Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 5H2O-BF3/ CONF7 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070959/Gau-1949.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070959/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF7/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0371 1.4799 0.9642 0.9885 1.4818 0.9634 0.9637 1.723 1.7124 1.0354 1.5084 0.9872 0.9637 0.9637 0.9632 1.3971 1.3846 1.3859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1705 106.4782 102.147 103.8306 104.0483 101.4573 108.1421 115.0141 114.475 104.2865 107.7916 105.3128 100.5002 105.5033 104.1312 109.9843 107.6931 107.8731 110.4942 109.9573 110.7739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 179.6055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6232 177.9313 175.991 181.4046 182.7857 179.7547 186.3124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 170.155 -60.9315 -80.0841 48.8294 93.6801 -159.3503 -15.8307 91.139 -70.0277 177.8687 36.6848 -75.4188 138.5294 -109.7772 9.7323 121.4257 53.2664 173.7341 -66.6594 -72.8854 47.5823 167.1888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 554.4142393032 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.08D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00146 0.00295 0.00482 0.00746 0.01170 0.01495 0.01889 0.02367 0.02772 0.02939 0.03381 0.04089 0.04769 0.04837 0.05256 0.06599 0.06742 0.07213 0.07392 0.08163 0.08630 0.09362 0.10167 0.10967 0.11812 0.12131 0.12504 0.13705 0.14662 0.15202 0.16388 0.24546 0.25164 0.26031 0.31733 0.39110 0.40702 0.41694 0.46991 0.47881 0.49229 0.50387 0.53478 0.54450 0.54718 0.54787 0.54888 0.55769 0.56550 0.76230 -2.49799129e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94027 2.89319 1.82559 1.86463 2.89060 1.82512 1.83439 3.32916 3.33665 1.94051 2.83030 1.86506 1.82581 1.83558 1.82489 2.67536 2.63203 2.65750 1.84840 1.93703 1.78077 1.83222 1.95390 1.67405 1.90600 2.00748 1.99600 1.78820 1.93062 1.84443 1.68827 1.95398 1.83333 1.92409 1.88837 1.88259 1.92077 1.90532 1.94237 3.10284 2.90688 3.08999 2.99562 3.16274 3.19529 3.16803 3.30025 2.52070 -1.50886 -1.80324 0.45039 2.05937 -2.35271 0.07094 1.94204 -1.74082 2.56013 0.12711 -1.85513 2.50558 -1.82135 0.24462 2.20088 1.14667 -3.03530 -0.93222 -1.08002 1.02120 3.12427 -0.00005 0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00005 0.00003 -0.00003 -0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00004 0.00003 0.00001 0.00001 -0.00021 0.00002 0.00003 -0.00027 -0.00017 0.00008 0.00009 0.00001 -0.00002 -0.00002 0.00000 -0.00009 0.00011 -0.00006 -0.00014 0.00004 -0.00001 -0.00015 0.00029 -0.00005 -0.00013 -0.00026 -0.00020 -0.00014 -0.00037 0.00025 0.00018 -0.00006 0.00000 0.00004 -0.00008 -0.00006 0.00003 0.00004 0.00002 -0.00001 0.00027 -0.00002 -0.00028 0.00003 -0.00049 -0.00006 -0.00065 0.00008 -0.00054 -0.00008 -0.00070 0.00078 0.00090 0.00062 0.00075 0.00045 0.00071 0.00031 0.00057 0.00003 0.00011 0.00065 0.00073 -0.00073 -0.00071 -0.00076 -0.00011 -0.00009 -0.00014 -0.00020 0.00076 -0.00000 0.00003 0.00048 -0.00003 -0.00002 0.00032 0.00021 -0.00006 -0.00004 0.00002 0.00005 0.00003 0.00000 0.00006 -0.00010 0.00012 0.00018 -0.00012 0.00024 0.00026 -0.00032 -0.00022 0.00004 -0.00020 0.00026 -0.00003 -0.00080 -0.00041 -0.00003 -0.00045 -0.00008 -0.00001 0.00007 -0.00004 0.00002 -0.00008 0.00003 0.00030 -0.00040 -0.00011 -0.00001 -0.00049 0.00053 0.00049 0.00037 0.00013 -0.00007 0.00048 0.00027 0.00068 0.00045 0.00082 0.00059 -0.00096 0.00013 -0.00084 0.00025 0.00032 -0.00049 -0.00012 -0.00093 0.00015 0.00022 0.00028 0.00004 0.00011 0.00017 -0.00016 0.00080 0.00000 0.00004 0.00027 -0.00001 0.00001 0.00005 0.00004 0.00002 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00006 0.00004 -0.00008 0.00023 0.00011 -0.00003 -0.00027 -0.00009 -0.00046 0.00006 -0.00016 -0.00117 -0.00016 0.00016 -0.00051 -0.00008 0.00003 -0.00000 -0.00009 0.00005 -0.00004 0.00005 0.00030 -0.00012 -0.00013 -0.00028 -0.00046 0.00004 0.00043 -0.00028 0.00021 -0.00061 0.00039 -0.00043 0.00146 0.00135 0.00145 0.00134 -0.00051 0.00085 -0.00053 0.00083 0.00034 -0.00038 0.00052 -0.00020 -0.00057 -0.00049 -0.00048 -0.00007 0.00001 0.00002 1.94011 2.89398 1.82559 1.86467 2.89088 1.82511 1.83439 3.32921 3.33670 1.94053 2.83036 1.86508 1.82583 1.83560 1.82489 2.67533 2.63204 2.65756 1.84845 1.93696 1.78100 1.83233 1.95386 1.67378 1.90591 2.00702 1.99606 1.78804 1.92946 1.84427 1.68842 1.95347 1.83325 1.92412 1.88837 1.88249 1.92082 1.90528 1.94243 3.10314 2.90676 3.08986 2.99534 3.16228 3.19533 3.16846 3.29997 2.52090 -1.50948 -1.80285 0.44996 2.06083 -2.35136 0.07238 1.94338 -1.74133 2.56098 0.12659 -1.85430 2.50592 -1.82173 0.24515 2.20068 1.14610 -3.03579 -0.93270 -1.08009 1.02121 3.12430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000020 0.001609 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.208426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0267 1.531 0.9661 0.9867 1.5296 0.9658 0.9707 1.7617 1.7657 1.0269 1.4977 0.9869 0.9662 0.9713 0.9657 1.4157 1.3928 1.4063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.9058 110.9839 102.0306 104.9785 111.95 95.916 109.2058 115.0203 114.3625 102.4562 110.6166 105.6779 96.7305 111.9548 105.0419 110.2424 108.1958 107.8642 110.0521 109.1669 111.2898 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 4 14 13 7 4 14 -1 -1 -1 -1 -2 -2 -2 177.7799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5522 177.0435 171.6366 181.2117 183.0767 181.5146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 144.4252 -86.4515 -103.318 25.8053 117.9931 -134.8005 4.0645 111.2709 -99.7417 146.6845 7.2829 -106.2909 143.5589 -104.3559 14.0158 126.101 65.6994 -173.9097 -53.4123 -61.8806 58.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0174095953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7338,1.1645,.1258;2.1802,1.7237,.61;2.6805,1.4476,1.3866;-2.9158,-.4891,-1.7096;-2.236,-1.0135,-2.1467;2.5403,1.1832,-.1352;-3.0178,-.9141,-.8507;-.127,.7489,.8569;.8164,1.1666,.7687;-1.5843,1.7369,-.9415;-2.1055,.9683,-1.2762;-2.2289,2.3191,-.5239;2.9304,.1251,-1.4238;2.2337,-.5337,-1.3272;2.6947,.6005,-2.2277;-.14,-.7583,.9158;.1454,-1.2879,-.3452;.8178,-1.1518,1.835;-1.4038,-1.1572,1.3214; 0.000000 3.006505 0.000000 3.650684 0.964150 0.000000 3.296054 6.020515 6.682492 0.000000 3.487743 5.881746 6.535544 0.963371 0.000000 3.284567 0.988485 1.550967 5.919799 5.628906 0.000000 3.238934 6.009282 6.561551 0.963694 1.516792 5.983564 0.000000 1.037109 2.516815 2.941174 3.987148 4.071364 2.878738 3.746829 0.000000 1.678244 1.481769 1.983860 4.776233 4.750734 1.946574 4.653268 1.035449 0.000000 1.479874 4.071727 4.867446 2.705249 3.072825 4.238962 3.015205 2.516810 3.002186 0.000000 1.971166 4.743005 5.497829 1.722969 2.168532 4.788695 2.134706 2.917713 3.571878 0.987155 0.000000 1.997592 4.591351 5.339601 3.124761 3.706740 4.917946 3.344136 2.964847 3.503219 0.963734 1.551045 0.000000 4.111973 2.693446 3.116079 5.885306 5.339556 1.712387 6.065442 3.865022 3.218838 4.818008 5.108190 5.678179 0.000000 3.714983 2.975101 3.389664 5.163832 4.569468 2.112445 5.286767 3.462377 3.048350 4.458847 4.592105 5.357050 0.963685 0.000000 4.196662 3.094953 3.712273 5.738765 5.188804 2.177583 6.068204 4.183157 3.581470 4.610389 4.907456 5.486179 0.963239 1.519794 0.000000 2.161880 3.411326 3.611470 3.830141 3.719848 3.472433 3.380316 1.508374 2.154409 3.429503 3.413087 3.988283 3.959976 3.273509 4.445606 0.000000 2.647428 3.757966 4.111993 3.445343 2.998649 3.447544 3.225076 2.380686 2.777649 3.535083 3.320222 4.321968 3.303933 2.427764 3.688995 1.397140 0.000000 3.270173 3.409585 3.229181 5.190616 5.019811 3.507246 4.688396 2.337042 2.551868 4.671560 4.766546 5.185912 4.088174 3.519402 4.806109 1.384599 2.285539 0.000000 2.696018 4.653051 4.844646 3.452437 3.569455 4.811951 2.717015 2.340776 3.261096 3.678212 3.428950 4.021277 5.288261 4.542598 5.699425 1.385943 2.279183 2.280176 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5122,-.639,-1.0961;2.4933,-.6898,-1.1534;3.0621,.0738,-1.305;-3.2008,-.9617,.7832;-2.6945,-.9859,1.6024;2.6357,-.9346,-.2064;-3.2289,-.0253,.5573;.1305,.1748,-1.0898;1.1017,-.1809,-1.1381;-1.4215,-1.8064,-1.0713;-2.107,-1.567,-.4025;-1.8874,-1.8347,-1.9144;2.6357,-1.274,1.472;1.8672,-.7655,1.754;2.3521,-2.1913,1.5492;-.1152,1.1731,.014;-.1275,.5237,1.251;.9033,2.11,-.0316;-1.3437,1.7708,-.2188; 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1.3322557 0.7344495 0.6418390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -1.82525285e-01 -2.16529558e+00 -5.81061604e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002199408 -0.002643764 0.002976817 0.001313730 0.002227960 -0.000252077 0.001745511 0.000249416 0.002117079 -0.001234670 0.001971223 -0.001054431 0.002158759 -0.001816443 -0.002465567 0.000580317 -0.000400277 -0.000292008 -0.000862465 -0.001589455 0.003516347 0.000013229 0.001526909 -0.000491236 -0.003338651 -0.002526238 0.000365892 0.000440573 0.001352485 -0.001613234 -0.000967293 -0.001090904 -0.000606463 -0.001717474 0.002367223 0.000614355 0.002299169 0.000758851 0.000883943 -0.003686369 -0.003740796 0.001275726 0.000290888 0.001682436 -0.003219978 -0.000164069 0.008719106 -0.001559981 0.003548780 -0.002557998 -0.008751244 0.008726401 -0.002109392 0.006702233 -0.011345774 -0.002380343 0.001853827 0.011345774 0.003230303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107190497297 -707.107193330103 -0.000002832806 -707.107193330509 -0.000000000406 -707.107193365295 -0.000000034786 -707.107193365919 -0.000000000624 -707.107193365991 -0.000000000072 -707.107193365993 -0.000000000002 -707.107193366 7 7.048370846969e+02 -2.794421256880e+03 8.244054929503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9699.300S Fri Apr 21 22:35:51 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.570039 -0.743246 0.322634 -0.579223 0.301911 0.435385 0.303300 -0.916171 0.584387 -0.765961 0.445455 0.336857 -0.602220 0.313013 0.314338 0.923409 -0.415490 -0.410164 -0.418253 -0.00000 -24.65719 -24.65480 -24.65089 -19.16802 -19.13836 -19.13821 -19.13583 -19.13506 -6.87422 -1.21211 -1.16914 -1.16599 -1.06797 -1.03221 -1.02856 -1.01762 -1.01488 -0.59703 -0.58648 -0.54989 -0.54780 -0.54490 -0.53922 -0.53062 -0.51242 -0.50336 -0.44593 -0.43557 -0.42879 -0.41793 -0.41319 -0.40802 -0.40339 -0.39506 -0.38915 -0.37983 -0.36889 -0.34453 -0.33628 -0.33239 -0.33186 -0.00489 0.01811 0.02982 0.03075 0.07405 0.07833 0.09203 0.10196 0.12241 0.12810 0.14059 0.14406 0.15071 0.15723 0.16270 0.17257 0.17313 0.17730 0.18463 0.19766 0.20284 0.20829 0.21283 0.23061 0.23267 0.24213 0.24669 0.25660 0.26586 0.27246 0.27555 0.28107 0.28817 0.29450 0.29865 0.31104 0.32051 0.32681 0.33736 0.34167 0.35752 0.36564 0.37518 0.38978 0.40586 0.42557 0.43626 0.47022 0.48852 0.50160 0.50671 0.51736 0.52079 0.53311 0.54306 0.54691 0.55574 0.57609 0.58706 0.63935 0.64763 0.66814 0.69931 0.74849 0.92237 0.93825 0.93883 0.94902 0.96810 0.97339 0.98437 0.99892 1.00201 1.02021 1.02992 1.07251 1.07923 1.08326 1.09381 1.09991 1.16931 1.22524 1.22930 1.24052 1.25060 1.28039 1.29094 1.30596 1.32144 1.33819 1.34692 1.35106 1.35635 1.36856 1.37577 1.38334 1.39440 1.40224 1.41687 1.43098 1.45195 1.47277 1.48282 1.52324 1.53594 1.57554 1.58393 1.59047 1.61659 1.63261 1.64555 1.73004 1.73985 1.75329 1.76494 1.80234 1.86276 1.94929 1.97177 2.00143 2.00912 2.01524 2.02423 2.04684 2.08771 2.18202 2.19769 2.25870 2.28315 2.31448 2.33928 2.36704 2.37603 2.40692 2.59128 2.60764 2.62033 2.65619 2.67789 2.69344 2.73224 2.73832 2.81502 2.86809 3.08006 3.08287 3.09550 3.10838 3.11641 3.15687 3.16520 3.19364 3.23273 3.25451 3.29069 3.30406 3.32260 3.32499 3.45385 3.58359 3.65928 3.69745 3.70483 3.76933 3.78791 3.79720 3.80492 3.80701 3.83017 3.83433 3.87080 3.87727 3.87926 3.89106 3.90480 3.92813 3.94998 3.96846 4.08066 4.23667 4.25350 4.37601 4.63230 4.64864 4.98535 4.98839 4.99208 5.00233 5.06773 5.34285 5.36341 5.38114 5.40357 5.52981 5.60808 5.61798 5.64275 5.64624 5.76381 6.29293 6.31961 6.33941 6.36976 6.42189 6.43920 6.48199 6.60061 6.62772 14.53032 49.85530 49.86645 49.88214 49.90946 49.94870 66.81883 66.83038 66.84380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.571237 -0.745614 0.332488 -0.645499 0.316604 0.431165 0.323755 -0.868096 0.579804 -0.754033 0.436903 0.335289 -0.655826 0.321457 0.323484 0.903767 -0.402388 -0.396971 -0.407525 -0.00000 6.56952333e-02 -2.03640430e+00 6.98447717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1670 -5.1760 1.7753 5.4746 -51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320 1.3242 -10.0639 8.7397 -1.1887 -2.0705 5.4320 28.0120 -1.1056 26.0644 -17.4159 -26.7498 -4.3664 4.7816 -16.9788 -2.9286 -14.7434 -1368.0224 -568.7990 -257.9124 -31.5908 -55.5474 37.5189 34.9218 -2.3163 -5.5942 -283.5134 -153.2324 -135.5400 13.2743 30.0447 -24.1643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.1071934 1.992E-9 2.175E-5 0.5950461,-3.3547336,2.7596875,0.6505542,0.1431894,7.6806305 C01 [X(B1F3H10O5)] 0.0874292 1.7089624 -1.3080105 0.000046187 -0.000028323 0.000054573 0.000008963 -0.000011940 0.000015949 -0.000007334 -0.000001535 0.000010208 0.000004637 -0.000030665 -0.000014198 -0.000007103 0.000025051 -0.000003443 0.000016299 0.000003716 -0.000023925 -0.000000480 0.000013747 -0.000010492 -0.000027309 0.000033313 -0.000021394 0.000001092 0.000003301 0.000016653 0.000029551 0.000003120 -0.000055840 -0.000021975 0.000027415 0.000002313 -0.000011081 -0.000003559 0.000037773 0.000033901 -0.000019792 0.000027567 -0.000022400 -0.000004342 -0.000021577 -0.000006980 0.000018279 0.000001318 0.000020489 -0.000026157 0.000030450 -0.000007688 -0.000005600 -0.000018940 -0.000014402 -0.000000096 -0.000020184 -0.000034365 0.000004065 -0.000006810 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 5H2O-BF3/ CONF7 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; Optimization 5H2O-BF3/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0267 1.531 0.9661 0.9867 1.5296 0.9658 0.9707 1.7617 1.7657 1.0269 1.4977 0.9869 0.9662 0.9713 0.9657 1.4157 1.3928 1.4063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.9058 110.9839 102.0306 104.9785 111.95 95.916 109.2058 115.0203 114.3625 102.4562 110.6166 105.6779 96.7305 111.9548 105.0419 110.2424 108.1958 107.8642 110.0521 109.1669 111.2898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 177.7799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5522 177.0435 171.6366 181.2117 183.0767 181.5146 189.0902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 144.4252 -86.4515 -103.318 25.8053 117.9931 -134.8005 4.0645 111.2709 -99.7417 146.6845 7.2829 -106.2909 143.5589 -104.3559 14.0158 126.101 65.6994 -173.9097 -53.4123 -61.8806 58.5103 179.0077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00090 0.00253 0.00429 0.00604 0.00777 0.00959 0.00971 0.01067 0.01209 0.01286 0.01305 0.01481 0.01938 0.02099 0.02334 0.02476 0.02923 0.03242 0.03325 0.03493 0.04163 0.04818 0.05121 0.06416 0.06789 0.07591 0.08143 0.08403 0.08488 0.10015 0.10635 0.14204 0.18154 0.19306 0.26886 0.28673 0.32528 0.33503 0.34988 0.39464 0.45128 0.45207 0.49324 0.49810 0.52307 0.52398 0.52475 0.52633 0.63456 0.68009 Angle between quadratic step and forces= 70.54 degrees. 1 2 3 0.00185152 0.00000190 0.00000000 0.00000185 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94027 2.89319 1.82559 1.86463 2.89060 1.82512 1.83439 3.32916 3.33665 1.94051 2.83030 1.86506 1.82581 1.83558 1.82489 2.67536 2.63203 2.65750 1.84840 1.93703 1.78077 1.83222 1.95390 1.67405 1.90600 2.00748 1.99600 1.78820 1.93062 1.84443 1.68827 1.95398 1.83333 1.92409 1.88837 1.88259 1.92077 1.90532 1.94237 3.10284 2.90688 3.08999 2.99562 3.16274 3.19529 3.16803 3.30025 2.52070 -1.50886 -1.80324 0.45039 2.05937 -2.35271 0.07094 1.94204 -1.74082 2.56013 0.12711 -1.85513 2.50558 -1.82135 0.24462 2.20088 1.14667 -3.03530 -0.93222 -1.08002 1.02120 3.12427 -0.00005 0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00000 -0.00004 0.00005 0.00003 -0.00003 -0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00060 0.00239 -0.00001 0.00004 -0.00058 -0.00002 -0.00002 0.00207 0.00016 0.00019 0.00025 -0.00011 0.00007 0.00004 0.00003 -0.00001 -0.00019 0.00009 0.00021 0.00013 0.00035 0.00004 -0.00110 -0.00104 -0.00001 -0.00050 0.00039 0.00021 -0.00217 -0.00040 0.00027 -0.00265 -0.00009 -0.00007 0.00003 -0.00019 0.00014 -0.00002 0.00011 -0.00007 -0.00073 0.00018 -0.00043 -0.00047 -0.00001 0.00037 0.00019 0.00023 -0.00020 0.00079 0.00036 0.00177 0.00124 0.00152 0.00099 0.00227 0.00478 0.00158 0.00410 -0.00126 -0.00251 -0.00154 -0.00280 -0.00004 0.00011 0.00014 0.00007 0.00022 0.00026 -0.00060 0.00239 -0.00001 0.00004 -0.00058 -0.00002 -0.00002 0.00207 0.00016 0.00019 0.00025 -0.00011 0.00007 0.00004 0.00003 -0.00001 -0.00019 0.00009 0.00021 0.00013 0.00035 0.00004 -0.00110 -0.00104 -0.00001 -0.00050 0.00039 0.00021 -0.00217 -0.00040 0.00027 -0.00265 -0.00009 -0.00007 0.00003 -0.00019 0.00014 -0.00002 0.00011 -0.00007 -0.00073 0.00018 -0.00043 -0.00047 -0.00001 0.00037 0.00019 0.00023 -0.00020 0.00079 0.00036 0.00177 0.00125 0.00152 0.00099 0.00227 0.00478 0.00159 0.00410 -0.00126 -0.00251 -0.00154 -0.00280 -0.00004 0.00011 0.00014 0.00007 0.00022 0.00026 1.93966 2.89558 1.82558 1.86467 2.89002 1.82510 1.83437 3.33123 3.33681 1.94070 2.83055 1.86495 1.82588 1.83561 1.82491 2.67535 2.63183 2.65759 1.84861 1.93716 1.78112 1.83226 1.95279 1.67301 1.90599 2.00698 1.99639 1.78841 1.92845 1.84403 1.68853 1.95133 1.83323 1.92402 1.88840 1.88239 1.92091 1.90530 1.94248 3.10277 2.90616 3.09017 2.99519 3.16227 3.19529 3.16840 3.30043 2.52093 -1.50906 -1.80245 0.45075 2.06114 -2.35147 0.07245 1.94303 -1.73855 2.56491 0.12870 -1.85103 2.50431 -1.82387 0.24308 2.19808 1.14663 -3.03519 -0.93208 -1.07995 1.02142 3.12453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000020 0.007275 0.001852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.834141e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.0795106812 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0177790263 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.043799 0.000000 3.702017 0.966060 0.000000 3.242190 6.042191 6.773430 0.000000 3.750513 6.281824 7.069967 0.965813 0.000000 3.427296 0.986720 1.558643 6.091069 6.192201 0.000000 2.944658 5.640016 6.292358 0.970715 1.536132 5.660940 0.000000 1.026745 2.555494 3.052139 3.866231 4.337065 2.907848 3.337627 0.000000 1.674023 1.529641 2.081210 4.710723 5.074977 1.985601 4.242870 1.026875 0.000000 1.531009 4.171378 4.937136 2.734610 3.237034 4.539286 2.927068 2.557164 3.063328 0.000000 1.992458 4.834341 5.605340 1.761714 2.304009 5.069508 2.097248 2.919438 3.606689 0.986947 0.000000 2.078267 4.685244 5.355691 3.175146 3.830705 5.198565 3.418576 3.044984 3.576858 0.966176 1.556575 0.000000 4.293022 2.734085 3.207497 6.163256 6.017952 1.765680 5.704643 3.810387 3.208270 5.290990 5.552238 6.124071 0.000000 3.725258 2.930276 3.499037 5.295419 5.143403 2.112617 4.798821 3.268995 2.907203 4.722862 4.852194 5.588877 0.971345 0.000000 4.678613 3.237433 3.832032 6.329304 6.071878 2.307632 5.998389 4.381252 3.788023 5.441587 5.694867 6.314294 0.965688 1.537186 0.000000 2.144338 3.434318 3.854251 3.635706 3.962019 3.396841 2.848404 1.497731 2.136944 3.441239 3.389111 4.056096 3.633855 2.852934 4.290430 0.000000 2.734602 3.625535 4.228952 3.620658 3.589491 3.243658 2.981107 2.390565 2.698494 3.704143 3.542593 4.536277 2.854319 1.910356 3.325917 1.415740 0.000000 3.266016 3.582591 3.668241 4.950968 5.273035 3.498475 4.091120 2.342204 2.623865 4.705910 4.744575 5.234337 3.716424 3.118565 4.570057 1.392808 2.301398 0.000000 2.599650 4.713779 5.132485 2.865261 3.363310 4.764374 1.940430 2.347994 3.271948 3.504322 3.140770 3.960582 4.950418 4.091213 5.529726 1.406289 2.299849 2.310825 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6473,-1.1106,-.6806;2.3736,-1.4821,-.7124;2.9785,-1.2228,-1.4196;-3.2756,-.1019,.9277;-3.1542,-.006,1.881;2.6891,-1.0158,.0979;-2.7216,.5908,.5333;.0592,-.4373,-.9996;.9908,-.8617,-.9193;-1.7185,-2.071,-.1569;-2.3577,-1.459,.2801;-2.2021,-2.4736,-.8901;2.855,-.0372,1.5582;1.9651,.3516,1.5364;2.8717,-.5801,2.3567;-.051,.9297,-.3976;.2101,.8751,.9928;.8764,1.7575,-1.0256;-1.365,1.3868,-.603; 1.3322557 0.7344495 0.6418390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107193366000 -707.107193366 1 7.048370869869e+02 -2.794421260505e+03 8.244054942851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.63D+01 1.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.60D+00 1.53D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.50D-02 2.50D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.05D-05 1.19D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.57D-07 4.09D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.08D-10 1.32D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.82D-13 4.35D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.29D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.361 -0.418 68.588 -1.350 0.926 68.372 68.915 -0.096 64.285 -1.366 0.223 66.204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2473.700S Fri Apr 21 22:41:02 2023 -24.65719 -24.65480 -24.65089 -19.16802 -19.13836 -19.13821 -19.13583 -19.13506 -6.87422 -1.21211 -1.16914 -1.16599 -1.06797 -1.03221 -1.02856 -1.01762 -1.01488 -0.59703 -0.58648 -0.54989 -0.54780 -0.54490 -0.53922 -0.53062 -0.51242 -0.50336 -0.44593 -0.43557 -0.42879 -0.41793 -0.41319 -0.40802 -0.40339 -0.39506 -0.38915 -0.37983 -0.36889 -0.34453 -0.33628 -0.33239 -0.33186 -0.00489 0.01811 0.02982 0.03075 0.07405 0.07833 0.09203 0.10196 0.12241 0.12810 0.14059 0.14406 0.15071 0.15723 0.16270 0.17257 0.17313 0.17730 0.18463 0.19766 0.20284 0.20829 0.21283 0.23061 0.23267 0.24213 0.24669 0.25660 0.26586 0.27246 0.27555 0.28107 0.28817 0.29450 0.29865 0.31104 0.32051 0.32681 0.33736 0.34167 0.35752 0.36564 0.37518 0.38978 0.40586 0.42557 0.43626 0.47022 0.48852 0.50160 0.50671 0.51736 0.52079 0.53311 0.54306 0.54691 0.55574 0.57609 0.58706 0.63935 0.64763 0.66814 0.69931 0.74849 0.92237 0.93825 0.93883 0.94902 0.96810 0.97339 0.98437 0.99892 1.00201 1.02021 1.02992 1.07251 1.07923 1.08326 1.09381 1.09991 1.16931 1.22524 1.22930 1.24052 1.25060 1.28039 1.29094 1.30596 1.32144 1.33819 1.34692 1.35106 1.35635 1.36856 1.37577 1.38334 1.39440 1.40224 1.41687 1.43098 1.45195 1.47277 1.48282 1.52324 1.53594 1.57554 1.58393 1.59047 1.61659 1.63261 1.64555 1.73004 1.73985 1.75329 1.76494 1.80234 1.86276 1.94929 1.97177 2.00143 2.00912 2.01524 2.02423 2.04684 2.08771 2.18202 2.19769 2.25870 2.28315 2.31448 2.33928 2.36704 2.37603 2.40692 2.59128 2.60764 2.62033 2.65619 2.67789 2.69344 2.73224 2.73832 2.81502 2.86809 3.08006 3.08287 3.09550 3.10838 3.11641 3.15687 3.16520 3.19364 3.23273 3.25451 3.29069 3.30406 3.32260 3.32499 3.45385 3.58359 3.65928 3.69745 3.70483 3.76933 3.78791 3.79720 3.80492 3.80701 3.83017 3.83433 3.87080 3.87727 3.87926 3.89106 3.90480 3.92813 3.94998 3.96846 4.08066 4.23667 4.25350 4.37601 4.63230 4.64864 4.98535 4.98839 4.99208 5.00233 5.06773 5.34285 5.36341 5.38114 5.40357 5.52981 5.60808 5.61798 5.64275 5.64624 5.76381 6.29293 6.31961 6.33941 6.36976 6.42189 6.43920 6.48199 6.60061 6.62772 14.53032 49.85530 49.86645 49.88214 49.90946 49.94870 66.81883 66.83038 66.84380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.571237 -0.745614 0.332488 -0.645499 0.316604 0.431165 0.323755 -0.868096 0.579804 -0.754033 0.436903 0.335289 -0.655826 0.321457 0.323484 0.903767 -0.402388 -0.396971 -0.407525 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.018039 -0.005140 0.282944 0.018159 -0.010885 0.903767 -0.402388 -0.396971 -0.407525 -0.00000 6.56952753e-02 -2.03640414e+00 6.98447669e-01 7.33611963e+01 -4.18369988e-01 6.85881678e+01 -1.34961286e+00 9.25534226e-01 6.83716726e+01 -16.2464 -10.5620 -0.0013 -0.0008 -0.0008 6.1078 19.8274 43.2665 45.1294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0220 42.1669 44.2158 73.1926 94.7767 101.2167 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.1071934 6.373E-10 2.175E-5 0.1349955 0.1512824 -706.955911 -706.9549668 -707.0166476 0.5950461,-3.3547338,2.7596878,0.6505543,0.1431896,7.6806302 C01 [X(B1F3H10O5)] 0.0874292 1.7089622 -1.3080104 1.0447482 -0.4433676 0.4970154 -0.4534427 0.6038222 -0.3085156 0.524763 -0.3233161 0.8012763 -1.1441015 -0.1812684 0.1847987 -0.2104564 -1.0221846 -0.171291 0.1742871 -0.1508836 -0.8558493 0.3446669 0.0280129 -0.0481885 0.0531258 0.41595 0.0280364 -0.0107283 -0.0012771 0.3744388 -0.824443 -0.2147308 -0.1082825 -0.2305732 -0.9479919 -0.009126 -0.1145915 -0.0090542 -0.8132997 0.3879785 0.0605891 0.0472783 0.0583363 0.3599779 -0.0517143 0.0171262 -0.0112771 0.3809454 0.4263172 -0.1172541 -0.1575432 -0.1257045 0.7355676 0.3000156 -0.1844238 0.3167051 0.676337 0.4930002 0.0474066 0.0998381 0.0341421 0.3695523 -0.0300143 0.1617499 -0.0505546 0.5385426 -1.5339701 -0.0326298 -0.2274171 -0.0258248 -1.5134614 0.1294971 -0.2362722 0.1229609 -0.8675202 1.4516695 0.541963 -0.0597217 0.5359146 0.5996886 0.0075664 -0.0680202 0.0019186 0.4025466 -0.9298866 0.0045013 -0.303953 0.045881 -1.1282044 0.0708545 -0.3251782 0.0680261 -0.9640491 0.4466424 0.2382581 0.086967 0.2681468 0.9252053 0.1556157 0.1068801 0.1633781 0.4703892 0.3154146 0.0266406 0.0339862 -0.021065 0.4188244 -0.0153976 0.0084749 -0.0253602 0.4002307 -0.8573442 0.0649858 0.1674252 0.0837696 -0.9909419 -0.1213808 0.1665636 -0.1308903 -0.7563371 0.617957 0.0337245 -0.1225263 0.0522565 0.4493069 -0.0317322 -0.1259484 -0.0392756 0.3705427 0.3989586 -0.0148631 -0.0621349 -0.0187797 0.4188796 -0.0108988 -0.0204587 0.0155932 0.3095477 2.3021065 -0.0233056 0.043066 0.0043475 2.416386 -0.0233134 -0.0773064 -0.0080102 2.2775897 -0.8274946 0.0423076 0.2601782 0.0426821 -0.6924242 -0.157352 0.2944752 -0.1816942 -1.1408518 -0.8374477 0.1734958 -0.3172021 0.1541337 -0.7152559 0.199107 -0.2829838 0.1980389 -0.9432604 -1.2747719 -0.2344659 -0.0135838 -0.2468898 -0.7026965 0.0400435 -0.0084082 0.0449723 -0.6612193 72.7409387|1.0957046|69.3237361|1.7918453|0.9528002|68.2563619 0.000046181 -0.000028318 0.000054566 0.000008952 -0.000011927 0.000015945 -0.000007330 -0.000001535 0.000010219 0.000004629 -0.000030660 -0.000014197 -0.000007101 0.000025048 -0.000003450 0.000016304 0.000003701 -0.000023936 -0.000000474 0.000013746 -0.000010485 -0.000027309 0.000033309 -0.000021388 0.000001100 0.000003304 0.000016651 0.000029556 0.000003118 -0.000055843 -0.000021975 0.000027413 0.000002312 -0.000011084 -0.000003557 0.000037778 0.000033898 -0.000019791 0.000027571 -0.000022397 -0.000004341 -0.000021577 -0.000006981 0.000018281 0.000001315 0.000020482 -0.000026173 0.000030475 -0.000007686 -0.000005601 -0.000018946 -0.000014413 -0.000000089 -0.000020197 -0.000034350 0.000004072 -0.000006815 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.0795106812 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0177790263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.043799 0.000000 3.702017 0.966060 0.000000 3.242190 6.042191 6.773430 0.000000 3.750513 6.281824 7.069967 0.965813 0.000000 3.427296 0.986720 1.558643 6.091069 6.192201 0.000000 2.944658 5.640016 6.292358 0.970715 1.536132 5.660940 0.000000 1.026745 2.555494 3.052139 3.866231 4.337065 2.907848 3.337627 0.000000 1.674023 1.529641 2.081210 4.710723 5.074977 1.985601 4.242870 1.026875 0.000000 1.531009 4.171378 4.937136 2.734610 3.237034 4.539286 2.927068 2.557164 3.063328 0.000000 1.992458 4.834341 5.605340 1.761714 2.304009 5.069508 2.097248 2.919438 3.606689 0.986947 0.000000 2.078267 4.685244 5.355691 3.175146 3.830705 5.198565 3.418576 3.044984 3.576858 0.966176 1.556575 0.000000 4.293022 2.734085 3.207497 6.163256 6.017952 1.765680 5.704643 3.810387 3.208270 5.290990 5.552238 6.124071 0.000000 3.725258 2.930276 3.499037 5.295419 5.143403 2.112617 4.798821 3.268995 2.907203 4.722862 4.852194 5.588877 0.971345 0.000000 4.678613 3.237433 3.832032 6.329304 6.071878 2.307632 5.998389 4.381252 3.788023 5.441587 5.694867 6.314294 0.965688 1.537186 0.000000 2.144338 3.434318 3.854251 3.635706 3.962019 3.396841 2.848404 1.497731 2.136944 3.441239 3.389111 4.056096 3.633855 2.852934 4.290430 0.000000 2.734602 3.625535 4.228952 3.620658 3.589491 3.243658 2.981107 2.390565 2.698494 3.704143 3.542593 4.536277 2.854319 1.910356 3.325917 1.415740 0.000000 3.266016 3.582591 3.668241 4.950968 5.273035 3.498475 4.091120 2.342204 2.623865 4.705910 4.744575 5.234337 3.716424 3.118565 4.570057 1.392808 2.301398 0.000000 2.599650 4.713779 5.132485 2.865261 3.363310 4.764374 1.940430 2.347994 3.271948 3.504322 3.140770 3.960582 4.950418 4.091213 5.529726 1.406289 2.299849 2.310825 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6473,-1.1106,-.6806;2.3736,-1.4821,-.7124;2.9785,-1.2228,-1.4196;-3.2756,-.1019,.9277;-3.1542,-.006,1.881;2.6891,-1.0158,.0979;-2.7216,.5908,.5333;.0592,-.4373,-.9996;.9908,-.8617,-.9193;-1.7185,-2.071,-.1569;-2.3577,-1.459,.2801;-2.2021,-2.4736,-.8901;2.855,-.0372,1.5582;1.9651,.3516,1.5364;2.8717,-.5801,2.3567;-.051,.9297,-.3976;.2101,.8751,.9928;.8764,1.7575,-1.0256;-1.365,1.3868,-.603; 1.3322557 0.7344495 0.6418390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107193365999 -707.107193366 1 7.048370835954e+02 -2.794421259155e+03 8.244054963267e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54.700S Fri Apr 21 22:41:09 2023 -24.65719 -24.65480 -24.65089 -19.16802 -19.13836 -19.13821 -19.13583 -19.13506 -6.87422 -1.21211 -1.16914 -1.16599 -1.06797 -1.03221 -1.02856 -1.01762 -1.01488 -0.59703 -0.58648 -0.54989 -0.54780 -0.54490 -0.53922 -0.53062 -0.51242 -0.50336 -0.44593 -0.43557 -0.42879 -0.41793 -0.41319 -0.40802 -0.40339 -0.39506 -0.38915 -0.37983 -0.36889 -0.34453 -0.33628 -0.33239 -0.33186 -0.00489 0.01811 0.02982 0.03075 0.07405 0.07833 0.09203 0.10196 0.12241 0.12810 0.14059 0.14406 0.15071 0.15723 0.16270 0.17257 0.17313 0.17730 0.18463 0.19766 0.20284 0.20829 0.21283 0.23061 0.23267 0.24213 0.24669 0.25660 0.26586 0.27246 0.27555 0.28107 0.28817 0.29450 0.29865 0.31104 0.32051 0.32681 0.33736 0.34167 0.35752 0.36564 0.37518 0.38978 0.40586 0.42557 0.43626 0.47022 0.48852 0.50160 0.50671 0.51736 0.52079 0.53311 0.54306 0.54691 0.55574 0.57609 0.58706 0.63935 0.64763 0.66814 0.69931 0.74849 0.92237 0.93825 0.93883 0.94902 0.96810 0.97339 0.98437 0.99892 1.00201 1.02021 1.02992 1.07251 1.07923 1.08326 1.09381 1.09991 1.16931 1.22524 1.22930 1.24052 1.25060 1.28039 1.29094 1.30596 1.32144 1.33819 1.34692 1.35106 1.35635 1.36856 1.37577 1.38334 1.39440 1.40224 1.41687 1.43098 1.45195 1.47277 1.48282 1.52324 1.53594 1.57554 1.58393 1.59047 1.61659 1.63261 1.64555 1.73004 1.73985 1.75329 1.76494 1.80234 1.86276 1.94929 1.97177 2.00143 2.00912 2.01524 2.02423 2.04684 2.08771 2.18202 2.19769 2.25870 2.28315 2.31448 2.33928 2.36704 2.37603 2.40692 2.59128 2.60764 2.62033 2.65619 2.67789 2.69344 2.73224 2.73832 2.81502 2.86809 3.08006 3.08287 3.09550 3.10838 3.11641 3.15687 3.16520 3.19364 3.23273 3.25451 3.29069 3.30406 3.32260 3.32499 3.45385 3.58359 3.65928 3.69745 3.70483 3.76933 3.78791 3.79720 3.80492 3.80701 3.83017 3.83433 3.87080 3.87727 3.87926 3.89106 3.90480 3.92813 3.94998 3.96846 4.08066 4.23667 4.25350 4.37601 4.63230 4.64864 4.98535 4.98839 4.99208 5.00233 5.06773 5.34285 5.36341 5.38114 5.40357 5.52981 5.60808 5.61798 5.64275 5.64624 5.76381 6.29293 6.31961 6.33941 6.36976 6.42189 6.43920 6.48199 6.60061 6.62772 14.53032 49.85530 49.86645 49.88214 49.90946 49.94870 66.81883 66.83038 66.84380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.571237 -0.745614 0.332488 -0.645499 0.316604 0.431165 0.323755 -0.868096 0.579804 -0.754033 0.436903 0.335289 -0.655826 0.321457 0.323484 0.903767 -0.402388 -0.396971 -0.407525 0.00000 0.1670 -5.1760 1.7753 5.4746 -51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320 1.3242 -10.0639 8.7397 -1.1887 -2.0705 5.4320 28.0120 -1.1056 26.0644 -17.4159 -26.7498 -4.3664 4.7816 -16.9788 -2.9286 -14.7434 -1368.0225 -568.7990 -257.9124 -31.5908 -55.5474 37.5189 34.9218 -2.3163 -5.5942 -283.5134 -153.2324 -135.5400 13.2743 30.0447 -24.1643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071934 RMSD=7.499e-10 Dipole=0.0874292,1.7089624,-1.3080105 Quadrupole=0.5950457,-3.3547334,2.7596876,0.6505543,0.1431895,7.6806305 PG=C01 [X(B1F3H10O5)] 0 -0.7976239174 1.1996319482 0.1451998517 0 2.1545853366 1.8567171277 0.4878544288 0 2.6436656718 1.8938844282 1.3201345796 0 -3.0693250781 -0.5168218056 -1.405592975 0 -2.7854631127 -0.8956067644 -2.247459283 0 2.6228067466 1.192257049 -0.0715012859 0 -2.5577974413 -0.9922687543 -0.7313696553 0 -0.124229102 0.7338079216 0.7646780954 0 0.7869810328 1.2005184967 0.684995425 0 -1.809196903 1.8363175654 -0.8115337634 0 -2.3369868744 1.0583156063 -1.1118925983 0 -2.4270601787 2.3998643623 -0.3276362708 0 3.0764721924 -0.1751441723 -1.0922994167 0 2.2145678093 -0.6226401024 -1.0728213406 0 3.2016987558 0.087583946 -2.0130845484 0 -0.068404124 -0.7570624406 0.6328164438 0 0.4194538757 -1.1177478965 -0.6463321294 0 0.7779531189 -1.2498876306 1.6231282692 0 -1.3755567151 -1.2528575496 0.7850961798 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.0795106812 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0177790263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.043799 0.000000 3.702017 0.966060 0.000000 3.242190 6.042191 6.773430 0.000000 3.750513 6.281824 7.069967 0.965813 0.000000 3.427296 0.986720 1.558643 6.091069 6.192201 0.000000 2.944658 5.640016 6.292358 0.970715 1.536132 5.660940 0.000000 1.026745 2.555494 3.052139 3.866231 4.337065 2.907848 3.337627 0.000000 1.674023 1.529641 2.081210 4.710723 5.074977 1.985601 4.242870 1.026875 0.000000 1.531009 4.171378 4.937136 2.734610 3.237034 4.539286 2.927068 2.557164 3.063328 0.000000 1.992458 4.834341 5.605340 1.761714 2.304009 5.069508 2.097248 2.919438 3.606689 0.986947 0.000000 2.078267 4.685244 5.355691 3.175146 3.830705 5.198565 3.418576 3.044984 3.576858 0.966176 1.556575 0.000000 4.293022 2.734085 3.207497 6.163256 6.017952 1.765680 5.704643 3.810387 3.208270 5.290990 5.552238 6.124071 0.000000 3.725258 2.930276 3.499037 5.295419 5.143403 2.112617 4.798821 3.268995 2.907203 4.722862 4.852194 5.588877 0.971345 0.000000 4.678613 3.237433 3.832032 6.329304 6.071878 2.307632 5.998389 4.381252 3.788023 5.441587 5.694867 6.314294 0.965688 1.537186 0.000000 2.144338 3.434318 3.854251 3.635706 3.962019 3.396841 2.848404 1.497731 2.136944 3.441239 3.389111 4.056096 3.633855 2.852934 4.290430 0.000000 2.734602 3.625535 4.228952 3.620658 3.589491 3.243658 2.981107 2.390565 2.698494 3.704143 3.542593 4.536277 2.854319 1.910356 3.325917 1.415740 0.000000 3.266016 3.582591 3.668241 4.950968 5.273035 3.498475 4.091120 2.342204 2.623865 4.705910 4.744575 5.234337 3.716424 3.118565 4.570057 1.392808 2.301398 0.000000 2.599650 4.713779 5.132485 2.865261 3.363310 4.764374 1.940430 2.347994 3.271948 3.504322 3.140770 3.960582 4.950418 4.091213 5.529726 1.406289 2.299849 2.310825 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6473,-1.1106,-.6806;2.3736,-1.4821,-.7124;2.9785,-1.2228,-1.4196;-3.2756,-.1019,.9277;-3.1542,-.006,1.881;2.6891,-1.0158,.0979;-2.7216,.5908,.5333;.0592,-.4373,-.9996;.9908,-.8617,-.9193;-1.7185,-2.071,-.1569;-2.3577,-1.459,.2801;-2.2021,-2.4736,-.8901;2.855,-.0372,1.5582;1.9651,.3516,1.5364;2.8717,-.5801,2.3567;-.051,.9297,-.3976;.2101,.8751,.9928;.8764,1.7575,-1.0256;-1.365,1.3868,-.603; 1.3322557 0.7344495 0.6418390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.14D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107193365999 -707.107193366 1 7.048370835954e+02 -2.794421259155e+03 8.244054963267e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9954 155.07 0.0456 0.000 39 42 -0.10927 40 42 -0.19064 40 43 0.23018 41 42 0.60889 41 43 -0.10188 -706.813369073 2 Singlet-A 8.0138 154.71 0.0904 0.000 40 42 0.61891 41 42 0.19458 41 43 0.21388 3 Singlet-A 8.1410 152.30 0.0614 0.000 38 43 0.14130 39 42 0.65778 41 42 0.13694 4 Singlet-A 8.3569 148.36 0.0674 0.000 38 42 0.64723 39 43 0.22918 5 Singlet-A 8.8261 140.47 0.0268 0.000 40 42 -0.24509 41 43 0.63362 6 Singlet-A 8.8411 140.24 0.0092 0.000 39 43 0.10056 40 43 0.62494 41 42 -0.24978 7 Singlet-A 8.9054 139.22 0.0013 0.000 37 42 0.31334 38 42 -0.21752 39 43 0.54340 40 42 0.10840 40 43 -0.12088 8 Singlet-A 9.0584 136.87 0.0195 0.000 37 42 0.57646 38 43 -0.16258 39 43 -0.28496 41 45 0.11605 9 Singlet-A 9.0901 136.39 0.0055 0.000 37 42 0.18602 38 43 0.45417 39 42 -0.15796 39 43 -0.16016 39 45 -0.15744 40 44 0.12087 41 45 -0.35422 10 Singlet-A 9.1363 135.70 0.0013 0.000 38 43 0.22458 39 45 -0.12911 40 43 -0.11717 40 44 -0.27064 40 45 0.39282 41 43 -0.10324 41 44 -0.31681 41 45 0.18459 11 Singlet-A 9.1884 134.94 0.0040 0.000 38 43 0.34745 40 45 -0.35127 41 45 0.46636 12 Singlet-A 9.2279 134.36 0.0036 0.000 40 44 -0.41460 40 45 0.14966 41 44 0.52588 13 Singlet-A 9.2534 133.99 0.0065 0.000 38 43 0.17316 39 45 0.36333 40 44 0.36216 40 45 0.35368 41 44 0.18441 41 45 0.16106 14 Singlet-A 9.2733 133.70 0.0046 0.000 38 43 0.13840 39 45 0.52685 40 44 -0.25398 40 45 -0.13986 41 44 -0.22413 41 45 -0.18767 15 Singlet-A 9.3290 132.90 0.0035 0.000 36 42 0.53819 38 45 -0.12555 39 44 0.39687 16 Singlet-A 9.3370 132.79 0.0012 0.000 36 42 -0.41321 38 45 -0.11298 39 44 0.53268 17 Singlet-A 9.4598 131.06 0.0175 0.000 38 45 0.64478 39 44 0.19035 39 46 0.10541 18 Singlet-A 9.5520 129.80 0.0065 0.000 35 42 -0.15826 38 44 0.65964 19 Singlet-A 9.5772 129.46 0.0201 0.000 35 42 0.62764 37 43 -0.15618 38 44 0.16031 20 Singlet-A 9.7331 127.38 0.0009 0.000 34 42 0.63998 35 43 0.13744 37 43 -0.15582 PT2346.900S Fri Apr 21 22:46:03 2023 -24.65719 -24.65480 -24.65089 -19.16802 -19.13836 -19.13821 -19.13583 -19.13506 -6.87422 -1.21211 -1.16914 -1.16599 -1.06797 -1.03221 -1.02856 -1.01762 -1.01488 -0.59703 -0.58648 -0.54989 -0.54780 -0.54490 -0.53922 -0.53062 -0.51242 -0.50336 -0.44593 -0.43557 -0.42879 -0.41793 -0.41319 -0.40802 -0.40339 -0.39506 -0.38915 -0.37983 -0.36889 -0.34453 -0.33628 -0.33239 -0.33186 -0.00489 0.01811 0.02982 0.03075 0.07405 0.07833 0.09203 0.10196 0.12241 0.12810 0.14059 0.14406 0.15071 0.15723 0.16270 0.17257 0.17313 0.17730 0.18463 0.19766 0.20284 0.20829 0.21283 0.23061 0.23267 0.24213 0.24669 0.25660 0.26586 0.27246 0.27555 0.28107 0.28817 0.29450 0.29865 0.31104 0.32051 0.32681 0.33736 0.34167 0.35752 0.36564 0.37518 0.38978 0.40586 0.42557 0.43626 0.47022 0.48852 0.50160 0.50671 0.51736 0.52079 0.53311 0.54306 0.54691 0.55574 0.57609 0.58706 0.63935 0.64763 0.66814 0.69931 0.74849 0.92237 0.93825 0.93883 0.94902 0.96810 0.97339 0.98437 0.99892 1.00201 1.02021 1.02992 1.07251 1.07923 1.08326 1.09381 1.09991 1.16931 1.22524 1.22930 1.24052 1.25060 1.28039 1.29094 1.30596 1.32144 1.33819 1.34692 1.35106 1.35635 1.36856 1.37577 1.38334 1.39440 1.40224 1.41687 1.43098 1.45195 1.47277 1.48282 1.52324 1.53594 1.57554 1.58393 1.59047 1.61659 1.63261 1.64555 1.73004 1.73985 1.75329 1.76494 1.80234 1.86276 1.94929 1.97177 2.00143 2.00912 2.01524 2.02423 2.04684 2.08771 2.18202 2.19769 2.25870 2.28315 2.31448 2.33928 2.36704 2.37603 2.40692 2.59128 2.60764 2.62033 2.65619 2.67789 2.69344 2.73224 2.73832 2.81502 2.86809 3.08006 3.08287 3.09550 3.10838 3.11641 3.15687 3.16520 3.19364 3.23273 3.25451 3.29069 3.30406 3.32260 3.32499 3.45385 3.58359 3.65928 3.69745 3.70483 3.76933 3.78791 3.79720 3.80492 3.80701 3.83017 3.83433 3.87080 3.87727 3.87926 3.89106 3.90480 3.92813 3.94998 3.96846 4.08066 4.23667 4.25350 4.37601 4.63230 4.64864 4.98535 4.98839 4.99208 5.00233 5.06773 5.34285 5.36341 5.38114 5.40357 5.52981 5.60808 5.61798 5.64275 5.64624 5.76381 6.29293 6.31961 6.33941 6.36976 6.42189 6.43920 6.48199 6.60061 6.62772 14.53032 49.85530 49.86645 49.88214 49.90946 49.94870 66.81883 66.83038 66.84380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.571237 -0.745614 0.332488 -0.645499 0.316604 0.431165 0.323755 -0.868096 0.579804 -0.754033 0.436903 0.335289 -0.655826 0.321457 0.323484 0.903767 -0.402388 -0.396971 -0.407525 0.00000 0.1670 -5.1760 1.7753 5.4746 -51.0528 -62.4410 -43.6373 -1.1887 -2.0705 5.4320 1.3242 -10.0639 8.7397 -1.1887 -2.0705 5.4320 28.0120 -1.1056 26.0644 -17.4159 -26.7498 -4.3664 4.7816 -16.9788 -2.9286 -14.7434 -1368.0225 -568.7990 -257.9124 -31.5908 -55.5474 37.5189 34.9218 -2.3163 -5.5942 -283.5134 -153.2324 -135.5400 13.2743 30.0447 -24.1643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071934 RMSD=7.499e-10 PG=C01 [X(B1F3H10O5)] 0 -0.7976239174 1.1996319482 0.1451998517 0 2.1545853366 1.8567171277 0.4878544288 0 2.6436656718 1.8938844282 1.3201345796 0 -3.0693250781 -0.5168218056 -1.405592975 0 -2.7854631127 -0.8956067644 -2.247459283 0 2.6228067466 1.192257049 -0.0715012859 0 -2.5577974413 -0.9922687543 -0.7313696553 0 -0.124229102 0.7338079216 0.7646780954 0 0.7869810328 1.2005184967 0.684995425 0 -1.809196903 1.8363175654 -0.8115337634 0 -2.3369868744 1.0583156063 -1.1118925983 0 -2.4270601787 2.3998643623 -0.3276362708 0 3.0764721924 -0.1751441723 -1.0922994167 0 2.2145678093 -0.6226401024 -1.0728213406 0 3.2016987558 0.087583946 -2.0130845484 0 -0.068404124 -0.7570624406 0.6328164438 0 0.4194538757 -1.1177478965 -0.6463321294 0 0.7779531189 -1.2498876306 1.6231282692 0 -1.3755567151 -1.2528575496 0.7850961798 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7976,1.1996,.1452;2.1546,1.8567,.4879;2.6437,1.8939,1.3201;-3.0693,-.5168,-1.4056;-2.7855,-.8956,-2.2475;2.6228,1.1923,-.0715;-2.5578,-.9923,-.7314;-.1242,.7338,.7647;.787,1.2005,.685;-1.8092,1.8363,-.8115;-2.337,1.0583,-1.1119;-2.4271,2.3999,-.3276;3.0765,-.1751,-1.0923;2.2146,-.6226,-1.0728;3.2017,.0876,-2.0131;-.0684,-.7571,.6328;.4195,-1.1177,-.6463;.778,-1.2499,1.6231;-1.3756,-1.2529,.7851; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 558.0795106812 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0177790263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.043799 0.000000 3.702017 0.966060 0.000000 3.242190 6.042191 6.773430 0.000000 3.750513 6.281824 7.069967 0.965813 0.000000 3.427296 0.986720 1.558643 6.091069 6.192201 0.000000 2.944658 5.640016 6.292358 0.970715 1.536132 5.660940 0.000000 1.026745 2.555494 3.052139 3.866231 4.337065 2.907848 3.337627 0.000000 1.674023 1.529641 2.081210 4.710723 5.074977 1.985601 4.242870 1.026875 0.000000 1.531009 4.171378 4.937136 2.734610 3.237034 4.539286 2.927068 2.557164 3.063328 0.000000 1.992458 4.834341 5.605340 1.761714 2.304009 5.069508 2.097248 2.919438 3.606689 0.986947 0.000000 2.078267 4.685244 5.355691 3.175146 3.830705 5.198565 3.418576 3.044984 3.576858 0.966176 1.556575 0.000000 4.293022 2.734085 3.207497 6.163256 6.017952 1.765680 5.704643 3.810387 3.208270 5.290990 5.552238 6.124071 0.000000 3.725258 2.930276 3.499037 5.295419 5.143403 2.112617 4.798821 3.268995 2.907203 4.722862 4.852194 5.588877 0.971345 0.000000 4.678613 3.237433 3.832032 6.329304 6.071878 2.307632 5.998389 4.381252 3.788023 5.441587 5.694867 6.314294 0.965688 1.537186 0.000000 2.144338 3.434318 3.854251 3.635706 3.962019 3.396841 2.848404 1.497731 2.136944 3.441239 3.389111 4.056096 3.633855 2.852934 4.290430 0.000000 2.734602 3.625535 4.228952 3.620658 3.589491 3.243658 2.981107 2.390565 2.698494 3.704143 3.542593 4.536277 2.854319 1.910356 3.325917 1.415740 0.000000 3.266016 3.582591 3.668241 4.950968 5.273035 3.498475 4.091120 2.342204 2.623865 4.705910 4.744575 5.234337 3.716424 3.118565 4.570057 1.392808 2.301398 0.000000 2.599650 4.713779 5.132485 2.865261 3.363310 4.764374 1.940430 2.347994 3.271948 3.504322 3.140770 3.960582 4.950418 4.091213 5.529726 1.406289 2.299849 2.310825 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6473,-1.1106,-.6806;2.3736,-1.4821,-.7124;2.9785,-1.2228,-1.4196;-3.2756,-.1019,.9277;-3.1542,-.006,1.881;2.6891,-1.0158,.0979;-2.7216,.5908,.5333;.0592,-.4373,-.9996;.9908,-.8617,-.9193;-1.7185,-2.071,-.1569;-2.3577,-1.459,.2801;-2.2021,-2.4736,-.8901;2.855,-.0372,1.5582;1.9651,.3516,1.5364;2.8717,-.5801,2.3567;-.051,.9297,-.3976;.2101,.8751,.9928;.8764,1.7575,-1.0256;-1.365,1.3868,-.603; 1.3322557 0.7344495 0.6418390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.17D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111005243578 -707.143238383748 -0.032233140170 -707.143392376937 -0.000153993189 -707.143549699279 -0.000157322342 -707.143558652597 -0.000008953318 -707.143559424200 -0.000000771602 -707.143559454864 -0.000000030664 -707.143559463384 -0.000000008521 -707.143559463431 -0.000000000046 -707.143559463489 -0.000000000058 -707.143559463 10 7.047347158262e+02 -2.794622290108e+03 8.246725289508e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1043S Fri Apr 21 22:48:14 2023 -24.65511 -24.65271 -24.64880 -19.16586 -19.13795 -19.13781 -19.13551 -19.13475 -6.86360 -1.20806 -1.16584 -1.16268 -1.06564 -1.03102 -1.02723 -1.01637 -1.01353 -0.59348 -0.58415 -0.54813 -0.54635 -0.54288 -0.53776 -0.52833 -0.50942 -0.50044 -0.44515 -0.43461 -0.42737 -0.41726 -0.41266 -0.40730 -0.40275 -0.39458 -0.38872 -0.37900 -0.36841 -0.34445 -0.33621 -0.33260 -0.33205 -0.00535 0.01728 0.02933 0.02965 0.07104 0.07612 0.09076 0.09885 0.11887 0.12527 0.13875 0.14186 0.14864 0.15259 0.16076 0.16694 0.16976 0.17165 0.18214 0.19357 0.19878 0.20164 0.20834 0.22668 0.22792 0.23390 0.23931 0.24726 0.25563 0.25812 0.26635 0.27448 0.27979 0.28467 0.29138 0.29755 0.30167 0.31170 0.32422 0.33421 0.34727 0.36019 0.36614 0.37979 0.38681 0.40583 0.40714 0.41437 0.43327 0.46008 0.47059 0.47717 0.48780 0.49636 0.50999 0.52349 0.52711 0.53651 0.53946 0.54878 0.55499 0.57891 0.59786 0.61463 0.62457 0.63598 0.65898 0.66817 0.67575 0.68585 0.70135 0.70383 0.71976 0.73715 0.76598 0.78014 0.78794 0.80098 0.81011 0.81844 0.82162 0.82783 0.84933 0.87112 0.88413 0.91192 0.92211 0.93396 0.94195 0.95742 0.96331 0.97856 0.98339 1.00531 1.01267 1.02184 1.02784 1.04280 1.04672 1.06231 1.07911 1.09386 1.09911 1.10902 1.11765 1.12579 1.14149 1.15295 1.16169 1.16530 1.18424 1.19017 1.19762 1.22593 1.23033 1.25450 1.25987 1.26356 1.27646 1.28580 1.30543 1.31454 1.32356 1.33252 1.33822 1.35256 1.37351 1.37406 1.38612 1.38949 1.40037 1.40629 1.43656 1.44608 1.46306 1.47304 1.48983 1.49703 1.51010 1.54427 1.55375 1.55895 1.59076 1.59506 1.60995 1.61497 1.62986 1.64255 1.66106 1.66605 1.67444 1.69042 1.71005 1.72920 1.76408 1.77208 1.79094 1.79639 1.82416 1.85596 1.87051 1.90851 1.98931 2.02235 2.02483 2.07819 2.11410 2.14737 2.16518 2.19715 2.23556 2.26832 2.28786 2.29772 2.35161 2.40499 2.51236 2.55693 2.62107 2.64291 2.67142 2.72085 2.73765 2.75317 2.76784 2.78967 2.79559 2.81735 2.82526 2.84534 2.84826 2.96570 3.05823 3.10928 3.13066 3.14099 3.16447 3.18949 3.24746 3.26171 3.28637 3.29387 3.30219 3.32217 3.35543 3.37155 3.38503 3.39711 3.42999 3.44217 3.45370 3.46591 3.49945 3.50144 3.51870 3.53469 3.54065 3.62468 3.65705 3.68026 3.71275 3.74156 3.76609 3.78286 3.82520 3.98623 4.02119 4.02720 4.03183 4.03552 4.10428 4.14905 4.18889 4.20089 4.25622 4.27455 4.29068 4.29562 4.30973 4.32532 4.37765 4.60079 4.61263 4.62446 4.62643 4.63844 4.65970 4.67839 4.69802 4.70383 4.71431 4.71883 4.74772 4.75523 4.76548 4.80460 4.81498 4.84216 4.84297 4.86795 4.89122 4.92622 4.94856 4.96346 4.99185 5.02595 5.03473 5.04615 5.06889 5.06996 5.09240 5.10011 5.12960 5.15313 5.16509 5.17199 5.18869 5.22914 5.25073 5.25815 5.28952 5.30141 5.31613 5.32666 5.35309 5.36268 5.38823 5.40957 5.42076 5.43481 5.44381 5.47263 5.48276 5.54950 5.56474 5.59582 5.60239 5.61674 5.63091 5.64781 5.69349 5.71289 5.72613 5.74902 5.75553 5.79388 5.80924 5.81576 5.88902 5.92582 6.07641 6.39393 6.44953 6.47406 6.49068 6.53631 6.56876 6.63851 6.64406 6.64763 6.65088 6.66971 6.70541 6.72632 6.75029 6.75333 6.77959 6.86243 6.89986 6.91254 6.93367 6.94722 6.95575 6.98034 6.99802 7.00518 7.02932 7.04791 7.08113 7.08987 7.13277 7.16667 7.21873 7.34290 7.36286 7.39959 7.42638 7.44663 7.64070 8.03939 8.04857 14.35566 14.35977 14.37901 14.38088 14.40455 14.40873 14.41864 14.42076 14.44242 14.44676 14.45132 14.46139 14.46941 14.47600 14.58464 14.66876 14.66983 14.67611 14.68151 14.77416 14.94286 15.04230 15.04408 15.07433 15.07702 16.00187 19.32216 19.34409 19.35266 19.36231 19.37732 19.38117 19.39981 19.40176 19.43724 19.45518 19.50561 19.54599 19.58175 19.61059 19.61832 49.99312 50.00054 50.01504 50.02711 50.10684 66.98179 67.05856 67.07018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.669753 -0.790396 0.295470 -0.672691 0.286666 0.488447 0.364581 -1.154040 0.672062 -0.819066 0.502746 0.304764 -0.708864 0.392042 0.295068 1.246767 -0.469829 -0.454701 -0.448778 -0.00000 0.1739 -5.2512 1.7034 5.5233 -50.1315 -61.7634 -43.6572 -1.0856 -2.0241 5.3072 1.7192 -9.9127 8.1935 -1.0856 -2.0241 5.3072 27.0904 -2.2057 25.1799 -16.8298 -26.6785 -3.8113 4.6719 -16.8720 -2.9816 -14.1366 -1345.0113 -563.5063 -259.2874 -28.1192 -53.1527 36.2319 34.3855 -2.9591 -5.8851 -282.7088 -153.6654 -135.2032 12.6961 29.6018 -23.8457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435595 RMSD=2.874e-09 Dipole=0.0839979,1.7460732,-1.290862 Quadrupole=0.8855627,-3.3634446,2.4778818,0.6304177,0.2432433,7.445696 PG=C01 [X(B1F3H10O5)] 0 -0.7976239174 1.1996319482 0.1451998517 0 2.1545853366 1.8567171277 0.4878544288 0 2.6436656718 1.8938844282 1.3201345796 0 -3.0693250781 -0.5168218056 -1.405592975 0 -2.7854631127 -0.8956067644 -2.247459283 0 2.6228067466 1.192257049 -0.0715012859 0 -2.5577974413 -0.9922687543 -0.7313696553 0 -0.124229102 0.7338079216 0.7646780954 0 0.7869810328 1.2005184967 0.684995425 0 -1.809196903 1.8363175654 -0.8115337634 0 -2.3369868744 1.0583156063 -1.1118925983 0 -2.4270601787 2.3998643623 -0.3276362708 0 3.0764721924 -0.1751441723 -1.0922994167 0 2.2145678093 -0.6226401024 -1.0728213406 0 3.2016987558 0.087583946 -2.0130845484 0 -0.068404124 -0.7570624406 0.6328164438 0 0.4194538757 -1.1177478965 -0.6463321294 0 0.7779531189 -1.2498876306 1.6231282692 0 -1.3755567151 -1.2528575496 0.7850961798