Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF5 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4714,2.8653,.7887;-1.3454,1.9411,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214698/Gau-23129.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214698/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 3Agua-BF3/ CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 7 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.3854 1.3591 1.3702 1.5958 0.9642 1.0447 1.4486 0.9596 0.9619 0.9928 1.6758 0.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 10 9 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 11 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 12 11 13 13 113.9493 111.5791 104.1149 114.0869 105.4133 106.6956 112.8939 113.3066 110.633 110.1893 102.3953 105.6168 164.8505 114.968 105.4441 102.4529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 5 5 7 7 9 9 4 4 -1 -2 175.7111 estimate D2E/DX2|estimate D2E/DX2 172.1462 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 1 1 6 6 7 10 9 9 13 1 1 1 1 1 1 5 5 5 5 9 9 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 12 12 12 6 7 6 7 6 7 10 11 10 11 12 12 8 13 8 158.0222 -75.2207 37.7899 164.547 -83.8561 42.901 -54.6394 55.8227 74.0363 -175.5015 -20.4474 94.9147 108.6593 -5.1476 113.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 197 A 190 A 300 197 358.1616415947 13 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= 190 RedAO= T EigKep= 3.42D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 22 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00195 0.00344 0.00511 0.01265 0.02829 0.03147 0.04617 0.05351 0.06157 0.07844 0.08656 0.11821 0.12095 0.12755 0.13378 0.15259 0.17276 0.19605 0.21238 0.24955 0.25240 0.38915 0.44665 0.47223 0.49807 0.50506 0.53807 0.54628 0.55002 0.55448 0.65541 1.46483 -1.08825837e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.63457 2.58012 2.60335 3.03534 1.82314 1.94817 2.84795 1.81704 1.82112 1.86939 3.23981 1.83815 1.99710 1.95307 1.81232 2.00487 1.82529 1.84799 1.95004 1.95572 1.94125 1.97860 1.79974 1.84838 2.83074 2.21412 1.86523 1.82603 3.07032 2.97128 2.76145 -1.32980 0.66229 2.85422 -1.46220 0.72973 -1.00748 0.94931 1.20954 -3.11686 -0.39504 1.68764 2.26351 0.08563 2.17787 0.00002 -0.00002 -0.00004 0.00007 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00021 -0.00002 -0.00011 0.00023 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00007 -0.00004 -0.00001 0.00008 -0.00010 0.00013 0.00003 -0.00002 -0.00001 -0.00012 0.00029 0.00004 -0.00004 0.00013 -0.00027 -0.00051 -0.00035 -0.00046 -0.00030 -0.00052 -0.00036 0.00048 0.00046 0.00074 0.00072 -0.00121 -0.00119 0.00142 0.00115 0.00027 0.00001 -0.00002 -0.00007 0.00028 -0.00002 -0.00006 0.00031 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00000 0.00002 0.00006 -0.00003 -0.00002 0.00007 -0.00001 0.00017 -0.00010 0.00010 -0.00011 0.00015 -0.00014 0.00000 -0.00017 -0.00011 -0.00038 -0.00032 -0.00005 -0.00028 -0.00000 -0.00032 -0.00005 0.00037 0.00020 0.00066 0.00048 -0.00191 -0.00203 0.00153 0.00183 -0.00030 0.00003 -0.00003 -0.00012 0.00049 -0.00004 -0.00017 0.00054 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00013 -0.00007 -0.00002 0.00015 -0.00011 0.00030 -0.00007 0.00008 -0.00012 0.00003 0.00015 0.00005 -0.00021 0.00002 -0.00065 -0.00083 -0.00040 -0.00074 -0.00030 -0.00084 -0.00040 0.00085 0.00065 0.00140 0.00120 -0.00312 -0.00322 0.00295 0.00298 -0.00003 2.63461 2.58009 2.60324 3.03583 1.82310 1.94800 2.84848 1.81703 1.82111 1.86938 3.23983 1.83817 1.99705 1.95308 1.81229 2.00500 1.82522 1.84797 1.95019 1.95561 1.94155 1.97853 1.79983 1.84826 2.83077 2.21426 1.86528 1.82583 3.07034 2.97063 2.76061 -1.33021 0.66155 2.85391 -1.46304 0.72933 -1.00662 0.94996 1.21094 -3.11566 -0.39817 1.68443 2.26645 0.08861 2.17784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000020 0.001458 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.032349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 7 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.3942 1.3653 1.3776 1.6062 0.9648 1.0309 1.5071 0.9615 0.9637 0.9892 1.7144 0.9727 -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 2 2 2 3 3 4 1 1 6 7 7 10 9 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 11 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 12 11 13 13 114.4255 111.9024 103.8383 114.8708 104.5815 105.882 111.7292 112.0545 111.2254 113.3653 103.1177 105.9043 162.1896 126.8594 106.8701 104.6241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 5 7 9 4 -1 175.9165 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 6 6 7 10 9 9 1 1 1 1 1 1 5 5 5 5 9 9 11 11 5 5 5 5 5 5 9 9 9 9 11 11 12 12 6 7 6 7 6 7 10 11 10 11 12 12 8 13 158.2193 -76.1921 37.9461 163.5347 -83.7781 41.8104 -57.7242 54.3912 69.3016 -178.583 -22.6343 96.6949 129.6893 4.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0116174896 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.187,-1.0466,-.0947;1.2602,-.3836,.478;.5143,-2.2356,-.6658;-.8801,-1.1126,.7622;-.2534,-.1024,-1.3036;-.7496,-.5715,-1.9843;-.7698,.7514,-.9942;1.4715,2.8653,.7887;-1.3454,1.9412,-.4012;-2.0735,1.7031,.1806;-.6174,2.255,.1964;.7447,2.3653,1.1663;1.0522,1.4488,1.1991; 0.000000 1.385355 0.000000 1.359069 2.301050 0.000000 1.370176 2.278780 2.290073 0.000000 1.595836 2.354609 2.355130 2.383363 0.000000 2.161810 3.183955 2.470840 2.802307 0.964155 0.000000 2.226496 2.752526 3.267880 2.563519 1.044686 1.652522 0.000000 4.211054 3.270547 5.389933 4.621089 4.019990 4.943102 3.559556 0.000000 3.371759 3.600884 4.579725 3.300839 2.486540 3.028976 1.448609 3.194450 0.000000 3.570236 3.944104 4.788181 3.113005 2.962345 3.407881 1.996412 3.779825 0.961949 0.000000 3.410599 3.250626 4.710597 3.424923 2.817760 3.572395 1.923925 2.255325 0.992779 1.557284 0.000000 3.679964 2.880241 4.957659 3.859968 3.631304 4.558970 3.092927 0.959561 2.646796 3.058157 1.675773 0.000000 2.940949 1.980052 4.164366 3.238120 3.220910 4.178757 2.935397 1.533238 2.924372 3.297277 2.107847 0.967318 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.1055,-.1488,.0676;-.4326,-1.3253,-.219;-2.4106,-.1533,-.3117;-.9012,.2458,1.3637;-.398,.9401,-.8601;-.9537,1.7106,-1.0247;.5423,1.2322,-.5111;2.78,-1.521,-.8001;1.8739,1.4292,.0242;1.8247,1.6909,.9486;2.2412,.5069,.0268;2.4331,-1.1578,.0175;1.5203,-1.4733,.0726; 3.0037521 1.3750799 1.1749320 -24.65638 -24.64694 -24.64576 -19.20392 -19.17501 -19.16874 -6.87296 -1.21454 -1.17115 -1.16672 -1.10044 -1.06972 -1.05363 -0.62522 -0.60051 -0.58716 -0.57821 -0.53771 -0.51761 -0.50853 -0.46738 -0.44661 -0.42548 -0.42167 -0.41803 -0.40427 -0.39340 -0.38073 -0.37398 -0.37133 -0.36086 -0.02885 0.00211 0.02224 0.04401 0.06226 0.07651 0.10219 0.10813 0.11524 0.12441 0.14116 0.14843 0.16179 0.16959 0.19028 0.19261 0.21134 0.21758 0.23288 0.24009 0.24217 0.25453 0.26802 0.27316 0.28548 0.29129 0.30248 0.31878 0.33139 0.33474 0.34467 0.35836 0.37853 0.38950 0.40865 0.45090 0.45804 0.46935 0.47602 0.50233 0.51014 0.52150 0.53610 0.54571 0.56840 0.60439 0.60834 0.72566 0.87362 0.89636 0.92918 0.93884 0.96912 0.97404 0.99401 1.02412 1.03888 1.05691 1.10868 1.18878 1.21768 1.24645 1.26812 1.28651 1.30186 1.34327 1.34424 1.36032 1.36858 1.38310 1.39590 1.40007 1.41945 1.43167 1.44312 1.45262 1.47083 1.49829 1.55740 1.57550 1.58286 1.65538 1.67584 1.73526 1.81359 1.88860 1.93543 1.95876 1.98247 1.98827 2.00550 2.08777 2.15332 2.21206 2.25556 2.28792 2.34024 2.36607 2.52794 2.58737 2.59643 2.65229 2.70705 2.78070 3.05558 3.08684 3.13995 3.15841 3.16475 3.23896 3.27466 3.29257 3.35663 3.56190 3.65631 3.73767 3.76959 3.78992 3.79905 3.80353 3.82134 3.83029 3.84661 3.86966 3.87802 3.89867 3.97603 3.99185 4.08084 4.27896 4.28941 4.37882 4.62710 4.64206 4.93722 4.96061 5.02118 5.28279 5.34056 5.42236 5.58384 5.61321 5.72139 6.28520 6.29445 6.31925 6.35228 6.38619 6.42498 6.43359 6.58928 6.62373 14.54591 49.83381 49.85065 49.90217 66.81474 66.82593 66.83459 1-A. 3.4609 2.2929 -1.5158 4.4196 -43.9384 -34.9549 -40.7302 -5.2905 -0.1773 1.7635 -4.0639 4.9196 -0.8557 -5.2905 -0.1773 1.7635 15.0172 5.8295 -1.6101 -2.4462 -4.1932 -7.1494 5.9451 1.8287 -2.3790 16.6568 -703.9238 -249.0963 -132.7879 -24.5406 -34.0972 -25.3977 7.4704 4.3499 5.1814 -147.5332 -119.7310 -54.0166 28.5383 3.3684 -1.0745 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; 0.000000 1.394156 0.000000 1.365341 2.319926 0.000000 1.377635 2.296616 2.311749 0.000000 1.606232 2.365348 2.355498 2.385154 0.000000 2.158277 3.188168 2.450381 2.789093 0.964763 0.000000 2.210506 2.746267 3.246906 2.529792 1.030926 1.647344 0.000000 4.316191 3.309908 5.517710 4.637702 4.276504 5.220577 3.830939 0.000000 3.384842 3.596529 4.602372 3.278228 2.528408 3.090750 1.507069 3.381319 0.000000 3.653249 4.008878 4.877431 3.164416 3.053982 3.507630 2.086132 3.905926 0.963693 0.000000 3.411317 3.235723 4.721121 3.389411 2.856458 3.623915 1.981555 2.416927 0.989240 1.558775 0.000000 3.600466 2.770204 4.884769 3.755971 3.632979 4.569520 3.129065 0.961534 2.673441 3.094172 1.714434 0.000000 2.860413 1.851983 4.074080 3.190950 3.194558 4.152706 2.953764 1.553564 2.971641 3.403913 2.174288 0.972709 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.0937,-.1565,.0784;-.3961,-1.317,-.2537;-2.414,-.1724,-.2692;-.84,.2431,1.3721;-.4407,.9675,-.865;-1.0322,1.72,-.986;.4836,1.2705,-.5232;2.8709,-1.7247,-.5937;1.883,1.4531,.0054;1.9098,1.7436,.9239;2.2463,.5329,.0015;2.3582,-1.1778,.0083;1.4367,-1.4844,-.0472; 2.9439350 1.3994893 1.1832391 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 1.36160901e+00 9.02085240e-01 -5.96361352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 0.001568474 -0.000975546 -0.000666482 0.004478952 0.006711417 0.002843640 0.001225852 -0.005345060 -0.004818011 -0.007521415 0.001638369 0.004048155 -0.001036941 0.001630840 -0.002482765 0.000653765 -0.001490221 0.000045225 0.001214079 -0.002727675 -0.000441800 0.003120754 0.002375984 -0.000097681 -0.000059010 0.001218020 -0.000195492 -0.002616517 0.000285658 0.001250441 -0.000433747 0.000832518 0.000552002 -0.002760430 0.001249806 -0.000213778 0.002166185 -0.005404109 0.000176546 0.007521415 0.002761393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.106919772273 -554.106920792678 -0.000001020405 -554.106920789770 0.000000002907 -554.106920806952 -0.000000017182 -554.106920807196 -0.000000000244 -554.106920807209 -0.000000000013 -554.106920807 6 5.524747768468e+02 -2.031918499094e+03 5.677122114100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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) PT5508.900S Fri Sep 30 08:04:22 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.833898 -0.377189 -0.320868 -0.308136 -0.739887 0.324732 0.545006 0.276471 -0.655183 0.277804 0.414988 -0.580549 0.308912 0.00000 -24.66129 -24.65039 -24.64947 -19.20852 -19.16907 -19.15891 -6.87987 -1.21547 -1.17455 -1.16862 -1.10223 -1.06078 -1.04381 -0.62839 -0.60147 -0.58275 -0.57084 -0.53679 -0.51874 -0.51015 -0.46170 -0.44693 -0.42505 -0.42082 -0.41619 -0.40682 -0.39536 -0.38212 -0.37772 -0.36661 -0.35309 -0.02675 0.00408 0.02413 0.04440 0.06038 0.07824 0.10402 0.11134 0.11378 0.13053 0.13859 0.15357 0.16262 0.17626 0.18969 0.19531 0.21149 0.21954 0.23210 0.23487 0.23961 0.25219 0.26418 0.27285 0.28774 0.29007 0.30235 0.31185 0.32156 0.33386 0.33971 0.35757 0.37354 0.39180 0.40756 0.45174 0.45531 0.46908 0.47310 0.50367 0.51592 0.52019 0.54238 0.54518 0.55963 0.59942 0.60651 0.72713 0.87032 0.90595 0.92708 0.94485 0.97450 0.98021 0.99557 1.02606 1.04831 1.05700 1.10063 1.20832 1.22386 1.24710 1.27634 1.29648 1.31042 1.34345 1.34581 1.36231 1.36391 1.38039 1.39359 1.39440 1.41253 1.42570 1.44271 1.44643 1.47261 1.48312 1.54456 1.56556 1.58475 1.64316 1.69036 1.74138 1.80083 1.88618 1.92871 1.96140 1.98219 1.99868 2.01040 2.08507 2.18982 2.23486 2.24533 2.27918 2.33614 2.36891 2.45494 2.57966 2.59294 2.65472 2.68223 2.76041 3.06215 3.09398 3.13533 3.15606 3.17577 3.24717 3.27715 3.28298 3.33808 3.59549 3.67314 3.72690 3.76809 3.78028 3.79591 3.80258 3.82266 3.82995 3.84689 3.86596 3.87155 3.89468 3.97186 3.98727 4.06486 4.25904 4.27031 4.36418 4.62265 4.63695 4.93548 4.95747 5.01555 5.28610 5.34090 5.40579 5.59391 5.62252 5.67913 6.28290 6.29440 6.31889 6.34878 6.38401 6.42427 6.44015 6.58797 6.63519 14.52342 49.83680 49.84731 49.90209 66.81036 66.82310 66.83250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.825016 -0.360131 -0.316763 -0.303040 -0.725680 0.325506 0.535806 0.288094 -0.639465 0.272652 0.401425 -0.612467 0.309047 -0.00000 1.29140585e+00 8.25682620e-01 -5.17963911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2824 2.0987 -1.3165 4.1124 -41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660 -2.7671 5.5280 -2.7609 -6.4673 0.7698 1.8660 22.6341 3.2856 -0.8173 1.4748 -7.9408 -4.2996 3.3788 2.5420 -2.1464 16.8078 -658.9889 -248.6191 -134.3223 -44.4103 -23.1411 -35.1179 10.2130 6.2089 4.7571 -129.8576 -122.8272 -57.2986 28.3386 4.2398 1.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1069208 9.078E-9 2.887E-5 2.797995,-2.6955205,-0.1024745,3.6403465,2.8095739,3.056537 C01 [X(B1F3H6O3)] -0.520884 1.4064266 -0.6069691 -0.000054893 -0.000048640 0.000038923 0.000022875 -0.000001625 0.000017776 0.000006542 0.000022541 0.000016266 0.000040580 0.000001921 -0.000012769 -0.000075003 0.000059551 -0.000083827 0.000030742 -0.000003863 0.000009022 0.000016140 -0.000030550 0.000004301 -0.000017628 -0.000002941 -0.000002272 -0.000008087 -0.000016022 0.000025576 0.000014313 0.000008096 0.000000301 0.000028770 0.000024779 -0.000017204 0.000001289 -0.000017677 0.000000278 -0.000005641 0.000004429 0.000003630 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF5 gas EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; Optimization 3Agua-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 7 8 9 9 11 12 2 3 4 5 6 7 9 12 10 11 12 13 1.3942 1.3653 1.3776 1.6062 0.9648 1.0309 1.5071 0.9615 0.9637 0.9892 1.7144 0.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 10 9 8 8 11 1 1 1 1 1 1 5 5 5 9 9 9 11 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 12 11 13 13 114.4255 111.9024 103.8383 114.8708 104.5815 105.882 111.7292 112.0545 111.2254 113.3653 103.1177 105.9043 162.1896 126.8594 106.8701 104.6241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A17 A18 5 5 7 7 9 9 4 4 -1 -2 175.9165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2418 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 1 1 6 6 7 10 9 9 13 1 1 1 1 1 1 5 5 5 5 9 9 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 12 12 12 6 7 6 7 6 7 10 11 10 11 12 12 8 13 8 158.2193 -76.1921 37.9461 163.5347 -83.7781 41.8104 -57.7242 54.3912 69.3016 -178.583 -22.6343 96.6949 129.6893 4.9063 124.783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00120 0.00277 0.00347 0.00783 0.01359 0.01640 0.02080 0.02428 0.03098 0.03990 0.04933 0.05196 0.06742 0.07783 0.08630 0.08807 0.10189 0.10775 0.12326 0.18756 0.20126 0.30453 0.33390 0.34184 0.36467 0.42800 0.45122 0.49121 0.53043 0.53456 0.54261 1.03516 Angle between quadratic step and forces= 82.59 degrees. 1 2 3 0.00098273 0.00000831 0.00000000 0.00000189 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.63457 2.58012 2.60335 3.03534 1.82314 1.94817 2.84795 1.81704 1.82112 1.86939 3.23981 1.83815 1.99710 1.95307 1.81232 2.00487 1.82529 1.84799 1.95004 1.95572 1.94125 1.97860 1.79974 1.84838 2.83074 2.21412 1.86523 1.82603 3.07032 2.97128 2.76145 -1.32980 0.66229 2.85422 -1.46220 0.72973 -1.00748 0.94931 1.20954 -3.11686 -0.39504 1.68764 2.26351 0.08563 2.17787 0.00002 -0.00003 -0.00004 0.00007 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00011 -0.00024 0.00065 -0.00006 -0.00019 0.00035 -0.00003 -0.00002 0.00004 -0.00070 -0.00001 -0.00012 -0.00003 0.00002 0.00018 -0.00008 0.00003 0.00007 -0.00019 0.00056 0.00018 0.00028 -0.00023 -0.00012 -0.00022 0.00010 0.00000 -0.00004 -0.00091 -0.00101 -0.00036 -0.00085 -0.00020 -0.00103 -0.00038 0.00082 0.00065 0.00143 0.00126 -0.00833 -0.00809 0.00885 0.00889 -0.00004 0.00008 -0.00011 -0.00024 0.00065 -0.00006 -0.00019 0.00035 -0.00003 -0.00002 0.00004 -0.00070 -0.00001 -0.00012 -0.00003 0.00002 0.00018 -0.00008 0.00003 0.00007 -0.00019 0.00056 0.00018 0.00028 -0.00023 -0.00012 -0.00022 0.00010 0.00000 -0.00004 -0.00091 -0.00101 -0.00036 -0.00085 -0.00020 -0.00103 -0.00038 0.00082 0.00065 0.00143 0.00126 -0.00833 -0.00809 0.00885 0.00889 -0.00004 2.63465 2.58002 2.60312 3.03599 1.82308 1.94798 2.84830 1.81701 1.82109 1.86944 3.23911 1.83814 1.99698 1.95303 1.81234 2.00505 1.82521 1.84802 1.95011 1.95553 1.94181 1.97878 1.80002 1.84815 2.83062 2.21389 1.86533 1.82604 3.07028 2.97037 2.76044 -1.33016 0.66144 2.85402 -1.46323 0.72935 -1.00666 0.94995 1.21097 -3.11560 -0.40337 1.67955 2.27236 0.09453 2.17783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000020 0.002694 0.000983 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.471600e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 357.6361357939 13 13 13 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) -0.0115457640 0.000000 1.394156 0.000000 1.365341 2.319926 0.000000 1.377635 2.296616 2.311749 0.000000 1.606232 2.365348 2.355498 2.385154 0.000000 2.158277 3.188168 2.450381 2.789093 0.964763 0.000000 2.210506 2.746267 3.246906 2.529792 1.030926 1.647344 0.000000 4.316191 3.309908 5.517710 4.637702 4.276504 5.220577 3.830939 0.000000 3.384842 3.596529 4.602372 3.278228 2.528408 3.090750 1.507069 3.381319 0.000000 3.653249 4.008878 4.877431 3.164416 3.053982 3.507630 2.086132 3.905926 0.963693 0.000000 3.411317 3.235723 4.721121 3.389411 2.856458 3.623915 1.981555 2.416927 0.989240 1.558775 0.000000 3.600466 2.770204 4.884769 3.755971 3.632979 4.569520 3.129065 0.961534 2.673441 3.094172 1.714434 0.000000 2.860413 1.851983 4.074080 3.190950 3.194558 4.152706 2.953764 1.553564 2.971641 3.403913 2.174288 0.972709 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.0937,-.1565,.0784;-.3961,-1.317,-.2537;-2.414,-.1724,-.2692;-.84,.2431,1.3721;-.4407,.9675,-.865;-1.0322,1.72,-.986;.4836,1.2705,-.5232;2.8709,-1.7247,-.5937;1.883,1.4531,.0054;1.9098,1.7436,.9239;2.2463,.5329,.0015;2.3582,-1.1778,.0083;1.4367,-1.4844,-.0472; 2.9439350 1.3994893 1.1832391 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= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106920807211 -554.106920807 1 5.524747744245e+02 -2.031918487999e+03 5.677122027374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.84D+01 1.06D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.52D+00 2.03D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.36D-02 2.20D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 8.25D-05 1.06D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.51D-07 5.49D-05. 29 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 1.90D-10 2.28D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.89D-13 6.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 229 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.998 -1.121 39.821 1.403 0.669 34.971 49.506 -1.734 46.678 1.629 1.810 43.473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1594.200S Fri Sep 30 08:07:53 2022 -24.66129 -24.65039 -24.64947 -19.20852 -19.16907 -19.15891 -6.87987 -1.21547 -1.17455 -1.16862 -1.10223 -1.06078 -1.04381 -0.62839 -0.60147 -0.58275 -0.57084 -0.53679 -0.51874 -0.51015 -0.46170 -0.44693 -0.42505 -0.42082 -0.41619 -0.40682 -0.39536 -0.38212 -0.37772 -0.36661 -0.35309 -0.02675 0.00408 0.02413 0.04440 0.06038 0.07824 0.10402 0.11134 0.11378 0.13053 0.13859 0.15357 0.16262 0.17626 0.18969 0.19531 0.21149 0.21954 0.23210 0.23487 0.23961 0.25219 0.26418 0.27285 0.28774 0.29007 0.30235 0.31185 0.32156 0.33386 0.33971 0.35757 0.37354 0.39180 0.40756 0.45174 0.45531 0.46908 0.47310 0.50367 0.51592 0.52019 0.54238 0.54518 0.55963 0.59942 0.60651 0.72713 0.87032 0.90595 0.92708 0.94485 0.97450 0.98021 0.99557 1.02606 1.04831 1.05700 1.10063 1.20832 1.22386 1.24710 1.27634 1.29648 1.31042 1.34345 1.34581 1.36231 1.36391 1.38039 1.39359 1.39440 1.41253 1.42570 1.44271 1.44643 1.47261 1.48312 1.54456 1.56556 1.58475 1.64316 1.69036 1.74138 1.80083 1.88618 1.92871 1.96140 1.98219 1.99868 2.01040 2.08507 2.18982 2.23486 2.24533 2.27918 2.33614 2.36891 2.45494 2.57966 2.59294 2.65472 2.68223 2.76041 3.06215 3.09398 3.13533 3.15606 3.17577 3.24717 3.27715 3.28298 3.33808 3.59549 3.67314 3.72690 3.76809 3.78028 3.79591 3.80258 3.82266 3.82995 3.84689 3.86596 3.87155 3.89468 3.97186 3.98727 4.06486 4.25904 4.27031 4.36418 4.62265 4.63695 4.93548 4.95747 5.01555 5.28610 5.34090 5.40579 5.59391 5.62252 5.67913 6.28290 6.29440 6.31889 6.34878 6.38401 6.42427 6.44016 6.58797 6.63519 14.52342 49.83680 49.84731 49.90209 66.81036 66.82310 66.83250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.825016 -0.360131 -0.316763 -0.303040 -0.725680 0.325506 0.535806 0.288094 -0.639465 0.272652 0.401425 -0.612468 0.309047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.825016 -0.360131 -0.316763 -0.303040 0.135632 0.034612 -0.015327 0.00000 1.29140577e+00 8.25682554e-01 -5.17963664e-01 4.39977778e+01 -1.12113450e+00 3.98209176e+01 1.40274298e+00 6.69496383e-01 3.49705054e+01 -1.9175 -0.0004 0.0003 0.0008 3.4108 6.1878 39.3853 52.4882 85.3527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3819 52.4878 85.3525 169.0005 199.3074 242.6033 270.6169 321.1266 340.2061 383.6430 407.6074 424.6828 469.2467 477.1881 490.7419 568.8047 590.1062 674.3420 844.7254 875.7706 980.9916 1127.8166 1173.2810 1279.8951 1635.5770 1660.2730 1713.5579 2633.3018 3367.3197 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0.682 16 0.925 1.099 0.507 17 0.947 1.053 0.467 0.924488e-24 -24.034099 -55.340557 0.389536e+17 16.590548 38.201148 0.443845e-37 -37.352768 -86.007927 1 0.525402e+01 0.720492 1.658993 2 0.393752e+01 0.595223 1.370551 3 0.241079e+01 0.382159 0.879954 4 0.119284e+01 0.076584 0.176341 5 0.100070e+01 0.000306 0.000704 6 0.807272e+00 -0.092980 -0.214094 7 0.713926e+00 -0.146347 -0.336976 8 0.584989e+00 -0.232852 -0.536163 9 0.545730e+00 -0.263022 -0.605632 10 0.470081e+00 -0.327827 -0.754849 11 0.434825e+00 -0.361685 -0.832811 12 0.411975e+00 -0.385129 -0.886792 13 0.359685e+00 -0.444078 -1.022527 14 0.351327e+00 -0.454288 -1.046038 15 0.337649e+00 -0.471535 -1.085750 16 0.270896e+00 -0.567198 -1.306021 17 0.255610e+00 -0.592423 -1.364104 0.187016e+04 3.271878 7.533777 1 0.577776e+01 0.761759 1.754015 2 0.446914e+01 0.650224 1.497195 3 0.296209e+01 0.471599 1.085896 4 0.179340e+01 0.253677 0.584112 5 0.161866e+01 0.209157 0.481601 6 0.144957e+01 0.161240 0.371269 7 0.137160e+01 0.137228 0.315980 8 0.126955e+01 0.103651 0.238665 9 0.124015e+01 0.093474 0.215232 10 0.118628e+01 0.074186 0.170820 11 0.116263e+01 0.065440 0.150681 12 0.114786e+01 0.059889 0.137900 13 0.111593e+01 0.047638 0.109691 14 0.111109e+01 0.045749 0.105341 15 0.110333e+01 0.042705 0.098333 16 0.106867e+01 0.028843 0.066414 17 0.106155e+01 0.025940 0.059728 0.100000e+01 0.000000 0.000000 0.529891e+08 7.724187 17.785598 0.393082e+06 5.594483 12.881773 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2824 2.0987 -1.3165 4.1124 -41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660 -2.7671 5.5280 -2.7609 -6.4673 0.7698 1.8660 22.6341 3.2856 -0.8173 1.4749 -7.9408 -4.2996 3.3788 2.5420 -2.1464 16.8078 -658.9889 -248.6191 -134.3223 -44.4103 -23.1411 -35.1179 10.2130 6.2089 4.7571 -129.8576 -122.8272 -57.2986 28.3386 4.2398 1.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1069208 2.932E-9 2.887E-5 0.0883207 0.0988245 -554.0080963 -554.0071521 -554.0546691 2.7979944,-2.6955193,-0.1024751,3.640346,2.8095726,3.0565365 C01 [X(B1F3H6O3)] -0.520884 1.4064265 -0.6069689 1.8619488 0.0210449 0.0267586 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-0.0130466 -0.1519725 -0.0361471 -0.7220542 -0.0776405 -0.168409 -0.0839321 -0.7276127 0.232761 -0.001817 0.0070945 0.0192958 0.6251592 0.0994069 0.0327144 0.0915062 0.3608021 38.9796915|-0.6639631|42.8314591|1.6914064|3.4541315|36.9780501 -0.000054911 -0.000048703 0.000038952 0.000022823 -0.000001648 0.000017752 0.000006522 0.000022638 0.000016305 0.000040667 0.000001926 -0.000012836 -0.000074992 0.000059546 -0.000083769 0.000030730 -0.000003868 0.000009003 0.000016137 -0.000030543 0.000004281 -0.000017609 -0.000002928 -0.000002276 -0.000008053 -0.000016041 0.000025608 0.000014316 0.000008103 0.000000299 0.000028740 0.000024785 -0.000017230 0.000001271 -0.000017690 0.000000282 -0.000005641 0.000004423 0.000003629 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 357.6361357939 13 13 13 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) -0.0115457640 0.000000 1.394156 0.000000 1.365341 2.319926 0.000000 1.377635 2.296616 2.311749 0.000000 1.606232 2.365348 2.355498 2.385154 0.000000 2.158277 3.188168 2.450381 2.789093 0.964763 0.000000 2.210506 2.746267 3.246906 2.529792 1.030926 1.647344 0.000000 4.316191 3.309908 5.517710 4.637702 4.276504 5.220577 3.830939 0.000000 3.384842 3.596529 4.602372 3.278228 2.528408 3.090750 1.507069 3.381319 0.000000 3.653249 4.008878 4.877431 3.164416 3.053982 3.507630 2.086132 3.905926 0.963693 0.000000 3.411317 3.235723 4.721121 3.389411 2.856458 3.623915 1.981555 2.416927 0.989240 1.558775 0.000000 3.600466 2.770204 4.884769 3.755971 3.632979 4.569520 3.129065 0.961534 2.673441 3.094172 1.714434 0.000000 2.860413 1.851983 4.074080 3.190950 3.194558 4.152706 2.953764 1.553564 2.971641 3.403913 2.174288 0.972709 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.0937,-.1565,.0784;-.3961,-1.317,-.2537;-2.414,-.1724,-.2692;-.84,.2431,1.3721;-.4407,.9675,-.865;-1.0322,1.72,-.986;.4836,1.2705,-.5232;2.8709,-1.7247,-.5937;1.883,1.4531,.0054;1.9098,1.7436,.9239;2.2463,.5329,.0015;2.3582,-1.1778,.0083;1.4367,-1.4844,-.0472; 2.9439350 1.3994893 1.1832391 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= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106920807215 -554.106920807 1 5.524747767974e+02 -2.031918486256e+03 5.677121986213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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. PT35.900S Fri Sep 30 08:07:58 2022 -24.66129 -24.65039 -24.64947 -19.20852 -19.16907 -19.15891 -6.87987 -1.21547 -1.17455 -1.16862 -1.10223 -1.06078 -1.04381 -0.62839 -0.60147 -0.58275 -0.57084 -0.53679 -0.51874 -0.51015 -0.46170 -0.44693 -0.42505 -0.42082 -0.41619 -0.40682 -0.39536 -0.38212 -0.37772 -0.36661 -0.35309 -0.02675 0.00408 0.02413 0.04440 0.06038 0.07824 0.10402 0.11134 0.11378 0.13053 0.13859 0.15357 0.16262 0.17626 0.18969 0.19531 0.21149 0.21954 0.23210 0.23487 0.23961 0.25219 0.26418 0.27285 0.28774 0.29007 0.30235 0.31185 0.32156 0.33386 0.33971 0.35757 0.37354 0.39180 0.40756 0.45174 0.45531 0.46908 0.47310 0.50367 0.51592 0.52019 0.54238 0.54518 0.55963 0.59942 0.60651 0.72713 0.87032 0.90595 0.92708 0.94485 0.97450 0.98021 0.99557 1.02606 1.04831 1.05700 1.10063 1.20832 1.22386 1.24710 1.27634 1.29648 1.31042 1.34345 1.34581 1.36231 1.36391 1.38039 1.39359 1.39440 1.41253 1.42570 1.44271 1.44643 1.47261 1.48312 1.54456 1.56556 1.58475 1.64316 1.69036 1.74138 1.80083 1.88618 1.92871 1.96140 1.98219 1.99868 2.01040 2.08507 2.18982 2.23486 2.24533 2.27918 2.33614 2.36891 2.45494 2.57966 2.59294 2.65472 2.68223 2.76041 3.06215 3.09398 3.13533 3.15606 3.17577 3.24717 3.27715 3.28298 3.33808 3.59549 3.67314 3.72690 3.76809 3.78028 3.79591 3.80258 3.82266 3.82995 3.84689 3.86596 3.87155 3.89468 3.97186 3.98727 4.06486 4.25904 4.27031 4.36418 4.62265 4.63695 4.93548 4.95747 5.01555 5.28610 5.34090 5.40579 5.59391 5.62252 5.67913 6.28290 6.29439 6.31889 6.34878 6.38401 6.42427 6.44015 6.58797 6.63519 14.52342 49.83680 49.84731 49.90209 66.81036 66.82310 66.83250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.825016 -0.360131 -0.316763 -0.303040 -0.725680 0.325506 0.535806 0.288094 -0.639465 0.272652 0.401425 -0.612467 0.309047 -0.00000 3.2824 2.0987 -1.3165 4.1124 -41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660 -2.7671 5.5280 -2.7609 -6.4673 0.7698 1.8660 22.6341 3.2856 -0.8173 1.4748 -7.9408 -4.2996 3.3788 2.5420 -2.1464 16.8078 -658.9889 -248.6191 -134.3223 -44.4103 -23.1411 -35.1179 10.2130 6.2089 4.7571 -129.8576 -122.8272 -57.2986 28.3386 4.2398 1.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1069208 RMSD=2.316e-09 Dipole=-0.5208838,1.4064269,-0.6069692 Quadrupole=2.7979949,-2.6955206,-0.1024743,3.6403457,2.8095737,3.0565367 PG=C01 [X(B1F3H6O3)] 0 0.1970551601 -1.0308721796 -0.0880804838 0 1.2801327531 -0.3237170301 0.4320583734 0 0.521557071 -2.2396981205 -0.6336034646 0 -0.8673888044 -1.0566969787 0.7860875697 0 -0.2804157689 -0.139208591 -1.3358542005 0 -0.7856311002 -0.6581910303 -1.9731785632 0 -0.8041876386 0.6967240767 -1.0363737968 0 1.5065610405 2.9177818952 1.0620636975 0 -1.3736689201 1.9489374358 -0.4208169705 0 -2.1209601732 1.7814926303 0.1641812009 0 -0.6396693308 2.2668270204 0.1612365031 0 0.7688184505 2.3057946235 1.1379292316 0 1.1384533767 1.4084897261 1.0717676274 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 3Agua-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 357.6361357939 13 13 13 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) -0.0115457640 0.000000 1.394156 0.000000 1.365341 2.319926 0.000000 1.377635 2.296616 2.311749 0.000000 1.606232 2.365348 2.355498 2.385154 0.000000 2.158277 3.188168 2.450381 2.789093 0.964763 0.000000 2.210506 2.746267 3.246906 2.529792 1.030926 1.647344 0.000000 4.316191 3.309908 5.517710 4.637702 4.276504 5.220577 3.830939 0.000000 3.384842 3.596529 4.602372 3.278228 2.528408 3.090750 1.507069 3.381319 0.000000 3.653249 4.008878 4.877431 3.164416 3.053982 3.507630 2.086132 3.905926 0.963693 0.000000 3.411317 3.235723 4.721121 3.389411 2.856458 3.623915 1.981555 2.416927 0.989240 1.558775 0.000000 3.600466 2.770204 4.884769 3.755971 3.632979 4.569520 3.129065 0.961534 2.673441 3.094172 1.714434 0.000000 2.860413 1.851983 4.074080 3.190950 3.194558 4.152706 2.953764 1.553564 2.971641 3.403913 2.174288 0.972709 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.0937,-.1565,.0784;-.3961,-1.317,-.2537;-2.414,-.1724,-.2692;-.84,.2431,1.3721;-.4407,.9675,-.865;-1.0322,1.72,-.986;.4836,1.2705,-.5232;2.8709,-1.7247,-.5937;1.883,1.4531,.0054;1.9098,1.7436,.9239;2.2463,.5329,.0015;2.3582,-1.1778,.0083;1.4367,-1.4844,-.0472; 2.9439350 1.3994893 1.1832391 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= 190 RedAO= T EigKep= 3.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106920807215 -554.106920807 1 5.524747767974e+02 -2.031918486256e+03 5.677121986213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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 7.9773 155.42 0.0484 0.000 31 32 0.65200 31 33 0.25284 -553.813760675 2 Singlet-A 8.2346 150.57 0.0555 0.000 30 32 0.68361 3 Singlet-A 8.6682 143.03 0.0118 0.000 28 32 0.52741 29 32 0.41697 31 33 0.12676 4 Singlet-A 8.7035 142.45 0.0088 0.000 28 32 -0.42018 29 32 0.55767 5 Singlet-A 8.7399 141.86 0.0176 0.000 28 32 -0.13266 30 32 -0.10236 31 32 -0.25923 31 33 0.58262 31 34 -0.19390 6 Singlet-A 9.1073 136.14 0.0014 0.000 27 32 0.53555 30 33 -0.37517 30 34 -0.12937 31 34 0.13712 7 Singlet-A 9.2152 134.54 0.0024 0.000 27 32 0.43600 30 33 0.48691 30 34 0.10907 31 34 -0.16129 8 Singlet-A 9.3909 132.03 0.0031 0.000 30 33 0.26608 31 33 0.19641 31 34 0.60923 9 Singlet-A 9.4513 131.18 0.0278 0.000 26 32 0.65743 28 33 0.15801 10 Singlet-A 9.5925 129.25 0.0080 0.000 24 32 -0.11746 25 32 -0.26919 28 33 0.20259 29 33 0.56845 30 34 -0.10658 11 Singlet-A 9.6058 129.07 0.0070 0.000 29 33 0.14190 30 33 -0.15587 30 34 0.62697 30 36 -0.10161 12 Singlet-A 9.6627 128.31 0.0155 0.000 25 32 0.60036 27 33 -0.15579 29 33 0.27088 13 Singlet-A 9.6727 128.18 0.0050 0.000 26 32 -0.19169 28 33 0.62342 29 33 -0.21665 14 Singlet-A 9.9096 125.12 0.0605 0.000 23 32 -0.10892 24 32 0.65411 26 33 -0.10243 27 33 -0.11645 29 33 0.11532 15 Singlet-A 9.9777 124.26 0.0346 0.000 23 32 0.64616 24 32 0.10695 27 33 -0.11655 29 34 0.18151 16 Singlet-A 10.1060 122.68 0.0038 0.000 27 33 0.28302 29 34 -0.12710 31 35 0.55482 31 36 0.15065 31 37 0.15908 17 Singlet-A 10.1290 122.40 0.0099 0.000 24 32 0.11897 25 32 0.16306 27 33 0.56614 31 35 -0.28613 31 36 -0.12308 18 Singlet-A 10.1787 121.81 0.0001 0.000 23 32 -0.18911 29 34 0.64890 19 Singlet-A 10.2354 121.13 0.0071 0.000 22 32 0.13587 26 33 -0.17892 28 33 -0.12709 28 34 0.63108 20 Singlet-A 10.3493 119.80 0.0127 0.000 22 32 -0.16992 25 33 -0.13658 26 33 0.58348 27 34 -0.10112 28 34 0.23661 PT1871.800S Fri Sep 30 08:11:54 2022 -24.66129 -24.65039 -24.64947 -19.20852 -19.16907 -19.15891 -6.87987 -1.21547 -1.17455 -1.16862 -1.10223 -1.06078 -1.04381 -0.62839 -0.60147 -0.58275 -0.57084 -0.53679 -0.51874 -0.51015 -0.46170 -0.44693 -0.42505 -0.42082 -0.41619 -0.40682 -0.39536 -0.38212 -0.37772 -0.36661 -0.35309 -0.02675 0.00408 0.02413 0.04440 0.06038 0.07824 0.10402 0.11134 0.11378 0.13053 0.13859 0.15357 0.16262 0.17626 0.18969 0.19531 0.21149 0.21954 0.23210 0.23487 0.23961 0.25219 0.26418 0.27285 0.28774 0.29007 0.30235 0.31185 0.32156 0.33386 0.33971 0.35757 0.37354 0.39180 0.40756 0.45174 0.45531 0.46908 0.47310 0.50367 0.51592 0.52019 0.54238 0.54518 0.55963 0.59942 0.60651 0.72713 0.87032 0.90595 0.92708 0.94485 0.97450 0.98021 0.99557 1.02606 1.04831 1.05700 1.10063 1.20832 1.22386 1.24710 1.27634 1.29648 1.31042 1.34345 1.34581 1.36231 1.36391 1.38039 1.39359 1.39440 1.41253 1.42570 1.44271 1.44643 1.47261 1.48312 1.54456 1.56556 1.58475 1.64316 1.69036 1.74138 1.80083 1.88618 1.92871 1.96140 1.98219 1.99868 2.01040 2.08507 2.18982 2.23486 2.24533 2.27918 2.33614 2.36891 2.45494 2.57966 2.59294 2.65472 2.68223 2.76041 3.06215 3.09398 3.13533 3.15606 3.17577 3.24717 3.27715 3.28298 3.33808 3.59549 3.67314 3.72690 3.76809 3.78028 3.79591 3.80258 3.82266 3.82995 3.84689 3.86596 3.87155 3.89468 3.97186 3.98727 4.06486 4.25904 4.27031 4.36418 4.62265 4.63695 4.93548 4.95747 5.01555 5.28610 5.34090 5.40579 5.59391 5.62252 5.67913 6.28290 6.29439 6.31889 6.34878 6.38401 6.42427 6.44015 6.58797 6.63519 14.52342 49.83680 49.84731 49.90209 66.81036 66.82310 66.83250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.825016 -0.360131 -0.316763 -0.303040 -0.725680 0.325506 0.535806 0.288094 -0.639465 0.272652 0.401425 -0.612467 0.309047 -0.00000 3.2824 2.0987 -1.3165 4.1124 -41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660 -2.7671 5.5280 -2.7609 -6.4673 0.7698 1.8660 22.6341 3.2856 -0.8173 1.4748 -7.9408 -4.2996 3.3788 2.5420 -2.1464 16.8078 -658.9889 -248.6191 -134.3223 -44.4103 -23.1411 -35.1179 10.2130 6.2089 4.7571 -129.8576 -122.8272 -57.2986 28.3386 4.2398 1.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1069208 RMSD=2.316e-09 PG=C01 [X(B1F3H6O3)] 0 0.1970551601 -1.0308721796 -0.0880804838 0 1.2801327531 -0.3237170301 0.4320583734 0 0.521557071 -2.2396981205 -0.6336034646 0 -0.8673888044 -1.0566969787 0.7860875697 0 -0.2804157689 -0.139208591 -1.3358542005 0 -0.7856311002 -0.6581910303 -1.9731785632 0 -0.8041876386 0.6967240767 -1.0363737968 0 1.5065610405 2.9177818952 1.0620636975 0 -1.3736689201 1.9489374358 -0.4208169705 0 -2.1209601732 1.7814926303 0.1641812009 0 -0.6396693308 2.2668270204 0.1612365031 0 0.7688184505 2.3057946235 1.1379292316 0 1.1384533767 1.4084897261 1.0717676274 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.1971,-1.0309,-.0881;1.2801,-.3237,.4321;.5216,-2.2397,-.6336;-.8674,-1.0567,.7861;-.2804,-.1392,-1.3359;-.7856,-.6582,-1.9732;-.8042,.6967,-1.0364;1.5066,2.9178,1.0621;-1.3737,1.9489,-.4208;-2.121,1.7815,.1642;-.6397,2.2668,.1612;.7688,2.3058,1.1379;1.1385,1.4085,1.0718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-BF3/ CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 327 A 327 472 369 31 31 357.6361357939 13 13 13 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) -0.0115457640 0.000000 1.394156 0.000000 1.365341 2.319926 0.000000 1.377635 2.296616 2.311749 0.000000 1.606232 2.365348 2.355498 2.385154 0.000000 2.158277 3.188168 2.450381 2.789093 0.964763 0.000000 2.210506 2.746267 3.246906 2.529792 1.030926 1.647344 0.000000 4.316191 3.309908 5.517710 4.637702 4.276504 5.220577 3.830939 0.000000 3.384842 3.596529 4.602372 3.278228 2.528408 3.090750 1.507069 3.381319 0.000000 3.653249 4.008878 4.877431 3.164416 3.053982 3.507630 2.086132 3.905926 0.963693 0.000000 3.411317 3.235723 4.721121 3.389411 2.856458 3.623915 1.981555 2.416927 0.989240 1.558775 0.000000 3.600466 2.770204 4.884769 3.755971 3.632979 4.569520 3.129065 0.961534 2.673441 3.094172 1.714434 0.000000 2.860413 1.851983 4.074080 3.190950 3.194558 4.152706 2.953764 1.553564 2.971641 3.403913 2.174288 0.972709 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-1.0937,-.1565,.0784;-.3961,-1.317,-.2537;-2.414,-.1724,-.2692;-.84,.2431,1.3721;-.4407,.9675,-.865;-1.0322,1.72,-.986;.4836,1.2705,-.5232;2.8709,-1.7247,-.5937;1.883,1.4531,.0054;1.9098,1.7436,.9239;2.2463,.5329,.0015;2.3582,-1.1778,.0083;1.4367,-1.4844,-.0472; 2.9439350 1.3994893 1.1832391 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= 327 RedAO= T EigKep= 6.12D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.109341315473 -554.124880242649 -0.015538927177 -554.140548521022 -0.015668278373 -554.140747971043 -0.000199450022 -554.140761332880 -0.000013361837 -554.140762128108 -0.000000795228 -554.140762184981 -0.000000056873 -554.140762194143 -0.000000009163 -554.140762194149 -0.000000000006 -554.140762194179 -0.000000000030 -554.140762194 10 5.523726799539e+02 -2.032053382930e+03 5.679153507515e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887158024 LenY= 1887021422 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. PT794.900S Fri Sep 30 08:13:34 2022 -24.65895 -24.64817 -24.64635 -19.20528 -19.16804 -19.15760 -6.86831 -1.21072 -1.17059 -1.16418 -1.09846 -1.05829 -1.04124 -0.62446 -0.59725 -0.58018 -0.56810 -0.53286 -0.51493 -0.50658 -0.46060 -0.44519 -0.42300 -0.41905 -0.41525 -0.40530 -0.39411 -0.38061 -0.37659 -0.36599 -0.35257 -0.02639 0.00362 0.02358 0.04312 0.05941 0.07702 0.10199 0.10877 0.11014 0.12905 0.13388 0.14936 0.15752 0.17310 0.18291 0.19068 0.19990 0.21270 0.22289 0.22882 0.23206 0.24577 0.25715 0.26912 0.27515 0.27907 0.28464 0.29854 0.30553 0.32068 0.33071 0.34833 0.36673 0.38067 0.38661 0.40578 0.41827 0.43738 0.44217 0.45392 0.45976 0.46425 0.47404 0.50581 0.51326 0.52847 0.54105 0.55189 0.58572 0.61074 0.61721 0.64096 0.65745 0.66691 0.68209 0.69787 0.74234 0.76995 0.78415 0.81172 0.82813 0.83308 0.85945 0.91334 0.91870 0.94107 0.94672 0.97120 0.99141 1.00946 1.01616 1.02347 1.04926 1.06762 1.09769 1.10268 1.12014 1.12303 1.14165 1.15895 1.18774 1.18906 1.20253 1.23035 1.25005 1.27385 1.28307 1.29174 1.30197 1.32169 1.32679 1.33624 1.34988 1.35439 1.37527 1.37994 1.40209 1.40678 1.41770 1.43051 1.45121 1.47080 1.48692 1.50708 1.53977 1.55413 1.56826 1.58324 1.61143 1.62183 1.64853 1.66842 1.69131 1.70678 1.71981 1.74021 1.76543 1.78070 1.87623 1.90697 1.96367 1.99764 2.05868 2.09328 2.12329 2.13489 2.18591 2.26202 2.31515 2.32777 2.45426 2.49258 2.57048 2.58823 2.65450 2.67107 2.72417 2.74297 2.76372 2.78320 2.82006 2.91883 2.96788 3.02947 3.11797 3.13519 3.17872 3.23857 3.28915 3.30818 3.33911 3.34856 3.38272 3.41275 3.42343 3.44035 3.46095 3.48516 3.57126 3.61644 3.62894 3.72110 3.74039 3.86262 3.97613 4.00987 4.01833 4.07178 4.12722 4.17674 4.26305 4.28698 4.32816 4.56452 4.59487 4.60579 4.61350 4.62906 4.65561 4.67206 4.68220 4.69431 4.71476 4.73088 4.74569 4.75204 4.78111 4.79113 4.85902 4.86811 4.91032 4.92027 4.94770 4.95673 4.99653 5.01404 5.04967 5.10693 5.11789 5.12652 5.14177 5.15770 5.18922 5.20390 5.23804 5.28795 5.34113 5.36044 5.38898 5.41881 5.44132 5.48588 5.49881 5.53757 5.57666 5.61271 5.67099 5.71283 5.73759 5.75938 5.77865 5.82430 6.07030 6.35303 6.39383 6.46194 6.48214 6.48523 6.55432 6.64007 6.64266 6.64739 6.65004 6.65338 6.70230 6.72330 6.75036 6.76467 6.78615 6.87235 6.89757 6.90710 6.92812 6.94512 6.98080 7.01263 7.03584 7.06942 7.15545 7.17910 7.24990 7.30140 7.31338 7.44893 7.46475 7.54215 7.56938 7.94793 7.96756 14.33209 14.35861 14.37884 14.38551 14.40232 14.41581 14.41813 14.43689 14.50444 14.64105 14.64811 14.73123 14.93748 15.01290 15.05073 16.04256 19.32211 19.33127 19.34206 19.35571 19.35865 19.37595 19.38614 19.39467 19.43515 19.44797 19.46239 19.55936 19.58602 19.59283 19.60741 49.96737 49.97973 50.03960 66.99037 67.06816 67.07980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.056997 -0.379139 -0.361172 -0.371430 -0.814333 0.270610 0.608168 0.240909 -0.677552 0.237687 0.443034 -0.607533 0.353754 -0.00000 3.2888 2.0762 -1.3090 4.1038 -41.3312 -33.4301 -41.5307 -6.0948 0.7993 1.6843 -2.5672 5.3339 -2.7667 -6.0948 0.7993 1.6843 22.9456 3.6401 -0.7301 1.5468 -7.7650 -4.0766 3.3268 2.5073 -2.1768 16.1229 -653.8697 -248.4703 -133.6502 -43.2699 -22.6805 -32.6043 9.6386 6.0682 4.5721 -129.0548 -122.2346 -57.2920 26.9329 4.0567 1.6771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1407622 RMSD=2.291e-09 Dipole=-0.5153944,1.4078736,-0.5991657 Quadrupole=2.6193935,-2.5405406,-0.0788529,3.3726825,2.7537928,2.9385135 PG=C01 [X(B1F3H6O3)] 0 0.1970551601 -1.0308721796 -0.0880804838 0 1.2801327531 -0.3237170301 0.4320583734 0 0.521557071 -2.2396981205 -0.6336034646 0 -0.8673888044 -1.0566969787 0.7860875697 0 -0.2804157689 -0.139208591 -1.3358542005 0 -0.7856311002 -0.6581910303 -1.9731785632 0 -0.8041876386 0.6967240767 -1.0363737968 0 1.5065610405 2.9177818952 1.0620636975 0 -1.3736689201 1.9489374358 -0.4208169705 0 -2.1209601732 1.7814926303 0.1641812009 0 -0.6396693308 2.2668270204 0.1612365031 0 0.7688184505 2.3057946235 1.1379292316 0 1.1384533767 1.4084897261 1.0717676274