Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF67 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3711,1.5603,1.4705;1.3321,1.2113,1.4259;.2289,2.0137,.5621;2.678,-.2774,1.2005;1.2817,-.822,-2.7373;.4664,-.814,-2.2145;-1.0409,-.4808,1.4472;-.2538,.7098,1.4817;1.7404,-1.6144,-2.439;-2.0008,-.2564,1.483;2.7578,.6807,1.1293;2.8012,.853,.1626;-3.6903,.0533,1.5179;-3.8953,.4161,.6496;-4.0793,-.8276,1.5011;.1954,2.5728,-.872;1.0372,2.1956,-1.2172;-.4947,2.0726,-1.3227;2.4802,1.2594,-1.5347;2.1122,.4822,-2.0216;3.1608,1.6381,-2.1004;-.7166,-1.3793,.3558;-1.5019,-2.5375,.3824;-.9272,-.7504,-.9069;.6371,-1.725,.4553; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071875/Gau-33484.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071875/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF67 #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 7H2O-BF3/ CONF67 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0234 1.0252 1.0554 1.5499 1.5396 0.9641 0.9685 0.963 1.7038 1.4277 0.9865 1.4504 1.718 0.9829 1.7745 0.9631 0.9631 0.9849 0.9642 1.7491 0.9882 0.9627 1.3996 1.4263 1.4006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 104.0336 106.3604 106.4847 103.9193 100.2097 105.5225 110.2395 114.3035 112.6962 104.4748 99.7146 104.5051 105.0059 103.4129 104.0568 99.7202 105.2243 104.4272 95.6376 111.0134 121.6196 101.7214 118.6487 106.4401 111.8961 111.0991 108.3948 107.3835 109.6796 108.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 7 11 16 5 1 1 1 7 11 16 5 2 3 8 10 12 17 20 2 3 8 10 12 17 20 11 16 7 13 19 19 19 11 16 7 13 19 19 19 5 9 4 18 3 2 4 5 9 4 18 3 2 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8443 176.9854 181.214 166.8665 168.1013 177.2238 176.6406 184.7372 181.7884 177.2439 182.5301 174.34 187.8482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 21 -179.7276 -51.6665 -70.081 57.9801 -118.2806 -11.4193 -8.0035 98.8578 10.0389 117.0146 -100.2405 6.7351 64.3992 -34.245 -158.7753 -42.5529 -141.1971 94.2726 72.2973 -179.2493 -56.9542 51.4993 179.046 -60.94 57.9719 -54.0617 65.9524 -175.1357 12.1306 -90.8454 139.3297 117.5408 14.5647 -115.2602 -11.4833 100.2837 -141.7413 -117.6597 -5.8927 112.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 804.1376851961 25 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= 326 RedAO= T EigKep= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00183 0.00210 0.00253 0.00375 0.00512 0.00622 0.00874 0.01080 0.01219 0.01406 0.01707 0.02017 0.02174 0.02436 0.02518 0.02816 0.03481 0.03839 0.03890 0.04524 0.04578 0.05331 0.05457 0.05785 0.05958 0.06385 0.06611 0.06875 0.07067 0.07187 0.07806 0.07942 0.08250 0.09496 0.10363 0.10663 0.11465 0.12135 0.12465 0.14001 0.14884 0.15416 0.16020 0.16237 0.22147 0.23736 0.25017 0.28989 0.36171 0.38943 0.40081 0.41584 0.42290 0.43942 0.45695 0.48610 0.49358 0.49902 0.50180 0.53273 0.54598 0.54772 0.54837 0.54922 0.54968 0.56090 0.72106 4.89990 -1.22688966e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.92589 1.92602 1.97666 3.00095 2.97996 1.83759 1.84145 1.82463 3.30664 2.77832 1.85942 2.72423 3.33065 1.85717 3.41314 1.82589 1.82619 1.86219 1.82589 3.35499 1.86536 1.82379 2.66809 2.72422 2.69498 1.81086 1.81284 1.87293 1.83048 1.75487 1.92231 1.93567 1.98711 1.95533 1.68701 1.73412 1.82232 1.89691 1.86004 1.82457 1.76276 1.90267 1.83871 1.65737 1.77724 2.15517 1.83651 2.12852 1.86151 1.95887 1.94367 1.90329 1.87914 1.90496 1.87157 2.92928 3.01863 3.02319 3.15629 2.93079 2.94012 2.99984 3.19913 3.25937 3.14109 3.13987 3.25276 3.11217 3.29094 -3.02074 -0.78877 -1.13357 1.09840 -1.81467 0.01697 0.09635 1.92799 0.16913 2.07996 -1.70994 0.20089 0.96153 -0.72031 -3.01981 -0.93599 -2.61783 1.36585 1.12699 3.08474 -1.12066 0.83709 -3.10156 -0.99329 1.06864 -0.88747 1.22079 -3.00046 -0.00092 -1.84511 2.32474 1.69455 -0.14964 -2.26297 -0.11244 1.67693 -2.44116 -2.05380 -0.26443 1.90066 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00003 0.00004 -0.00007 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00002 -0.00000 -0.00000 -0.00007 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00006 -0.00002 0.00006 -0.00002 0.00012 -0.00003 -0.00003 0.00002 -0.00005 -0.00009 0.00001 -0.00009 -0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00004 0.00000 0.00005 -0.00011 0.00015 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00007 0.00004 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00006 -0.00004 0.00023 0.00040 0.00002 0.00003 0.00001 0.00018 0.00016 0.00004 -0.00001 -0.00066 0.00002 -0.00027 -0.00000 0.00000 -0.00001 -0.00000 -0.00008 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00001 -0.00003 -0.00015 -0.00005 -0.00004 -0.00004 -0.00006 0.00035 0.00003 -0.00020 -0.00006 0.00006 0.00011 -0.00001 0.00001 -0.00003 0.00007 0.00002 -0.00020 0.00005 0.00024 0.00013 -0.00022 0.00004 -0.00002 0.00007 -0.00001 -0.00005 0.00007 -0.00006 -0.00004 -0.00029 -0.00009 0.00010 0.00038 0.00021 0.00011 -0.00016 -0.00017 0.00015 -0.00000 -0.00000 0.00044 0.00021 0.00001 0.00026 -0.00009 0.00016 -0.00016 -0.00013 -0.00033 -0.00031 0.00016 0.00014 0.00030 0.00028 -0.00021 -0.00002 0.00023 -0.00014 0.00005 0.00030 -0.00009 -0.00003 -0.00057 -0.00051 -0.00007 -0.00010 -0.00014 0.00016 0.00013 0.00009 -0.00018 -0.00029 -0.00050 -0.00034 -0.00046 -0.00067 0.00019 0.00023 0.00026 0.00002 0.00006 0.00009 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00005 0.00000 0.00008 0.00000 -0.00000 0.00004 0.00001 0.00007 0.00003 0.00002 0.00006 -0.00004 -0.00004 -0.00004 0.00002 0.00015 -0.00002 -0.00000 -0.00015 0.00004 0.00004 -0.00016 -0.00009 0.00014 0.00017 -0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00007 0.00004 -0.00004 -0.00006 -0.00002 0.00009 0.00028 0.00015 -0.00001 0.00005 -0.00003 0.00037 -0.00013 -0.00001 0.00004 0.00004 0.00006 0.00005 0.00007 -0.00027 -0.00026 -0.00022 -0.00020 0.00014 0.00012 0.00014 0.00012 -0.00020 -0.00006 -0.00009 -0.00028 -0.00014 -0.00017 0.00014 0.00026 0.00004 0.00016 -0.00002 0.00000 -0.00007 0.00001 0.00004 -0.00003 0.00018 0.00004 0.00010 0.00014 -0.00000 0.00006 -0.00013 -0.00023 -0.00021 -0.00017 -0.00027 -0.00025 -0.00000 -0.00006 -0.00005 0.00025 0.00041 0.00002 0.00003 0.00001 0.00015 0.00017 0.00005 -0.00006 -0.00071 0.00000 -0.00022 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00002 -0.00000 -0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00011 -0.00004 0.00003 -0.00001 -0.00004 0.00040 -0.00002 -0.00024 -0.00011 0.00008 0.00026 -0.00002 0.00001 -0.00018 0.00011 0.00006 -0.00036 -0.00004 0.00038 0.00030 -0.00023 -0.00001 -0.00001 0.00011 -0.00003 -0.00006 0.00011 -0.00012 -0.00000 -0.00033 -0.00015 0.00008 0.00046 0.00049 0.00026 -0.00017 -0.00012 0.00011 0.00037 -0.00013 0.00042 0.00025 0.00005 0.00032 -0.00004 0.00022 -0.00043 -0.00039 -0.00055 -0.00051 0.00030 0.00027 0.00044 0.00041 -0.00041 -0.00009 0.00014 -0.00042 -0.00009 0.00013 0.00005 0.00024 -0.00054 -0.00035 -0.00009 -0.00010 -0.00021 0.00018 0.00017 0.00006 0.00000 -0.00026 -0.00040 -0.00020 -0.00046 -0.00061 0.00006 -0.00000 0.00005 -0.00014 -0.00020 -0.00016 1.92588 1.92597 1.97661 3.00120 2.98037 1.83761 1.84149 1.82465 3.30679 2.77849 1.85947 2.72417 3.32994 1.85717 3.41292 1.82588 1.82618 1.86218 1.82588 3.35494 1.86534 1.82379 2.66806 2.72427 2.69500 1.81086 1.81281 1.87282 1.83045 1.75490 1.92231 1.93563 1.98751 1.95532 1.68676 1.73401 1.82240 1.89718 1.86001 1.82457 1.76258 1.90278 1.83877 1.65701 1.77720 2.15555 1.83680 2.12829 1.86151 1.95886 1.94378 1.90326 1.87907 1.90507 1.87144 2.92928 3.01831 3.02303 3.15637 2.93125 2.94060 3.00010 3.19896 3.25925 3.14120 3.14024 3.25263 3.11259 3.29120 -3.02068 -0.78845 -1.13361 1.09862 -1.81510 0.01658 0.09580 1.92748 0.16944 2.08023 -1.70949 0.20130 0.96112 -0.72039 -3.01967 -0.93641 -2.61793 1.36598 1.12704 3.08498 -1.12120 0.83674 -3.10165 -0.99339 1.06843 -0.88730 1.22096 -3.00040 -0.00092 -1.84537 2.32433 1.69435 -0.15010 -2.26359 -0.11238 1.67693 -2.44112 -2.05394 -0.26464 1.90050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.001208 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.055539e-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 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0191 1.0192 1.046 1.588 1.5769 0.9724 0.9745 0.9656 1.7498 1.4702 0.984 1.4416 1.7625 0.9828 1.8062 0.9662 0.9664 0.9854 0.9662 1.7754 0.9871 0.9651 1.4119 1.4416 1.4261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 103.7549 103.8679 107.311 104.8788 100.5466 110.1405 110.9058 113.853 112.0324 96.6585 99.3579 104.4115 108.6852 106.5722 104.54 100.9986 109.015 105.3505 94.9603 101.8283 123.4823 105.224 121.9554 106.6568 112.2348 111.3642 109.0504 107.6666 109.146 107.2329 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 7 11 16 5 1 1 1 7 11 16 2 3 8 10 12 17 20 2 3 8 10 12 17 11 16 7 13 19 19 19 11 16 7 13 19 19 5 9 4 18 3 2 4 5 9 4 18 3 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8356 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 172.9549 173.2158 180.8422 167.9218 168.4562 171.8781 183.2967 186.7479 179.9711 179.9011 186.3695 178.3142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 -173.0755 -45.1933 -64.9488 62.9334 -103.973 0.9722 5.5205 110.4657 9.6907 119.1729 -97.9721 11.5101 55.0917 -41.2706 -173.0224 -53.6285 -149.9907 78.2574 64.5719 176.7427 -64.209 47.9618 -177.7061 -56.9115 61.2284 -50.8485 69.9461 -171.9139 -0.0528 -105.7169 133.1977 97.0907 -8.5735 -129.6589 -6.4424 96.0808 -139.8683 -117.6742 -15.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0253960024 PCM SMD-Coulomb. 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0.8267077 0.4933019 0.4273224 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.74781983e+00 -9.71546480e-02 -1.59545349e+00 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000782178 0.001983360 0.000095445 -0.002604464 0.000956566 0.000418763 0.000593888 -0.001039880 0.002624413 -0.000162005 -0.003234615 0.000664131 0.000462248 0.001098853 -0.002283587 -0.004217360 0.000025059 0.003255738 -0.001423606 0.000239296 0.002089082 0.000435346 -0.000393871 -0.000273836 0.001946817 -0.002976435 0.000225568 0.001679436 -0.001276323 -0.000587458 0.001981167 0.000888151 0.000962036 -0.000136229 0.000744662 -0.002005754 0.000273469 0.001615705 0.001935631 -0.000922033 0.002202410 -0.002968602 -0.001697168 -0.003312840 0.000886296 -0.000455702 0.002371214 -0.000624462 0.001643468 -0.000674200 -0.000082854 -0.002446456 -0.000741298 -0.001469714 0.000184427 0.001176555 0.001811566 0.000054857 -0.000462722 -0.000645369 0.001989264 0.001014920 -0.001512453 -0.001262187 0.005882928 0.005287323 -0.006578789 -0.008642170 0.000995874 -0.000041157 0.004560370 -0.008858167 0.009920592 -0.002005697 0.000060391 0.009920592 0.002713914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071911410956 -860.071912692715 -0.000001281759 -860.071912692091 0.000000000624 -860.071912707971 -0.000000015880 -860.071912708231 -0.000000000260 -860.071912708234 -0.000000000003 -860.071912708 6 8.572695503277e+02 -3.645520284620e+03 1.125365844392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15807.100S Tue Apr 25 10:10:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.746842 0.463851 0.478544 0.307240 -0.635457 0.329270 -0.980650 0.574272 0.304021 0.499071 -0.649537 0.400842 -0.625060 0.318130 0.318123 -0.655263 0.399964 0.309699 -0.795368 0.452590 0.349281 0.930958 -0.429586 -0.461040 -0.457051 -0.00000 -24.64340 -24.64194 -24.63680 -19.17298 -19.14052 -19.13622 -19.13347 -19.13219 -19.13100 -19.11541 -6.85220 -1.19454 -1.15229 -1.14907 -1.07875 -1.03104 -1.02900 -1.02263 -1.01875 -1.00870 -1.00020 -0.57579 -0.57234 -0.56040 -0.54937 -0.54118 -0.54084 -0.53832 -0.53737 -0.52197 -0.49679 -0.49205 -0.44256 -0.43825 -0.42439 -0.41984 -0.41624 -0.40945 -0.40636 -0.40254 -0.38762 -0.38589 -0.38353 -0.36797 -0.36011 -0.33650 -0.33357 -0.33271 -0.33191 -0.32856 -0.32127 -0.00658 0.01281 0.02623 0.03352 0.06150 0.06482 0.08334 0.09770 0.10215 0.10771 0.11843 0.13192 0.13510 0.14107 0.14733 0.15228 0.15896 0.16063 0.16521 0.17146 0.18030 0.18296 0.19455 0.19893 0.20420 0.21097 0.21278 0.22047 0.22771 0.23342 0.24001 0.24612 0.25644 0.25806 0.26295 0.26691 0.26982 0.27802 0.28180 0.28225 0.28618 0.29209 0.30427 0.30852 0.31120 0.31441 0.32204 0.33698 0.34901 0.36427 0.37640 0.38194 0.38610 0.39807 0.42539 0.43337 0.45487 0.46411 0.49466 0.49797 0.50205 0.50709 0.51785 0.52644 0.53123 0.53756 0.55614 0.56523 0.57170 0.57876 0.59448 0.60429 0.61321 0.62604 0.63975 0.65275 0.67028 0.67989 0.70775 0.77089 0.93947 0.95092 0.95959 0.96881 0.97021 0.97618 0.98002 0.99046 0.99845 1.00830 1.01837 1.01963 1.03109 1.04752 1.04944 1.06016 1.07382 1.08872 1.10382 1.12107 1.13138 1.14720 1.17221 1.21460 1.22643 1.24315 1.25392 1.26904 1.28436 1.29425 1.32028 1.32469 1.33659 1.34940 1.35723 1.36693 1.37246 1.37721 1.38974 1.40671 1.42211 1.42490 1.44378 1.45045 1.45792 1.46745 1.47837 1.48427 1.51355 1.53647 1.53918 1.57787 1.58867 1.59245 1.59814 1.60964 1.61898 1.63039 1.64144 1.65990 1.68623 1.70560 1.71279 1.73068 1.75312 1.77455 1.82314 1.83517 1.86133 1.97772 2.00439 2.01950 2.02745 2.04323 2.05836 2.07223 2.08554 2.18523 2.19994 2.21117 2.23464 2.26739 2.28943 2.31362 2.32821 2.35434 2.39914 2.43574 2.45782 2.49063 2.57002 2.57373 2.61144 2.62126 2.64639 2.71066 2.71722 2.73144 2.76636 2.79312 2.82091 2.85504 2.85841 2.90999 3.06662 3.08917 3.09239 3.10415 3.11068 3.12605 3.13580 3.13833 3.15166 3.15273 3.18070 3.21664 3.22316 3.28543 3.30703 3.31147 3.31334 3.31636 3.33391 3.34584 3.48865 3.51622 3.67050 3.68234 3.69302 3.71144 3.73519 3.78924 3.80309 3.81031 3.82734 3.84736 3.85188 3.85956 3.87054 3.87716 3.88390 3.90701 3.91562 3.92018 3.92315 3.93984 3.95298 3.97105 4.09456 4.22009 4.23424 4.36890 4.65092 4.66362 4.97658 4.99116 5.00385 5.00521 5.02266 5.05527 5.19106 5.31360 5.38178 5.38371 5.39294 5.43341 5.46477 5.59142 5.61725 5.63261 5.63888 5.65858 5.66705 5.68871 5.77339 6.30461 6.33407 6.37528 6.40944 6.43762 6.46188 6.51893 6.61628 6.66461 14.55322 49.86969 49.88022 49.89660 49.90478 49.92659 49.95770 49.98469 66.83926 66.85079 66.86106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706171 0.439840 0.490430 0.305195 -0.668658 0.333684 -0.954115 0.565309 0.312085 0.497723 -0.652147 0.389984 -0.634527 0.319599 0.320045 -0.660938 0.395083 0.309135 -0.773478 0.428305 0.353687 0.940950 -0.433669 -0.445816 -0.471536 -0.00000 -1.62197681e+00 -7.86500807e-01 -2.07875560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1227 -1.9991 -5.2837 6.9936 -48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751 18.2229 -11.1300 -7.0929 -10.7521 -7.8500 5.8751 -35.1239 38.1905 -31.8724 -23.1999 6.9949 -50.6502 33.4141 -16.7170 -1.3654 4.1724 -1176.2672 -915.9186 -579.1988 4.4650 -79.9009 -76.3911 -3.6402 -17.5683 60.5445 -521.4150 -383.6166 -261.5408 27.3604 -40.5602 -11.2210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0719127 5.99E-9 1.885E-5 16.161665,-9.7140618,-6.4476033,-1.4256161,-7.0753906,-2.5105715 C01 [X(B1F3H14O7)] 0.091168 1.752724 -2.1190243 0.000003101 0.000014821 -0.000020948 -0.000002732 -0.000007232 0.000000815 0.000014356 0.000012541 0.000000467 -0.000006780 -0.000006848 0.000019534 -0.000024523 0.000008144 -0.000003145 -0.000023091 -0.000005873 0.000024986 0.000023599 0.000001588 0.000001775 -0.000009202 0.000003201 0.000010243 0.000000108 -0.000013703 0.000011251 -0.000010124 0.000005462 -0.000000226 0.000021789 -0.000009831 -0.000017087 -0.000017594 0.000008551 0.000014458 0.000013560 0.000014074 -0.000015104 -0.000011151 0.000005945 0.000007435 0.000001112 0.000018142 0.000002762 -0.000004790 0.000002877 -0.000038430 0.000013475 0.000002052 0.000024697 0.000004215 0.000004079 -0.000003690 0.000018011 -0.000027520 0.000000602 0.000026990 -0.000018536 0.000016535 -0.000025370 0.000004537 -0.000025501 -0.000080338 -0.000016934 -0.000003514 0.000002929 0.000038303 0.000004760 0.000038352 -0.000045779 -0.000015647 0.000034100 0.000007938 0.000002974 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF67 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; Optimization 7H2O-BF3/ CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF67/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0191 1.0192 1.046 1.588 1.5769 0.9724 0.9745 0.9656 1.7498 1.4702 0.984 1.4416 1.7625 0.9828 1.8062 0.9662 0.9664 0.9854 0.9662 1.7754 0.9871 0.9651 1.4119 1.4416 1.4261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 103.7549 103.8679 107.311 104.8788 100.5466 110.1405 110.9058 113.853 112.0324 96.6585 99.3579 104.4115 108.6852 106.5722 104.54 100.9986 109.015 105.3505 94.9603 101.8283 123.4823 105.224 121.9554 106.6568 112.2348 111.3642 109.0504 107.6666 109.146 107.2329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 7 11 16 5 1 1 1 7 11 16 5 2 3 8 10 12 17 20 2 3 8 10 12 17 20 11 16 7 13 19 19 19 11 16 7 13 19 19 19 5 9 4 18 3 2 4 5 9 4 18 3 2 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.8356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9549 173.2158 180.8422 167.9218 168.4562 171.8781 183.2967 186.7479 179.9711 179.9011 186.3695 178.3142 188.5572 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 21 -173.0755 -45.1933 -64.9488 62.9334 -103.973 0.9722 5.5205 110.4657 9.6907 119.1729 -97.9721 11.5101 55.0917 -41.2706 -173.0224 -53.6285 -149.9907 78.2574 64.5719 176.7427 -64.209 47.9618 -177.7061 -56.9115 61.2284 -50.8485 69.9461 -171.9139 -0.0528 -105.7169 133.1977 97.0907 -8.5735 -129.6589 -6.4424 96.0808 -139.8683 -117.6742 -15.151 108.8999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00093 0.00144 0.00150 0.00184 0.00207 0.00369 0.00419 0.00514 0.00564 0.00704 0.00825 0.00847 0.00887 0.00953 0.01023 0.01062 0.01258 0.01331 0.01483 0.01656 0.01677 0.01805 0.01947 0.02044 0.02073 0.02337 0.02594 0.02626 0.02767 0.03099 0.03300 0.03537 0.03839 0.04319 0.05178 0.05412 0.06313 0.06459 0.06813 0.07243 0.07919 0.08003 0.08907 0.09620 0.15152 0.16502 0.18810 0.20287 0.24417 0.26208 0.28806 0.32947 0.35013 0.35499 0.37542 0.41953 0.44741 0.45211 0.45969 0.46258 0.47708 0.49197 0.52243 0.52394 0.52498 0.52546 0.52709 1.41603 Angle between quadratic step and forces= 80.65 degrees. 1 2 3 0.00265357 0.00001446 0.00000000 0.00000901 0.00000347 0.00000347 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.92589 1.92602 1.97666 3.00095 2.97996 1.83759 1.84145 1.82463 3.30664 2.77832 1.85942 2.72423 3.33065 1.85717 3.41314 1.82589 1.82619 1.86219 1.82589 3.35499 1.86536 1.82379 2.66809 2.72422 2.69498 1.81086 1.81284 1.87293 1.83048 1.75487 1.92231 1.93567 1.98711 1.95533 1.68701 1.73412 1.82232 1.89691 1.86004 1.82457 1.76276 1.90267 1.83871 1.65737 1.77724 2.15517 1.83651 2.12852 1.86151 1.95887 1.94367 1.90329 1.87914 1.90496 1.87157 2.92928 3.01863 3.02319 3.15629 2.93079 2.94012 2.99984 3.19913 3.25937 3.14109 3.13987 3.25276 3.11217 3.29094 -3.02074 -0.78877 -1.13357 1.09840 -1.81467 0.01697 0.09635 1.92799 0.16913 2.07996 -1.70994 0.20089 0.96153 -0.72031 -3.01981 -0.93599 -2.61783 1.36585 1.12699 3.08474 -1.12066 0.83709 -3.10156 -0.99329 1.06864 -0.88747 1.22079 -3.00046 -0.00092 -1.84511 2.32474 1.69455 -0.14964 -2.26297 -0.11244 1.67693 -2.44116 -2.05380 -0.26443 1.90066 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00003 0.00004 -0.00007 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00002 -0.00000 -0.00000 -0.00007 0.00001 -0.00000 0.00004 -0.00003 -0.00001 -0.00006 -0.00002 0.00006 -0.00002 0.00012 -0.00003 -0.00003 0.00002 -0.00005 -0.00009 0.00001 -0.00009 -0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00004 0.00000 0.00005 -0.00011 0.00015 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00007 0.00004 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00001 0.00018 0.00097 -0.00009 0.00001 0.00007 0.00000 -0.00086 -0.00062 0.00006 -0.00009 -0.00088 -0.00019 0.00148 -0.00002 -0.00001 0.00016 -0.00001 -0.00128 0.00005 -0.00000 -0.00017 0.00004 0.00016 0.00027 -0.00002 0.00005 -0.00002 0.00139 -0.00033 -0.00011 0.00170 0.00009 -0.00040 -0.00033 0.00016 0.00243 0.00019 -0.00001 -0.00115 0.00008 0.00007 -0.00002 0.00037 0.00746 -0.00094 -0.00668 -0.00010 0.00002 0.00018 -0.00008 -0.00012 0.00013 -0.00013 -0.00006 -0.00025 0.00054 0.00034 -0.00055 0.00153 0.00149 0.00016 -0.00025 -0.00022 0.00087 0.00087 0.00019 -0.00003 0.00000 0.00150 0.00046 0.00196 -0.00059 -0.00052 -0.00049 -0.00042 0.00103 0.00057 0.00100 0.00054 -0.00170 -0.00180 0.00793 -0.00248 -0.00258 0.00715 0.00158 0.00293 -0.00097 0.00039 -0.00340 -0.00342 -0.00351 -0.00206 -0.00208 -0.00217 0.00064 0.00162 -0.00356 0.00007 0.00105 -0.00413 -0.00089 -0.00043 -0.00717 -0.00089 -0.00043 -0.00717 -0.00018 0.00002 0.00018 0.00097 -0.00009 0.00001 0.00007 0.00000 -0.00086 -0.00062 0.00006 -0.00009 -0.00088 -0.00019 0.00148 -0.00002 -0.00001 0.00016 -0.00001 -0.00128 0.00005 -0.00000 -0.00017 0.00004 0.00016 0.00027 -0.00002 0.00005 -0.00002 0.00139 -0.00033 -0.00011 0.00170 0.00009 -0.00040 -0.00033 0.00016 0.00243 0.00019 -0.00001 -0.00115 0.00009 0.00007 -0.00001 0.00037 0.00747 -0.00094 -0.00669 -0.00013 0.00002 0.00018 -0.00008 -0.00012 0.00013 -0.00013 -0.00007 -0.00025 0.00054 0.00034 -0.00055 0.00153 0.00149 0.00016 -0.00025 -0.00022 0.00087 0.00087 0.00019 -0.00003 0.00000 0.00150 0.00046 0.00196 -0.00059 -0.00052 -0.00049 -0.00042 0.00103 0.00057 0.00100 0.00054 -0.00170 -0.00179 0.00793 -0.00248 -0.00258 0.00715 0.00158 0.00293 -0.00097 0.00039 -0.00340 -0.00342 -0.00351 -0.00206 -0.00208 -0.00217 0.00064 0.00163 -0.00356 0.00007 0.00106 -0.00413 -0.00089 -0.00044 -0.00716 -0.00089 -0.00043 -0.00716 1.92571 1.92604 1.97685 3.00192 2.97988 1.83761 1.84152 1.82463 3.30577 2.77770 1.85947 2.72414 3.32977 1.85698 3.41462 1.82587 1.82618 1.86234 1.82587 3.35371 1.86540 1.82379 2.66792 2.72426 2.69514 1.81114 1.81282 1.87298 1.83046 1.75625 1.92198 1.93556 1.98881 1.95542 1.68660 1.73379 1.82248 1.89934 1.86022 1.82455 1.76161 1.90276 1.83879 1.65736 1.77761 2.16264 1.83556 2.12184 1.86138 1.95888 1.94386 1.90320 1.87901 1.90509 1.87144 2.92922 3.01838 3.02373 3.15663 2.93024 2.94165 3.00133 3.19929 3.25912 3.14087 3.14073 3.25364 3.11236 3.29092 -3.02073 -0.78727 -1.13311 1.10036 -1.81526 0.01645 0.09586 1.92757 0.17016 2.08052 -1.70894 0.20143 0.95983 -0.72210 -3.01188 -0.93848 -2.62041 1.37300 1.12857 3.08767 -1.12162 0.83748 -3.10496 -0.99671 1.06512 -0.88953 1.21871 -3.00264 -0.00028 -1.84348 2.32118 1.69462 -0.14858 -2.26711 -0.11334 1.67649 -2.44833 -2.05469 -0.26487 1.89350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.011910 0.002655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.755768e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8270413042 25 25 25 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) -0.0254208191 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.019135 0.000000 1.019207 1.603548 0.000000 2.818723 1.955899 3.222699 0.000000 4.949750 4.571083 4.554272 3.666936 0.000000 4.356237 4.096976 4.027344 3.322653 0.974455 0.000000 2.511945 2.869178 2.989562 3.254237 4.831232 3.934392 0.000000 1.046005 1.625970 1.663538 2.812587 4.789174 4.042418 1.470223 0.000000 5.394992 4.886569 5.149871 3.609113 0.965554 1.537872 5.117455 5.189587 0.000000 3.043027 3.621831 3.376024 4.208399 5.372469 4.432651 0.983961 2.040135 5.748141 0.000000 2.592316 1.588032 2.944657 0.972413 4.070170 3.842867 3.765405 2.943569 4.122020 4.674108 0.000000 2.881539 1.998805 2.887499 1.545032 3.455973 3.397283 4.184703 3.315352 3.612613 5.024393 0.982772 0.000000 4.413589 5.176639 4.559177 5.945601 6.613127 5.662558 2.746395 3.555581 7.089528 1.762503 6.364248 6.637703 0.000000 4.575146 5.373697 4.503056 6.198251 6.392544 5.476880 3.193804 3.815881 6.969900 2.265203 6.572918 6.707819 0.966220 0.000000 5.167977 5.838655 5.348762 6.357385 6.857922 5.890643 3.157585 4.230428 7.257932 2.238729 6.888116 7.181794 0.966377 1.528496 0.000000 2.587359 2.908189 1.576928 4.106494 4.178570 3.860565 4.159221 3.089536 4.966249 4.414841 3.790982 3.311140 5.335807 5.001333 6.102035 0.000000 2.882420 2.856708 2.012638 3.656128 3.494928 3.356445 4.407480 3.392901 4.243131 4.827486 3.314069 2.639832 5.942065 5.652202 6.632092 0.985427 0.000000 3.065868 3.485361 2.100748 4.484033 3.952953 3.549034 4.055589 3.275798 4.819217 4.160072 4.357966 3.881909 4.888168 4.423884 5.599163 0.966217 1.552014 0.000000 3.766331 3.238477 3.250778 3.103770 2.723652 2.991976 5.048528 4.209775 3.204918 5.700988 2.770894 1.806155 7.078539 6.899292 7.638953 2.747690 1.775384 3.177228 0.000000 4.142408 3.648749 3.653715 3.136562 1.749798 2.153030 4.922807 4.356701 2.271029 5.556869 3.106479 2.228782 6.913998 6.712035 7.371350 3.156562 2.246497 3.312258 0.987104 0.000000 4.611320 4.053808 4.070717 3.874316 3.240390 3.716414 6.010636 5.133515 3.648228 6.662079 3.451382 2.473245 8.015587 7.802296 8.583986 3.398641 2.428402 3.859110 0.965110 1.565872 0.000000 3.325300 3.357207 3.583255 2.959782 3.757810 2.838763 1.441599 2.440073 3.923920 2.027466 3.716194 3.972209 3.548342 3.811195 3.694971 4.402144 4.391377 4.174869 4.652487 4.265361 5.593329 0.000000 4.656618 4.731415 4.932513 4.158542 4.515918 3.611356 2.368975 3.692548 4.547818 2.556095 5.005307 5.288998 3.601537 3.944095 3.366357 5.686885 5.702350 5.326957 5.912798 5.395820 6.825116 1.411893 0.000000 3.517631 3.606890 3.351313 3.362368 2.772913 1.805337 2.381296 2.863514 3.226228 2.692746 3.961584 3.858110 3.871279 3.765774 4.106210 3.638162 3.576883 3.202408 3.945169 3.428810 4.849745 1.441598 2.303699 0.000000 3.476496 3.084212 3.868948 1.915855 3.525916 2.835913 2.335405 2.852804 3.407404 3.203868 2.844577 3.218454 4.869390 5.188386 5.034354 4.745633 4.481990 4.748881 4.237453 3.875495 5.109155 1.426121 2.312584 2.308716 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,-1.999,.9815;-.9041,-1.3976,1.479;-.6814,-2.1245,.0672;-1.2253,.4922,1.868;-1.9254,2.0042,-1.3985;-1.0246,1.6722,-1.2315;1.6817,-.4133,.7194;.5939,-1.3942,.8467;-2.0195,2.7693,-.8171;2.4077,-.7654,.1562;-1.8554,-.2369,1.9984;-2.4648,-.1739,1.23;3.7256,-1.3847,-.8368;3.3995,-1.5165,-1.7367;4.3712,-.6698,-.915;-1.5377,-2.154,-1.2567;-2.2117,-1.4625,-1.06;-1.0087,-1.7965,-1.9819;-3.2341,-.1677,-.4042;-2.877,.6665,-.7927;-4.189,-.1509,-.543;1.2439,.8897,.2852;2.3204,1.789,.1247;.5438,.8164,-.9729;.3321,1.4184,1.2459; 0.8267077 0.4933019 0.4273224 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 335 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071912708256 -860.071912708 1 8.572695483430e+02 -3.645520270605e+03 1.125365832362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 1.06D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.00D+00 1.58D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.75D-02 1.43D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.83D-05 8.49D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.55D-07 4.14D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-10 1.00D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-13 3.31D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.07D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.861 -0.030 91.239 -1.189 1.903 90.633 92.158 0.672 86.038 -1.231 1.974 85.620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4362.300S Tue Apr 25 10:19:33 2023 -24.64340 -24.64194 -24.63680 -19.17298 -19.14052 -19.13622 -19.13347 -19.13219 -19.13100 -19.11541 -6.85220 -1.19454 -1.15229 -1.14907 -1.07875 -1.03104 -1.02900 -1.02263 -1.01875 -1.00870 -1.00020 -0.57579 -0.57234 -0.56040 -0.54937 -0.54118 -0.54084 -0.53832 -0.53737 -0.52197 -0.49679 -0.49205 -0.44256 -0.43825 -0.42439 -0.41984 -0.41624 -0.40945 -0.40636 -0.40254 -0.38762 -0.38589 -0.38353 -0.36797 -0.36011 -0.33650 -0.33357 -0.33271 -0.33191 -0.32856 -0.32127 -0.00658 0.01281 0.02623 0.03352 0.06150 0.06482 0.08334 0.09770 0.10215 0.10771 0.11843 0.13192 0.13510 0.14107 0.14733 0.15228 0.15896 0.16063 0.16521 0.17146 0.18030 0.18296 0.19455 0.19893 0.20420 0.21097 0.21278 0.22047 0.22771 0.23342 0.24001 0.24612 0.25644 0.25806 0.26295 0.26691 0.26982 0.27802 0.28180 0.28225 0.28618 0.29209 0.30427 0.30852 0.31120 0.31441 0.32204 0.33698 0.34901 0.36427 0.37640 0.38194 0.38610 0.39807 0.42539 0.43337 0.45487 0.46411 0.49466 0.49797 0.50205 0.50709 0.51785 0.52644 0.53123 0.53756 0.55614 0.56523 0.57170 0.57876 0.59448 0.60429 0.61321 0.62604 0.63975 0.65275 0.67028 0.67989 0.70775 0.77089 0.93947 0.95092 0.95959 0.96881 0.97021 0.97618 0.98002 0.99046 0.99845 1.00830 1.01837 1.01963 1.03109 1.04752 1.04944 1.06016 1.07382 1.08872 1.10382 1.12107 1.13138 1.14720 1.17221 1.21460 1.22643 1.24315 1.25392 1.26904 1.28436 1.29425 1.32028 1.32469 1.33659 1.34940 1.35723 1.36693 1.37246 1.37721 1.38974 1.40671 1.42211 1.42490 1.44378 1.45045 1.45792 1.46745 1.47837 1.48427 1.51355 1.53647 1.53918 1.57787 1.58867 1.59245 1.59814 1.60964 1.61898 1.63039 1.64144 1.65990 1.68623 1.70560 1.71279 1.73068 1.75312 1.77455 1.82314 1.83517 1.86133 1.97772 2.00439 2.01950 2.02745 2.04323 2.05836 2.07223 2.08554 2.18523 2.19994 2.21117 2.23464 2.26739 2.28943 2.31362 2.32821 2.35434 2.39914 2.43574 2.45782 2.49063 2.57002 2.57373 2.61144 2.62126 2.64639 2.71066 2.71722 2.73144 2.76636 2.79312 2.82091 2.85504 2.85841 2.90999 3.06662 3.08917 3.09239 3.10415 3.11068 3.12605 3.13580 3.13833 3.15166 3.15273 3.18070 3.21664 3.22316 3.28543 3.30703 3.31147 3.31334 3.31636 3.33391 3.34584 3.48865 3.51622 3.67050 3.68234 3.69302 3.71144 3.73519 3.78924 3.80309 3.81031 3.82734 3.84736 3.85188 3.85956 3.87054 3.87716 3.88390 3.90701 3.91562 3.92018 3.92315 3.93984 3.95298 3.97105 4.09456 4.22009 4.23424 4.36890 4.65092 4.66362 4.97658 4.99116 5.00385 5.00521 5.02266 5.05527 5.19106 5.31360 5.38178 5.38371 5.39294 5.43341 5.46477 5.59142 5.61725 5.63261 5.63888 5.65858 5.66705 5.68871 5.77339 6.30461 6.33407 6.37528 6.40944 6.43762 6.46188 6.51893 6.61628 6.66461 14.55322 49.86969 49.88022 49.89660 49.90478 49.92659 49.95770 49.98469 66.83926 66.85079 66.86106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706171 0.439840 0.490430 0.305195 -0.668658 0.333684 -0.954115 0.565309 0.312085 0.497723 -0.652147 0.389984 -0.634527 0.319599 0.320045 -0.660937 0.395083 0.309135 -0.773478 0.428305 0.353687 0.940951 -0.433669 -0.445816 -0.471536 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.789407 -0.022888 -0.456393 0.043033 0.005117 0.043280 0.008514 0.940951 -0.433669 -0.445816 -0.471536 -0.00000 -1.62197692e+00 -7.86500601e-01 -2.07875568e+00 9.78606124e+01 -2.97044874e-02 9.12388866e+01 -1.18903956e+00 1.90262975e+00 9.06328316e+01 -7.7735 -0.0009 -0.0001 0.0006 6.9084 15.8532 20.7275 37.4689 41.1069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2534 37.4596 40.9453 45.7093 54.9489 61.6816 77.7520 88.0925 110.6918 116.4990 137.4938 166.1371 180.0066 186.9741 207.5767 239.5616 251.0092 258.7512 261.7942 266.8825 274.8760 294.3814 300.2578 314.3620 350.4656 362.1361 388.5931 400.5197 480.0003 500.3261 502.7569 510.1116 526.3661 597.9568 616.4592 669.7412 739.2146 770.2123 788.6311 800.1964 887.5459 898.2016 927.9981 951.5025 997.5077 1033.0492 1253.1567 1401.1012 1593.0372 1597.7650 1610.5276 1633.5744 1660.8452 1730.6072 1797.1026 2271.0637 2703.5417 2866.8656 3331.5729 3398.9637 3403.4145 3466.4304 3634.5667 3697.2978 3776.0939 3818.2981 3827.7081 3831.1110 3853.0185 4.5248 5.3590 8.9230 5.4567 7.6555 5.6597 4.8283 5.7587 1.2258 4.9644 6.4385 6.1179 2.9936 5.2051 6.0127 5.8712 4.6591 1.1636 1.0967 3.9148 1.5125 1.2858 6.2761 1.1057 2.5629 1.5838 4.0017 1.2604 1.1337 3.3257 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-0.000003139 -0.000023089 -0.000005875 0.000024986 0.000023591 0.000001567 0.000001712 -0.000009232 0.000003160 0.000010250 0.000000100 -0.000013694 0.000011248 -0.000010090 0.000005453 -0.000000222 0.000021804 -0.000009818 -0.000017062 -0.000017594 0.000008562 0.000014433 0.000013557 0.000014081 -0.000015098 -0.000011154 0.000005950 0.000007432 0.000001111 0.000018131 0.000002758 -0.000004785 0.000002852 -0.000038435 0.000013455 0.000002066 0.000024703 0.000004228 0.000004087 -0.000003684 0.000018014 -0.000027513 0.000000616 0.000026982 -0.000018552 0.000016527 -0.000025363 0.000004541 -0.000025504 -0.000080290 -0.000016935 -0.000003491 0.000002952 0.000038337 0.000004758 0.000038355 -0.000045796 -0.000015610 0.000034020 0.000007963 0.000002965 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8270413042 25 25 25 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) -0.0254208191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019135 0.000000 1.019207 1.603548 0.000000 2.818723 1.955899 3.222699 0.000000 4.949750 4.571083 4.554272 3.666936 0.000000 4.356237 4.096976 4.027344 3.322653 0.974455 0.000000 2.511945 2.869178 2.989562 3.254237 4.831232 3.934392 0.000000 1.046005 1.625970 1.663538 2.812587 4.789174 4.042418 1.470223 0.000000 5.394992 4.886569 5.149871 3.609113 0.965554 1.537872 5.117455 5.189587 0.000000 3.043027 3.621831 3.376024 4.208399 5.372469 4.432651 0.983961 2.040135 5.748141 0.000000 2.592316 1.588032 2.944657 0.972413 4.070170 3.842867 3.765405 2.943569 4.122020 4.674108 0.000000 2.881539 1.998805 2.887499 1.545032 3.455973 3.397283 4.184703 3.315352 3.612613 5.024393 0.982772 0.000000 4.413589 5.176639 4.559177 5.945601 6.613127 5.662558 2.746395 3.555581 7.089528 1.762503 6.364248 6.637703 0.000000 4.575146 5.373697 4.503056 6.198251 6.392544 5.476880 3.193804 3.815881 6.969900 2.265203 6.572918 6.707819 0.966220 0.000000 5.167977 5.838655 5.348762 6.357385 6.857922 5.890643 3.157585 4.230428 7.257932 2.238729 6.888116 7.181794 0.966377 1.528496 0.000000 2.587359 2.908189 1.576928 4.106494 4.178570 3.860565 4.159221 3.089536 4.966249 4.414841 3.790982 3.311140 5.335807 5.001333 6.102035 0.000000 2.882420 2.856708 2.012638 3.656128 3.494928 3.356445 4.407480 3.392901 4.243131 4.827486 3.314069 2.639832 5.942065 5.652202 6.632092 0.985427 0.000000 3.065868 3.485361 2.100748 4.484033 3.952953 3.549034 4.055589 3.275798 4.819217 4.160072 4.357966 3.881909 4.888168 4.423884 5.599163 0.966217 1.552014 0.000000 3.766331 3.238477 3.250778 3.103770 2.723652 2.991976 5.048528 4.209775 3.204918 5.700988 2.770894 1.806155 7.078539 6.899292 7.638953 2.747690 1.775384 3.177228 0.000000 4.142408 3.648749 3.653715 3.136562 1.749798 2.153030 4.922807 4.356701 2.271029 5.556869 3.106479 2.228782 6.913998 6.712035 7.371350 3.156562 2.246497 3.312258 0.987104 0.000000 4.611320 4.053808 4.070717 3.874316 3.240390 3.716414 6.010636 5.133515 3.648228 6.662079 3.451382 2.473245 8.015587 7.802296 8.583986 3.398641 2.428402 3.859110 0.965110 1.565872 0.000000 3.325300 3.357207 3.583255 2.959782 3.757810 2.838763 1.441599 2.440073 3.923920 2.027466 3.716194 3.972209 3.548342 3.811195 3.694971 4.402144 4.391377 4.174869 4.652487 4.265361 5.593329 0.000000 4.656618 4.731415 4.932513 4.158542 4.515918 3.611356 2.368975 3.692548 4.547818 2.556095 5.005307 5.288998 3.601537 3.944095 3.366357 5.686885 5.702350 5.326957 5.912798 5.395820 6.825116 1.411893 0.000000 3.517631 3.606890 3.351313 3.362368 2.772913 1.805337 2.381296 2.863514 3.226228 2.692746 3.961584 3.858110 3.871279 3.765774 4.106210 3.638162 3.576883 3.202408 3.945169 3.428810 4.849745 1.441598 2.303699 0.000000 3.476496 3.084212 3.868948 1.915855 3.525916 2.835913 2.335405 2.852804 3.407404 3.203868 2.844577 3.218454 4.869390 5.188386 5.034354 4.745633 4.481990 4.748881 4.237453 3.875495 5.109155 1.426121 2.312584 2.308716 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,-1.999,.9815;-.9041,-1.3976,1.479;-.6814,-2.1245,.0672;-1.2253,.4922,1.868;-1.9254,2.0042,-1.3985;-1.0246,1.6722,-1.2315;1.6817,-.4133,.7194;.5939,-1.3942,.8467;-2.0195,2.7693,-.8171;2.4077,-.7654,.1562;-1.8554,-.2369,1.9984;-2.4648,-.1739,1.23;3.7256,-1.3847,-.8368;3.3995,-1.5165,-1.7367;4.3712,-.6698,-.915;-1.5377,-2.154,-1.2567;-2.2117,-1.4625,-1.06;-1.0087,-1.7965,-1.9819;-3.2341,-.1677,-.4042;-2.877,.6665,-.7927;-4.189,-.1509,-.543;1.2439,.8897,.2852;2.3204,1.789,.1247;.5438,.8164,-.9729;.3321,1.4184,1.2459; 0.8267077 0.4933019 0.4273224 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071912708249 -860.071912708 1 8.572695502575e+02 -3.645520269054e+03 1.125365828897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT68.700S Tue Apr 25 10:19:42 2023 -24.64340 -24.64194 -24.63680 -19.17298 -19.14052 -19.13622 -19.13347 -19.13219 -19.13100 -19.11541 -6.85220 -1.19454 -1.15229 -1.14907 -1.07875 -1.03104 -1.02900 -1.02263 -1.01875 -1.00870 -1.00020 -0.57579 -0.57234 -0.56040 -0.54937 -0.54118 -0.54084 -0.53832 -0.53737 -0.52197 -0.49679 -0.49205 -0.44256 -0.43825 -0.42439 -0.41984 -0.41624 -0.40945 -0.40636 -0.40254 -0.38762 -0.38589 -0.38353 -0.36797 -0.36011 -0.33650 -0.33357 -0.33271 -0.33191 -0.32856 -0.32127 -0.00658 0.01281 0.02623 0.03352 0.06150 0.06482 0.08334 0.09770 0.10215 0.10771 0.11843 0.13192 0.13510 0.14107 0.14733 0.15228 0.15896 0.16063 0.16521 0.17146 0.18030 0.18296 0.19455 0.19893 0.20420 0.21097 0.21278 0.22047 0.22771 0.23342 0.24001 0.24612 0.25644 0.25806 0.26295 0.26691 0.26982 0.27802 0.28180 0.28225 0.28618 0.29209 0.30427 0.30852 0.31120 0.31441 0.32204 0.33698 0.34901 0.36427 0.37640 0.38194 0.38610 0.39807 0.42539 0.43337 0.45487 0.46411 0.49466 0.49797 0.50205 0.50709 0.51785 0.52644 0.53123 0.53756 0.55614 0.56523 0.57170 0.57876 0.59448 0.60429 0.61321 0.62604 0.63975 0.65275 0.67028 0.67989 0.70775 0.77089 0.93947 0.95092 0.95959 0.96881 0.97021 0.97618 0.98002 0.99046 0.99845 1.00830 1.01837 1.01963 1.03109 1.04752 1.04944 1.06016 1.07382 1.08872 1.10382 1.12107 1.13138 1.14720 1.17221 1.21460 1.22643 1.24315 1.25392 1.26904 1.28436 1.29425 1.32028 1.32469 1.33659 1.34940 1.35723 1.36693 1.37246 1.37721 1.38974 1.40671 1.42211 1.42490 1.44378 1.45045 1.45792 1.46745 1.47837 1.48427 1.51355 1.53647 1.53918 1.57787 1.58867 1.59245 1.59814 1.60964 1.61898 1.63039 1.64144 1.65990 1.68623 1.70560 1.71279 1.73068 1.75312 1.77455 1.82314 1.83517 1.86133 1.97772 2.00439 2.01950 2.02745 2.04323 2.05836 2.07223 2.08554 2.18523 2.19994 2.21117 2.23464 2.26739 2.28943 2.31362 2.32821 2.35434 2.39914 2.43574 2.45782 2.49063 2.57002 2.57373 2.61144 2.62126 2.64639 2.71066 2.71722 2.73144 2.76636 2.79312 2.82091 2.85504 2.85841 2.90999 3.06662 3.08917 3.09239 3.10415 3.11068 3.12605 3.13580 3.13833 3.15166 3.15273 3.18070 3.21664 3.22316 3.28543 3.30703 3.31147 3.31334 3.31636 3.33391 3.34584 3.48865 3.51622 3.67050 3.68234 3.69302 3.71144 3.73519 3.78924 3.80309 3.81031 3.82734 3.84736 3.85188 3.85956 3.87054 3.87716 3.88390 3.90701 3.91562 3.92018 3.92315 3.93984 3.95298 3.97105 4.09456 4.22009 4.23424 4.36890 4.65092 4.66362 4.97658 4.99116 5.00385 5.00521 5.02266 5.05527 5.19106 5.31360 5.38178 5.38371 5.39294 5.43341 5.46477 5.59142 5.61725 5.63261 5.63888 5.65858 5.66705 5.68871 5.77339 6.30461 6.33407 6.37528 6.40944 6.43762 6.46188 6.51893 6.61628 6.66461 14.55322 49.86969 49.88022 49.89660 49.90478 49.92659 49.95770 49.98469 66.83926 66.85079 66.86106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706171 0.439840 0.490430 0.305195 -0.668658 0.333684 -0.954115 0.565309 0.312085 0.497723 -0.652147 0.389984 -0.634527 0.319599 0.320045 -0.660938 0.395083 0.309135 -0.773478 0.428305 0.353687 0.940950 -0.433669 -0.445816 -0.471536 -0.00000 -4.1227 -1.9991 -5.2837 6.9936 -48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751 18.2229 -11.1300 -7.0929 -10.7521 -7.8500 5.8751 -35.1239 38.1905 -31.8724 -23.1999 6.9949 -50.6502 33.4141 -16.7170 -1.3654 4.1724 -1176.2673 -915.9186 -579.1988 4.4650 -79.9009 -76.3911 -3.6402 -17.5683 60.5445 -521.4150 -383.6166 -261.5408 27.3604 -40.5602 -11.2210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0719127 RMSD=1.428e-09 Dipole=0.0911679,1.7527241,-2.1190243 Quadrupole=16.1616657,-9.7140619,-6.4476038,-1.4256158,-7.0753903,-2.5105706 PG=C01 [X(B1F3H14O7)] 0 0.379486229 1.6218045681 1.4901114691 0 1.3048546166 1.2054625821 1.3953024708 0 0.2323678672 2.0912766166 0.5975114959 0 2.1601980779 -0.4758760046 0.8785537925 0 1.3360483325 -0.8814325792 -2.6714769143 0 0.610917484 -0.943000309 -2.0234361489 0 -1.0303188291 -0.4570110457 1.5191051165 0 -0.264406246 0.7979521915 1.518319666 0 1.8747639686 -1.6675372664 -2.5161724286 0 -1.9976321257 -0.277999854 1.4981593989 0 2.6006414711 0.3846051493 0.9842360379 0 2.7147127151 0.7154213799 0.0658739423 0 -3.7341768107 0.0226270307 1.4768891085 0 -3.9630908241 0.4562091332 0.6443117 0 -4.1629763753 -0.8419170216 1.4261142344 0 0.2406740995 2.7163013258 -0.8502378429 0 1.042246513 2.290687118 -1.234166664 0 -0.5038072479 2.3587977629 -1.3517501978 0 2.4956948629 1.344169365 -1.6130849442 0 2.1671364347 0.5434666782 -2.0877422986 0 3.2159034657 1.7048424145 -2.1447358592 0 -0.6297211578 -1.3851062644 0.4913068186 0 -1.4203530549 -2.5548675399 0.4900704256 0 -0.7251303812 -0.7911847692 -0.8187915415 0 0.7356072768 -1.7435832387 0.6942695934 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.8270413042 25 25 25 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) -0.0254208191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019135 0.000000 1.019207 1.603548 0.000000 2.818723 1.955899 3.222699 0.000000 4.949750 4.571083 4.554272 3.666936 0.000000 4.356237 4.096976 4.027344 3.322653 0.974455 0.000000 2.511945 2.869178 2.989562 3.254237 4.831232 3.934392 0.000000 1.046005 1.625970 1.663538 2.812587 4.789174 4.042418 1.470223 0.000000 5.394992 4.886569 5.149871 3.609113 0.965554 1.537872 5.117455 5.189587 0.000000 3.043027 3.621831 3.376024 4.208399 5.372469 4.432651 0.983961 2.040135 5.748141 0.000000 2.592316 1.588032 2.944657 0.972413 4.070170 3.842867 3.765405 2.943569 4.122020 4.674108 0.000000 2.881539 1.998805 2.887499 1.545032 3.455973 3.397283 4.184703 3.315352 3.612613 5.024393 0.982772 0.000000 4.413589 5.176639 4.559177 5.945601 6.613127 5.662558 2.746395 3.555581 7.089528 1.762503 6.364248 6.637703 0.000000 4.575146 5.373697 4.503056 6.198251 6.392544 5.476880 3.193804 3.815881 6.969900 2.265203 6.572918 6.707819 0.966220 0.000000 5.167977 5.838655 5.348762 6.357385 6.857922 5.890643 3.157585 4.230428 7.257932 2.238729 6.888116 7.181794 0.966377 1.528496 0.000000 2.587359 2.908189 1.576928 4.106494 4.178570 3.860565 4.159221 3.089536 4.966249 4.414841 3.790982 3.311140 5.335807 5.001333 6.102035 0.000000 2.882420 2.856708 2.012638 3.656128 3.494928 3.356445 4.407480 3.392901 4.243131 4.827486 3.314069 2.639832 5.942065 5.652202 6.632092 0.985427 0.000000 3.065868 3.485361 2.100748 4.484033 3.952953 3.549034 4.055589 3.275798 4.819217 4.160072 4.357966 3.881909 4.888168 4.423884 5.599163 0.966217 1.552014 0.000000 3.766331 3.238477 3.250778 3.103770 2.723652 2.991976 5.048528 4.209775 3.204918 5.700988 2.770894 1.806155 7.078539 6.899292 7.638953 2.747690 1.775384 3.177228 0.000000 4.142408 3.648749 3.653715 3.136562 1.749798 2.153030 4.922807 4.356701 2.271029 5.556869 3.106479 2.228782 6.913998 6.712035 7.371350 3.156562 2.246497 3.312258 0.987104 0.000000 4.611320 4.053808 4.070717 3.874316 3.240390 3.716414 6.010636 5.133515 3.648228 6.662079 3.451382 2.473245 8.015587 7.802296 8.583986 3.398641 2.428402 3.859110 0.965110 1.565872 0.000000 3.325300 3.357207 3.583255 2.959782 3.757810 2.838763 1.441599 2.440073 3.923920 2.027466 3.716194 3.972209 3.548342 3.811195 3.694971 4.402144 4.391377 4.174869 4.652487 4.265361 5.593329 0.000000 4.656618 4.731415 4.932513 4.158542 4.515918 3.611356 2.368975 3.692548 4.547818 2.556095 5.005307 5.288998 3.601537 3.944095 3.366357 5.686885 5.702350 5.326957 5.912798 5.395820 6.825116 1.411893 0.000000 3.517631 3.606890 3.351313 3.362368 2.772913 1.805337 2.381296 2.863514 3.226228 2.692746 3.961584 3.858110 3.871279 3.765774 4.106210 3.638162 3.576883 3.202408 3.945169 3.428810 4.849745 1.441598 2.303699 0.000000 3.476496 3.084212 3.868948 1.915855 3.525916 2.835913 2.335405 2.852804 3.407404 3.203868 2.844577 3.218454 4.869390 5.188386 5.034354 4.745633 4.481990 4.748881 4.237453 3.875495 5.109155 1.426121 2.312584 2.308716 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,-1.999,.9815;-.9041,-1.3976,1.479;-.6814,-2.1245,.0672;-1.2253,.4922,1.868;-1.9254,2.0042,-1.3985;-1.0246,1.6722,-1.2315;1.6817,-.4133,.7194;.5939,-1.3942,.8467;-2.0195,2.7693,-.8171;2.4077,-.7654,.1562;-1.8554,-.2369,1.9984;-2.4648,-.1739,1.23;3.7256,-1.3847,-.8368;3.3995,-1.5165,-1.7367;4.3712,-.6698,-.915;-1.5377,-2.154,-1.2567;-2.2117,-1.4625,-1.06;-1.0087,-1.7965,-1.9819;-3.2341,-.1677,-.4042;-2.877,.6665,-.7927;-4.189,-.1509,-.543;1.2439,.8897,.2852;2.3204,1.789,.1247;.5438,.8164,-.9729;.3321,1.4184,1.2459; 0.8267077 0.4933019 0.4273224 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= 326 RedAO= T EigKep= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071912708249 -860.071912708 1 8.572695502575e+02 -3.645520269054e+03 1.125365828897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7224 160.55 0.0219 0.000 51 52 0.69306 51 53 0.10079 -859.788121310 2 Singlet-A 7.9040 156.86 0.0436 0.000 49 52 0.16456 50 52 0.61614 50 53 -0.24086 3 Singlet-A 7.9328 156.29 0.0829 0.000 47 52 0.27278 47 53 0.16706 48 52 0.54187 48 53 0.25103 4 Singlet-A 8.0323 154.36 0.0189 0.000 47 52 0.30920 47 53 -0.10445 49 52 0.53630 49 53 -0.18391 50 52 -0.16432 5 Singlet-A 8.1180 152.73 0.0362 0.000 46 52 -0.17201 47 52 0.45154 47 53 -0.11538 48 52 -0.31685 48 53 0.11453 49 52 -0.31831 6 Singlet-A 8.1558 152.02 0.1021 0.000 46 52 0.62464 46 53 -0.10923 46 54 -0.14630 47 52 0.18865 47 53 -0.12713 7 Singlet-A 8.3771 148.00 0.0006 0.000 51 53 0.68963 8 Singlet-A 8.6301 143.66 0.0139 0.000 49 53 0.13878 50 52 0.26391 50 53 0.60601 9 Singlet-A 8.6556 143.24 0.0220 0.000 45 52 0.31694 46 53 -0.10793 47 52 -0.16062 47 53 0.26153 48 52 -0.24099 48 53 0.43847 10 Singlet-A 8.7441 141.79 0.0024 0.000 47 53 0.13176 49 52 0.15568 49 53 0.40682 50 53 -0.12862 51 54 0.49891 11 Singlet-A 8.7476 141.73 0.0021 0.000 49 52 -0.16607 49 53 -0.44478 50 53 0.10957 51 54 0.47730 12 Singlet-A 8.7892 141.06 0.0130 0.000 45 52 0.17740 47 52 0.21464 47 53 0.46437 48 53 -0.39233 49 53 -0.13134 13 Singlet-A 8.8194 140.58 0.0307 0.000 45 52 0.55536 46 53 -0.13265 47 53 -0.28720 48 52 0.12150 48 53 -0.18186 14 Singlet-A 8.8555 140.01 0.0124 0.000 51 55 0.68633 15 Singlet-A 8.9070 139.20 0.0076 0.000 45 52 0.18147 46 52 0.10601 46 53 0.64405 16 Singlet-A 8.9773 138.11 0.0014 0.000 44 52 0.60079 50 54 0.32329 17 Singlet-A 9.0025 137.72 0.0099 0.000 44 52 -0.33490 46 53 0.10257 49 54 0.13232 50 54 0.55838 18 Singlet-A 9.0889 136.41 0.0076 0.000 46 54 -0.15976 47 54 0.10171 48 54 -0.34573 49 54 0.52135 50 54 -0.10574 19 Singlet-A 9.1149 136.02 0.0029 0.000 46 54 0.12908 48 54 0.51885 49 54 0.35828 50 54 -0.11091 50 55 -0.15692 20 Singlet-A 9.1412 135.63 0.0003 0.000 46 54 -0.15406 47 54 0.57463 48 54 0.16282 49 55 -0.18287 50 55 0.20939 PT3231.700S Tue Apr 25 10:26:30 2023 -24.64340 -24.64194 -24.63680 -19.17298 -19.14052 -19.13622 -19.13347 -19.13219 -19.13100 -19.11541 -6.85220 -1.19454 -1.15229 -1.14907 -1.07875 -1.03104 -1.02900 -1.02263 -1.01875 -1.00870 -1.00020 -0.57579 -0.57234 -0.56040 -0.54937 -0.54118 -0.54084 -0.53832 -0.53737 -0.52197 -0.49679 -0.49205 -0.44256 -0.43825 -0.42439 -0.41984 -0.41624 -0.40945 -0.40636 -0.40254 -0.38762 -0.38589 -0.38353 -0.36797 -0.36011 -0.33650 -0.33357 -0.33271 -0.33191 -0.32856 -0.32127 -0.00658 0.01281 0.02623 0.03352 0.06150 0.06482 0.08334 0.09770 0.10215 0.10771 0.11843 0.13192 0.13510 0.14107 0.14733 0.15228 0.15896 0.16063 0.16521 0.17146 0.18030 0.18296 0.19455 0.19893 0.20420 0.21097 0.21278 0.22047 0.22771 0.23342 0.24001 0.24612 0.25644 0.25806 0.26295 0.26691 0.26982 0.27802 0.28180 0.28225 0.28618 0.29209 0.30427 0.30852 0.31120 0.31441 0.32204 0.33698 0.34901 0.36427 0.37640 0.38194 0.38610 0.39807 0.42539 0.43337 0.45487 0.46411 0.49466 0.49797 0.50205 0.50709 0.51785 0.52644 0.53123 0.53756 0.55614 0.56523 0.57170 0.57876 0.59448 0.60429 0.61321 0.62604 0.63975 0.65275 0.67028 0.67989 0.70775 0.77089 0.93947 0.95092 0.95959 0.96881 0.97021 0.97618 0.98002 0.99046 0.99845 1.00830 1.01837 1.01963 1.03109 1.04752 1.04944 1.06016 1.07382 1.08872 1.10382 1.12107 1.13138 1.14720 1.17221 1.21460 1.22643 1.24315 1.25392 1.26904 1.28436 1.29425 1.32028 1.32469 1.33659 1.34940 1.35723 1.36693 1.37246 1.37721 1.38974 1.40671 1.42211 1.42490 1.44378 1.45045 1.45792 1.46745 1.47837 1.48427 1.51355 1.53647 1.53918 1.57787 1.58867 1.59245 1.59814 1.60964 1.61898 1.63039 1.64144 1.65990 1.68623 1.70560 1.71279 1.73068 1.75312 1.77455 1.82314 1.83517 1.86133 1.97772 2.00439 2.01950 2.02745 2.04323 2.05836 2.07223 2.08554 2.18523 2.19994 2.21117 2.23464 2.26739 2.28943 2.31362 2.32821 2.35434 2.39914 2.43574 2.45782 2.49063 2.57002 2.57373 2.61144 2.62126 2.64639 2.71066 2.71722 2.73144 2.76636 2.79312 2.82091 2.85504 2.85841 2.90999 3.06662 3.08917 3.09239 3.10415 3.11068 3.12605 3.13580 3.13833 3.15166 3.15273 3.18070 3.21664 3.22316 3.28543 3.30703 3.31147 3.31334 3.31636 3.33391 3.34584 3.48865 3.51622 3.67050 3.68234 3.69302 3.71144 3.73519 3.78924 3.80309 3.81031 3.82734 3.84736 3.85188 3.85956 3.87054 3.87716 3.88390 3.90701 3.91562 3.92018 3.92315 3.93984 3.95298 3.97105 4.09456 4.22009 4.23424 4.36890 4.65092 4.66362 4.97658 4.99116 5.00385 5.00521 5.02266 5.05527 5.19106 5.31360 5.38178 5.38371 5.39294 5.43341 5.46477 5.59142 5.61725 5.63261 5.63888 5.65858 5.66705 5.68871 5.77339 6.30461 6.33407 6.37528 6.40944 6.43762 6.46188 6.51893 6.61628 6.66461 14.55322 49.86969 49.88022 49.89660 49.90478 49.92659 49.95770 49.98469 66.83926 66.85079 66.86106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706171 0.439840 0.490430 0.305195 -0.668658 0.333684 -0.954115 0.565309 0.312085 0.497723 -0.652147 0.389984 -0.634527 0.319599 0.320045 -0.660938 0.395083 0.309135 -0.773478 0.428305 0.353687 0.940950 -0.433669 -0.445816 -0.471536 -0.00000 -4.1227 -1.9991 -5.2837 6.9936 -48.2864 -77.6394 -73.6023 -10.7521 -7.8500 5.8751 18.2229 -11.1300 -7.0929 -10.7521 -7.8500 5.8751 -35.1239 38.1905 -31.8724 -23.1999 6.9949 -50.6502 33.4141 -16.7170 -1.3654 4.1724 -1176.2673 -915.9186 -579.1988 4.4650 -79.9009 -76.3911 -3.6402 -17.5683 60.5445 -521.4150 -383.6166 -261.5408 27.3604 -40.5602 -11.2210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0719127 RMSD=1.428e-09 PG=C01 [X(B1F3H14O7)] 0 0.379486229 1.6218045681 1.4901114691 0 1.3048546166 1.2054625821 1.3953024708 0 0.2323678672 2.0912766166 0.5975114959 0 2.1601980779 -0.4758760046 0.8785537925 0 1.3360483325 -0.8814325792 -2.6714769143 0 0.610917484 -0.943000309 -2.0234361489 0 -1.0303188291 -0.4570110457 1.5191051165 0 -0.264406246 0.7979521915 1.518319666 0 1.8747639686 -1.6675372664 -2.5161724286 0 -1.9976321257 -0.277999854 1.4981593989 0 2.6006414711 0.3846051493 0.9842360379 0 2.7147127151 0.7154213799 0.0658739423 0 -3.7341768107 0.0226270307 1.4768891085 0 -3.9630908241 0.4562091332 0.6443117 0 -4.1629763753 -0.8419170216 1.4261142344 0 0.2406740995 2.7163013258 -0.8502378429 0 1.042246513 2.290687118 -1.234166664 0 -0.5038072479 2.3587977629 -1.3517501978 0 2.4956948629 1.344169365 -1.6130849442 0 2.1671364347 0.5434666782 -2.0877422986 0 3.2159034657 1.7048424145 -2.1447358592 0 -0.6297211578 -1.3851062644 0.4913068186 0 -1.4203530549 -2.5548675399 0.4900704256 0 -0.7251303812 -0.7911847692 -0.8187915415 0 0.7356072768 -1.7435832387 0.6942695934 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3795,1.6218,1.4901;1.3049,1.2055,1.3953;.2324,2.0913,.5975;2.1602,-.4759,.8786;1.336,-.8814,-2.6715;.6109,-.943,-2.0234;-1.0303,-.457,1.5191;-.2644,.798,1.5183;1.8748,-1.6675,-2.5162;-1.9976,-.278,1.4982;2.6006,.3846,.9842;2.7147,.7154,.0659;-3.7342,.0226,1.4769;-3.9631,.4562,.6443;-4.163,-.8419,1.4261;.2407,2.7163,-.8502;1.0422,2.2907,-1.2342;-.5038,2.3588,-1.3518;2.4957,1.3442,-1.6131;2.1671,.5435,-2.0877;3.2159,1.7048,-2.1447;-.6297,-1.3851,.4913;-1.4204,-2.5549,.4901;-.7251,-.7912,-.8188;.7356,-1.7436,.6943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF67 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 802.8270413042 25 25 25 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) -0.0254208191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019135 0.000000 1.019207 1.603548 0.000000 2.818723 1.955899 3.222699 0.000000 4.949750 4.571083 4.554272 3.666936 0.000000 4.356237 4.096976 4.027344 3.322653 0.974455 0.000000 2.511945 2.869178 2.989562 3.254237 4.831232 3.934392 0.000000 1.046005 1.625970 1.663538 2.812587 4.789174 4.042418 1.470223 0.000000 5.394992 4.886569 5.149871 3.609113 0.965554 1.537872 5.117455 5.189587 0.000000 3.043027 3.621831 3.376024 4.208399 5.372469 4.432651 0.983961 2.040135 5.748141 0.000000 2.592316 1.588032 2.944657 0.972413 4.070170 3.842867 3.765405 2.943569 4.122020 4.674108 0.000000 2.881539 1.998805 2.887499 1.545032 3.455973 3.397283 4.184703 3.315352 3.612613 5.024393 0.982772 0.000000 4.413589 5.176639 4.559177 5.945601 6.613127 5.662558 2.746395 3.555581 7.089528 1.762503 6.364248 6.637703 0.000000 4.575146 5.373697 4.503056 6.198251 6.392544 5.476880 3.193804 3.815881 6.969900 2.265203 6.572918 6.707819 0.966220 0.000000 5.167977 5.838655 5.348762 6.357385 6.857922 5.890643 3.157585 4.230428 7.257932 2.238729 6.888116 7.181794 0.966377 1.528496 0.000000 2.587359 2.908189 1.576928 4.106494 4.178570 3.860565 4.159221 3.089536 4.966249 4.414841 3.790982 3.311140 5.335807 5.001333 6.102035 0.000000 2.882420 2.856708 2.012638 3.656128 3.494928 3.356445 4.407480 3.392901 4.243131 4.827486 3.314069 2.639832 5.942065 5.652202 6.632092 0.985427 0.000000 3.065868 3.485361 2.100748 4.484033 3.952953 3.549034 4.055589 3.275798 4.819217 4.160072 4.357966 3.881909 4.888168 4.423884 5.599163 0.966217 1.552014 0.000000 3.766331 3.238477 3.250778 3.103770 2.723652 2.991976 5.048528 4.209775 3.204918 5.700988 2.770894 1.806155 7.078539 6.899292 7.638953 2.747690 1.775384 3.177228 0.000000 4.142408 3.648749 3.653715 3.136562 1.749798 2.153030 4.922807 4.356701 2.271029 5.556869 3.106479 2.228782 6.913998 6.712035 7.371350 3.156562 2.246497 3.312258 0.987104 0.000000 4.611320 4.053808 4.070717 3.874316 3.240390 3.716414 6.010636 5.133515 3.648228 6.662079 3.451382 2.473245 8.015587 7.802296 8.583986 3.398641 2.428402 3.859110 0.965110 1.565872 0.000000 3.325300 3.357207 3.583255 2.959782 3.757810 2.838763 1.441599 2.440073 3.923920 2.027466 3.716194 3.972209 3.548342 3.811195 3.694971 4.402144 4.391377 4.174869 4.652487 4.265361 5.593329 0.000000 4.656618 4.731415 4.932513 4.158542 4.515918 3.611356 2.368975 3.692548 4.547818 2.556095 5.005307 5.288998 3.601537 3.944095 3.366357 5.686885 5.702350 5.326957 5.912798 5.395820 6.825116 1.411893 0.000000 3.517631 3.606890 3.351313 3.362368 2.772913 1.805337 2.381296 2.863514 3.226228 2.692746 3.961584 3.858110 3.871279 3.765774 4.106210 3.638162 3.576883 3.202408 3.945169 3.428810 4.849745 1.441598 2.303699 0.000000 3.476496 3.084212 3.868948 1.915855 3.525916 2.835913 2.335405 2.852804 3.407404 3.203868 2.844577 3.218454 4.869390 5.188386 5.034354 4.745633 4.481990 4.748881 4.237453 3.875495 5.109155 1.426121 2.312584 2.308716 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2488,-1.999,.9815;-.9041,-1.3976,1.479;-.6814,-2.1245,.0672;-1.2253,.4922,1.868;-1.9254,2.0042,-1.3985;-1.0246,1.6722,-1.2315;1.6817,-.4133,.7194;.5939,-1.3942,.8467;-2.0195,2.7693,-.8171;2.4077,-.7654,.1562;-1.8554,-.2369,1.9984;-2.4648,-.1739,1.23;3.7256,-1.3847,-.8368;3.3995,-1.5165,-1.7367;4.3712,-.6698,-.915;-1.5377,-2.154,-1.2567;-2.2117,-1.4625,-1.06;-1.0087,-1.7965,-1.9819;-3.2341,-.1677,-.4042;-2.877,.6665,-.7927;-4.189,-.1509,-.543;1.2439,.8897,.2852;2.3204,1.789,.1247;.5438,.8164,-.9729;.3321,1.4184,1.2459; 0.8267077 0.4933019 0.4273224 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= 555 RedAO= T EigKep= 4.90D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077228460781 -860.111977381167 -0.034748920386 -860.112135473620 -0.000158092454 -860.112291808796 -0.000156335176 -860.112300192614 -0.000008383817 -860.112301076203 -0.000000883590 -860.112301104359 -0.000000028156 -860.112301114715 -0.000000010356 -860.112301114708 0.000000000008 -860.112301114770 -0.000000000063 -860.112301115 10 8.571560775576e+02 -3.645803082246e+03 1.125721726381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1510.500S Tue Apr 25 10:29:39 2023 -24.64141 -24.64001 -24.63494 -19.17229 -19.14014 -19.13600 -19.13311 -19.13184 -19.13077 -19.11345 -6.84207 -1.19081 -1.14935 -1.14608 -1.07748 -1.02998 -1.02777 -1.02149 -1.01747 -1.00752 -0.99768 -0.57343 -0.57013 -0.55908 -0.54812 -0.53984 -0.53954 -0.53683 -0.53603 -0.51920 -0.49391 -0.48914 -0.44164 -0.43778 -0.42418 -0.41927 -0.41523 -0.40918 -0.40592 -0.40215 -0.38714 -0.38535 -0.38268 -0.36713 -0.35910 -0.33672 -0.33371 -0.33272 -0.33198 -0.32862 -0.32064 -0.00705 0.01210 0.02571 0.03270 0.05972 0.06268 0.08141 0.09453 0.09908 0.10546 0.11709 0.13002 0.13305 0.13824 0.14352 0.15069 0.15611 0.15877 0.16264 0.16956 0.17795 0.18047 0.19181 0.19555 0.19962 0.20701 0.20849 0.21561 0.22133 0.22636 0.23269 0.23866 0.24716 0.25185 0.25661 0.25808 0.26164 0.26670 0.26747 0.27790 0.27984 0.28409 0.29164 0.29811 0.30271 0.30452 0.31421 0.32135 0.34308 0.34356 0.35974 0.36440 0.37727 0.38867 0.39900 0.41836 0.42267 0.44107 0.44208 0.45014 0.45703 0.47562 0.49111 0.49671 0.49872 0.50403 0.51099 0.52047 0.53128 0.54056 0.54308 0.55346 0.56773 0.57020 0.57607 0.58021 0.58701 0.60260 0.60652 0.62240 0.63097 0.64064 0.65372 0.66583 0.68115 0.68350 0.69540 0.70811 0.71058 0.72879 0.73574 0.73657 0.74983 0.75827 0.76384 0.78643 0.80681 0.82218 0.83607 0.83764 0.85184 0.85797 0.86621 0.88454 0.88698 0.90196 0.90742 0.91408 0.92001 0.93725 0.94407 0.95241 0.96210 0.96574 0.97067 0.98727 0.99283 0.99932 1.00946 1.01206 1.01923 1.03173 1.03344 1.04397 1.04716 1.05944 1.06285 1.08508 1.09208 1.10422 1.11725 1.12076 1.13125 1.13322 1.13856 1.15253 1.15707 1.16378 1.17802 1.18781 1.19494 1.21040 1.21732 1.22655 1.24013 1.25027 1.26588 1.27076 1.27910 1.28728 1.30504 1.31570 1.32277 1.33411 1.33973 1.34155 1.35432 1.36438 1.36762 1.38171 1.38384 1.40430 1.40832 1.41608 1.41999 1.42800 1.44258 1.44831 1.45555 1.47269 1.48182 1.49893 1.50633 1.51354 1.52495 1.53567 1.54879 1.55467 1.57185 1.58280 1.59177 1.61057 1.61736 1.62678 1.63326 1.66137 1.67313 1.67991 1.69331 1.70681 1.72228 1.73758 1.75186 1.75520 1.77940 1.80409 1.81793 1.82253 1.85039 1.86020 1.86802 1.91458 1.92640 1.97452 1.99379 2.02066 2.02373 2.05622 2.08732 2.14089 2.18678 2.19679 2.21684 2.22465 2.23185 2.25490 2.27260 2.29185 2.31651 2.36698 2.38040 2.39337 2.51670 2.58203 2.60511 2.68393 2.69103 2.70801 2.72224 2.72940 2.74287 2.75641 2.77168 2.79703 2.80695 2.83543 2.85782 2.87889 2.89409 2.95304 3.01743 3.02054 3.04842 3.09293 3.10564 3.13330 3.14030 3.18132 3.19052 3.20740 3.22299 3.24314 3.27072 3.27797 3.28303 3.31678 3.32804 3.34206 3.34981 3.36798 3.38283 3.40022 3.40656 3.41904 3.43848 3.45674 3.46707 3.47919 3.48282 3.49236 3.50602 3.51819 3.53234 3.55567 3.58045 3.59050 3.59691 3.64571 3.65910 3.68960 3.76077 3.78973 3.81573 3.84929 3.89095 3.90856 3.96459 4.00934 4.01321 4.03168 4.04260 4.04702 4.05381 4.09023 4.11289 4.16075 4.17728 4.19981 4.22406 4.23495 4.25551 4.26448 4.29649 4.31322 4.31915 4.35462 4.36943 4.39193 4.40739 4.57011 4.63546 4.64366 4.64708 4.65961 4.66105 4.67841 4.68316 4.69675 4.70342 4.72196 4.72671 4.76069 4.76663 4.77060 4.80310 4.81340 4.83490 4.85101 4.86456 4.87262 4.88182 4.89273 4.91496 4.93378 4.95267 4.96952 4.98963 5.01124 5.02901 5.04106 5.04664 5.05532 5.07967 5.08864 5.12638 5.13278 5.14748 5.15199 5.17459 5.18725 5.21976 5.22524 5.24858 5.27679 5.27948 5.29560 5.30140 5.31177 5.33201 5.34010 5.35887 5.36876 5.38484 5.39209 5.40327 5.41118 5.41341 5.43821 5.43932 5.45395 5.46588 5.46968 5.48702 5.51950 5.52029 5.53409 5.57351 5.57898 5.58852 5.59122 5.59220 5.60672 5.61662 5.62253 5.67130 5.72007 5.72915 5.73993 5.75848 5.77640 5.79939 5.81467 5.83664 5.86111 5.87901 5.92665 5.95074 5.96788 6.12689 6.40098 6.47078 6.49193 6.50358 6.55806 6.58334 6.65160 6.65841 6.66299 6.66598 6.69844 6.70694 6.72893 6.73421 6.74380 6.79723 6.80592 6.86970 6.87286 6.93346 6.94167 6.94683 6.95919 6.98411 6.98809 6.99713 7.00500 7.01911 7.02255 7.07351 7.08934 7.10460 7.13324 7.14417 7.16786 7.21594 7.32740 7.36887 7.38995 7.44173 7.44635 7.65402 8.04655 8.07501 14.37143 14.37623 14.38120 14.38514 14.39269 14.39272 14.39648 14.39891 14.41118 14.41711 14.42020 14.42439 14.44309 14.44987 14.45920 14.46928 14.48029 14.48449 14.48801 14.52090 14.55929 14.65248 14.66735 14.67388 14.68433 14.68920 14.70527 14.84937 14.91268 14.96847 15.05129 15.05628 15.06929 15.07204 15.07607 16.00957 19.34690 19.35246 19.35981 19.37352 19.38469 19.39723 19.39958 19.44409 19.45779 19.48046 19.54280 19.55447 19.57717 19.63625 19.64868 49.98123 50.01813 50.03185 50.03952 50.04918 50.08326 50.18123 66.98916 67.06382 67.08193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.848789 0.512771 0.557802 0.349135 -0.722717 0.388807 -1.217630 0.746044 0.291102 0.519545 -0.784167 0.430858 -0.585647 0.288212 0.292091 -0.738368 0.459221 0.283349 -0.764442 0.478306 0.310664 1.289527 -0.560098 -0.460602 -0.514975 -0.00000 -4.1728 -2.3059 -5.0962 6.9786 -47.9639 -76.5220 -72.7448 -10.5712 -7.5541 5.5605 17.7797 -10.7785 -7.0012 -10.5712 -7.5541 5.5605 -35.7403 34.7331 -30.3895 -23.2327 5.4464 -48.9221 31.5490 -16.6094 -1.4396 4.3933 -1176.1083 -904.9472 -572.5648 3.4534 -74.5700 -74.9343 -2.9563 -18.2009 57.4873 -514.9356 -382.1359 -258.5447 24.6145 -38.1695 -10.9493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF67water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1123011 RMSD=2.244e-09 Dipole=0.1214889,1.8532178,-2.0221598 Quadrupole=15.679899,-9.5086731,-6.171226,-1.3701352,-6.9895831,-2.3488058 PG=C01 [X(B1F3H14O7)] 0 0.379486229 1.6218045681 1.4901114691 0 1.3048546166 1.2054625821 1.3953024708 0 0.2323678672 2.0912766166 0.5975114959 0 2.1601980779 -0.4758760046 0.8785537925 0 1.3360483325 -0.8814325792 -2.6714769143 0 0.610917484 -0.943000309 -2.0234361489 0 -1.0303188291 -0.4570110457 1.5191051165 0 -0.264406246 0.7979521915 1.518319666 0 1.8747639686 -1.6675372664 -2.5161724286 0 -1.9976321257 -0.277999854 1.4981593989 0 2.6006414711 0.3846051493 0.9842360379 0 2.7147127151 0.7154213799 0.0658739423 0 -3.7341768107 0.0226270307 1.4768891085 0 -3.9630908241 0.4562091332 0.6443117 0 -4.1629763753 -0.8419170216 1.4261142344 0 0.2406740995 2.7163013258 -0.8502378429 0 1.042246513 2.290687118 -1.234166664 0 -0.5038072479 2.3587977629 -1.3517501978 0 2.4956948629 1.344169365 -1.6130849442 0 2.1671364347 0.5434666782 -2.0877422986 0 3.2159034657 1.7048424145 -2.1447358592 0 -0.6297211578 -1.3851062644 0.4913068186 0 -1.4203530549 -2.5548675399 0.4900704256 0 -0.7251303812 -0.7911847692 -0.8187915415 0 0.7356072768 -1.7435832387 0.6942695934