Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF78 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5539,1.5291;.0253,3.0492,-1.1865;-.3805,2.3676,-.6179;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1265,2.417;-.56,-2.1524,2.6136;2.6519,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.652,-3.0642,-.0954;1.5835,-2.9223,-.2954;.2014,-2.3342,-.5419;-1.6766,-.0459,-.4585;-.6101,-.6629,-1.1488;-2.3285,-1.0039,.3233;-2.5792,.4757,-1.3903; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071852/Gau-24241.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071852/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF78 #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/ CONF78 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 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 15 7 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0355 1.0506 1.0123 1.4883 1.4425 0.9892 1.7124 0.976 0.9619 1.7167 1.8214 1.5774 0.9649 1.468 0.9644 0.9616 0.9862 1.6298 0.9643 0.9995 0.9633 0.9671 1.4123 1.3978 1.3982 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 6 6 6 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 107.2768 106.1437 105.4769 104.1058 104.5138 105.281 102.6226 104.5115 112.6329 107.8288 115.7747 112.4459 101.4739 106.4959 104.928 104.8264 107.0692 105.4981 104.922 106.7431 105.3529 104.7906 99.4205 104.0947 106.9969 111.3551 111.3225 109.0393 108.9479 109.1095 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 11 5 1 5 13 1 1 11 5 1 5 13 2 3 4 6 8 15 18 2 3 4 6 8 15 18 11 16 19 7 7 13 16 11 16 19 7 7 13 16 21 4 3 16 12 1 7 21 4 3 16 12 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.6034 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 178.7653 172.125 177.771 179.8738 177.9264 177.6232 180.0931 177.3244 182.619 182.9634 185.8404 179.7536 181.6506 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 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 15 15 15 6 6 9 9 2 2 12 12 6 6 6 8 8 8 10 10 10 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 16 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 14 18 14 18 20 21 20 21 23 24 25 23 24 25 23 24 25 3 17 3 17 -158.5242 90.9132 -36.5933 -46.2809 -156.8435 75.65 -38.6249 -147.5327 72.5404 -36.3675 50.9922 161.9875 -61.1241 49.8713 135.1946 -111.9692 10.6439 25.9117 138.7479 -98.639 121.2767 8.6113 12.0736 -100.5918 64.0323 -42.3854 173.2471 66.8294 66.6828 -174.2537 -52.2512 -50.9785 68.0849 -169.9126 -175.5441 -56.4806 65.5219 -148.1289 -37.3785 -36.8301 73.9203 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 799.5354980084 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= 1.40D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00259 0.00311 0.00357 0.00467 0.00545 0.00705 0.01242 0.01371 0.01704 0.01783 0.01959 0.02508 0.02663 0.02759 0.03137 0.03531 0.03784 0.04091 0.04432 0.04623 0.05039 0.05419 0.05663 0.05826 0.06234 0.06464 0.07160 0.07257 0.07628 0.08031 0.08502 0.08535 0.09018 0.09435 0.09870 0.09958 0.10237 0.10788 0.10995 0.11318 0.12195 0.13280 0.14270 0.15604 0.20666 0.24101 0.25258 0.26744 0.33431 0.38496 0.40513 0.41436 0.42636 0.43883 0.46058 0.47149 0.49518 0.50511 0.51362 0.53439 0.54407 0.54621 0.54852 0.55100 0.55529 0.58184 1.14220 1.45739 -2.17766554e-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 D41 1.93472 1.95062 1.92460 2.93245 2.86755 1.86702 3.31453 1.85351 1.82412 3.31874 3.41586 2.94848 1.82540 2.76235 1.82607 1.82399 1.86363 3.22375 1.82680 1.87561 1.82503 1.83977 2.69797 2.67229 2.66716 1.85528 1.86273 1.86641 1.83233 1.87482 1.92500 1.73722 1.87640 1.96806 1.94039 1.97236 1.95644 1.73565 1.91320 1.84057 1.83870 1.92359 1.84347 1.86938 1.87532 1.84155 1.92057 1.76167 1.83348 1.86493 1.94904 1.94654 1.89607 1.90265 1.90324 3.02977 3.11881 2.96708 3.09174 3.12991 3.07042 3.09412 3.08894 3.13704 3.18532 3.10103 3.22578 3.18612 3.20731 -2.80372 1.49623 -0.72455 -0.84571 -2.82895 1.23346 -0.73958 -2.65062 1.21713 -0.69391 0.74908 2.71911 -1.23003 0.74000 2.73329 -1.53412 0.64558 0.67806 2.69383 -1.40965 1.85686 -0.18472 -0.13668 -2.17826 1.33608 -0.56614 -2.99772 1.38324 1.03011 3.10119 -1.04755 -0.92329 1.14779 -3.00094 -3.13253 -1.06145 1.07299 -2.37252 -0.38483 -0.39175 1.59594 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00010 0.00019 0.00012 -0.00036 -0.00050 -0.00007 0.00026 -0.00004 -0.00001 -0.00066 0.00014 -0.00009 0.00000 -0.00027 0.00001 -0.00003 0.00003 -0.00081 -0.00001 0.00011 -0.00001 -0.00012 0.00009 0.00009 -0.00006 -0.00026 0.00019 -0.00013 -0.00002 -0.00007 -0.00046 -0.00009 0.00047 0.00021 -0.00005 -0.00050 -0.00001 0.00053 -0.00057 -0.00005 0.00002 -0.00058 -0.00021 -0.00010 0.00023 -0.00004 -0.00002 -0.00016 -0.00009 0.00012 0.00002 0.00008 -0.00009 -0.00009 -0.00005 0.00006 0.00021 -0.00051 0.00033 0.00017 0.00016 0.00014 0.00029 -0.00005 0.00036 0.00031 -0.00019 -0.00026 -0.00009 0.00042 -0.00001 0.00042 0.00022 -0.00021 0.00021 0.00030 0.00027 0.00014 0.00011 0.00019 0.00020 0.00010 0.00012 -0.00114 -0.00102 -0.00062 -0.00052 -0.00039 0.00001 -0.00033 0.00049 0.00001 0.00083 -0.00019 0.00007 -0.00076 -0.00050 -0.00031 -0.00033 -0.00032 -0.00001 -0.00003 -0.00002 0.00047 0.00045 0.00046 0.00037 0.00037 0.00003 0.00003 -0.00008 -0.00013 -0.00011 0.00024 0.00022 0.00000 0.00018 0.00001 0.00002 -0.00003 0.00011 0.00023 -0.00001 0.00012 -0.00000 0.00004 0.00007 -0.00006 0.00001 0.00003 0.00002 0.00009 0.00003 0.00002 0.00003 0.00028 -0.00003 0.00016 -0.00001 0.00007 -0.00007 0.00003 0.00015 -0.00009 -0.00004 -0.00014 0.00009 -0.00018 0.00009 0.00007 -0.00006 -0.00003 -0.00030 0.00015 0.00009 0.00011 0.00022 0.00008 0.00006 -0.00009 -0.00001 0.00002 0.00007 -0.00002 0.00002 0.00004 -0.00013 -0.00032 -0.00018 0.00001 0.00043 -0.00010 -0.00013 -0.00013 -0.00045 -0.00011 -0.00006 0.00025 -0.00003 -0.00004 -0.00021 -0.00017 0.00035 0.00018 0.00022 -0.00038 -0.00042 -0.00009 -0.00012 -0.00019 0.00001 -0.00031 -0.00011 -0.00025 -0.00026 -0.00004 -0.00021 -0.00021 -0.00000 -0.00011 -0.00003 -0.00018 -0.00009 0.00003 -0.00009 0.00009 -0.00003 -0.00011 -0.00009 -0.00005 -0.00000 0.00002 0.00006 0.00009 0.00011 0.00015 0.00016 0.00038 -0.00011 0.00012 0.00002 0.00006 0.00001 -0.00012 -0.00028 -0.00007 0.00044 -0.00003 0.00001 -0.00070 0.00025 0.00014 -0.00001 -0.00015 0.00001 0.00002 0.00011 -0.00086 0.00000 0.00013 0.00000 -0.00002 0.00012 0.00010 -0.00002 0.00003 0.00016 0.00004 -0.00003 0.00001 -0.00053 -0.00006 0.00063 0.00012 -0.00008 -0.00065 0.00008 0.00035 -0.00047 0.00002 -0.00004 -0.00062 -0.00050 0.00004 0.00032 0.00007 0.00020 -0.00009 -0.00003 0.00003 0.00001 0.00010 -0.00002 -0.00011 -0.00002 0.00010 0.00007 -0.00083 0.00016 0.00017 0.00061 0.00005 0.00016 -0.00018 -0.00009 0.00020 -0.00026 -0.00000 -0.00012 0.00038 -0.00022 0.00024 0.00057 -0.00003 0.00043 -0.00009 -0.00015 0.00005 -0.00001 -0.00000 0.00021 -0.00020 0.00001 -0.00139 -0.00127 -0.00067 -0.00072 -0.00060 0.00000 -0.00044 0.00046 -0.00017 0.00074 -0.00016 -0.00003 -0.00066 -0.00053 -0.00042 -0.00042 -0.00037 -0.00001 -0.00002 0.00004 0.00056 0.00055 0.00061 0.00053 0.00076 -0.00008 0.00015 1.93474 1.95068 1.92461 2.93233 2.86726 1.86695 3.31497 1.85348 1.82413 3.31804 3.41612 2.94862 1.82539 2.76220 1.82608 1.82401 1.86374 3.22289 1.82680 1.87575 1.82504 1.83975 2.69809 2.67239 2.66714 1.85531 1.86289 1.86645 1.83230 1.87483 1.92447 1.73715 1.87703 1.96818 1.94031 1.97171 1.95652 1.73599 1.91272 1.84059 1.83867 1.92298 1.84296 1.86942 1.87565 1.84161 1.92077 1.76158 1.83345 1.86496 1.94905 1.94664 1.89604 1.90254 1.90322 3.02987 3.11888 2.96625 3.09190 3.13008 3.07102 3.09417 3.08910 3.13686 3.18523 3.10123 3.22552 3.18612 3.20719 -2.80334 1.49601 -0.72430 -0.84514 -2.82898 1.23389 -0.73967 -2.65077 1.21718 -0.69392 0.74907 2.71932 -1.23024 0.74001 2.73190 -1.53540 0.64491 0.67734 2.69323 -1.40965 1.85642 -0.18426 -0.13684 -2.17752 1.33592 -0.56617 -2.99839 1.38271 1.02969 3.10077 -1.04792 -0.92330 1.14778 -3.00091 -3.13198 -1.06090 1.07360 -2.37198 -0.38407 -0.39183 1.59609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.001653 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.042029e-07 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 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 15 7 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0238 1.0322 1.0185 1.5518 1.5174 0.988 1.754 0.9808 0.9653 1.7562 1.8076 1.5603 0.966 1.4618 0.9663 0.9652 0.9862 1.7059 0.9667 0.9925 0.9658 0.9736 1.4277 1.4141 1.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 106.2998 106.7266 106.9376 104.9847 107.4192 110.2945 99.5352 107.5098 112.7614 111.1763 113.0077 112.0956 99.4453 109.6181 105.4567 105.3499 110.2138 105.623 107.1078 107.4482 105.5128 110.0408 100.936 105.0504 106.8524 111.6717 111.5285 108.6367 109.0136 109.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 13 1 1 11 5 1 5 2 3 4 6 8 15 18 2 3 4 6 8 15 11 16 19 7 7 13 16 11 16 19 7 7 13 21 4 3 16 12 1 7 21 4 3 16 12 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6947 170.0012 177.1437 179.3306 175.922 177.2801 176.9833 179.7392 182.5052 177.6762 184.8234 182.5512 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 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 15 15 15 6 6 9 9 2 2 12 12 6 6 6 8 8 8 10 10 10 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 14 18 14 18 20 21 20 21 23 24 25 23 24 25 23 24 25 3 17 3 -160.6412 85.7278 -41.5134 -48.4557 -162.0867 70.6721 -42.3746 -151.8693 69.7367 -39.758 42.919 155.7934 -70.4758 42.3987 156.606 -87.8988 36.989 38.85 154.3452 -80.767 106.3905 -10.5837 -7.8311 -124.8052 76.5519 -32.4375 -171.7569 79.2537 59.0209 177.685 -60.0202 -52.9004 65.7637 -171.9414 -179.481 -60.8169 61.4779 -135.9352 -22.049 -22.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255284828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5538,1.5291;.0253,3.0492,-1.1864;-.3805,2.3676,-.6178;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1264,2.417;-.56,-2.1524,2.6137;2.6518,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.6519,-3.0642,-.0955;1.5835,-2.9224,-.2954;.2014,-2.3341,-.5419;-1.6766,-.046,-.4585;-.6101,-.6629,-1.1488;-2.3286,-1.0039,.3233;-2.5792,.4757,-1.3903; 0.000000 1.035488 0.000000 1.050568 1.679907 0.000000 2.860412 1.944047 3.045753 0.000000 4.185004 5.038002 4.013320 6.242337 0.000000 3.463989 4.246310 3.456130 5.436434 0.975987 0.000000 2.586820 3.033921 2.997232 4.064938 2.796114 1.821424 0.000000 1.012255 1.637004 1.641923 3.165988 3.494380 2.657373 1.577436 0.000000 4.804798 5.561633 4.570123 6.524955 0.961857 1.528167 3.149943 4.063161 0.000000 3.054017 3.471655 3.671469 4.613499 3.195792 2.264792 0.964865 2.085970 3.616548 0.000000 2.521978 1.488289 2.983357 0.989234 6.316673 5.476369 4.029138 2.947570 6.723469 4.417623 0.000000 2.946826 1.989987 3.599686 1.549214 6.468392 5.559259 3.917023 3.114161 6.847386 4.145841 0.964357 0.000000 4.058727 4.924135 3.308481 6.062474 2.702460 3.083868 4.287637 3.981843 3.102797 4.976183 6.218689 6.747794 0.000000 4.799314 5.582968 3.977561 6.495254 3.103027 3.587133 4.846684 4.685344 3.226347 5.598036 6.775741 7.318909 0.961574 0.000000 3.916315 4.815368 3.359599 6.010959 1.716677 2.176996 3.600094 3.604155 2.177729 4.230208 6.140473 6.541042 0.986199 1.543547 0.000000 2.492298 2.964622 1.442461 3.767915 4.182809 3.896443 3.926644 2.909951 4.589487 4.740992 3.987337 4.718478 2.628462 3.065601 3.031935 0.000000 2.879886 3.137439 1.930514 3.462170 4.340533 4.009631 3.912927 3.126769 4.561599 4.814675 3.910844 4.607097 3.040042 3.247044 3.342017 0.964285 0.000000 2.938570 3.631740 1.977462 4.609366 3.481765 3.399093 3.887955 3.133815 3.897686 4.687858 4.803966 5.447956 1.629755 2.121489 2.118404 0.999496 1.561792 0.000000 3.832869 3.217516 3.624850 1.712440 6.241537 5.553696 4.461599 3.937119 6.292131 5.212235 2.695116 3.104758 5.930676 6.113804 5.923539 3.777377 3.079894 4.539484 0.000000 3.862691 3.373591 3.415116 2.168553 6.235498 5.651992 4.807867 4.116482 6.309500 5.630403 3.070814 3.694603 5.512530 5.642077 5.657149 3.244279 2.512939 4.052388 0.963294 0.000000 3.565814 3.140077 3.363404 2.099973 5.424649 4.738233 3.705299 3.444232 5.412994 4.502392 2.971751 3.251207 5.380183 5.546144 5.255721 3.547760 2.807452 4.149025 0.967108 1.522161 0.000000 3.458685 3.559064 3.721633 3.853780 3.606434 2.744185 1.468002 2.580156 3.580856 2.041471 4.103868 3.888710 5.029928 5.369494 4.388567 4.422152 4.078331 4.503398 3.829361 4.350734 2.961395 0.000000 3.448450 3.504281 3.328582 3.451874 3.766262 3.085214 2.315551 2.830975 3.631716 3.174923 3.980527 4.046905 4.483756 4.656271 4.047088 3.617956 3.038759 3.769709 2.910116 3.262757 1.954493 1.412313 0.000000 3.790041 3.530493 4.272665 3.419477 4.924170 4.005947 2.367139 3.069756 4.962325 2.590130 3.605538 3.113274 6.223600 6.612169 5.652736 5.166036 4.801656 5.463336 3.647423 4.400866 2.986457 1.397808 2.288338 0.000000 4.744046 4.938104 4.952531 5.196497 3.667068 3.001641 2.366993 3.800716 3.357364 2.650903 5.481337 5.197644 5.582383 5.792832 4.806818 5.500763 5.121107 5.399721 4.964676 5.483964 4.043129 1.398193 2.287349 2.277818 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:.2137,-1.3468,-1.5235;1.2317,-1.4623,-1.3735;-.2759,-1.8493,-.7415;2.6723,-1.4868,-.0684;-3.017,1.0614,-.393;-2.0743,1.1005,-.6429;-.289,1.1366,-1.0021;.0174,-.3644,-1.378;-3.0667,1.5798,.4157;-.2149,1.6637,-1.8068;2.6796,-1.5871,-1.0525;3.103,-.7853,-1.3808;-3.3745,-1.5073,.3667;-3.6821,-1.468,1.2769;-3.2653,-.5652,.0963;-.9342,-2.484,.3741;-.5035,-2.1201,1.1564;-1.8683,-2.129,.3972;2.4191,-1.2609,1.6101;1.8995,-2.0239,1.8853;1.7773,-.5382,1.5776;.4989,1.6909,.1056;.3926,.7834,1.1825;1.8452,1.8264,-.2453;.0037,2.9346,.5093; 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0.6843202 0.5925720 0.4116849 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= 1.45D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -6.20010198e-01 -1.53745696e+00 4.42671517e-01 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 0.001091463 0.000306870 0.000457111 0.000750385 0.002982329 -0.000699511 -0.002134305 -0.000095611 0.002674385 0.000076309 -0.000861420 -0.000309238 0.001849476 0.003308994 0.000983477 -0.002122458 -0.003955885 0.002784418 0.001095845 0.001837554 0.000596763 -0.000804399 -0.000016423 -0.000807109 -0.001559397 -0.000016351 -0.003925347 -0.001692679 -0.000112911 -0.000155830 0.000598246 -0.001791985 0.001522433 -0.002369627 -0.000649397 0.001384287 0.001851394 0.001471133 0.002289204 0.001777366 -0.000226745 -0.003903723 -0.001896633 0.000874935 0.000097714 0.002452903 -0.000010269 0.000019164 -0.000205695 -0.002486093 -0.001747998 0.000155705 -0.000673672 0.000067855 -0.000271292 -0.002168375 0.000999464 0.003582824 -0.000392562 -0.000745009 -0.003208078 0.004313599 -0.002357920 0.004826865 0.005782068 0.004310961 0.007341722 -0.004179068 -0.003499487 -0.004771694 -0.007568843 0.006516219 -0.006414246 0.004328129 -0.006552281 0.007568843 0.002817857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073141490364 -860.073144674106 -0.000003183742 -860.073144662141 0.000000011965 -860.073144720164 -0.000000058024 -860.073144720634 -0.000000000470 -860.073144720791 -0.000000000156 -860.073144721 6 8.572632492789e+02 -3.639627715197e+03 1.121989317459e+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) PT15019.200S Tue Apr 25 06:38:01 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 -0.722866 0.514145 0.493833 0.423032 -0.715191 0.407012 -0.818508 0.490942 0.307768 0.322232 -0.716959 0.318497 -0.767622 0.318231 0.448659 -0.714438 0.307149 0.481501 -0.602834 0.303622 0.305435 0.952614 -0.448577 -0.445308 -0.442368 -0.00000 -24.64668 -24.63765 -24.63720 -19.17480 -19.13628 -19.13553 -19.13375 -19.13222 -19.12645 -19.12556 -6.85492 -1.19599 -1.15424 -1.14851 -1.08007 -1.02947 -1.02650 -1.02206 -1.01510 -1.01037 -1.00349 -0.57812 -0.57565 -0.56958 -0.54323 -0.54243 -0.53956 -0.53591 -0.53246 -0.52532 -0.49817 -0.49605 -0.44451 -0.42914 -0.42505 -0.41626 -0.41339 -0.41150 -0.40802 -0.39622 -0.39449 -0.38591 -0.38357 -0.36746 -0.36258 -0.34012 -0.33609 -0.33046 -0.32982 -0.32616 -0.32236 -0.00825 0.01697 0.02101 0.03137 0.06146 0.06577 0.07917 0.08726 0.09492 0.11131 0.12529 0.13132 0.13264 0.14232 0.14672 0.14867 0.15250 0.15674 0.16874 0.17705 0.18329 0.18411 0.19614 0.19766 0.20446 0.21183 0.21865 0.22437 0.23004 0.23597 0.24131 0.25503 0.25747 0.25995 0.27063 0.27146 0.27375 0.27937 0.28335 0.28613 0.28909 0.29546 0.29703 0.30225 0.30585 0.31926 0.32761 0.33430 0.34773 0.35304 0.36422 0.36673 0.38430 0.39930 0.40544 0.43612 0.44568 0.46068 0.47733 0.49286 0.50106 0.50808 0.51119 0.53154 0.54244 0.54396 0.55114 0.57002 0.57359 0.58923 0.59025 0.60370 0.61788 0.63514 0.64978 0.66158 0.66541 0.68386 0.69817 0.75919 0.91887 0.93466 0.94976 0.96300 0.96680 0.98072 0.98564 0.99707 0.99952 1.01798 1.03374 1.04106 1.04507 1.05405 1.06885 1.07786 1.09732 1.09856 1.11022 1.12388 1.13261 1.17611 1.18984 1.20440 1.22511 1.22660 1.26085 1.28277 1.29484 1.30210 1.31866 1.32125 1.33722 1.34060 1.35072 1.35991 1.36966 1.37489 1.38606 1.40318 1.40774 1.41764 1.43015 1.43911 1.45194 1.45574 1.47827 1.48122 1.50581 1.52059 1.53855 1.56519 1.56608 1.58993 1.60086 1.61066 1.62666 1.63910 1.64744 1.66649 1.67143 1.70395 1.70690 1.75580 1.76174 1.77952 1.80177 1.85473 1.88451 1.97029 1.99884 2.01324 2.02740 2.03131 2.04180 2.04859 2.07140 2.10641 2.15825 2.21124 2.26235 2.27924 2.29743 2.30149 2.35025 2.38155 2.40157 2.43774 2.47140 2.50437 2.58817 2.60101 2.61464 2.64367 2.65469 2.69942 2.72413 2.72952 2.75044 2.77773 2.79437 2.81698 2.86347 2.90213 3.07943 3.08853 3.09985 3.10981 3.11474 3.11621 3.12617 3.14745 3.15392 3.17283 3.17443 3.20049 3.21214 3.27684 3.29608 3.30402 3.30697 3.31507 3.32994 3.33429 3.50404 3.50666 3.67442 3.69505 3.70411 3.71722 3.73595 3.78427 3.80612 3.81041 3.82986 3.84051 3.84483 3.85955 3.87824 3.89157 3.89960 3.90211 3.90678 3.92079 3.92814 3.93106 3.96774 3.97442 4.09986 4.22632 4.24764 4.36977 4.65023 4.65762 4.96279 4.98343 4.99337 5.01078 5.03355 5.10407 5.18761 5.32230 5.36111 5.38371 5.39136 5.41154 5.41340 5.55218 5.63342 5.64538 5.66035 5.66650 5.69086 5.72802 5.74975 6.31806 6.32688 6.35200 6.40593 6.42387 6.45250 6.49955 6.57670 6.65207 14.54880 49.86698 49.88947 49.89919 49.91329 49.92922 49.94320 49.97635 66.82905 66.84594 66.86053 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 -0.715745 0.508796 0.500664 0.409005 -0.742420 0.416172 -0.797231 0.514624 0.317007 0.332145 -0.708856 0.317540 -0.755229 0.318014 0.436945 -0.707438 0.302956 0.455777 -0.621692 0.309021 0.298634 0.910508 -0.425751 -0.442632 -0.430814 -0.00000 -4.48484943e-01 -1.22423915e+00 1.03486695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1399 -3.1117 0.2630 3.3244 -75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086 -1.9029 -10.0478 11.9507 -10.1740 -14.8532 -17.0086 4.0938 -4.3036 5.5093 -5.4811 30.4431 23.9175 -6.5456 -4.9827 10.0819 -5.6419 -1615.0684 -1416.2268 -430.2346 -61.7092 -213.7936 -73.6334 -99.3495 -53.1458 -62.2515 -519.4633 -314.8788 -238.5939 -19.7120 16.7634 25.2015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0731447 9.712E-9 2.54E-5 -5.7266291,-3.0226897,8.7493187,-11.3984775,-14.3929356,-3.3354132 C01 [X(B1F3H14O7)] 1.302307 0.0705552 0.0981239 0.000003212 -0.000028634 -0.000054712 0.000003300 0.000032711 0.000019902 -0.000009787 0.000013110 0.000037502 -0.000008790 -0.000000745 0.000035542 0.000015468 -0.000009356 0.000013652 0.000005104 0.000004877 -0.000015678 -0.000053043 0.000037211 -0.000027727 0.000029786 0.000001957 0.000025064 -0.000003104 -0.000011683 -0.000024949 0.000013623 -0.000018367 0.000023603 0.000012373 -0.000021291 -0.000023469 0.000006124 0.000018160 0.000015382 0.000080458 0.000007515 0.000010684 -0.000010710 -0.000024569 -0.000031869 -0.000085469 -0.000011630 0.000009286 -0.000015610 -0.000020772 0.000006208 0.000007014 -0.000011707 0.000000057 -0.000012364 0.000060399 -0.000056119 0.000014562 -0.000006890 0.000036693 0.000007640 -0.000000892 -0.000015264 -0.000002556 0.000010839 -0.000008605 -0.000002488 0.000011758 0.000024623 0.000018414 -0.000001595 -0.000019530 -0.000016928 -0.000020913 0.000030304 0.000003770 -0.000009493 -0.000010576 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF78 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; Optimization 7H2O-BF3/ CONF78 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/CONF78/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 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 15 7 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0238 1.0322 1.0185 1.5518 1.5174 0.988 1.754 0.9808 0.9653 1.7562 1.8076 1.5603 0.966 1.4618 0.9663 0.9652 0.9862 1.7059 0.9667 0.9925 0.9658 0.9736 1.4277 1.4141 1.4114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 8 8 10 2 2 4 14 14 15 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 8 10 22 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 106.2998 106.7266 106.9376 104.9847 107.4192 110.2945 99.5352 107.5098 112.7614 111.1763 113.0077 112.0956 99.4453 109.6181 105.4567 105.3499 110.2138 105.623 107.1078 107.4482 105.5128 110.0408 100.936 105.0504 106.8524 111.6717 111.5285 108.6367 109.0136 109.0477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 5 1 5 13 1 1 11 5 1 5 13 2 3 4 6 8 15 18 2 3 4 6 8 15 18 11 16 19 7 7 13 16 11 16 19 7 7 13 16 21 4 3 16 12 1 7 21 4 3 16 12 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.5931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6947 170.0012 177.1437 179.3306 175.922 177.2801 176.9833 179.7392 182.5052 177.6762 184.8234 182.5512 183.7654 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 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 9 9 9 15 15 15 6 6 9 9 2 2 12 12 6 6 6 8 8 8 10 10 10 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 16 6 10 22 6 10 22 4 12 4 12 17 18 17 18 8 10 22 8 10 22 14 18 14 18 20 21 20 21 23 24 25 23 24 25 23 24 25 3 17 3 17 -160.6412 85.7278 -41.5134 -48.4557 -162.0867 70.6721 -42.3746 -151.8693 69.7367 -39.758 42.919 155.7934 -70.4758 42.3987 156.606 -87.8988 36.989 38.85 154.3452 -80.767 106.3905 -10.5837 -7.8311 -124.8052 76.5519 -32.4375 -171.7569 79.2537 59.0209 177.685 -60.0202 -52.9004 65.7637 -171.9414 -179.481 -60.8169 61.4779 -135.9352 -22.049 -22.4457 91.4405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00121 0.00162 0.00189 0.00277 0.00326 0.00376 0.00497 0.00517 0.00668 0.00861 0.00950 0.01035 0.01113 0.01204 0.01267 0.01311 0.01410 0.01454 0.01496 0.01602 0.01661 0.01806 0.01864 0.02111 0.02188 0.02475 0.02481 0.02614 0.02799 0.03035 0.03281 0.03509 0.03762 0.04639 0.05194 0.05697 0.06168 0.06442 0.06849 0.07037 0.07128 0.07691 0.07818 0.08167 0.11946 0.15901 0.17801 0.19357 0.25991 0.26391 0.33192 0.34792 0.34913 0.36238 0.38512 0.42269 0.44659 0.45243 0.46509 0.48156 0.49580 0.52295 0.52425 0.52431 0.52629 0.52664 0.57915 1.23075 Angle between quadratic step and forces= 61.45 degrees. 1 2 3 0.00163681 0.00000252 0.00000000 0.00000241 0.00000126 0.00000126 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 D41 1.93472 1.95062 1.92460 2.93245 2.86755 1.86702 3.31453 1.85351 1.82412 3.31874 3.41586 2.94848 1.82540 2.76235 1.82607 1.82399 1.86363 3.22375 1.82680 1.87561 1.82503 1.83977 2.69797 2.67229 2.66716 1.85528 1.86273 1.86641 1.83233 1.87482 1.92500 1.73722 1.87640 1.96806 1.94039 1.97236 1.95644 1.73565 1.91320 1.84057 1.83870 1.92359 1.84347 1.86938 1.87532 1.84155 1.92057 1.76167 1.83348 1.86493 1.94904 1.94654 1.89607 1.90265 1.90324 3.02977 3.11881 2.96708 3.09174 3.12991 3.07042 3.09412 3.08894 3.13704 3.18532 3.10103 3.22578 3.18612 3.20731 -2.80372 1.49623 -0.72455 -0.84571 -2.82895 1.23346 -0.73958 -2.65062 1.21713 -0.69391 0.74908 2.71911 -1.23003 0.74000 2.73329 -1.53412 0.64558 0.67806 2.69383 -1.40965 1.85686 -0.18472 -0.13668 -2.17826 1.33608 -0.56614 -2.99772 1.38324 1.03011 3.10119 -1.04755 -0.92329 1.14779 -3.00094 -3.13253 -1.06145 1.07299 -2.37252 -0.38483 -0.39175 1.59594 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00005 -0.00029 0.00069 -0.00055 -0.00012 0.00059 -0.00003 0.00004 -0.00175 0.00024 0.00159 -0.00003 -0.00009 -0.00000 0.00007 0.00029 -0.00171 -0.00000 0.00030 0.00001 0.00003 0.00015 0.00010 0.00005 0.00036 0.00029 0.00021 -0.00007 0.00192 -0.00210 -0.00165 0.00391 -0.00016 -0.00110 -0.00104 0.00011 -0.00004 -0.00052 0.00013 -0.00018 -0.00242 -0.00321 0.00050 0.00126 0.00021 0.00243 0.00040 0.00001 -0.00001 -0.00000 0.00015 0.00011 -0.00024 -0.00001 -0.00024 0.00007 -0.00094 -0.00010 -0.00008 0.00180 0.00043 -0.00004 -0.00014 -0.00016 0.00077 0.00003 0.00017 -0.00028 0.00052 -0.00266 -0.00099 0.00111 -0.00208 -0.00041 0.00020 0.00024 0.00063 0.00068 -0.00031 0.00071 -0.00088 0.00015 -0.00231 -0.00291 -0.00001 -0.00056 -0.00116 0.00174 -0.00391 0.00029 -0.00399 0.00021 0.00074 0.00003 0.00006 -0.00066 -0.00252 -0.00240 -0.00231 0.00029 0.00041 0.00050 0.00256 0.00268 0.00277 0.00320 0.00455 0.00013 0.00147 -0.00015 0.00005 -0.00029 0.00069 -0.00055 -0.00012 0.00059 -0.00003 0.00004 -0.00175 0.00024 0.00159 -0.00003 -0.00009 -0.00000 0.00007 0.00029 -0.00171 -0.00000 0.00030 0.00001 0.00003 0.00015 0.00010 0.00005 0.00036 0.00029 0.00021 -0.00007 0.00192 -0.00210 -0.00165 0.00391 -0.00016 -0.00110 -0.00104 0.00010 -0.00004 -0.00052 0.00013 -0.00018 -0.00243 -0.00322 0.00050 0.00126 0.00021 0.00243 0.00040 0.00001 -0.00001 -0.00000 0.00015 0.00011 -0.00024 -0.00001 -0.00024 0.00007 -0.00094 -0.00010 -0.00008 0.00180 0.00043 -0.00004 -0.00014 -0.00016 0.00077 0.00003 0.00017 -0.00028 0.00052 -0.00266 -0.00099 0.00110 -0.00208 -0.00041 0.00020 0.00024 0.00063 0.00068 -0.00031 0.00071 -0.00088 0.00014 -0.00231 -0.00291 -0.00001 -0.00056 -0.00116 0.00174 -0.00391 0.00029 -0.00399 0.00021 0.00074 0.00003 0.00006 -0.00066 -0.00252 -0.00240 -0.00231 0.00029 0.00041 0.00050 0.00256 0.00268 0.00277 0.00320 0.00454 0.00013 0.00148 1.93458 1.95067 1.92431 2.93315 2.86700 1.86690 3.31512 1.85348 1.82416 3.31699 3.41610 2.95007 1.82537 2.76227 1.82607 1.82406 1.86392 3.22204 1.82680 1.87592 1.82504 1.83980 2.69812 2.67239 2.66722 1.85564 1.86302 1.86662 1.83226 1.87674 1.92290 1.73556 1.88031 1.96790 1.93929 1.97132 1.95654 1.73560 1.91268 1.84069 1.83852 1.92116 1.84025 1.86988 1.87659 1.84175 1.92300 1.76207 1.83349 1.86492 1.94904 1.94669 1.89617 1.90240 1.90323 3.02954 3.11888 2.96614 3.09164 3.12983 3.07222 3.09455 3.08890 3.13690 3.18515 3.10180 3.22581 3.18629 3.20704 -2.80320 1.49357 -0.72554 -0.84461 -2.83102 1.23305 -0.73938 -2.65037 1.21777 -0.69323 0.74876 2.71982 -1.23092 0.74014 2.73098 -1.53703 0.64557 0.67750 2.69267 -1.40791 1.85296 -0.18443 -0.14066 -2.17805 1.33683 -0.56611 -2.99767 1.38258 1.02759 3.09879 -1.04986 -0.92300 1.14821 -3.00044 -3.12998 -1.05878 1.07576 -2.36932 -0.38028 -0.39162 1.59741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.006349 0.001637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.995338e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 800.3162017559 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) -0.0255299561 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.023812 0.000000 1.032221 1.645260 0.000000 2.860402 1.971638 2.998608 0.000000 4.054556 4.929348 3.928019 6.190466 0.000000 3.380575 4.172797 3.411914 5.394370 0.980837 0.000000 2.576772 3.024182 3.009790 4.075975 2.787135 1.807596 0.000000 1.018456 1.638791 1.647806 3.177584 3.384125 2.576090 1.560268 0.000000 4.840777 5.642479 4.697937 6.717483 0.965283 1.543832 3.209101 4.089435 0.000000 3.083545 3.477954 3.716892 4.621629 3.217937 2.291539 0.965959 2.111019 3.604630 0.000000 2.570937 1.551787 2.971217 0.987985 6.297942 5.483422 4.096882 3.020339 6.915522 4.491756 0.000000 3.056335 2.085360 3.649286 1.555233 6.563943 5.675306 4.086128 3.271252 7.128257 4.312289 0.966314 0.000000 4.168564 4.994972 3.416274 6.016482 2.740175 3.161478 4.380245 4.084791 3.228287 5.150182 6.269604 6.889762 0.000000 4.885836 5.628693 4.087525 6.407413 3.178095 3.638909 4.873453 4.743610 3.406969 5.691007 6.785694 7.404099 0.965216 0.000000 3.957333 4.835536 3.403265 5.966094 1.756199 2.253354 3.677143 3.654665 2.278590 4.380955 6.177120 6.680764 0.986190 1.551827 0.000000 2.549496 2.991846 1.517440 3.721924 4.235716 3.987485 4.058267 3.007805 4.904102 4.900928 3.974413 4.779670 2.696408 3.184289 3.094778 0.000000 2.973558 3.179162 2.024890 3.378703 4.597133 4.277273 4.183295 3.308933 5.127696 5.090110 3.860656 4.652814 3.130572 3.369533 3.506863 0.966701 0.000000 3.005237 3.653711 2.047178 4.522053 3.549788 3.498788 4.001730 3.224566 4.182949 4.855469 4.786822 5.515707 1.705934 2.231530 2.188363 0.992533 1.559765 0.000000 3.756000 3.208137 3.502607 1.753973 6.082139 5.384894 4.356023 3.842804 6.420608 5.105604 2.731748 3.166456 5.647685 5.776471 5.673750 3.631910 2.896799 4.276815 0.000000 3.954000 3.514801 3.466788 2.273788 6.220019 5.637137 4.859637 4.191621 6.589813 5.683253 3.183149 3.813810 5.345745 5.422990 5.537189 3.216462 2.382420 3.900549 0.965766 0.000000 3.409937 3.075664 3.153488 2.161517 5.208149 4.511140 3.565580 3.281181 5.491984 4.370865 3.022073 3.383085 4.993159 5.105890 4.911685 3.337169 2.641791 3.802342 0.973564 1.539100 0.000000 3.396914 3.513432 3.652541 3.816570 3.627968 2.729244 1.461775 2.520736 3.748942 2.032763 4.128788 4.031921 4.943767 5.198725 4.329951 4.444265 4.239588 4.462954 3.656834 4.298167 2.799315 0.000000 3.394079 3.513300 3.241321 3.508648 3.691238 2.988558 2.320601 2.782077 3.811757 3.182311 4.077569 4.263698 4.200730 4.295589 3.808960 3.571974 3.152472 3.587599 2.810894 3.244921 1.840531 1.427706 0.000000 3.684433 3.412541 4.129813 3.252574 4.955307 4.010365 2.379755 2.994661 5.139154 2.625079 3.521816 3.154263 6.118461 6.409840 5.590766 5.085490 4.801387 5.346463 3.372760 4.224644 2.789255 1.414116 2.308341 0.000000 4.715830 4.908809 4.937310 5.155531 3.818671 3.080969 2.375511 3.771737 3.593419 2.625368 5.500936 5.317306 5.554186 5.665688 4.821819 5.592695 5.363238 5.436511 4.788078 5.422254 3.900755 1.411403 2.311577 2.300982 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:.2765,-1.2341,-1.5887;1.284,-1.3427,-1.4427;-.1847,-1.7788,-.8431;2.6866,-1.4155,-.0589;-3.0068,.9456,-.6355;-2.0435,1.0812,-.7606;-.2624,1.2239,-1.0339;.0595,-.2538,-1.4175;-3.2854,1.6602,-.0494;-.1302,1.8162,-1.7855;2.7698,-1.5312,-1.0366;3.2881,-.775,-1.3422;-3.2997,-1.5148,.5347;-3.5379,-1.3834,1.4608;-3.2208,-.6084,.1542;-.8344,-2.5752,.2733;-.3424,-2.3833,1.083;-1.7414,-2.1992,.4183;2.2325,-1.1683,1.6171;1.8289,-1.9706,1.9724;1.4972,-.5379,1.5182;.4579,1.6753,.1552;.1967,.721,1.1845;1.8533,1.7285,-.0682;.0109,2.9446,.5808; 0.6843202 0.5925720 0.4116849 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= 1.45D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073144720773 -860.073144721 1 8.572632326072e+02 -3.639627680072e+03 1.121989299007e+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= 3.54D+01 9.97D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D+00 1.31D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.81D-02 1.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.50D-05 8.93D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-07 3.49D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.58D-13 4.42D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.94D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.210 -1.462 93.517 -2.609 -3.384 90.440 89.897 -1.043 88.355 -3.009 -3.147 85.873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4533.700S Tue Apr 25 06:47:29 2023 -24.64668 -24.63765 -24.63720 -19.17480 -19.13628 -19.13553 -19.13375 -19.13222 -19.12645 -19.12556 -6.85492 -1.19599 -1.15424 -1.14851 -1.08007 -1.02947 -1.02650 -1.02206 -1.01510 -1.01037 -1.00349 -0.57812 -0.57565 -0.56958 -0.54323 -0.54243 -0.53956 -0.53591 -0.53246 -0.52532 -0.49817 -0.49605 -0.44451 -0.42914 -0.42505 -0.41626 -0.41339 -0.41150 -0.40802 -0.39622 -0.39449 -0.38591 -0.38357 -0.36746 -0.36258 -0.34012 -0.33609 -0.33046 -0.32982 -0.32616 -0.32236 -0.00825 0.01697 0.02101 0.03137 0.06146 0.06577 0.07917 0.08726 0.09492 0.11131 0.12529 0.13132 0.13264 0.14232 0.14672 0.14867 0.15250 0.15674 0.16874 0.17705 0.18329 0.18411 0.19614 0.19766 0.20446 0.21183 0.21865 0.22437 0.23004 0.23597 0.24131 0.25503 0.25747 0.25995 0.27063 0.27146 0.27375 0.27937 0.28335 0.28613 0.28909 0.29546 0.29703 0.30225 0.30585 0.31926 0.32761 0.33430 0.34773 0.35304 0.36422 0.36673 0.38430 0.39930 0.40544 0.43612 0.44568 0.46068 0.47733 0.49286 0.50106 0.50808 0.51119 0.53154 0.54244 0.54396 0.55114 0.57002 0.57359 0.58923 0.59025 0.60370 0.61788 0.63514 0.64978 0.66158 0.66541 0.68386 0.69817 0.75919 0.91887 0.93466 0.94976 0.96300 0.96680 0.98072 0.98564 0.99707 0.99952 1.01798 1.03374 1.04106 1.04507 1.05405 1.06885 1.07786 1.09732 1.09856 1.11022 1.12388 1.13261 1.17611 1.18984 1.20440 1.22511 1.22660 1.26085 1.28277 1.29484 1.30210 1.31866 1.32125 1.33722 1.34060 1.35072 1.35991 1.36966 1.37489 1.38606 1.40318 1.40774 1.41764 1.43015 1.43911 1.45194 1.45574 1.47827 1.48122 1.50581 1.52059 1.53855 1.56519 1.56608 1.58993 1.60086 1.61066 1.62666 1.63910 1.64744 1.66649 1.67143 1.70395 1.70690 1.75580 1.76174 1.77952 1.80177 1.85473 1.88451 1.97029 1.99884 2.01324 2.02740 2.03131 2.04180 2.04859 2.07140 2.10641 2.15825 2.21124 2.26235 2.27924 2.29743 2.30149 2.35025 2.38155 2.40157 2.43774 2.47140 2.50437 2.58817 2.60101 2.61464 2.64367 2.65469 2.69942 2.72413 2.72952 2.75044 2.77773 2.79437 2.81698 2.86347 2.90213 3.07943 3.08853 3.09985 3.10981 3.11474 3.11621 3.12617 3.14745 3.15392 3.17283 3.17443 3.20049 3.21214 3.27684 3.29608 3.30402 3.30697 3.31507 3.32994 3.33429 3.50404 3.50666 3.67442 3.69505 3.70411 3.71722 3.73595 3.78427 3.80612 3.81041 3.82986 3.84051 3.84483 3.85955 3.87824 3.89157 3.89960 3.90211 3.90678 3.92079 3.92814 3.93106 3.96774 3.97442 4.09986 4.22632 4.24764 4.36977 4.65023 4.65762 4.96279 4.98343 4.99337 5.01078 5.03355 5.10407 5.18761 5.32230 5.36111 5.38371 5.39136 5.41154 5.41340 5.55218 5.63342 5.64538 5.66035 5.66650 5.69086 5.72802 5.74975 6.31806 6.32688 6.35200 6.40593 6.42387 6.45250 6.49955 6.57670 6.65207 14.54880 49.86698 49.88948 49.89919 49.91329 49.92923 49.94320 49.97635 66.82905 66.84594 66.86053 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 -0.715745 0.508796 0.500664 0.409005 -0.742420 0.416172 -0.797231 0.514624 0.317007 0.332145 -0.708855 0.317539 -0.755228 0.318014 0.436945 -0.707438 0.302956 0.455777 -0.621691 0.309021 0.298634 0.910507 -0.425751 -0.442632 -0.430814 -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 0.808339 -0.009241 -0.465086 0.017689 -0.000269 0.051295 -0.014036 0.910507 -0.425751 -0.442632 -0.430814 -0.00000 -4.48484900e-01 -1.22423933e+00 1.03486084e-01 9.62101173e+01 -1.46201292e+00 9.35174038e+01 -2.60914873e+00 -3.38366142e+00 9.04404297e+01 -10.3480 -0.0008 -0.0005 0.0005 16.1215 17.2883 26.2743 41.8215 49.6460 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 25.6291 41.6257 48.8301 53.9777 59.8261 66.5313 75.3233 90.4164 100.5199 115.1574 153.6062 170.4644 210.2373 226.1877 235.3829 249.5729 252.1669 288.9837 292.5579 321.1538 332.1601 339.8907 359.5322 381.1031 410.5345 418.1416 426.7805 439.6858 490.3915 502.7328 505.7577 521.0389 522.0555 560.1598 597.0724 647.2063 741.3441 749.4221 779.0005 836.5153 885.9116 919.6949 951.2036 985.3481 993.7371 1042.1063 1128.4250 1371.2305 1616.1260 1618.4828 1630.8173 1633.2519 1651.0073 1727.3166 1768.3792 2476.9435 2654.1619 2843.6379 3238.6257 3345.5501 3368.9637 3490.7569 3653.0957 3814.1513 3816.7927 3817.7883 3826.7074 3829.1977 3831.8293 5.6442 6.7467 8.0635 6.6948 7.8566 5.3476 6.8330 6.7230 5.9897 5.6793 7.3913 7.0797 5.5225 6.2290 6.1633 5.4986 1.0791 1.1869 4.1409 4.2788 2.9662 1.1716 3.8529 1.2897 1.1191 1.1131 1.0753 1.6990 5.0129 1.3231 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0.000005134 0.000004943 -0.000015724 -0.000052995 0.000037286 -0.000027680 0.000029841 0.000001933 0.000025094 -0.000003087 -0.000011690 -0.000024895 0.000013599 -0.000018350 0.000023629 0.000012304 -0.000021293 -0.000023534 0.000006195 0.000018159 0.000015364 0.000080415 0.000007492 0.000010648 -0.000010718 -0.000024555 -0.000031824 -0.000085401 -0.000011632 0.000009276 -0.000015570 -0.000020779 0.000006247 0.000006997 -0.000011740 0.000000039 -0.000012369 0.000060446 -0.000056149 0.000014595 -0.000006829 0.000036657 0.000007583 -0.000000894 -0.000015263 -0.000002523 0.000010770 -0.000008587 -0.000002622 0.000011736 0.000024572 0.000018498 -0.000001620 -0.000019586 -0.000016938 -0.000020950 0.000030330 0.000003780 -0.000009490 -0.000010571 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; 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/ CONF78 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 51 800.3162017559 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) -0.0255299561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023812 0.000000 1.032221 1.645260 0.000000 2.860402 1.971638 2.998608 0.000000 4.054556 4.929348 3.928019 6.190466 0.000000 3.380575 4.172797 3.411914 5.394370 0.980837 0.000000 2.576772 3.024182 3.009790 4.075975 2.787135 1.807596 0.000000 1.018456 1.638791 1.647806 3.177584 3.384125 2.576090 1.560268 0.000000 4.840777 5.642479 4.697937 6.717483 0.965283 1.543832 3.209101 4.089435 0.000000 3.083545 3.477954 3.716892 4.621629 3.217937 2.291539 0.965959 2.111019 3.604630 0.000000 2.570937 1.551787 2.971217 0.987985 6.297942 5.483422 4.096882 3.020339 6.915522 4.491756 0.000000 3.056335 2.085360 3.649286 1.555233 6.563943 5.675306 4.086128 3.271252 7.128257 4.312289 0.966314 0.000000 4.168564 4.994972 3.416274 6.016482 2.740175 3.161478 4.380245 4.084791 3.228287 5.150182 6.269604 6.889762 0.000000 4.885836 5.628693 4.087525 6.407413 3.178095 3.638909 4.873453 4.743610 3.406969 5.691007 6.785694 7.404099 0.965216 0.000000 3.957333 4.835536 3.403265 5.966094 1.756199 2.253354 3.677143 3.654665 2.278590 4.380955 6.177120 6.680764 0.986190 1.551827 0.000000 2.549496 2.991846 1.517440 3.721924 4.235716 3.987485 4.058267 3.007805 4.904102 4.900928 3.974413 4.779670 2.696408 3.184289 3.094778 0.000000 2.973558 3.179162 2.024890 3.378703 4.597133 4.277273 4.183295 3.308933 5.127696 5.090110 3.860656 4.652814 3.130572 3.369533 3.506863 0.966701 0.000000 3.005237 3.653711 2.047178 4.522053 3.549788 3.498788 4.001730 3.224566 4.182949 4.855469 4.786822 5.515707 1.705934 2.231530 2.188363 0.992533 1.559765 0.000000 3.756000 3.208137 3.502607 1.753973 6.082139 5.384894 4.356023 3.842804 6.420608 5.105604 2.731748 3.166456 5.647685 5.776471 5.673750 3.631910 2.896799 4.276815 0.000000 3.954000 3.514801 3.466788 2.273788 6.220019 5.637137 4.859637 4.191621 6.589813 5.683253 3.183149 3.813810 5.345745 5.422990 5.537189 3.216462 2.382420 3.900549 0.965766 0.000000 3.409937 3.075664 3.153488 2.161517 5.208149 4.511140 3.565580 3.281181 5.491984 4.370865 3.022073 3.383085 4.993159 5.105890 4.911685 3.337169 2.641791 3.802342 0.973564 1.539100 0.000000 3.396914 3.513432 3.652541 3.816570 3.627968 2.729244 1.461775 2.520736 3.748942 2.032763 4.128788 4.031921 4.943767 5.198725 4.329951 4.444265 4.239588 4.462954 3.656834 4.298167 2.799315 0.000000 3.394079 3.513300 3.241321 3.508648 3.691238 2.988558 2.320601 2.782077 3.811757 3.182311 4.077569 4.263698 4.200730 4.295589 3.808960 3.571974 3.152472 3.587599 2.810894 3.244921 1.840531 1.427706 0.000000 3.684433 3.412541 4.129813 3.252574 4.955307 4.010365 2.379755 2.994661 5.139154 2.625079 3.521816 3.154263 6.118461 6.409840 5.590766 5.085490 4.801387 5.346463 3.372760 4.224644 2.789255 1.414116 2.308341 0.000000 4.715830 4.908809 4.937310 5.155531 3.818671 3.080969 2.375511 3.771737 3.593419 2.625368 5.500936 5.317306 5.554186 5.665688 4.821819 5.592695 5.363238 5.436511 4.788078 5.422254 3.900755 1.411403 2.311577 2.300982 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:.2765,-1.2341,-1.5887;1.284,-1.3427,-1.4427;-.1847,-1.7788,-.8431;2.6866,-1.4155,-.0589;-3.0068,.9456,-.6355;-2.0435,1.0812,-.7606;-.2624,1.2239,-1.0339;.0595,-.2538,-1.4175;-3.2854,1.6602,-.0494;-.1302,1.8162,-1.7855;2.7698,-1.5312,-1.0366;3.2881,-.775,-1.3422;-3.2997,-1.5148,.5347;-3.5379,-1.3834,1.4608;-3.2208,-.6084,.1542;-.8344,-2.5752,.2733;-.3424,-2.3833,1.083;-1.7414,-2.1992,.4183;2.2325,-1.1683,1.6171;1.8289,-1.9706,1.9724;1.4972,-.5379,1.5182;.4579,1.6753,.1552;.1967,.721,1.1845;1.8533,1.7285,-.0682;.0109,2.9446,.5808; 0.6843202 0.5925720 0.4116849 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= 1.45D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073144720792 -860.073144721 1 8.572632584060e+02 -3.639627692996e+03 1.121989286131e+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. PT74S Tue Apr 25 06:47:39 2023 -24.64668 -24.63765 -24.63720 -19.17480 -19.13628 -19.13553 -19.13375 -19.13222 -19.12646 -19.12556 -6.85492 -1.19599 -1.15424 -1.14851 -1.08007 -1.02947 -1.02650 -1.02206 -1.01510 -1.01037 -1.00349 -0.57812 -0.57565 -0.56958 -0.54323 -0.54243 -0.53956 -0.53591 -0.53246 -0.52532 -0.49817 -0.49605 -0.44451 -0.42914 -0.42505 -0.41626 -0.41339 -0.41150 -0.40802 -0.39622 -0.39449 -0.38591 -0.38357 -0.36746 -0.36258 -0.34012 -0.33609 -0.33046 -0.32982 -0.32616 -0.32236 -0.00825 0.01697 0.02101 0.03137 0.06146 0.06577 0.07917 0.08726 0.09492 0.11131 0.12529 0.13132 0.13264 0.14232 0.14672 0.14867 0.15250 0.15674 0.16874 0.17705 0.18329 0.18411 0.19614 0.19766 0.20446 0.21183 0.21865 0.22437 0.23004 0.23597 0.24131 0.25503 0.25747 0.25995 0.27063 0.27146 0.27375 0.27937 0.28335 0.28613 0.28909 0.29546 0.29703 0.30225 0.30585 0.31926 0.32761 0.33430 0.34773 0.35304 0.36422 0.36672 0.38430 0.39930 0.40544 0.43612 0.44568 0.46068 0.47733 0.49286 0.50106 0.50808 0.51119 0.53154 0.54244 0.54396 0.55114 0.57002 0.57359 0.58923 0.59025 0.60370 0.61788 0.63514 0.64978 0.66158 0.66541 0.68386 0.69817 0.75919 0.91887 0.93466 0.94976 0.96300 0.96680 0.98072 0.98564 0.99707 0.99952 1.01798 1.03374 1.04106 1.04507 1.05405 1.06885 1.07786 1.09732 1.09856 1.11022 1.12388 1.13261 1.17611 1.18984 1.20440 1.22511 1.22660 1.26085 1.28277 1.29484 1.30210 1.31866 1.32125 1.33722 1.34060 1.35072 1.35991 1.36966 1.37489 1.38606 1.40318 1.40774 1.41764 1.43015 1.43911 1.45194 1.45574 1.47827 1.48122 1.50581 1.52059 1.53855 1.56519 1.56608 1.58993 1.60086 1.61066 1.62666 1.63910 1.64744 1.66649 1.67143 1.70395 1.70690 1.75580 1.76174 1.77952 1.80177 1.85473 1.88451 1.97029 1.99884 2.01324 2.02740 2.03131 2.04180 2.04859 2.07140 2.10641 2.15825 2.21124 2.26235 2.27924 2.29743 2.30149 2.35025 2.38155 2.40157 2.43774 2.47140 2.50437 2.58817 2.60101 2.61464 2.64367 2.65469 2.69942 2.72413 2.72952 2.75044 2.77773 2.79437 2.81698 2.86347 2.90213 3.07942 3.08853 3.09985 3.10981 3.11474 3.11621 3.12617 3.14745 3.15392 3.17283 3.17443 3.20049 3.21214 3.27684 3.29608 3.30402 3.30697 3.31507 3.32994 3.33429 3.50404 3.50666 3.67442 3.69505 3.70411 3.71722 3.73595 3.78427 3.80612 3.81041 3.82986 3.84051 3.84483 3.85955 3.87824 3.89157 3.89960 3.90211 3.90678 3.92079 3.92814 3.93106 3.96774 3.97442 4.09986 4.22632 4.24764 4.36977 4.65023 4.65762 4.96279 4.98343 4.99337 5.01078 5.03355 5.10407 5.18761 5.32230 5.36111 5.38371 5.39136 5.41154 5.41340 5.55218 5.63342 5.64538 5.66035 5.66650 5.69086 5.72802 5.74975 6.31806 6.32688 6.35200 6.40593 6.42387 6.45250 6.49955 6.57670 6.65207 14.54880 49.86698 49.88947 49.89919 49.91329 49.92922 49.94320 49.97635 66.82905 66.84594 66.86053 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 -0.715745 0.508796 0.500664 0.409005 -0.742420 0.416172 -0.797231 0.514624 0.317007 0.332145 -0.708856 0.317540 -0.755229 0.318014 0.436945 -0.707438 0.302956 0.455777 -0.621692 0.309021 0.298634 0.910508 -0.425751 -0.442632 -0.430815 -0.00000 -1.1399 -3.1117 0.2630 3.3244 -75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086 -1.9029 -10.0478 11.9507 -10.1740 -14.8532 -17.0086 4.0938 -4.3036 5.5093 -5.4811 30.4431 23.9175 -6.5456 -4.9827 10.0819 -5.6419 -1615.0681 -1416.2267 -430.2346 -61.7092 -213.7936 -73.6334 -99.3495 -53.1458 -62.2515 -519.4632 -314.8788 -238.5938 -19.7120 16.7634 25.2015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731447 RMSD=4.305e-09 Dipole=1.3023072,0.0705553,0.0981237 Quadrupole=-5.7266292,-3.02269,8.7493192,-11.3984786,-14.392937,-3.3354131 PG=C01 [X(B1F3H14O7)] 0 0.8377919498 0.3096780221 1.814446061 0 0.631528759 -0.6392413093 2.138790078 0 1.6227150423 0.2243659977 1.1495413786 0 0.4726356717 -2.515297203 1.5535363513 0 0.0581318065 3.0975492246 -1.0244490373 0 -0.4065732105 2.3693110463 -0.5599492205 0 -1.1726698556 1.0203164305 0.3677975399 0 0.028184448 0.6191038153 1.2796160075 0 -0.4138154185 3.2019186013 -1.8599993435 0 -1.8942824679 1.3979043769 0.8872003545 0 0.3860754476 -2.1369930136 2.4621108546 0 -0.5389722028 -2.2683087549 2.7086974122 0 2.6388093939 2.256951627 -1.4013562406 0 2.7530075848 2.0385405165 -2.3345749242 0 1.7062549214 2.566725005 -1.3179644537 0 2.7665721656 0.0659476443 0.1651031188 0 2.5641637791 -0.7029955528 -0.384685776 0 2.7409399314 0.8453905565 -0.4488453981 0 0.6782898128 -2.8890404317 -0.14777049 0 1.6168109439 -2.8889425497 -0.3755468216 0 0.3183256663 -2.083205499 -0.5587237513 0 -1.6266873179 -0.0710775582 -0.4921516796 0 -0.4790516919 -0.5504916221 -1.1931782797 0 -2.1739482174 -1.1358742916 0.2604688348 0 -2.5855918481 0.371775006 -1.4283361256 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; 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/ CONF78 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 51 800.3162017559 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) -0.0255299561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023812 0.000000 1.032221 1.645260 0.000000 2.860402 1.971638 2.998608 0.000000 4.054556 4.929348 3.928019 6.190466 0.000000 3.380575 4.172797 3.411914 5.394370 0.980837 0.000000 2.576772 3.024182 3.009790 4.075975 2.787135 1.807596 0.000000 1.018456 1.638791 1.647806 3.177584 3.384125 2.576090 1.560268 0.000000 4.840777 5.642479 4.697937 6.717483 0.965283 1.543832 3.209101 4.089435 0.000000 3.083545 3.477954 3.716892 4.621629 3.217937 2.291539 0.965959 2.111019 3.604630 0.000000 2.570937 1.551787 2.971217 0.987985 6.297942 5.483422 4.096882 3.020339 6.915522 4.491756 0.000000 3.056335 2.085360 3.649286 1.555233 6.563943 5.675306 4.086128 3.271252 7.128257 4.312289 0.966314 0.000000 4.168564 4.994972 3.416274 6.016482 2.740175 3.161478 4.380245 4.084791 3.228287 5.150182 6.269604 6.889762 0.000000 4.885836 5.628693 4.087525 6.407413 3.178095 3.638909 4.873453 4.743610 3.406969 5.691007 6.785694 7.404099 0.965216 0.000000 3.957333 4.835536 3.403265 5.966094 1.756199 2.253354 3.677143 3.654665 2.278590 4.380955 6.177120 6.680764 0.986190 1.551827 0.000000 2.549496 2.991846 1.517440 3.721924 4.235716 3.987485 4.058267 3.007805 4.904102 4.900928 3.974413 4.779670 2.696408 3.184289 3.094778 0.000000 2.973558 3.179162 2.024890 3.378703 4.597133 4.277273 4.183295 3.308933 5.127696 5.090110 3.860656 4.652814 3.130572 3.369533 3.506863 0.966701 0.000000 3.005237 3.653711 2.047178 4.522053 3.549788 3.498788 4.001730 3.224566 4.182949 4.855469 4.786822 5.515707 1.705934 2.231530 2.188363 0.992533 1.559765 0.000000 3.756000 3.208137 3.502607 1.753973 6.082139 5.384894 4.356023 3.842804 6.420608 5.105604 2.731748 3.166456 5.647685 5.776471 5.673750 3.631910 2.896799 4.276815 0.000000 3.954000 3.514801 3.466788 2.273788 6.220019 5.637137 4.859637 4.191621 6.589813 5.683253 3.183149 3.813810 5.345745 5.422990 5.537189 3.216462 2.382420 3.900549 0.965766 0.000000 3.409937 3.075664 3.153488 2.161517 5.208149 4.511140 3.565580 3.281181 5.491984 4.370865 3.022073 3.383085 4.993159 5.105890 4.911685 3.337169 2.641791 3.802342 0.973564 1.539100 0.000000 3.396914 3.513432 3.652541 3.816570 3.627968 2.729244 1.461775 2.520736 3.748942 2.032763 4.128788 4.031921 4.943767 5.198725 4.329951 4.444265 4.239588 4.462954 3.656834 4.298167 2.799315 0.000000 3.394079 3.513300 3.241321 3.508648 3.691238 2.988558 2.320601 2.782077 3.811757 3.182311 4.077569 4.263698 4.200730 4.295589 3.808960 3.571974 3.152472 3.587599 2.810894 3.244921 1.840531 1.427706 0.000000 3.684433 3.412541 4.129813 3.252574 4.955307 4.010365 2.379755 2.994661 5.139154 2.625079 3.521816 3.154263 6.118461 6.409840 5.590766 5.085490 4.801387 5.346463 3.372760 4.224644 2.789255 1.414116 2.308341 0.000000 4.715830 4.908809 4.937310 5.155531 3.818671 3.080969 2.375511 3.771737 3.593419 2.625368 5.500936 5.317306 5.554186 5.665688 4.821819 5.592695 5.363238 5.436511 4.788078 5.422254 3.900755 1.411403 2.311577 2.300982 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:.2765,-1.2341,-1.5887;1.284,-1.3427,-1.4427;-.1847,-1.7788,-.8431;2.6866,-1.4155,-.0589;-3.0068,.9456,-.6355;-2.0435,1.0812,-.7606;-.2624,1.2239,-1.0339;.0595,-.2538,-1.4175;-3.2854,1.6602,-.0494;-.1302,1.8162,-1.7855;2.7698,-1.5312,-1.0366;3.2881,-.775,-1.3422;-3.2997,-1.5148,.5347;-3.5379,-1.3834,1.4608;-3.2208,-.6084,.1542;-.8344,-2.5752,.2733;-.3424,-2.3833,1.083;-1.7414,-2.1992,.4183;2.2325,-1.1683,1.6171;1.8289,-1.9706,1.9724;1.4972,-.5379,1.5182;.4579,1.6753,.1552;.1967,.721,1.1845;1.8533,1.7285,-.0682;.0109,2.9446,.5808; 0.6843202 0.5925720 0.4116849 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= 1.45D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073144720792 -860.073144721 1 8.572632584060e+02 -3.639627692996e+03 1.121989286131e+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 7.7289 160.42 0.0275 0.000 50 52 -0.19410 51 52 0.63100 51 53 0.13621 51 54 -0.15255 -859.789114093 2 Singlet-A 7.8058 158.84 0.0108 0.000 48 52 -0.18728 50 52 0.62667 51 52 0.18149 3 Singlet-A 7.8645 157.65 0.0510 0.000 49 52 0.64516 49 53 -0.24119 4 Singlet-A 7.9159 156.63 0.0917 0.000 48 52 0.64611 50 52 0.14026 50 54 -0.13267 5 Singlet-A 8.0761 153.52 0.0779 0.000 46 54 -0.10108 47 52 0.65475 47 53 -0.14541 6 Singlet-A 8.1941 151.31 0.0462 0.000 46 52 0.65282 46 53 -0.15560 47 54 -0.11480 7 Singlet-A 8.5403 145.18 0.0080 0.000 50 52 0.10930 50 53 -0.20650 51 52 -0.19435 51 53 0.56498 51 54 -0.23611 8 Singlet-A 8.6289 143.69 0.0071 0.000 48 53 -0.29485 48 54 -0.19066 50 52 -0.10823 50 53 0.54657 51 53 0.12820 51 54 -0.11795 9 Singlet-A 8.6607 143.16 0.0175 0.000 48 52 0.13275 48 53 -0.14743 50 54 0.20302 51 52 0.12152 51 53 0.21868 51 54 0.55667 51 57 -0.11469 10 Singlet-A 8.7124 142.31 0.0085 0.000 48 53 -0.25037 48 54 -0.15921 50 53 -0.26257 50 54 0.45126 51 53 -0.24103 51 54 -0.19879 11 Singlet-A 8.7185 142.21 0.0165 0.000 49 52 0.25530 49 53 0.62396 49 54 0.10269 12 Singlet-A 8.7735 141.32 0.0022 0.000 48 53 0.53559 48 54 -0.19303 50 53 0.13114 50 54 0.35712 13 Singlet-A 8.7875 141.09 0.0527 0.000 45 52 0.66716 48 54 0.10950 14 Singlet-A 8.8404 140.25 0.0254 0.000 48 54 0.55951 49 54 0.18044 50 53 0.18264 50 54 0.24488 15 Singlet-A 8.8578 139.97 0.0099 0.000 44 52 -0.10713 45 52 0.14246 47 52 0.10424 47 53 0.16694 48 54 -0.16038 49 53 -0.11169 49 54 0.58159 49 56 -0.12721 16 Singlet-A 8.9253 138.91 0.0047 0.000 44 52 0.56328 47 53 -0.33173 49 54 0.19408 17 Singlet-A 8.9388 138.70 0.0006 0.000 44 52 0.37700 46 53 0.12161 47 52 0.13299 47 53 0.52790 49 54 -0.11334 18 Singlet-A 8.9985 137.78 0.0105 0.000 46 52 0.18796 46 53 0.34710 47 54 0.49516 49 54 0.13156 50 55 0.12071 19 Singlet-A 9.0319 137.27 0.0068 0.000 47 54 -0.11443 48 55 -0.35730 50 55 0.52429 51 55 -0.20250 20 Singlet-A 9.0626 136.81 0.0023 0.000 48 55 -0.24325 51 55 0.63452 PT3518.500S Tue Apr 25 06:55:00 2023 -24.64668 -24.63765 -24.63720 -19.17480 -19.13628 -19.13553 -19.13375 -19.13222 -19.12646 -19.12556 -6.85492 -1.19599 -1.15424 -1.14851 -1.08007 -1.02947 -1.02650 -1.02206 -1.01510 -1.01037 -1.00349 -0.57812 -0.57565 -0.56958 -0.54323 -0.54243 -0.53956 -0.53591 -0.53246 -0.52532 -0.49817 -0.49605 -0.44451 -0.42914 -0.42505 -0.41626 -0.41339 -0.41150 -0.40802 -0.39622 -0.39449 -0.38591 -0.38357 -0.36746 -0.36258 -0.34012 -0.33609 -0.33046 -0.32982 -0.32616 -0.32236 -0.00825 0.01697 0.02101 0.03137 0.06146 0.06577 0.07917 0.08726 0.09492 0.11131 0.12529 0.13132 0.13264 0.14232 0.14672 0.14867 0.15250 0.15674 0.16874 0.17705 0.18329 0.18411 0.19614 0.19766 0.20446 0.21183 0.21865 0.22437 0.23004 0.23597 0.24131 0.25503 0.25747 0.25995 0.27063 0.27146 0.27375 0.27937 0.28335 0.28613 0.28909 0.29546 0.29703 0.30225 0.30585 0.31926 0.32761 0.33430 0.34773 0.35304 0.36422 0.36672 0.38430 0.39930 0.40544 0.43612 0.44568 0.46068 0.47733 0.49286 0.50106 0.50808 0.51119 0.53154 0.54244 0.54396 0.55114 0.57002 0.57359 0.58923 0.59025 0.60370 0.61788 0.63514 0.64978 0.66158 0.66541 0.68386 0.69817 0.75919 0.91887 0.93466 0.94976 0.96300 0.96680 0.98072 0.98564 0.99707 0.99952 1.01798 1.03374 1.04106 1.04507 1.05405 1.06885 1.07786 1.09732 1.09856 1.11022 1.12388 1.13261 1.17611 1.18984 1.20440 1.22511 1.22660 1.26085 1.28277 1.29484 1.30210 1.31866 1.32125 1.33722 1.34060 1.35072 1.35991 1.36966 1.37489 1.38606 1.40318 1.40774 1.41764 1.43015 1.43911 1.45194 1.45574 1.47827 1.48122 1.50581 1.52059 1.53855 1.56519 1.56608 1.58993 1.60086 1.61066 1.62666 1.63910 1.64744 1.66649 1.67143 1.70395 1.70690 1.75580 1.76174 1.77952 1.80177 1.85473 1.88451 1.97029 1.99884 2.01324 2.02740 2.03131 2.04180 2.04859 2.07140 2.10641 2.15825 2.21124 2.26235 2.27924 2.29743 2.30149 2.35025 2.38155 2.40157 2.43774 2.47140 2.50437 2.58817 2.60101 2.61464 2.64367 2.65469 2.69942 2.72413 2.72952 2.75044 2.77773 2.79437 2.81698 2.86347 2.90213 3.07942 3.08853 3.09985 3.10981 3.11474 3.11621 3.12617 3.14745 3.15392 3.17283 3.17443 3.20049 3.21214 3.27684 3.29608 3.30402 3.30697 3.31507 3.32994 3.33429 3.50404 3.50666 3.67442 3.69505 3.70411 3.71722 3.73595 3.78427 3.80612 3.81041 3.82986 3.84051 3.84483 3.85955 3.87824 3.89157 3.89960 3.90211 3.90678 3.92079 3.92814 3.93106 3.96774 3.97442 4.09986 4.22632 4.24764 4.36977 4.65023 4.65762 4.96279 4.98343 4.99337 5.01078 5.03355 5.10407 5.18761 5.32230 5.36111 5.38371 5.39136 5.41154 5.41340 5.55218 5.63342 5.64538 5.66035 5.66650 5.69086 5.72802 5.74975 6.31806 6.32688 6.35200 6.40593 6.42387 6.45250 6.49955 6.57670 6.65207 14.54880 49.86698 49.88947 49.89919 49.91329 49.92922 49.94320 49.97635 66.82905 66.84594 66.86053 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 -0.715745 0.508796 0.500664 0.409005 -0.742420 0.416172 -0.797231 0.514624 0.317007 0.332145 -0.708856 0.317540 -0.755229 0.318014 0.436945 -0.707438 0.302956 0.455777 -0.621692 0.309021 0.298634 0.910508 -0.425751 -0.442632 -0.430815 -0.00000 -1.1399 -3.1117 0.2630 3.3244 -75.4719 -83.6167 -61.6183 -10.1740 -14.8532 -17.0086 -1.9029 -10.0478 11.9507 -10.1740 -14.8532 -17.0086 4.0938 -4.3036 5.5093 -5.4811 30.4431 23.9175 -6.5456 -4.9827 10.0819 -5.6419 -1615.0681 -1416.2267 -430.2346 -61.7092 -213.7936 -73.6334 -99.3495 -53.1458 -62.2515 -519.4632 -314.8788 -238.5938 -19.7120 16.7634 25.2015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731447 RMSD=4.305e-09 PG=C01 [X(B1F3H14O7)] 0 0.8377919498 0.3096780221 1.814446061 0 0.631528759 -0.6392413093 2.138790078 0 1.6227150423 0.2243659977 1.1495413786 0 0.4726356717 -2.515297203 1.5535363513 0 0.0581318065 3.0975492246 -1.0244490373 0 -0.4065732105 2.3693110463 -0.5599492205 0 -1.1726698556 1.0203164305 0.3677975399 0 0.028184448 0.6191038153 1.2796160075 0 -0.4138154185 3.2019186013 -1.8599993435 0 -1.8942824679 1.3979043769 0.8872003545 0 0.3860754476 -2.1369930136 2.4621108546 0 -0.5389722028 -2.2683087549 2.7086974122 0 2.6388093939 2.256951627 -1.4013562406 0 2.7530075848 2.0385405165 -2.3345749242 0 1.7062549214 2.566725005 -1.3179644537 0 2.7665721656 0.0659476443 0.1651031188 0 2.5641637791 -0.7029955528 -0.384685776 0 2.7409399314 0.8453905565 -0.4488453981 0 0.6782898128 -2.8890404317 -0.14777049 0 1.6168109439 -2.8889425497 -0.3755468216 0 0.3183256663 -2.083205499 -0.5587237513 0 -1.6266873179 -0.0710775582 -0.4921516796 0 -0.4790516919 -0.5504916221 -1.1931782797 0 -2.1739482174 -1.1358742916 0.2604688348 0 -2.5855918481 0.371775006 -1.4283361256 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:.8378,.3097,1.8144;.6315,-.6392,2.1388;1.6227,.2244,1.1495;.4726,-2.5153,1.5535;.0581,3.0975,-1.0244;-.4066,2.3693,-.5599;-1.1727,1.0203,.3678;.0282,.6191,1.2796;-.4138,3.2019,-1.86;-1.8943,1.3979,.8872;.3861,-2.137,2.4621;-.539,-2.2683,2.7087;2.6388,2.257,-1.4014;2.753,2.0385,-2.3346;1.7063,2.5667,-1.318;2.7666,.0659,.1651;2.5642,-.703,-.3847;2.7409,.8454,-.4488;.6783,-2.889,-.1478;1.6168,-2.8889,-.3755;.3183,-2.0832,-.5587;-1.6267,-.0711,-.4922;-.4791,-.5505,-1.1932;-2.1739,-1.1359,.2605;-2.5856,.3718,-1.4283; 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/ CONF78 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 51 800.3162017559 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) -0.0255299561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.023812 0.000000 1.032221 1.645260 0.000000 2.860402 1.971638 2.998608 0.000000 4.054556 4.929348 3.928019 6.190466 0.000000 3.380575 4.172797 3.411914 5.394370 0.980837 0.000000 2.576772 3.024182 3.009790 4.075975 2.787135 1.807596 0.000000 1.018456 1.638791 1.647806 3.177584 3.384125 2.576090 1.560268 0.000000 4.840777 5.642479 4.697937 6.717483 0.965283 1.543832 3.209101 4.089435 0.000000 3.083545 3.477954 3.716892 4.621629 3.217937 2.291539 0.965959 2.111019 3.604630 0.000000 2.570937 1.551787 2.971217 0.987985 6.297942 5.483422 4.096882 3.020339 6.915522 4.491756 0.000000 3.056335 2.085360 3.649286 1.555233 6.563943 5.675306 4.086128 3.271252 7.128257 4.312289 0.966314 0.000000 4.168564 4.994972 3.416274 6.016482 2.740175 3.161478 4.380245 4.084791 3.228287 5.150182 6.269604 6.889762 0.000000 4.885836 5.628693 4.087525 6.407413 3.178095 3.638909 4.873453 4.743610 3.406969 5.691007 6.785694 7.404099 0.965216 0.000000 3.957333 4.835536 3.403265 5.966094 1.756199 2.253354 3.677143 3.654665 2.278590 4.380955 6.177120 6.680764 0.986190 1.551827 0.000000 2.549496 2.991846 1.517440 3.721924 4.235716 3.987485 4.058267 3.007805 4.904102 4.900928 3.974413 4.779670 2.696408 3.184289 3.094778 0.000000 2.973558 3.179162 2.024890 3.378703 4.597133 4.277273 4.183295 3.308933 5.127696 5.090110 3.860656 4.652814 3.130572 3.369533 3.506863 0.966701 0.000000 3.005237 3.653711 2.047178 4.522053 3.549788 3.498788 4.001730 3.224566 4.182949 4.855469 4.786822 5.515707 1.705934 2.231530 2.188363 0.992533 1.559765 0.000000 3.756000 3.208137 3.502607 1.753973 6.082139 5.384894 4.356023 3.842804 6.420608 5.105604 2.731748 3.166456 5.647685 5.776471 5.673750 3.631910 2.896799 4.276815 0.000000 3.954000 3.514801 3.466788 2.273788 6.220019 5.637137 4.859637 4.191621 6.589813 5.683253 3.183149 3.813810 5.345745 5.422990 5.537189 3.216462 2.382420 3.900549 0.965766 0.000000 3.409937 3.075664 3.153488 2.161517 5.208149 4.511140 3.565580 3.281181 5.491984 4.370865 3.022073 3.383085 4.993159 5.105890 4.911685 3.337169 2.641791 3.802342 0.973564 1.539100 0.000000 3.396914 3.513432 3.652541 3.816570 3.627968 2.729244 1.461775 2.520736 3.748942 2.032763 4.128788 4.031921 4.943767 5.198725 4.329951 4.444265 4.239588 4.462954 3.656834 4.298167 2.799315 0.000000 3.394079 3.513300 3.241321 3.508648 3.691238 2.988558 2.320601 2.782077 3.811757 3.182311 4.077569 4.263698 4.200730 4.295589 3.808960 3.571974 3.152472 3.587599 2.810894 3.244921 1.840531 1.427706 0.000000 3.684433 3.412541 4.129813 3.252574 4.955307 4.010365 2.379755 2.994661 5.139154 2.625079 3.521816 3.154263 6.118461 6.409840 5.590766 5.085490 4.801387 5.346463 3.372760 4.224644 2.789255 1.414116 2.308341 0.000000 4.715830 4.908809 4.937310 5.155531 3.818671 3.080969 2.375511 3.771737 3.593419 2.625368 5.500936 5.317306 5.554186 5.665688 4.821819 5.592695 5.363238 5.436511 4.788078 5.422254 3.900755 1.411403 2.311577 2.300982 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:.2765,-1.2341,-1.5887;1.284,-1.3427,-1.4427;-.1847,-1.7788,-.8431;2.6866,-1.4155,-.0589;-3.0068,.9456,-.6355;-2.0435,1.0812,-.7606;-.2624,1.2239,-1.0339;.0595,-.2538,-1.4175;-3.2854,1.6602,-.0494;-.1302,1.8162,-1.7855;2.7698,-1.5312,-1.0366;3.2881,-.775,-1.3422;-3.2997,-1.5148,.5347;-3.5379,-1.3834,1.4608;-3.2208,-.6084,.1542;-.8344,-2.5752,.2733;-.3424,-2.3833,1.083;-1.7414,-2.1992,.4183;2.2325,-1.1683,1.6171;1.8289,-1.9706,1.9724;1.4972,-.5379,1.5182;.4579,1.6753,.1552;.1967,.721,1.1845;1.8533,1.7285,-.0682;.0109,2.9446,.5808; 0.6843202 0.5925720 0.4116849 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= 5.00D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078516087372 -860.113600703620 -0.035084616247 -860.113762208178 -0.000161504558 -860.113921960944 -0.000159752766 -860.113930827516 -0.000008866572 -860.113931706204 -0.000000878687 -860.113931733628 -0.000000027424 -860.113931744144 -0.000000010516 -860.113931744174 -0.000000000031 -860.113931744219 -0.000000000045 -860.113931744 10 8.571478753426e+02 -3.639918775608e+03 1.122354964783e+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. PT1627.900S Tue Apr 25 06:58:25 2023 -24.64471 -24.63582 -24.63520 -19.17421 -19.13596 -19.13523 -19.13337 -19.13024 -19.12633 -19.12534 -6.84464 -1.19215 -1.15119 -1.14538 -1.07896 -1.02826 -1.02539 -1.02047 -1.01377 -1.00868 -1.00230 -0.57510 -0.57416 -0.56846 -0.54193 -0.54123 -0.53809 -0.53460 -0.53128 -0.52240 -0.49520 -0.49307 -0.44359 -0.42882 -0.42427 -0.41520 -0.41321 -0.41044 -0.40795 -0.39599 -0.39442 -0.38518 -0.38296 -0.36663 -0.36157 -0.34023 -0.33614 -0.33020 -0.32995 -0.32598 -0.32265 -0.00860 0.01620 0.02053 0.03074 0.05971 0.06420 0.07717 0.08467 0.09258 0.10911 0.12320 0.12873 0.13007 0.14060 0.14459 0.14650 0.15050 0.15303 0.16543 0.17344 0.18044 0.18093 0.19185 0.19534 0.19924 0.20736 0.21424 0.22241 0.22641 0.23008 0.23258 0.24605 0.24939 0.25387 0.25549 0.26293 0.26651 0.27019 0.27546 0.28092 0.28227 0.28429 0.28796 0.28934 0.30010 0.30789 0.31606 0.32012 0.33693 0.34416 0.35372 0.35978 0.37297 0.39370 0.39752 0.41600 0.42072 0.42797 0.44720 0.45477 0.46543 0.47215 0.48169 0.48966 0.49390 0.50762 0.52264 0.52612 0.53747 0.53916 0.54765 0.55743 0.56091 0.56769 0.57467 0.58121 0.59389 0.60045 0.60502 0.62008 0.62087 0.63788 0.64393 0.65308 0.66591 0.66868 0.67596 0.68666 0.71376 0.71846 0.73370 0.73672 0.74094 0.77599 0.78192 0.79376 0.81157 0.82204 0.82957 0.83508 0.84050 0.85444 0.86941 0.87550 0.87986 0.89176 0.90078 0.91137 0.91957 0.93795 0.94447 0.95627 0.96429 0.97194 0.98273 0.98299 0.99513 1.00483 1.01944 1.02341 1.03638 1.03846 1.04878 1.05304 1.05553 1.06907 1.08231 1.08859 1.09619 1.10032 1.11073 1.11773 1.12613 1.13280 1.14284 1.14711 1.16127 1.17299 1.18637 1.18762 1.19108 1.20251 1.22119 1.23065 1.24012 1.25211 1.26879 1.27276 1.28525 1.29858 1.30267 1.32258 1.32650 1.32753 1.33582 1.34754 1.35813 1.37160 1.37518 1.37922 1.39128 1.39496 1.39692 1.41944 1.43545 1.43754 1.44443 1.45240 1.46690 1.47069 1.48285 1.48583 1.49246 1.50146 1.51259 1.53233 1.55255 1.57706 1.58274 1.58408 1.60198 1.61489 1.62327 1.62870 1.64509 1.64881 1.66426 1.68225 1.68794 1.69399 1.70487 1.71251 1.72580 1.73400 1.75328 1.79216 1.80362 1.83656 1.84232 1.85884 1.87280 1.88096 1.90872 1.94446 1.95626 1.98072 2.02041 2.03891 2.07365 2.09622 2.14030 2.19985 2.21880 2.22067 2.25648 2.26984 2.28197 2.29148 2.33352 2.35109 2.37804 2.40666 2.53143 2.56982 2.59359 2.66426 2.69462 2.70796 2.71755 2.73386 2.76205 2.77305 2.78087 2.81463 2.81914 2.84043 2.84793 2.87224 2.89081 2.93522 2.95585 3.00793 3.03809 3.09457 3.11333 3.13622 3.15521 3.16213 3.17383 3.19652 3.22238 3.24489 3.26063 3.28674 3.29597 3.31534 3.31949 3.32759 3.35123 3.36558 3.37992 3.39945 3.41577 3.42508 3.44195 3.45041 3.46097 3.47665 3.48204 3.49598 3.49914 3.50978 3.53237 3.55792 3.57905 3.60634 3.61805 3.62894 3.65045 3.79186 3.80817 3.81578 3.82597 3.84147 3.85907 3.90884 4.00335 4.02023 4.03368 4.04101 4.05948 4.08161 4.08629 4.10494 4.12853 4.14037 4.14912 4.18480 4.20364 4.20831 4.24542 4.27423 4.31129 4.31638 4.32498 4.33438 4.38341 4.41327 4.45317 4.62438 4.63012 4.63524 4.64951 4.65436 4.66212 4.66457 4.66958 4.67525 4.68253 4.69306 4.70902 4.73844 4.75833 4.77119 4.80714 4.82789 4.83611 4.84287 4.85645 4.88846 4.89622 4.91099 4.92516 4.93447 4.95132 4.96618 4.97367 4.99898 5.03549 5.05252 5.05474 5.06149 5.07649 5.08514 5.10473 5.14017 5.14480 5.15255 5.16316 5.17733 5.18196 5.18766 5.19953 5.25878 5.27382 5.28667 5.29209 5.30302 5.31105 5.32183 5.35052 5.35898 5.37047 5.38126 5.40280 5.41912 5.43731 5.44496 5.45153 5.46175 5.46709 5.47022 5.48462 5.50860 5.53869 5.55997 5.56676 5.58058 5.58911 5.59776 5.60501 5.62040 5.62993 5.66663 5.68867 5.70280 5.70941 5.72244 5.76644 5.78222 5.80811 5.81899 5.83319 5.83755 5.91752 5.94419 5.96541 5.97062 6.11582 6.37611 6.43445 6.48472 6.51340 6.51636 6.57897 6.65320 6.65445 6.65801 6.65910 6.69505 6.71480 6.72692 6.74578 6.75864 6.77844 6.81755 6.87094 6.88163 6.90690 6.93806 6.94470 6.96131 6.97109 6.99931 7.00535 7.01467 7.01582 7.03324 7.04569 7.08360 7.09342 7.11735 7.15000 7.16694 7.23963 7.34849 7.36685 7.38680 7.41765 7.45337 7.66163 8.04351 8.06743 14.37164 14.38537 14.39207 14.39424 14.39721 14.40317 14.40638 14.40750 14.41448 14.41828 14.42585 14.43113 14.44086 14.44626 14.45318 14.45778 14.46958 14.48942 14.50101 14.53105 14.59981 14.66605 14.67251 14.67465 14.67648 14.68062 14.68407 14.86771 14.88949 14.98947 15.04180 15.04809 15.06016 15.07493 15.07787 16.00266 19.32991 19.34609 19.36662 19.36919 19.37431 19.39475 19.39939 19.43752 19.45933 19.46802 19.48711 19.52862 19.57569 19.62035 19.62979 50.00765 50.01884 50.02889 50.03481 50.05163 50.06570 50.17229 66.99454 67.06877 67.07198 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 -0.885674 0.587979 0.614783 0.490956 -0.823622 0.537469 -1.099355 0.678451 0.294126 0.299234 -0.778738 0.284487 -0.808761 0.291188 0.507519 -0.792769 0.282598 0.532892 -0.678197 0.292614 0.347387 1.165155 -0.407734 -0.444076 -0.487912 -0.00000 -1.1393 -3.4129 0.0413 3.5982 -74.2608 -82.4850 -61.1612 -10.0121 -14.3125 -16.4088 -1.6251 -9.8494 11.4745 -10.0121 -14.3125 -16.4088 3.6866 -7.6010 4.5170 -5.5795 27.8402 22.6813 -6.0238 -5.3550 9.1246 -5.4936 -1597.5088 -1401.8605 -428.1639 -59.9057 -205.6442 -71.3676 -95.6460 -51.9751 -59.9479 -511.8766 -311.0996 -237.2933 -18.5566 15.8632 23.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF78water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1139317 RMSD=2.469e-09 Dipole=1.397389,0.0874468,0.2091384 Quadrupole=-5.6998399,-2.7549726,8.4548124,-11.0313848,-13.8875236,-3.3262411 PG=C01 [X(B1F3H14O7)] 0 0.8377919498 0.3096780221 1.814446061 0 0.631528759 -0.6392413093 2.138790078 0 1.6227150423 0.2243659977 1.1495413786 0 0.4726356717 -2.515297203 1.5535363513 0 0.0581318065 3.0975492246 -1.0244490373 0 -0.4065732105 2.3693110463 -0.5599492205 0 -1.1726698556 1.0203164305 0.3677975399 0 0.028184448 0.6191038153 1.2796160075 0 -0.4138154185 3.2019186013 -1.8599993435 0 -1.8942824679 1.3979043769 0.8872003545 0 0.3860754476 -2.1369930136 2.4621108546 0 -0.5389722028 -2.2683087549 2.7086974122 0 2.6388093939 2.256951627 -1.4013562406 0 2.7530075848 2.0385405165 -2.3345749242 0 1.7062549214 2.566725005 -1.3179644537 0 2.7665721656 0.0659476443 0.1651031188 0 2.5641637791 -0.7029955528 -0.384685776 0 2.7409399314 0.8453905565 -0.4488453981 0 0.6782898128 -2.8890404317 -0.14777049 0 1.6168109439 -2.8889425497 -0.3755468216 0 0.3183256663 -2.083205499 -0.5587237513 0 -1.6266873179 -0.0710775582 -0.4921516796 0 -0.4790516919 -0.5504916221 -1.1931782797 0 -2.1739482174 -1.1358742916 0.2604688348 0 -2.5855918481 0.371775006 -1.4283361256