33.5116 -9.7727 -9.2634 -13.4348 -1788.9617 -924.5271 -474.5888 -85.4313 -75.4158 -25.8152 -7.7134 35.6782 -22.9418 -583.9311 -398.2546 -227.3934 -10.0201 -7.3963 -2.5766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; 0.000000 1.433818 0.000000 1.414741 2.300458 0.000000 1.427127 2.306986 2.313811 0.000000 1.446126 2.387539 2.373735 2.329745 0.000000 2.016573 2.800507 2.472508 3.155405 0.964405 0.000000 2.941538 3.157686 4.119031 1.890381 3.437103 4.384743 0.000000 3.997011 4.224327 5.321788 4.020022 3.131993 3.741140 3.429564 0.000000 2.743772 3.911211 3.535792 2.729111 1.800228 2.383933 3.474117 2.959129 0.000000 3.711163 2.868081 5.005661 3.853638 3.853957 4.462665 3.057179 3.092686 4.777380 0.000000 3.613367 3.050913 4.964771 3.855656 3.384438 3.960078 3.177353 2.212926 4.184222 0.982670 0.000000 4.606679 5.118755 5.868623 4.035693 3.995995 4.791905 3.060255 1.883115 3.060731 4.134568 3.542480 0.000000 4.157365 4.917646 5.298031 3.620319 3.449438 4.214801 3.100258 2.120362 2.208248 4.503648 3.881282 0.980156 0.000000 2.951632 1.936773 4.155417 3.264248 3.333885 3.902780 2.906885 3.449829 4.508880 0.970683 1.526348 4.482682 4.661212 0.000000 4.200821 4.581514 5.501163 3.471668 3.891638 4.781740 2.185529 2.149711 3.237592 3.551256 3.159178 0.979983 1.546514 3.872158 0.000000 3.749555 3.795837 5.032325 4.104595 2.826914 3.267788 3.790212 0.979208 3.172761 2.791412 1.825021 2.840053 2.950988 3.055443 2.981138 0.000000 2.871740 3.111697 4.097239 3.384503 1.853153 2.316295 3.493170 1.532825 2.462127 2.934660 2.108438 3.067035 2.893899 2.880554 3.119126 0.979060 0.000000 3.757395 3.763296 5.012168 2.841579 4.091210 5.030182 0.971202 3.301984 4.061172 2.830358 2.989089 2.829587 3.173624 2.983993 1.857555 3.761295 3.716118 0.000000 3.647805 3.339146 4.977425 3.078176 3.939289 4.809074 1.524153 3.019171 4.255588 1.871182 2.145129 3.107716 3.523492 2.154499 2.235041 3.277849 3.323027 0.979930 0.000000 3.639385 4.805537 4.391143 3.352712 2.778172 3.330398 3.811474 3.208795 0.981728 5.397603 4.776024 2.810594 1.839546 5.244542 3.170990 3.652938 3.136765 4.298137 4.642726 0.000000 3.731435 5.000931 4.308572 3.186024 3.197428 3.791671 3.775731 3.971147 1.541902 5.838286 5.340974 3.286377 2.341808 5.609629 3.475307 4.445455 3.875248 4.365925 4.866890 0.965050 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6871,.0962,-.0397;1.7627,-1.3171,.1898;3.0101,.5887,-.1327;1.0288,.2929,-1.2906;.9251,.7718,.9871;1.4656,.9849,1.7569;-.5737,-.5713,-1.7992;-2.1097,.0297,1.2077;-.1477,2.0898,.3932;-.7663,-2.6472,.4369;-1.1072,-1.9343,1.021;-2.85,.8425,-.3211;-2.1953,1.5684,-.2488;.1681,-2.4076,.3287;-2.4208,.1902,-.9133;-1.5068,-.3683,1.8688;-.6396,.0257,1.642;-1.4062,-1.0707,-1.825;-1.2872,-1.7263,-1.1064;-.8133,2.7382,.0762;-.4636,3.0582,-.7644; 0.9688870 0.7111920 0.5750500 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 9.24635610e-01 -6.74126006e-01 1.54163660e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000008595 0.008253622 0.000711563 0.004716211 0.000632271 -0.008916402 -0.009139703 -0.005773596 0.001388756 0.006635142 -0.003107430 0.005510872 0.000628343 0.003225222 0.002599613 -0.000989094 -0.000406779 -0.001629998 -0.003124892 -0.002782418 0.000959089 0.001224953 -0.000414574 0.001393460 0.003362980 -0.000374641 -0.005753068 0.002617947 0.000706469 -0.001377271 -0.000170896 0.001422268 0.000959498 0.001703200 0.002582601 0.000919539 -0.002084368 -0.001136202 0.002789436 -0.003886233 -0.003030596 -0.000915341 0.000830484 -0.001410848 -0.001591931 0.000947831 0.003619839 -0.000879352 -0.003670173 -0.002941164 0.000021733 0.003379869 0.000067564 0.000322764 -0.000129311 0.001203951 -0.001549909 -0.000660258 0.003043751 0.004426031 -0.002200625 -0.003379310 0.000610920 0.009139703 0.003152683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148610664303 -783.148611116227 -0.000000451924 -783.148611118319 -0.000000002092 -783.148611120644 -0.000000002325 -783.148611120803 -0.000000000159 -783.148611121 5 7.806521796569e+02 -3.215422174752e+03 9.799891397604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT51382.400S Wed Jun 28 10:28:31 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.948934 -0.486869 -0.460229 -0.456372 -0.808739 0.309137 0.312676 0.411014 0.388345 -0.720559 0.397214 -0.714263 0.305844 0.309935 0.404138 -0.827866 0.406976 -0.720831 0.402901 -0.706800 0.305415 -1.00000 -24.64075 -24.63695 -24.63498 -19.12161 -19.11810 -19.11596 -19.11499 -19.11154 -19.10850 -6.85007 -1.19150 -1.14947 -1.14561 -1.01794 -1.01202 -1.00471 -0.99869 -0.99792 -0.98556 -0.57147 -0.53569 -0.52645 -0.52338 -0.51903 -0.51739 -0.51230 -0.49365 -0.48846 -0.43402 -0.42092 -0.41310 -0.40731 -0.40395 -0.39991 -0.39622 -0.39330 -0.37968 -0.37641 -0.36367 -0.35118 -0.32122 -0.31802 -0.31610 -0.31581 -0.31206 -0.30807 -0.00152 0.02878 0.03011 0.03381 0.07877 0.08441 0.09143 0.09963 0.11725 0.13256 0.13643 0.14240 0.15156 0.15240 0.16107 0.16389 0.17703 0.18413 0.19245 0.19975 0.20561 0.21191 0.21844 0.22930 0.23367 0.24363 0.25035 0.25275 0.25886 0.25971 0.27014 0.27334 0.27570 0.27770 0.28313 0.28521 0.29219 0.30439 0.30905 0.31455 0.31952 0.33751 0.34389 0.36357 0.38999 0.39951 0.40906 0.43576 0.44911 0.47017 0.47400 0.49247 0.50984 0.51226 0.52124 0.52996 0.53444 0.55118 0.55788 0.57001 0.58173 0.58899 0.59669 0.62786 0.63746 0.65471 0.66935 0.67377 0.69664 0.76667 0.94153 0.95848 0.96596 0.97623 0.99506 0.99870 1.02178 1.02580 1.03549 1.05254 1.06110 1.06277 1.06938 1.08327 1.09973 1.10596 1.12129 1.13313 1.15275 1.18787 1.22654 1.25901 1.27006 1.28698 1.30008 1.31198 1.33263 1.35570 1.35786 1.36043 1.36544 1.37044 1.38591 1.39211 1.40077 1.41615 1.42737 1.43120 1.43583 1.45073 1.45438 1.46088 1.48184 1.49642 1.50140 1.51361 1.52570 1.54849 1.57116 1.58786 1.61721 1.64652 1.67337 1.69450 1.71094 1.75394 1.77000 1.79195 1.79753 1.82714 1.98014 2.03451 2.04368 2.06384 2.11681 2.16116 2.20961 2.23011 2.25369 2.29019 2.30456 2.31763 2.36887 2.37941 2.39076 2.44230 2.48364 2.60432 2.63784 2.68668 2.69419 2.70662 2.72685 2.73062 2.74827 2.76199 2.78902 2.82403 3.07281 3.09440 3.09789 3.11843 3.12290 3.13390 3.14917 3.14982 3.15155 3.16384 3.18798 3.20655 3.22562 3.31527 3.33605 3.35655 3.38725 3.39343 3.52694 3.66505 3.70949 3.73445 3.75945 3.79118 3.80715 3.81127 3.81887 3.83722 3.84389 3.85206 3.87534 3.89789 3.91157 3.92367 3.93803 3.94367 3.95589 3.96046 3.97956 4.10003 4.21888 4.23773 4.35584 4.65141 4.66019 5.02377 5.02926 5.04396 5.05939 5.08250 5.09864 5.31935 5.36657 5.38348 5.42677 5.45750 5.48670 5.57511 5.67778 5.68809 5.70271 5.74785 5.77141 6.31053 6.32637 6.34214 6.38717 6.42717 6.45037 6.47358 6.61272 6.64082 14.54585 49.90174 49.90639 49.91879 49.93319 49.95113 49.97367 66.83084 66.85103 66.85486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.054774 -0.495198 -0.445592 -0.513693 -0.860043 0.339599 0.318771 0.369869 0.409724 -0.731643 0.389767 -0.811531 0.407129 0.323648 0.401783 -0.785785 0.395886 -0.725650 0.374627 -0.724938 0.308495 -1.00000 1.26910859e+00 1.44900843e+00 3.62723382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2258 3.6830 0.9220 4.9820 -100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152 -15.9278 4.3717 11.5562 1.4346 5.5164 -2.0152 27.4492 34.8300 3.5222 28.2901 -13.3792 12.6689 34.4229 20.4543 -19.9135 8.6011 -1533.4058 -1014.2860 -523.6755 39.8283 -6.8763 -11.4447 -38.4877 25.0367 -10.5265 -384.4589 -305.3155 -218.5292 8.9849 10.8512 -15.6537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1486111 9.972E-9 2.082E-5 -2.3617113,1.2071166,1.1545947,-8.0519592,-3.5558792,-7.1307628 C01 [X(B1F3H11O6)] -1.8740676 -0.1913672 0.5413682 -0.000008268 0.000014897 0.000039461 -0.000022034 0.000008740 0.000003489 0.000000415 0.000020694 0.000004586 -0.000019519 0.000020471 -0.000003491 0.000012828 -0.000041973 -0.000039334 -0.000005204 -0.000005634 0.000037718 0.000012921 0.000001235 -0.000016744 -0.000004594 -0.000003670 -0.000022571 0.000005772 -0.000002245 0.000024358 -0.000054179 0.000010441 0.000001035 0.000012662 -0.000005840 -0.000028105 0.000043313 -0.000035418 -0.000026452 -0.000009021 -0.000001072 0.000013511 0.000012884 0.000018061 -0.000003620 0.000010413 0.000024925 -0.000018478 -0.000023957 -0.000018903 0.000037218 0.000028711 0.000024671 0.000011496 -0.000015335 0.000000077 -0.000039809 -0.000000678 -0.000013070 0.000020455 0.000002497 -0.000022838 0.000008075 0.000020373 0.000006450 -0.000002796 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF11 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; Optimization acidity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 6 9 17 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4338 1.4147 1.4271 1.4461 0.9644 1.8002 1.8532 0.9712 1.8831 0.9792 0.9817 0.9827 0.9707 1.8712 1.825 0.9802 0.98 1.8576 0.9791 0.9799 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 15 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 17 9 17 17 14 19 19 13 15 15 11 17 17 15 19 19 21 107.7197 107.4857 111.9963 109.0133 112.1366 108.3541 112.0071 114.9482 120.5141 115.818 106.2626 84.7292 102.7759 92.0978 93.1295 89.8309 91.7819 104.1809 99.786 103.0252 92.5059 96.0901 102.7335 99.2411 104.7476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 10 12 5 10 12 5 10 12 5 10 8 9 11 15 17 19 8 9 11 15 17 19 16 20 16 18 16 18 16 20 16 18 16 18 1 13 1 1 7 1 1 13 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.9273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8928 167.8215 171.9477 172.9724 165.9623 180.4656 178.4111 175.5936 175.5841 182.2919 183.9261 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 17 14 14 19 19 11 11 14 14 13 13 15 15 8 8 13 13 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 9 17 6 9 17 6 9 17 8 11 8 11 8 11 21 21 21 8 17 8 17 7 15 7 15 11 17 11 17 7 19 7 19 84.6678 -140.4133 -41.405 -36.5777 98.3413 -162.6505 -156.944 -22.0251 76.9832 -87.3098 12.7153 142.7137 -117.2612 27.6356 127.6608 -25.4952 109.5823 -145.8592 114.0532 11.0985 21.2371 -81.7177 84.7721 -11.8243 -18.0087 -114.605 -122.2762 -29.3065 -17.9825 74.9872 -82.3768 21.056 6.7393 110.1721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00108 0.00217 0.00305 0.00333 0.00376 0.00497 0.00584 0.00658 0.00824 0.00869 0.00953 0.00988 0.01108 0.01190 0.01226 0.01374 0.01454 0.01574 0.01625 0.01826 0.01895 0.01914 0.02147 0.02837 0.02865 0.03296 0.04619 0.05125 0.06095 0.06581 0.07157 0.07504 0.08052 0.09218 0.10731 0.13654 0.16125 0.17978 0.19050 0.24697 0.25813 0.34856 0.38263 0.41888 0.44131 0.45154 0.46050 0.46794 0.47326 0.47507 0.49551 0.49778 0.52791 0.52798 0.68724 1.18343 Angle between quadratic step and forces= 79.24 degrees. 1 2 3 0.00103044 0.00000254 0.00000000 0.00000187 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.70952 2.67347 2.69688 2.73278 1.82246 3.40194 3.50195 1.83531 3.55857 1.85044 1.85520 1.85698 1.83432 3.53602 3.44879 1.85223 1.85190 3.51027 1.85016 1.85180 1.82368 1.88006 1.87598 1.95470 1.90264 1.95715 1.89114 1.95489 2.00622 2.10337 2.02141 1.85463 1.47880 1.79378 1.60741 1.62542 1.56785 1.60190 1.81830 1.74159 1.79813 1.61453 1.67709 1.79304 1.73208 1.82819 2.87852 3.03500 2.92904 3.00105 3.01894 2.89659 3.14972 3.11386 3.06469 3.06452 3.18159 3.21012 1.47773 -2.45067 -0.72265 -0.63840 1.71638 -2.83879 -2.73919 -0.38441 1.34361 -1.52384 0.22192 2.49082 -2.04659 0.48233 2.22810 -0.44498 1.91257 -2.54572 1.99060 0.19370 0.37066 -1.42624 1.47955 -0.20637 -0.31431 -2.00024 -2.13412 -0.51150 -0.31385 1.30877 -1.43775 0.36750 0.11762 1.92287 -0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00001 -0.00018 -0.00003 0.00042 0.00024 -0.00002 -0.00014 -0.00006 -0.00001 -0.00014 -0.00005 0.00072 0.00163 0.00003 -0.00003 -0.00031 -0.00010 -0.00010 -0.00003 -0.00001 -0.00015 -0.00006 0.00014 -0.00009 0.00017 -0.00002 -0.00014 0.00097 -0.00307 0.00234 -0.00001 0.00011 0.00065 -0.00072 -0.00013 -0.00006 0.00008 -0.00089 0.00005 -0.00009 0.00062 0.00013 -0.00115 -0.00005 0.00045 0.00025 -0.00067 0.00053 -0.00052 0.00001 -0.00031 -0.00024 -0.00035 0.00078 0.00022 -0.00027 0.00554 0.00073 0.00117 0.00566 0.00086 0.00130 0.00543 0.00062 0.00106 0.00097 0.00003 -0.00234 -0.00329 0.00086 -0.00008 0.00148 -0.00225 0.00039 -0.00035 -0.00035 0.00034 0.00034 0.00028 -0.00028 0.00016 -0.00040 -0.00085 -0.00096 -0.00077 -0.00088 0.00065 0.00079 0.00061 0.00075 0.00006 -0.00007 -0.00001 -0.00018 -0.00003 0.00042 0.00024 -0.00002 -0.00014 -0.00006 -0.00001 -0.00014 -0.00005 0.00072 0.00163 0.00003 -0.00003 -0.00031 -0.00010 -0.00010 -0.00003 -0.00001 -0.00015 -0.00006 0.00014 -0.00009 0.00017 -0.00002 -0.00014 0.00097 -0.00307 0.00234 -0.00001 0.00011 0.00065 -0.00072 -0.00013 -0.00006 0.00008 -0.00089 0.00005 -0.00009 0.00062 0.00014 -0.00115 -0.00005 0.00045 0.00026 -0.00067 0.00053 -0.00052 0.00001 -0.00031 -0.00024 -0.00035 0.00078 0.00022 -0.00027 0.00554 0.00073 0.00117 0.00566 0.00086 0.00130 0.00543 0.00062 0.00106 0.00097 0.00003 -0.00234 -0.00329 0.00086 -0.00008 0.00148 -0.00225 0.00039 -0.00035 -0.00035 0.00034 0.00034 0.00028 -0.00028 0.00016 -0.00040 -0.00085 -0.00096 -0.00077 -0.00088 0.00065 0.00079 0.00061 0.00075 2.70959 2.67341 2.69687 2.73260 1.82244 3.40236 3.50219 1.83529 3.55844 1.85038 1.85519 1.85684 1.83427 3.53674 3.45042 1.85226 1.85187 3.50996 1.85005 1.85170 1.82365 1.88005 1.87583 1.95464 1.90278 1.95706 1.89131 1.95487 2.00609 2.10434 2.01833 1.85697 1.47879 1.79389 1.60806 1.62470 1.56771 1.60184 1.81838 1.74071 1.79818 1.61444 1.67771 1.79317 1.73094 1.82814 2.87897 3.03526 2.92837 3.00158 3.01842 2.89660 3.14941 3.11362 3.06434 3.06530 3.18181 3.20984 1.48327 -2.44995 -0.72148 -0.63274 1.71724 -2.83749 -2.73376 -0.38379 1.34467 -1.52287 0.22195 2.48848 -2.04988 0.48320 2.22802 -0.44349 1.91032 -2.54533 1.99025 0.19335 0.37100 -1.42590 1.47983 -0.20666 -0.31415 -2.00063 -2.13497 -0.51246 -0.31462 1.30789 -1.43710 0.36828 0.11823 1.92362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.004599 0.001030 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.590663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.6464654629 21 21 21 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) -0.0225432903 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433818 0.000000 1.414741 2.300458 0.000000 1.427127 2.306986 2.313811 0.000000 1.446126 2.387539 2.373735 2.329745 0.000000 2.016573 2.800507 2.472508 3.155405 0.964405 0.000000 2.941538 3.157686 4.119031 1.890381 3.437103 4.384743 0.000000 3.997011 4.224327 5.321788 4.020022 3.131993 3.741140 3.429564 0.000000 2.743772 3.911211 3.535792 2.729111 1.800228 2.383933 3.474117 2.959129 0.000000 3.711163 2.868081 5.005661 3.853638 3.853957 4.462665 3.057179 3.092686 4.777380 0.000000 3.613367 3.050913 4.964771 3.855656 3.384438 3.960078 3.177353 2.212926 4.184222 0.982670 0.000000 4.606679 5.118755 5.868623 4.035693 3.995995 4.791905 3.060255 1.883115 3.060731 4.134568 3.542480 0.000000 4.157365 4.917646 5.298031 3.620319 3.449438 4.214801 3.100258 2.120362 2.208248 4.503648 3.881282 0.980156 0.000000 2.951632 1.936773 4.155417 3.264248 3.333885 3.902780 2.906885 3.449829 4.508880 0.970683 1.526348 4.482682 4.661212 0.000000 4.200821 4.581514 5.501163 3.471668 3.891638 4.781740 2.185529 2.149711 3.237592 3.551256 3.159178 0.979983 1.546514 3.872158 0.000000 3.749555 3.795837 5.032325 4.104595 2.826914 3.267788 3.790212 0.979208 3.172761 2.791412 1.825021 2.840053 2.950988 3.055443 2.981138 0.000000 2.871740 3.111697 4.097239 3.384503 1.853153 2.316295 3.493170 1.532825 2.462127 2.934660 2.108438 3.067035 2.893899 2.880554 3.119126 0.979060 0.000000 3.757395 3.763296 5.012168 2.841579 4.091210 5.030182 0.971202 3.301984 4.061172 2.830358 2.989089 2.829587 3.173624 2.983993 1.857555 3.761295 3.716118 0.000000 3.647805 3.339146 4.977425 3.078176 3.939289 4.809074 1.524153 3.019171 4.255588 1.871182 2.145129 3.107716 3.523492 2.154499 2.235041 3.277849 3.323027 0.979930 0.000000 3.639385 4.805537 4.391143 3.352712 2.778172 3.330398 3.811474 3.208795 0.981728 5.397603 4.776024 2.810594 1.839546 5.244542 3.170990 3.652938 3.136765 4.298137 4.642726 0.000000 3.731435 5.000931 4.308572 3.186024 3.197428 3.791671 3.775731 3.971147 1.541902 5.838286 5.340974 3.286377 2.341808 5.609629 3.475307 4.445455 3.875248 4.365925 4.866890 0.965050 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6871,.0962,-.0397;1.7627,-1.3171,.1898;3.0101,.5887,-.1327;1.0288,.2929,-1.2906;.9251,.7718,.9871;1.4656,.9849,1.7569;-.5737,-.5713,-1.7992;-2.1097,.0297,1.2077;-.1477,2.0898,.3932;-.7663,-2.6472,.4369;-1.1072,-1.9343,1.021;-2.85,.8425,-.3211;-2.1953,1.5684,-.2488;.1681,-2.4076,.3287;-2.4208,.1902,-.9133;-1.5068,-.3683,1.8688;-.6396,.0257,1.642;-1.4062,-1.0707,-1.825;-1.2872,-1.7263,-1.1064;-.8133,2.7382,.0762;-.4636,3.0582,-.7644; 0.9688870 0.7111920 0.5750500 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= 286 RedAO= T EigKep= 2.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148611120793 -783.148611121 1 7.806521928126e+02 -3.215422187374e+03 9.799891392262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.26D+01 1.24D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.94D+00 1.62D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.39D-02 1.91D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.16D-04 8.79D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.18D-07 5.36D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.48D-10 1.83D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.95D-13 7.23D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.25D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.580 -0.301 86.196 1.389 -0.382 83.533 81.138 0.228 80.214 1.224 -0.825 78.391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5392.100S Wed Jun 28 10:39:47 2023 -24.64075 -24.63695 -24.63498 -19.12161 -19.11810 -19.11596 -19.11499 -19.11154 -19.10851 -6.85007 -1.19150 -1.14947 -1.14561 -1.01794 -1.01202 -1.00471 -0.99869 -0.99792 -0.98556 -0.57147 -0.53568 -0.52645 -0.52338 -0.51903 -0.51739 -0.51230 -0.49365 -0.48846 -0.43402 -0.42092 -0.41310 -0.40731 -0.40395 -0.39991 -0.39622 -0.39330 -0.37968 -0.37641 -0.36367 -0.35118 -0.32122 -0.31802 -0.31610 -0.31581 -0.31206 -0.30807 -0.00152 0.02878 0.03011 0.03381 0.07877 0.08441 0.09143 0.09963 0.11725 0.13256 0.13643 0.14240 0.15156 0.15240 0.16107 0.16389 0.17703 0.18413 0.19245 0.19975 0.20561 0.21191 0.21844 0.22930 0.23367 0.24363 0.25035 0.25275 0.25886 0.25971 0.27014 0.27334 0.27570 0.27770 0.28313 0.28521 0.29219 0.30439 0.30905 0.31455 0.31952 0.33751 0.34389 0.36357 0.38999 0.39951 0.40906 0.43576 0.44911 0.47017 0.47400 0.49247 0.50984 0.51226 0.52124 0.52996 0.53444 0.55118 0.55788 0.57001 0.58173 0.58899 0.59669 0.62786 0.63746 0.65471 0.66935 0.67377 0.69664 0.76667 0.94153 0.95848 0.96596 0.97623 0.99506 0.99870 1.02178 1.02580 1.03549 1.05254 1.06110 1.06277 1.06938 1.08327 1.09973 1.10596 1.12129 1.13313 1.15275 1.18787 1.22654 1.25901 1.27006 1.28698 1.30008 1.31198 1.33263 1.35570 1.35786 1.36043 1.36544 1.37044 1.38591 1.39211 1.40077 1.41615 1.42737 1.43120 1.43583 1.45073 1.45438 1.46088 1.48184 1.49642 1.50140 1.51361 1.52570 1.54849 1.57116 1.58786 1.61721 1.64652 1.67337 1.69450 1.71094 1.75394 1.77000 1.79195 1.79753 1.82714 1.98014 2.03451 2.04368 2.06385 2.11681 2.16116 2.20961 2.23011 2.25369 2.29019 2.30456 2.31763 2.36887 2.37941 2.39076 2.44230 2.48364 2.60432 2.63784 2.68668 2.69419 2.70662 2.72685 2.73062 2.74827 2.76199 2.78902 2.82403 3.07281 3.09440 3.09789 3.11843 3.12290 3.13390 3.14917 3.14982 3.15155 3.16384 3.18798 3.20655 3.22562 3.31527 3.33605 3.35655 3.38725 3.39343 3.52694 3.66505 3.70949 3.73445 3.75945 3.79117 3.80715 3.81127 3.81887 3.83722 3.84389 3.85206 3.87534 3.89789 3.91157 3.92367 3.93803 3.94367 3.95589 3.96046 3.97956 4.10003 4.21888 4.23773 4.35584 4.65141 4.66019 5.02377 5.02926 5.04396 5.05939 5.08250 5.09864 5.31935 5.36657 5.38348 5.42676 5.45750 5.48670 5.57511 5.67778 5.68809 5.70271 5.74785 5.77141 6.31053 6.32637 6.34214 6.38717 6.42717 6.45037 6.47358 6.61272 6.64081 14.54585 49.90174 49.90639 49.91879 49.93319 49.95113 49.97367 66.83084 66.85103 66.85486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.054775 -0.495198 -0.445592 -0.513694 -0.860044 0.339599 0.318771 0.369869 0.409724 -0.731644 0.389768 -0.811532 0.407129 0.323648 0.401784 -0.785784 0.395886 -0.725650 0.374627 -0.724937 0.308495 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.054775 -0.495198 -0.445592 -0.513694 -0.520445 -0.018228 -0.002619 -0.020029 -0.032251 -0.006718 -1.00000 1.26911017e+00 1.44900878e+00 3.62725951e-01 8.55796403e+01 -3.00767160e-01 8.61962696e+01 1.38917726e+00 -3.81656841e-01 8.35331695e+01 -11.7689 -0.0011 -0.0008 0.0001 5.1614 12.2119 45.6108 53.7145 57.3043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.6464654629 21 21 21 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) -0.0225432903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433818 0.000000 1.414741 2.300458 0.000000 1.427127 2.306986 2.313811 0.000000 1.446126 2.387539 2.373735 2.329745 0.000000 2.016573 2.800507 2.472508 3.155405 0.964405 0.000000 2.941538 3.157686 4.119031 1.890381 3.437103 4.384743 0.000000 3.997011 4.224327 5.321788 4.020022 3.131993 3.741140 3.429564 0.000000 2.743772 3.911211 3.535792 2.729111 1.800228 2.383933 3.474117 2.959129 0.000000 3.711163 2.868081 5.005661 3.853638 3.853957 4.462665 3.057179 3.092686 4.777380 0.000000 3.613367 3.050913 4.964771 3.855656 3.384438 3.960078 3.177353 2.212926 4.184222 0.982670 0.000000 4.606679 5.118755 5.868623 4.035693 3.995995 4.791905 3.060255 1.883115 3.060731 4.134568 3.542480 0.000000 4.157365 4.917646 5.298031 3.620319 3.449438 4.214801 3.100258 2.120362 2.208248 4.503648 3.881282 0.980156 0.000000 2.951632 1.936773 4.155417 3.264248 3.333885 3.902780 2.906885 3.449829 4.508880 0.970683 1.526348 4.482682 4.661212 0.000000 4.200821 4.581514 5.501163 3.471668 3.891638 4.781740 2.185529 2.149711 3.237592 3.551256 3.159178 0.979983 1.546514 3.872158 0.000000 3.749555 3.795837 5.032325 4.104595 2.826914 3.267788 3.790212 0.979208 3.172761 2.791412 1.825021 2.840053 2.950988 3.055443 2.981138 0.000000 2.871740 3.111697 4.097239 3.384503 1.853153 2.316295 3.493170 1.532825 2.462127 2.934660 2.108438 3.067035 2.893899 2.880554 3.119126 0.979060 0.000000 3.757395 3.763296 5.012168 2.841579 4.091210 5.030182 0.971202 3.301984 4.061172 2.830358 2.989089 2.829587 3.173624 2.983993 1.857555 3.761295 3.716118 0.000000 3.647805 3.339146 4.977425 3.078176 3.939289 4.809074 1.524153 3.019171 4.255588 1.871182 2.145129 3.107716 3.523492 2.154499 2.235041 3.277849 3.323027 0.979930 0.000000 3.639385 4.805537 4.391143 3.352712 2.778172 3.330398 3.811474 3.208795 0.981728 5.397603 4.776024 2.810594 1.839546 5.244542 3.170990 3.652938 3.136765 4.298137 4.642726 0.000000 3.731435 5.000931 4.308572 3.186024 3.197428 3.791671 3.775731 3.971147 1.541902 5.838286 5.340974 3.286377 2.341808 5.609629 3.475307 4.445455 3.875248 4.365925 4.866890 0.965050 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6871,.0962,-.0397;1.7627,-1.3171,.1898;3.0101,.5887,-.1327;1.0288,.2929,-1.2906;.9251,.7718,.9871;1.4656,.9849,1.7569;-.5737,-.5713,-1.7992;-2.1097,.0297,1.2077;-.1477,2.0898,.3932;-.7663,-2.6472,.4369;-1.1072,-1.9343,1.021;-2.85,.8425,-.3211;-2.1953,1.5684,-.2488;.1681,-2.4076,.3287;-2.4208,.1902,-.9133;-1.5068,-.3683,1.8688;-.6396,.0257,1.642;-1.4062,-1.0707,-1.825;-1.2872,-1.7263,-1.1064;-.8133,2.7382,.0762;-.4636,3.0582,-.7644; 0.9688870 0.7111920 0.5750500 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= 286 RedAO= T EigKep= 2.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148611120766 -783.148611120791 -0.000000000025 -783.148611121 2 7.806521839549e+02 -3.215422172240e+03 9.799891329503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT157.100S Wed Jun 28 10:40:08 2023 -24.64075 -24.63695 -24.63498 -19.12161 -19.11810 -19.11596 -19.11499 -19.11154 -19.10851 -6.85007 -1.19150 -1.14947 -1.14561 -1.01794 -1.01202 -1.00471 -0.99869 -0.99792 -0.98556 -0.57147 -0.53569 -0.52645 -0.52338 -0.51903 -0.51739 -0.51230 -0.49365 -0.48846 -0.43402 -0.42092 -0.41310 -0.40731 -0.40395 -0.39991 -0.39622 -0.39330 -0.37968 -0.37641 -0.36367 -0.35118 -0.32122 -0.31802 -0.31610 -0.31581 -0.31206 -0.30807 -0.00152 0.02878 0.03011 0.03381 0.07877 0.08441 0.09143 0.09963 0.11725 0.13256 0.13643 0.14240 0.15156 0.15240 0.16107 0.16389 0.17703 0.18413 0.19245 0.19975 0.20561 0.21191 0.21844 0.22930 0.23367 0.24363 0.25035 0.25275 0.25886 0.25971 0.27014 0.27334 0.27570 0.27770 0.28313 0.28521 0.29219 0.30439 0.30905 0.31455 0.31952 0.33751 0.34389 0.36357 0.38999 0.39951 0.40906 0.43576 0.44911 0.47017 0.47400 0.49247 0.50984 0.51226 0.52124 0.52996 0.53444 0.55118 0.55788 0.57001 0.58173 0.58899 0.59669 0.62786 0.63746 0.65471 0.66935 0.67377 0.69664 0.76667 0.94153 0.95848 0.96596 0.97623 0.99506 0.99870 1.02178 1.02580 1.03549 1.05254 1.06110 1.06277 1.06938 1.08327 1.09973 1.10596 1.12129 1.13313 1.15275 1.18787 1.22654 1.25901 1.27006 1.28698 1.30008 1.31198 1.33263 1.35570 1.35786 1.36043 1.36544 1.37044 1.38591 1.39211 1.40077 1.41615 1.42737 1.43120 1.43583 1.45073 1.45438 1.46088 1.48184 1.49642 1.50140 1.51361 1.52570 1.54849 1.57116 1.58786 1.61721 1.64652 1.67337 1.69450 1.71094 1.75394 1.77000 1.79195 1.79753 1.82714 1.98014 2.03451 2.04368 2.06384 2.11681 2.16116 2.20961 2.23011 2.25369 2.29019 2.30456 2.31763 2.36887 2.37941 2.39076 2.44230 2.48364 2.60432 2.63784 2.68668 2.69419 2.70662 2.72685 2.73062 2.74827 2.76199 2.78902 2.82403 3.07281 3.09440 3.09789 3.11843 3.12290 3.13390 3.14917 3.14982 3.15155 3.16384 3.18798 3.20655 3.22562 3.31527 3.33605 3.35655 3.38725 3.39343 3.52694 3.66505 3.70949 3.73445 3.75945 3.79118 3.80715 3.81127 3.81887 3.83722 3.84389 3.85206 3.87534 3.89789 3.91157 3.92367 3.93803 3.94367 3.95589 3.96046 3.97956 4.10003 4.21888 4.23773 4.35584 4.65141 4.66019 5.02377 5.02926 5.04396 5.05939 5.08250 5.09864 5.31935 5.36657 5.38348 5.42677 5.45750 5.48670 5.57511 5.67778 5.68809 5.70271 5.74785 5.77141 6.31053 6.32637 6.34214 6.38717 6.42717 6.45037 6.47358 6.61272 6.64082 14.54585 49.90174 49.90639 49.91879 49.93319 49.95113 49.97367 66.83084 66.85103 66.85486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.054774 -0.495198 -0.445592 -0.513693 -0.860044 0.339599 0.318771 0.369869 0.409724 -0.731644 0.389768 -0.811532 0.407129 0.323648 0.401783 -0.785785 0.395886 -0.725650 0.374627 -0.724937 0.308495 -1.00000 3.2258 3.6830 0.9220 4.9820 -100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152 -15.9278 4.3717 11.5562 1.4346 5.5164 -2.0152 27.4492 34.8300 3.5222 28.2901 -13.3792 12.6689 34.4229 20.4543 -19.9135 8.6011 -1533.4058 -1014.2860 -523.6755 39.8283 -6.8762 -11.4447 -38.4877 25.0368 -10.5265 -384.4589 -305.3155 -218.5292 8.9849 10.8513 -15.6537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486111 RMSD=7.687e-09 Dipole=-1.8740683,-0.1913667,0.5413677 Quadrupole=-2.3617141,1.2071194,1.1545947,-8.0519599,-3.5558768,-7.1307632 PG=C01 [X(B1F3H11O6)] 0 -1.3273413441 -0.7597664755 -0.8656472795 0 -0.7160653355 -0.6321997894 -2.156345176 0 -2.5697276093 -1.4135673987 -1.0403227593 0 -0.4769976192 -1.5826946401 -0.0679035168 0 -1.4725168446 0.519089635 -0.2063053679 0 -2.2772527603 0.9761938688 -0.4774751784 0 1.3940043807 -1.3558983137 0.0785707915 0 1.168567495 2.0375984812 0.5204574311 0 -1.1375917524 0.5038533016 1.5624274221 0 1.8406794876 0.6673293963 -2.1694005543 0 1.5123816657 1.3642027612 -1.5592954981 0 1.8540748791 1.0213685511 1.9499599366 0 0.9401267841 0.819161864 2.2406787306 0 1.0360693132 0.1640764306 -2.373273874 0 2.0854072737 0.2800745567 1.3521845844 0 0.6802323332 2.3502734922 -0.2686001702 0 -0.1122132107 1.7754135144 -0.2798005867 0 2.3070220895 -1.0260190933 0.0500643389 0 2.3058184616 -0.4556367104 -0.746757095 0 -0.858323909 0.5351665117 2.503075906 0 -0.9938354466 -0.3628003463 2.8295930763 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.6464654629 21 21 21 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) -0.0225432903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433818 0.000000 1.414741 2.300458 0.000000 1.427127 2.306986 2.313811 0.000000 1.446126 2.387539 2.373735 2.329745 0.000000 2.016573 2.800507 2.472508 3.155405 0.964405 0.000000 2.941538 3.157686 4.119031 1.890381 3.437103 4.384743 0.000000 3.997011 4.224327 5.321788 4.020022 3.131993 3.741140 3.429564 0.000000 2.743772 3.911211 3.535792 2.729111 1.800228 2.383933 3.474117 2.959129 0.000000 3.711163 2.868081 5.005661 3.853638 3.853957 4.462665 3.057179 3.092686 4.777380 0.000000 3.613367 3.050913 4.964771 3.855656 3.384438 3.960078 3.177353 2.212926 4.184222 0.982670 0.000000 4.606679 5.118755 5.868623 4.035693 3.995995 4.791905 3.060255 1.883115 3.060731 4.134568 3.542480 0.000000 4.157365 4.917646 5.298031 3.620319 3.449438 4.214801 3.100258 2.120362 2.208248 4.503648 3.881282 0.980156 0.000000 2.951632 1.936773 4.155417 3.264248 3.333885 3.902780 2.906885 3.449829 4.508880 0.970683 1.526348 4.482682 4.661212 0.000000 4.200821 4.581514 5.501163 3.471668 3.891638 4.781740 2.185529 2.149711 3.237592 3.551256 3.159178 0.979983 1.546514 3.872158 0.000000 3.749555 3.795837 5.032325 4.104595 2.826914 3.267788 3.790212 0.979208 3.172761 2.791412 1.825021 2.840053 2.950988 3.055443 2.981138 0.000000 2.871740 3.111697 4.097239 3.384503 1.853153 2.316295 3.493170 1.532825 2.462127 2.934660 2.108438 3.067035 2.893899 2.880554 3.119126 0.979060 0.000000 3.757395 3.763296 5.012168 2.841579 4.091210 5.030182 0.971202 3.301984 4.061172 2.830358 2.989089 2.829587 3.173624 2.983993 1.857555 3.761295 3.716118 0.000000 3.647805 3.339146 4.977425 3.078176 3.939289 4.809074 1.524153 3.019171 4.255588 1.871182 2.145129 3.107716 3.523492 2.154499 2.235041 3.277849 3.323027 0.979930 0.000000 3.639385 4.805537 4.391143 3.352712 2.778172 3.330398 3.811474 3.208795 0.981728 5.397603 4.776024 2.810594 1.839546 5.244542 3.170990 3.652938 3.136765 4.298137 4.642726 0.000000 3.731435 5.000931 4.308572 3.186024 3.197428 3.791671 3.775731 3.971147 1.541902 5.838286 5.340974 3.286377 2.341808 5.609629 3.475307 4.445455 3.875248 4.365925 4.866890 0.965050 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6871,.0962,-.0397;1.7627,-1.3171,.1898;3.0101,.5887,-.1327;1.0288,.2929,-1.2906;.9251,.7718,.9871;1.4656,.9849,1.7569;-.5737,-.5713,-1.7992;-2.1097,.0297,1.2077;-.1477,2.0898,.3932;-.7663,-2.6472,.4369;-1.1072,-1.9343,1.021;-2.85,.8425,-.3211;-2.1953,1.5684,-.2488;.1681,-2.4076,.3287;-2.4208,.1902,-.9133;-1.5068,-.3683,1.8688;-.6396,.0257,1.642;-1.4062,-1.0707,-1.825;-1.2872,-1.7263,-1.1064;-.8133,2.7382,.0762;-.4636,3.0582,-.7644; 0.9688870 0.7111920 0.5750500 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= 286 RedAO= T EigKep= 2.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148611120766 -783.148611120778 -0.000000000013 -783.148611121 2 7.806521839549e+02 -3.215422172240e+03 9.799891329503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1181.600S Wed Jun 28 10:42:56 2023 -24.64075 -24.63695 -24.63498 -19.12161 -19.11810 -19.11596 -19.11499 -19.11154 -19.10851 -6.85007 -1.19150 -1.14947 -1.14561 -1.01794 -1.01202 -1.00471 -0.99869 -0.99792 -0.98556 -0.57147 -0.53569 -0.52645 -0.52338 -0.51903 -0.51739 -0.51230 -0.49365 -0.48846 -0.43402 -0.42092 -0.41310 -0.40731 -0.40395 -0.39991 -0.39622 -0.39330 -0.37968 -0.37641 -0.36367 -0.35118 -0.32122 -0.31802 -0.31610 -0.31581 -0.31206 -0.30807 -0.00152 0.02878 0.03011 0.03381 0.07877 0.08441 0.09143 0.09963 0.11725 0.13256 0.13643 0.14240 0.15156 0.15240 0.16107 0.16389 0.17703 0.18413 0.19245 0.19975 0.20561 0.21191 0.21844 0.22930 0.23367 0.24363 0.25035 0.25275 0.25886 0.25971 0.27014 0.27334 0.27570 0.27770 0.28313 0.28521 0.29219 0.30439 0.30905 0.31455 0.31952 0.33751 0.34389 0.36357 0.38999 0.39951 0.40906 0.43576 0.44911 0.47017 0.47400 0.49247 0.50984 0.51226 0.52124 0.52996 0.53444 0.55118 0.55788 0.57001 0.58173 0.58899 0.59669 0.62786 0.63746 0.65471 0.66935 0.67377 0.69664 0.76667 0.94153 0.95848 0.96596 0.97623 0.99506 0.99870 1.02178 1.02580 1.03549 1.05254 1.06110 1.06277 1.06938 1.08327 1.09973 1.10596 1.12129 1.13313 1.15275 1.18787 1.22654 1.25901 1.27006 1.28698 1.30008 1.31198 1.33263 1.35570 1.35786 1.36043 1.36544 1.37044 1.38591 1.39211 1.40077 1.41615 1.42737 1.43120 1.43583 1.45073 1.45438 1.46088 1.48184 1.49642 1.50140 1.51361 1.52570 1.54849 1.57116 1.58786 1.61721 1.64652 1.67337 1.69450 1.71094 1.75394 1.77000 1.79195 1.79753 1.82714 1.98014 2.03451 2.04368 2.06384 2.11681 2.16116 2.20961 2.23011 2.25369 2.29019 2.30456 2.31763 2.36887 2.37941 2.39076 2.44230 2.48364 2.60432 2.63784 2.68668 2.69419 2.70662 2.72685 2.73062 2.74827 2.76199 2.78902 2.82403 3.07281 3.09440 3.09789 3.11843 3.12290 3.13390 3.14917 3.14982 3.15155 3.16384 3.18798 3.20655 3.22562 3.31527 3.33605 3.35655 3.38725 3.39343 3.52694 3.66505 3.70949 3.73445 3.75945 3.79118 3.80715 3.81127 3.81887 3.83722 3.84389 3.85206 3.87534 3.89789 3.91157 3.92367 3.93803 3.94367 3.95589 3.96046 3.97956 4.10003 4.21888 4.23773 4.35584 4.65141 4.66019 5.02377 5.02926 5.04396 5.05939 5.08250 5.09864 5.31935 5.36657 5.38348 5.42677 5.45750 5.48670 5.57511 5.67778 5.68809 5.70271 5.74785 5.77141 6.31053 6.32637 6.34214 6.38717 6.42717 6.45037 6.47358 6.61272 6.64082 14.54585 49.90174 49.90639 49.91879 49.93319 49.95113 49.97367 66.83084 66.85103 66.85486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.054774 -0.495198 -0.445592 -0.513693 -0.860044 0.339599 0.318771 0.369869 0.409724 -0.731644 0.389768 -0.811532 0.407129 0.323648 0.401783 -0.785785 0.395886 -0.725650 0.374627 -0.724937 0.308495 -1.00000 3.2258 3.6830 0.9220 4.9820 -100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152 -15.9278 4.3717 11.5562 1.4346 5.5164 -2.0152 27.4492 34.8300 3.5222 28.2901 -13.3792 12.6689 34.4229 20.4543 -19.9135 8.6011 -1533.4058 -1014.2860 -523.6755 39.8283 -6.8762 -11.4447 -38.4877 25.0368 -10.5265 -384.4589 -305.3155 -218.5292 8.9849 10.8513 -15.6537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486111 RMSD=7.687e-09 Dipole=-1.8740683,-0.1913667,0.5413677 Quadrupole=-2.3617141,1.2071194,1.1545947,-8.0519599,-3.5558768,-7.1307632 PG=C01 [X(B1F3H11O6)] 0 -1.3273413441 -0.7597664755 -0.8656472795 0 -0.7160653355 -0.6321997894 -2.156345176 0 -2.5697276093 -1.4135673987 -1.0403227593 0 -0.4769976192 -1.5826946401 -0.0679035168 0 -1.4725168446 0.519089635 -0.2063053679 0 -2.2772527603 0.9761938688 -0.4774751784 0 1.3940043807 -1.3558983137 0.0785707915 0 1.168567495 2.0375984812 0.5204574311 0 -1.1375917524 0.5038533016 1.5624274221 0 1.8406794876 0.6673293963 -2.1694005543 0 1.5123816657 1.3642027612 -1.5592954981 0 1.8540748791 1.0213685511 1.9499599366 0 0.9401267841 0.819161864 2.2406787306 0 1.0360693132 0.1640764306 -2.373273874 0 2.0854072737 0.2800745567 1.3521845844 0 0.6802323332 2.3502734922 -0.2686001702 0 -0.1122132107 1.7754135144 -0.2798005867 0 2.3070220895 -1.0260190933 0.0500643389 0 2.3058184616 -0.4556367104 -0.746757095 0 -0.858323909 0.5351665117 2.503075906 0 -0.9938354466 -0.3628003463 2.8295930763 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3273,-.7598,-.8656;-.7161,-.6322,-2.1563;-2.5697,-1.4136,-1.0403;-.477,-1.5827,-.0679;-1.4725,.5191,-.2063;-2.2773,.9762,-.4775;1.394,-1.3559,.0786;1.1686,2.0376,.5205;-1.1376,.5039,1.5624;1.8407,.6673,-2.1694;1.5124,1.3642,-1.5593;1.8541,1.0214,1.95;.9401,.8192,2.2407;1.0361,.1641,-2.3733;2.0854,.2801,1.3522;.6802,2.3503,-.2686;-.1122,1.7754,-.2798;2.307,-1.026,.0501;2.3058,-.4556,-.7468;-.8583,.5352,2.5031;-.9938,-.3628,2.8296; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 671.6464654629 21 21 21 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) -0.0225432903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433818 0.000000 1.414741 2.300458 0.000000 1.427127 2.306986 2.313811 0.000000 1.446126 2.387539 2.373735 2.329745 0.000000 2.016573 2.800507 2.472508 3.155405 0.964405 0.000000 2.941538 3.157686 4.119031 1.890381 3.437103 4.384743 0.000000 3.997011 4.224327 5.321788 4.020022 3.131993 3.741140 3.429564 0.000000 2.743772 3.911211 3.535792 2.729111 1.800228 2.383933 3.474117 2.959129 0.000000 3.711163 2.868081 5.005661 3.853638 3.853957 4.462665 3.057179 3.092686 4.777380 0.000000 3.613367 3.050913 4.964771 3.855656 3.384438 3.960078 3.177353 2.212926 4.184222 0.982670 0.000000 4.606679 5.118755 5.868623 4.035693 3.995995 4.791905 3.060255 1.883115 3.060731 4.134568 3.542480 0.000000 4.157365 4.917646 5.298031 3.620319 3.449438 4.214801 3.100258 2.120362 2.208248 4.503648 3.881282 0.980156 0.000000 2.951632 1.936773 4.155417 3.264248 3.333885 3.902780 2.906885 3.449829 4.508880 0.970683 1.526348 4.482682 4.661212 0.000000 4.200821 4.581514 5.501163 3.471668 3.891638 4.781740 2.185529 2.149711 3.237592 3.551256 3.159178 0.979983 1.546514 3.872158 0.000000 3.749555 3.795837 5.032325 4.104595 2.826914 3.267788 3.790212 0.979208 3.172761 2.791412 1.825021 2.840053 2.950988 3.055443 2.981138 0.000000 2.871740 3.111697 4.097239 3.384503 1.853153 2.316295 3.493170 1.532825 2.462127 2.934660 2.108438 3.067035 2.893899 2.880554 3.119126 0.979060 0.000000 3.757395 3.763296 5.012168 2.841579 4.091210 5.030182 0.971202 3.301984 4.061172 2.830358 2.989089 2.829587 3.173624 2.983993 1.857555 3.761295 3.716118 0.000000 3.647805 3.339146 4.977425 3.078176 3.939289 4.809074 1.524153 3.019171 4.255588 1.871182 2.145129 3.107716 3.523492 2.154499 2.235041 3.277849 3.323027 0.979930 0.000000 3.639385 4.805537 4.391143 3.352712 2.778172 3.330398 3.811474 3.208795 0.981728 5.397603 4.776024 2.810594 1.839546 5.244542 3.170990 3.652938 3.136765 4.298137 4.642726 0.000000 3.731435 5.000931 4.308572 3.186024 3.197428 3.791671 3.775731 3.971147 1.541902 5.838286 5.340974 3.286377 2.341808 5.609629 3.475307 4.445455 3.875248 4.365925 4.866890 0.965050 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6871,.0962,-.0397;1.7627,-1.3171,.1898;3.0101,.5887,-.1327;1.0288,.2929,-1.2906;.9251,.7718,.9871;1.4656,.9849,1.7569;-.5737,-.5713,-1.7992;-2.1097,.0297,1.2077;-.1477,2.0898,.3932;-.7663,-2.6472,.4369;-1.1072,-1.9343,1.021;-2.85,.8425,-.3211;-2.1953,1.5684,-.2488;.1681,-2.4076,.3287;-2.4208,.1902,-.9133;-1.5068,-.3683,1.8688;-.6396,.0257,1.642;-1.4062,-1.0707,-1.825;-1.2872,-1.7263,-1.1064;-.8133,2.7382,.0762;-.4636,3.0582,-.7644; 0.9688870 0.7111920 0.5750500 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= 489 RedAO= T EigKep= 5.41D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152844901480 -783.185915695533 -0.033070794052 -783.186079708927 -0.000164013394 -783.186234031040 -0.000154322114 -783.186242763024 -0.000008731984 -783.186243641588 -0.000000878563 -783.186243662965 -0.000000021377 -783.186243674254 -0.000000011289 -783.186243674241 0.000000000013 -783.186243674 9 7.805387493727e+02 -3.215764746057e+03 9.804075087956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1944.600S Wed Jun 28 10:47:00 2023 -24.63882 -24.63501 -24.63313 -19.12128 -19.11612 -19.11551 -19.11459 -19.11110 -19.10818 -6.83990 -1.18775 -1.14648 -1.14263 -1.01637 -1.01048 -1.00299 -0.99683 -0.99635 -0.98402 -0.56809 -0.53383 -0.52444 -0.52162 -0.51751 -0.51591 -0.51010 -0.49082 -0.48556 -0.43275 -0.42008 -0.41213 -0.40721 -0.40355 -0.39935 -0.39584 -0.39303 -0.37904 -0.37569 -0.36280 -0.35005 -0.32113 -0.31797 -0.31605 -0.31562 -0.31200 -0.30810 -0.00203 0.02829 0.02935 0.03321 0.07747 0.08244 0.08945 0.09741 0.11399 0.13040 0.13353 0.13953 0.14689 0.14970 0.15746 0.16118 0.16933 0.18109 0.18470 0.19549 0.20301 0.20614 0.21491 0.22110 0.22593 0.23760 0.24257 0.24352 0.25095 0.25284 0.26002 0.26503 0.26926 0.27065 0.27306 0.27502 0.28146 0.28937 0.29501 0.30209 0.30329 0.32346 0.33382 0.35579 0.37521 0.38072 0.39435 0.40848 0.42185 0.42796 0.43739 0.44576 0.46144 0.47031 0.48208 0.49395 0.50107 0.50444 0.51394 0.52959 0.53545 0.54414 0.55913 0.56587 0.57301 0.57869 0.58624 0.59525 0.61206 0.62010 0.63230 0.64080 0.65597 0.66029 0.66847 0.68225 0.69356 0.71911 0.72993 0.74047 0.74629 0.76105 0.76791 0.78258 0.80018 0.80918 0.83611 0.84180 0.86013 0.88433 0.89919 0.90906 0.91456 0.92821 0.93736 0.94098 0.96648 0.97387 0.98352 0.99467 1.00351 1.00996 1.01428 1.02147 1.02651 1.02902 1.04370 1.04871 1.06358 1.06515 1.08200 1.09183 1.09406 1.10167 1.10620 1.13065 1.13857 1.15301 1.15622 1.16161 1.17462 1.18283 1.18333 1.19961 1.21494 1.22765 1.23283 1.23526 1.26304 1.28089 1.28756 1.29324 1.30553 1.31301 1.32933 1.33656 1.33984 1.35326 1.35992 1.36803 1.38138 1.39020 1.39649 1.41935 1.42591 1.44115 1.46190 1.46943 1.47878 1.48723 1.49919 1.50427 1.52377 1.54145 1.55627 1.55764 1.56788 1.58999 1.60068 1.63090 1.64671 1.65907 1.67068 1.69376 1.71302 1.72990 1.73946 1.75175 1.76531 1.77494 1.80351 1.82421 1.84934 1.90948 1.93432 1.96408 1.97772 1.99992 2.01329 2.04127 2.06649 2.07812 2.15858 2.17730 2.18603 2.20675 2.22106 2.22162 2.26087 2.26405 2.30681 2.32480 2.33107 2.42762 2.51249 2.53300 2.58874 2.67280 2.70378 2.71711 2.74575 2.76015 2.77467 2.78144 2.78808 2.80402 2.85005 2.86098 2.87003 2.90295 2.92712 2.99317 3.08700 3.12846 3.14603 3.18231 3.20390 3.21753 3.23528 3.24767 3.27516 3.28284 3.31886 3.32154 3.34586 3.35965 3.37269 3.38680 3.43418 3.44586 3.45410 3.47281 3.48306 3.49353 3.50314 3.51718 3.55805 3.56882 3.58281 3.59091 3.59945 3.62483 3.63971 3.81261 3.82076 3.92388 3.93244 3.93820 3.95654 4.00464 4.04409 4.08611 4.10732 4.12156 4.15737 4.17099 4.17852 4.19953 4.22627 4.22902 4.24526 4.27959 4.32218 4.35017 4.35602 4.36446 4.41057 4.63413 4.65573 4.66645 4.66783 4.68647 4.69904 4.70649 4.71701 4.73426 4.74876 4.75818 4.76863 4.77496 4.80345 4.81904 4.84157 4.86532 4.88451 4.90372 4.90560 4.91875 4.92689 4.95424 4.97764 5.01670 5.02147 5.02620 5.03722 5.04653 5.05386 5.08268 5.10744 5.13261 5.15357 5.17782 5.19919 5.21074 5.22562 5.24072 5.24688 5.25304 5.27764 5.28416 5.30698 5.31756 5.32801 5.34986 5.36038 5.36491 5.37352 5.39524 5.41379 5.42732 5.42979 5.44362 5.46784 5.48091 5.49238 5.53273 5.58009 5.59843 5.60523 5.61836 5.62395 5.63128 5.64043 5.64319 5.67666 5.69226 5.72049 5.76325 5.78475 5.80846 5.82483 5.86511 5.88919 5.89924 5.91601 5.98083 6.10898 6.42287 6.45195 6.49250 6.50695 6.54116 6.58173 6.65430 6.65932 6.66118 6.66448 6.67879 6.71621 6.72456 6.75275 6.79943 6.86009 6.87621 6.90303 6.94385 6.97528 6.97938 7.00403 7.01313 7.02111 7.02964 7.06910 7.08137 7.09106 7.10751 7.11541 7.13630 7.15274 7.22647 7.33923 7.36517 7.39361 7.41968 7.43481 7.65503 8.04895 8.07175 14.36846 14.37473 14.38050 14.38358 14.38520 14.38730 14.39276 14.39345 14.40331 14.41179 14.43692 14.44616 14.45302 14.46292 14.47175 14.49256 14.54361 14.57825 14.66310 14.68178 14.69515 14.70808 14.71203 14.73244 14.99889 15.08073 15.08765 15.09535 15.09903 15.10116 15.99385 19.34282 19.35107 19.36669 19.37145 19.37897 19.40105 19.40828 19.41300 19.44185 19.46595 19.52167 19.56853 19.58548 19.63104 19.65136 50.03390 50.04895 50.05636 50.06753 50.07353 50.19036 66.99146 67.06553 67.07453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.334526 -0.526674 -0.601353 -0.489270 -0.952793 0.306341 0.333469 0.388205 0.470530 -0.773618 0.411220 -0.882386 0.453567 0.343370 0.419500 -0.846671 0.457448 -0.744055 0.382939 -0.771039 0.286745 -1.00000 2.8745 3.5431 0.9440 4.6592 -99.1700 -79.4185 -72.5006 1.4796 5.3322 -1.8853 -15.4736 4.2778 11.1958 1.4796 5.3322 -1.8853 23.5103 33.2573 3.5632 26.1956 -13.2840 12.4660 32.9126 19.7658 -19.2844 8.2313 -1512.4693 -998.8595 -516.6484 37.3236 -6.7226 -10.9230 -37.0504 24.3290 -10.1165 -380.0320 -301.6197 -217.4594 9.4182 10.0675 -13.6889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF11 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1862437 RMSD=7.161e-09 Dipole=-1.7420241,-0.1241196,0.5568293 Quadrupole=-2.229116,1.1714041,1.0577119,-7.8175876,-3.5088382,-6.899916 PG=C01 [X(B1F3H11O6)] 0 -1.3273413441 -0.7597664755 -0.8656472795 0 -0.7160653355 -0.6321997894 -2.156345176 0 -2.5697276093 -1.4135673987 -1.0403227593 0 -0.4769976192 -1.5826946401 -0.0679035168 0 -1.4725168446 0.519089635 -0.2063053679 0 -2.2772527603 0.9761938688 -0.4774751784 0 1.3940043807 -1.3558983137 0.0785707915 0 1.168567495 2.0375984812 0.5204574311 0 -1.1375917524 0.5038533016 1.5624274221 0 1.8406794876 0.6673293963 -2.1694005543 0 1.5123816657 1.3642027612 -1.5592954981 0 1.8540748791 1.0213685511 1.9499599366 0 0.9401267841 0.819161864 2.2406787306 0 1.0360693132 0.1640764306 -2.373273874 0 2.0854072737 0.2800745567 1.3521845844 0 0.6802323332 2.3502734922 -0.2686001702 0 -0.1122132107 1.7754135144 -0.2798005867 0 2.3070220895 -1.0260190933 0.0500643389 0 2.3058184616 -0.4556367104 -0.746757095 0 -0.858323909 0.5351665117 2.503075906 0 -0.9938354466 -0.3628003463 2.8295930763