Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF112 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0512,-1.3731,-.1389;.7164,-2.5084,.6391;-.0695,-.5179,-.1704;2.0994,-.692,.5238;2.1435,-2.252,-1.5987;2.0174,1.3867,-.2236;1.1016,-.097,2.5709;.5571,2.1048,-1.4992;-2.9906,-.8591,.8042;1.0365,2.3923,.4053;-1.9461,-.8592,-.2854;-.3544,-.4702,2.8719;-.6794,-.704,-3.5503;.6372,-.8043,-2.7298;-1.5058,-2.5689,3.0542;-.7512,-2.2675,1.7462;-1.6387,2.1994,.3503;-2.5341,1.1272,-.3421;-.1421,1.1046,-2.6232;-1.0935,1.9712,-1.4883;-.3156,3.1193,2.2471;-.1113,1.5664,2.1676;1.3645,-1.703,-1.4992;1.5981,2.2407,-.383;-2.8586,-.5972,-.1118;.3074,.2359,3.0015;.1193,-.2182,-3.3331;-1.3882,-1.8985,2.3785;-2.1223,2.0102,-.4756;-.2507,1.9886,-2.1194;-.2846,2.3875,1.6278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124591/Gau-109420.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124591/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF11 #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 9-agua-BF3/ CONF112 gas 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 16 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4164 1.4101 1.4149 1.4344 1.854 1.9108 0.9581 0.9646 0.9628 1.5323 1.0251 0.9618 0.9797 1.7999 0.9651 0.9764 1.831 0.9598 1.6885 0.9878 0.959 0.9704 0.9756 1.8711 1.7696 0.9834 1.5238 1.0233 1.4442 1.053 0.9593 1.6251 0.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 3 2 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 3 11 16 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 16 11 25 28 31 5 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.0891 107.6768 112.8437 107.8976 106.973 113.1489 114.264 132.3417 150.3678 163.3518 162.9848 114.0688 118.338 125.4116 109.7056 104.6714 102.1467 103.125 114.4838 93.8879 104.4655 105.4346 110.4428 105.9156 113.7083 108.6966 115.131 95.8267 105.8957 105.4677 104.2239 111.6716 108.1885 105.664 111.4569 93.8844 117.4026 104.0197 119.6081 114.3487 106.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 26 23 25 27 29 26 24 24 26 23 25 27 29 26 8 10 12 14 18 19 20 22 8 10 12 14 18 19 20 22 30 31 28 27 29 30 30 31 30 31 28 27 29 30 30 31 1 1 1 6 4 1 1 3 1 1 1 6 4 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8904 169.5562 174.9762 166.03 177.4968 177.4886 178.8882 170.7075 191.0158 177.6612 188.2603 177.3484 176.6564 187.8437 185.0189 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 23 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 10 10 6 6 6 8 8 8 3 3 9 9 11 11 7 7 22 22 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 24 24 24 24 24 24 24 24 24 24 11 11 25 25 25 25 26 26 26 26 16 16 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 16 11 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 29 29 29 29 28 28 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 16 16 16 11 11 11 5 14 5 14 5 14 28 25 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 18 17 20 17 20 15 16 15 16 12 15 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -18.4199 97.9022 -136.5085 -38.3011 -154.4795 83.4816 -64.0425 131.8205 177.2172 13.0802 58.5356 -105.6013 -44.8059 153.3578 -92.5332 27.3097 105.3215 -134.8355 -16.5004 100.9017 -125.5494 -8.1473 -110.4447 124.219 4.4981 0.8633 -124.4729 115.8061 -81.4905 34.7654 29.3756 137.8265 -74.6024 33.8485 97.3393 -11.6825 -152.8081 98.1701 -8.4405 -126.665 99.2933 -18.4444 19.3844 144.0764 -87.9079 0.1828 100.1229 -123.2884 -111.7637 -11.8237 124.765 147.4954 32.446 29.7644 -85.2851 4.56 120.5054 -107.6706 8.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1116.6057386435 31 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= 394 RedAO= T EigKep= 1.36D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00104 0.00153 0.00301 0.00466 0.00515 0.00661 0.00777 0.00938 0.01139 0.01247 0.01317 0.01498 0.01589 0.01865 0.02032 0.02113 0.02404 0.02449 0.02932 0.03047 0.03092 0.03299 0.03491 0.03927 0.04147 0.04452 0.04506 0.04642 0.04968 0.05490 0.05640 0.05733 0.05813 0.06126 0.06267 0.06779 0.07082 0.07224 0.07317 0.07740 0.08029 0.08413 0.08490 0.08846 0.09256 0.09598 0.10003 0.10155 0.10259 0.10591 0.10926 0.11600 0.11911 0.12303 0.13647 0.13938 0.14507 0.15499 0.17687 0.18711 0.19553 0.21036 0.24943 0.35751 0.37903 0.39609 0.41344 0.41553 0.42915 0.43044 0.45663 0.48222 0.49648 0.49958 0.50681 0.51364 0.52830 0.53262 0.54372 0.54989 0.55349 0.55548 0.55673 0.55798 0.55986 0.75565 -4.98877722e-08 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.68818 2.67723 2.73434 2.69928 3.41291 3.51248 1.81418 1.83725 1.83284 2.89684 1.94204 1.83015 1.84942 3.49955 1.83137 1.84306 3.55652 1.81703 3.25504 1.86560 1.81859 1.84537 1.84668 3.52435 3.36273 1.86148 2.98353 1.91526 2.79838 1.97710 1.81840 3.13036 1.88555 1.89373 1.86163 1.99291 1.87350 1.87867 1.95929 2.03616 2.40298 2.59733 2.83202 2.84979 1.98879 1.97370 2.25888 1.90377 1.82878 1.81690 1.78002 2.08169 1.61122 1.81882 1.86416 2.01583 1.86512 2.10126 1.91770 2.11270 1.68179 1.85471 1.83924 1.84604 1.99258 1.87724 1.82719 1.96847 1.62480 2.13813 1.72827 2.14711 1.90764 1.86811 3.08999 2.85955 2.84150 2.98233 2.90872 3.09686 3.14776 3.01275 2.98282 3.34752 3.10844 3.24126 3.04437 2.97674 3.33926 3.27044 -0.50210 1.51130 -2.59717 -0.23330 -2.23896 1.93158 -1.11841 2.35735 3.06128 0.25386 1.00330 -1.80413 -0.54246 2.09190 -1.84056 0.42889 1.74608 -2.26765 -0.49576 1.56904 -2.41169 -0.34689 -1.82398 2.15125 0.08153 0.10227 -2.20568 2.00779 -1.34293 0.76172 0.18242 2.12745 -1.60191 0.34312 1.90919 -0.01817 -2.44165 1.91418 -0.38853 -2.56965 1.65766 -0.45868 0.42750 2.74194 -1.32971 -0.10685 1.53709 -2.31992 -2.08711 -0.44317 1.98300 2.83754 0.84750 0.63349 -1.35656 0.20091 2.21969 -1.79173 0.22705 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00009 0.00001 -0.00032 0.00033 0.00000 -0.00001 -0.00001 0.00011 -0.00002 0.00001 0.00001 -0.00018 0.00000 0.00001 -0.00015 -0.00001 -0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00014 0.00001 0.00011 -0.00003 -0.00006 0.00004 -0.00000 -0.00022 0.00003 0.00004 -0.00003 -0.00003 0.00003 -0.00006 0.00006 0.00020 -0.00025 -0.00024 -0.00012 -0.00012 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00005 -0.00013 -0.00006 -0.00001 -0.00007 -0.00001 0.00006 0.00019 0.00012 -0.00005 -0.00005 0.00002 -0.00000 0.00004 -0.00018 -0.00007 -0.00002 0.00005 0.00005 -0.00007 -0.00016 0.00013 0.00002 -0.00002 -0.00001 0.00006 0.00009 -0.00002 0.00032 0.00001 0.00007 0.00018 -0.00006 -0.00003 0.00020 -0.00002 0.00017 -0.00017 -0.00004 -0.00004 -0.00002 0.00002 0.00005 -0.00016 -0.00017 -0.00022 0.00023 0.00034 0.00025 0.00035 0.00022 0.00032 0.00068 0.00003 -0.00105 -0.00065 -0.00094 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0.00019 -0.00009 0.00022 0.00006 -0.00008 -0.00006 0.00015 0.00013 -0.00013 0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00009 0.00006 0.00008 -0.00036 -0.00030 -0.00035 -0.00004 -0.00013 -0.00001 -0.00009 -0.00005 -0.00013 0.00003 0.00042 -0.00003 0.00008 -0.00009 0.00002 0.00010 -0.00002 0.00011 -0.00001 0.00022 0.00035 0.00024 0.00019 0.00032 0.00021 -0.00008 -0.00021 0.00010 0.00016 0.00011 0.00018 -0.00021 -0.00020 -0.00009 -0.00008 0.00002 0.00008 0.00004 0.00009 -0.00022 -0.00038 -0.00030 0.00021 0.00028 0.00031 0.00021 0.00028 0.00031 0.00014 0.00012 -0.00002 -0.00005 -0.00010 -0.00011 -0.00007 -0.00008 0.00005 0.00005 -0.00012 -0.00003 -0.00031 0.00032 0.00001 -0.00001 -0.00001 0.00012 -0.00003 0.00001 0.00001 -0.00013 0.00001 0.00001 -0.00008 -0.00002 -0.00007 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00010 0.00001 0.00012 -0.00004 -0.00010 0.00004 -0.00001 -0.00021 0.00002 -0.00001 -0.00005 -0.00002 0.00004 -0.00003 0.00008 0.00026 -0.00033 -0.00038 -0.00017 -0.00014 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1.83139 1.84307 3.55644 1.81701 3.25497 1.86558 1.81859 1.84538 1.84668 3.52438 3.36263 1.86149 2.98365 1.91522 2.79828 1.97714 1.81839 3.13015 1.88557 1.89371 1.86157 1.99289 1.87353 1.87864 1.95937 2.03642 2.40265 2.59694 2.83185 2.84965 1.98874 1.97375 2.25887 1.90372 1.82879 1.81686 1.77995 2.08145 1.61113 1.81882 1.86414 2.01575 1.86523 2.10150 1.91786 2.11261 1.68170 1.85474 1.83924 1.84611 1.99234 1.87722 1.82717 1.96842 1.62491 2.13793 1.72816 2.14720 1.90768 1.86816 3.08972 2.85967 2.84178 2.98222 2.90925 3.09693 3.14775 3.01286 2.98292 3.34762 3.10852 3.24127 3.04452 2.97661 3.33926 3.27037 -0.50203 1.51138 -2.59704 -0.23382 -2.23943 1.93101 -1.11822 2.35756 3.06153 0.25412 1.00347 -1.80394 -0.54175 2.09235 -1.84164 0.42832 1.74504 -2.26818 -0.49569 1.56900 -2.41158 -0.34689 -1.82374 2.15142 0.08182 0.10246 -2.20556 2.00802 -1.34295 0.76142 0.18226 2.12742 -1.60203 0.34313 1.90925 -0.01812 -2.44154 1.91428 -0.38932 -2.57031 1.65749 -0.45861 0.42728 2.74161 -1.32986 -0.10670 1.53735 -2.31951 -2.08693 -0.44288 1.98344 2.83854 0.84854 0.63388 -1.35613 0.20087 2.21959 -1.79170 0.22702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001294 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.494501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 16 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4225 1.4167 1.447 1.4284 1.806 1.8587 0.96 0.9722 0.9699 1.5329 1.0277 0.9685 0.9787 1.8519 0.9691 0.9753 1.882 0.9615 1.7225 0.9872 0.9624 0.9765 0.9772 1.865 1.7795 0.9851 1.5788 1.0135 1.4808 1.0462 0.9623 1.6565 0.9978 -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 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 2 2 2 3 3 4 1 1 3 2 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 3 11 16 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 16 11 25 28 31 5 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.5026 106.6634 114.1851 107.3435 107.6399 112.259 116.6633 137.6807 148.8159 162.2629 163.2811 113.9492 113.0846 129.4245 109.078 104.7812 104.1009 101.9878 119.2719 92.3161 104.2106 106.8087 115.4983 106.8635 120.3933 109.876 121.049 96.3597 106.267 105.3804 105.77 114.1663 107.558 104.69 112.7849 93.0943 122.506 99.0224 123.0203 109.2998 107.035 -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|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 24 26 23 25 27 29 26 24 24 26 23 25 27 29 8 10 12 14 18 19 20 22 8 10 12 14 18 19 20 30 31 28 27 29 30 30 31 30 31 28 27 29 30 30 1 1 1 6 4 1 1 3 1 1 1 6 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0435 -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 = 0.0 163.84 162.8058 170.8747 166.6573 177.437 180.3532 172.6176 170.9032 191.7988 178.1008 185.7105 174.4293 170.5549 191.3254 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 23 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 10 10 6 6 6 8 8 8 3 3 9 9 11 11 7 7 22 22 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 24 24 24 24 24 24 24 24 24 24 11 11 25 25 25 25 26 26 26 26 16 16 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 16 11 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 29 29 29 29 28 28 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 16 16 16 11 11 11 5 14 5 14 5 14 28 25 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 18 17 20 17 20 15 16 15 16 12 15 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 -28.7681 86.5912 -148.8071 -13.3669 -128.283 110.6713 -64.0802 135.0662 175.3986 14.545 57.4848 -103.3688 -31.0807 119.8572 -105.4562 24.5739 100.0429 -129.927 -28.4051 89.8995 -138.1798 -19.8752 -104.5064 123.2574 4.6716 5.8599 -126.3764 115.0378 -76.9443 43.6431 10.4519 121.8936 -91.7826 19.6592 109.3883 -1.041 -139.8962 109.6745 -22.2613 -147.23 94.9771 -26.2802 24.4938 157.1018 -76.1866 -6.122 88.069 -132.9219 -119.5826 -25.3916 113.6176 162.5792 48.5581 36.2962 -77.7249 11.5113 127.1789 -102.6583 -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|-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) -0.0345729066 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 0 0 0 0 0 0 211.8008096 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2.970512 5.600034 2.808116 5.167902 2.745541 2.157511 5.522865 4.909442 1.539849 0.000000 4.498632 5.271882 3.180721 4.729037 6.157735 3.789092 4.208751 2.872507 3.374577 2.682711 3.139022 3.890218 4.956286 4.867146 5.483092 4.763234 0.000000 4.375731 4.974487 2.968111 5.052574 5.905672 4.560450 4.816867 3.442411 2.338284 3.861104 2.072343 4.198995 4.133504 4.414646 5.123686 4.366084 1.559077 0.000000 3.706062 4.943021 2.941784 4.261007 4.188071 3.240587 5.474467 1.659137 4.870029 3.495582 3.546331 5.720206 2.102191 2.064631 6.898299 5.552762 3.504323 3.305403 0.000000 4.195899 5.279092 2.996884 4.619145 5.322184 3.408694 5.057029 1.656054 4.106759 2.880946 3.191476 5.051510 3.402990 3.498650 6.435574 5.342805 1.931285 2.025247 1.715886 0.000000 5.267246 5.943240 4.374326 4.829992 7.049004 3.814428 3.529622 3.978199 5.006555 2.397767 4.990096 3.643673 6.954199 6.408819 5.867169 5.427554 2.488953 3.948982 5.273503 3.984583 0.000000 3.913064 4.429990 3.132436 3.562253 5.817947 3.206512 2.097755 3.765910 4.003979 2.259530 3.907282 2.168519 6.178328 5.492252 4.453166 3.909621 2.456850 3.515839 4.813124 3.807145 1.568393 0.000000 1.434354 2.375083 2.286206 2.377995 0.958113 3.405853 4.383425 3.892471 4.998480 4.528409 3.625682 4.856014 3.063104 1.688473 5.451743 3.914997 5.260112 4.954593 3.378776 4.420676 6.333513 5.129567 0.000000 3.663079 4.937148 3.230460 3.110359 4.686036 0.964649 3.799589 1.532305 5.663384 0.979674 4.709566 4.664224 4.887721 3.962641 6.676815 5.511406 3.319082 4.279765 3.055737 2.922152 3.369277 3.143618 4.105270 0.000000 3.986138 4.122763 2.790782 4.999475 5.474449 5.265325 4.809387 4.570805 0.961846 4.937195 0.965094 3.897324 4.072281 4.372348 3.967476 3.268477 3.085807 1.769631 4.072138 3.406900 5.083684 4.174207 4.580641 5.290431 0.000000 3.606123 3.644007 3.281916 3.195477 5.542731 3.827496 0.962770 4.879666 4.111381 3.452841 4.132872 0.976355 6.691994 5.834210 3.340209 2.993820 3.830296 4.477450 5.709103 5.013203 3.044939 1.625073 5.013267 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2.148012 3.723665 3.926668 2.237097 4.056098 2.255271 6.600672 5.707066 4.647350 4.120547 2.388287 3.405175 4.862850 3.774943 1.576098 0.000000 1.428398 2.393489 2.296498 2.387421 0.960021 3.329644 4.133969 3.877375 5.078547 4.639006 3.874964 4.889850 3.167826 1.722493 5.530419 3.980311 5.437432 5.125154 3.423630 4.442037 6.596463 5.341190 0.000000 3.579892 4.821602 3.320433 2.830677 4.533730 0.972233 3.424804 1.532944 5.520942 0.978669 4.725475 4.485199 4.962406 3.950999 6.594058 5.416421 3.298142 4.236162 3.047167 2.908259 3.481880 3.075742 4.050398 0.000000 3.948541 4.037730 2.734254 4.754316 5.712100 5.110427 4.447080 4.612593 0.968471 4.985637 0.969121 3.654967 4.858788 4.750945 3.681698 3.155020 3.132311 1.779481 4.272189 3.461272 5.111598 4.129163 4.836733 5.255043 0.000000 3.539261 3.584386 3.451887 2.877901 5.342691 3.425111 0.969899 4.620508 3.768915 3.299846 4.041820 0.975305 6.846860 5.756735 3.467045 3.003253 3.689845 4.204087 5.515705 4.777375 3.133036 1.656514 4.920300 3.861080 4.247461 0.000000 3.447586 4.625609 3.045370 4.238015 3.419760 3.952220 5.698118 2.980508 5.532679 4.740913 4.046924 6.274693 0.961530 0.987233 7.105942 5.662422 4.972749 4.554671 1.578817 3.202310 6.767079 5.962863 2.698977 4.072556 4.850309 6.256820 0.000000 3.527602 2.752266 3.286273 3.962457 5.343907 5.149431 3.042286 5.801712 2.125204 5.351951 2.850625 1.882027 6.472217 5.697837 0.962359 0.976526 4.616830 4.088209 5.928520 5.372713 5.315058 3.868815 4.820054 5.687011 2.942006 2.828131 6.251578 0.000000 4.561561 5.355972 3.234395 4.794392 6.195128 4.068811 4.573284 2.863949 3.331354 3.311718 2.866320 4.368959 4.809552 4.719208 5.711563 4.976218 0.977224 0.985053 3.125817 1.480837 3.493628 3.262012 5.301361 3.694642 2.744404 4.375383 4.472388 4.811802 0.000000 3.982750 5.250471 3.041842 4.171541 4.899832 3.008144 4.928601 1.027685 4.960520 2.899244 3.813892 5.431103 3.221976 3.042041 6.926218 5.717002 2.873500 3.094736 1.013510 1.046235 4.624409 4.288321 4.096955 2.552464 4.285408 5.207233 2.584025 5.968094 2.515517 0.000000 4.589932 5.291874 3.877085 3.978355 6.301337 3.109848 3.013921 3.300633 4.343435 1.851883 4.327224 3.203880 6.511907 5.754112 5.495203 4.909021 1.865004 3.229065 4.566921 3.312132 0.962258 0.997792 5.668711 2.793012 4.355844 2.644286 5.853297 4.672436 2.814990 3.829857 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.05,1.6892,-.4366;-1.264,2.3561,-.1124;.1516,.6432,.4974;-.246,1.0778,-1.7333;1.0952,3.2321,-1.0557;.9451,-.3573,-2.0568;-1.8131,-.105,-1.6828;2.1753,-1.1923,-.6219;-1.9178,-.4578,2.3781;.7184,-1.8691,-1.8294;-.5449,.1111,2.1365;-2.7668,-.4549,-.532;3.2576,1.5818,1.7202;2.4445,1.8016,.401;-3.9742,.9832,1.1444;-2.5383,1.3691,.7022;.087,-2.7069,.6566;-.0147,-1.8731,1.972;2.7487,-.2915,.6317;1.761,-1.6696,.8935;-1.0045,-3.6389,-1.4171;-1.3901,-2.1376,-1.1317;1.1056,2.5282,-.4031;1.4206,-1.1993,-1.9562;-.9988,-.5625,2.6651;-2.3731,-.8215,-1.3455;3.1208,1.2291,.8362;-3.0993,.6188,.9775;.6041,-2.4193,1.4343;2.5364,-1.2384,.3391;-.6655,-2.8182,-1.0462; 0.4940663 0.4691120 0.3800529 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -9.05133937e-01 -1.77428566e-01 2.84059479e-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 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.002810559 -0.002618927 -0.002667491 -0.003098872 -0.005096722 0.004435296 -0.009735991 0.005513109 -0.000415110 0.004041061 0.005913705 0.003076700 0.001619790 -0.001136227 0.000500853 0.002200947 -0.004409554 0.001554697 0.004018486 -0.002098846 -0.002319318 -0.001103646 -0.000345259 -0.000992114 -0.000530848 -0.002305945 0.003857830 -0.000571262 -0.000067669 0.001717714 0.005446625 -0.001237017 -0.000065420 -0.001727690 -0.001784411 0.000426858 -0.001844486 -0.001983825 -0.001770316 0.001258339 -0.002513826 0.002535998 -0.001102198 -0.002703604 0.002194902 0.003760487 -0.002467982 -0.003342560 0.000988573 -0.000097463 0.002191706 -0.001012917 -0.000713157 0.000505163 -0.000283324 0.001552145 0.000789120 0.001706031 -0.000543133 -0.001338975 -0.000349204 0.002453870 0.002493980 0.000014634 -0.000622631 0.001635888 0.000340620 0.000726901 -0.004347728 0.000269967 0.001804106 -0.001166426 -0.002446084 0.002630792 -0.002252162 -0.000982175 0.001850214 0.000690911 0.000132299 0.001811042 -0.001111550 -0.001807763 0.004896481 -0.000958664 -0.001412933 0.001279879 -0.000439678 0.000311919 0.001263826 -0.001191225 -0.000910947 0.001050127 -0.004228878 0.009735991 0.002520646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99426879353 -1012.99426915374 -0.000000360209 -1012.99426915323 0.000000000516 -1012.99426915851 -0.000000005287 -1012.99426915855 -0.000000000038 -1012.99426915856 -0.000000000007 -1012.99426916 6 1.009878808370e+03 -4.643202021034e+03 1.499775822087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT48782.200S Wed Mar 13 18:42:02 2024 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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.952499 -0.434323 -0.424561 -0.412755 0.279839 0.288421 0.281556 0.452445 0.307647 0.360802 0.267431 0.387534 0.272568 0.428625 0.292303 0.312728 0.352264 0.411192 0.540769 0.492121 0.300651 0.447671 -0.769540 -0.594077 -0.582189 -0.641778 -0.684286 -0.658566 -0.681253 -0.750603 -0.795137 -0.00000 -24.65515 -24.65261 -24.65080 -19.18313 -19.15951 -19.15226 -19.14876 -19.14447 -19.13563 -19.13386 -19.12820 -19.12693 -6.86309 -1.20814 -1.16514 -1.16216 -1.08964 -1.04993 -1.04494 -1.03881 -1.03307 -1.02654 -1.01975 -1.01537 -1.01221 -0.59740 -0.59206 -0.57787 -0.57363 -0.56791 -0.56629 -0.55519 -0.54913 -0.54595 -0.53578 -0.53008 -0.51036 -0.50354 -0.45814 -0.44914 -0.44447 -0.43850 -0.42947 -0.42806 -0.41628 -0.41448 -0.40777 -0.40013 -0.39675 -0.39213 -0.38795 -0.37934 -0.36671 -0.35193 -0.34913 -0.34589 -0.34210 -0.33696 -0.33338 -0.32810 -0.32058 -0.01924 -0.00212 0.00916 0.01631 0.04234 0.05659 0.06287 0.07139 0.07825 0.09562 0.10305 0.10859 0.11440 0.11842 0.12609 0.13355 0.13644 0.14324 0.14820 0.15430 0.15906 0.16090 0.17178 0.17442 0.17897 0.18189 0.19014 0.20053 0.20341 0.20642 0.20966 0.21231 0.21723 0.21939 0.22616 0.22845 0.23281 0.23403 0.24469 0.24718 0.24820 0.25985 0.26388 0.26410 0.27036 0.27611 0.27996 0.28214 0.28913 0.28968 0.30122 0.31385 0.31964 0.32688 0.33125 0.33373 0.33878 0.34659 0.36115 0.38026 0.39374 0.40486 0.41305 0.41634 0.42474 0.43841 0.44726 0.46351 0.47143 0.48411 0.48678 0.49358 0.50274 0.50697 0.51864 0.52489 0.53119 0.53958 0.54828 0.55871 0.56556 0.57424 0.57963 0.58925 0.59672 0.60851 0.61598 0.62718 0.63128 0.63751 0.64794 0.65285 0.65845 0.67473 0.69243 0.76577 0.91536 0.92775 0.94880 0.95365 0.96112 0.97147 0.97263 0.97744 0.98368 0.99324 0.99606 1.01027 1.01877 1.02881 1.03793 1.04523 1.05504 1.05792 1.06090 1.06697 1.07076 1.07949 1.08785 1.09337 1.10266 1.11247 1.11806 1.13844 1.17785 1.20794 1.22455 1.23677 1.25756 1.27540 1.28420 1.29055 1.29497 1.31036 1.31431 1.32555 1.32776 1.33525 1.35137 1.37072 1.37537 1.38072 1.39787 1.40393 1.40609 1.42543 1.42847 1.44233 1.45747 1.45980 1.47480 1.48026 1.49296 1.50052 1.51070 1.52333 1.53954 1.54511 1.55454 1.55729 1.57563 1.58611 1.60969 1.62257 1.63792 1.64764 1.65822 1.67994 1.69309 1.70039 1.71724 1.73625 1.74210 1.75614 1.77810 1.79299 1.79809 1.80786 1.81656 1.83104 1.87982 1.97219 2.01273 2.01676 2.02243 2.03478 2.06253 2.10015 2.11554 2.14934 2.18555 2.20170 2.21888 2.23246 2.25036 2.26268 2.27061 2.28100 2.30005 2.33264 2.35041 2.36583 2.38805 2.40490 2.42137 2.42700 2.48743 2.50899 2.51834 2.56024 2.62501 2.63327 2.64844 2.67513 2.68524 2.69869 2.71783 2.73432 2.73752 2.75091 2.80183 2.82326 2.85176 2.89176 3.05073 3.05732 3.07024 3.09960 3.11747 3.12299 3.12846 3.12851 3.13353 3.14233 3.15584 3.16471 3.17793 3.17950 3.19108 3.19468 3.22894 3.27954 3.29017 3.29151 3.29963 3.31585 3.33153 3.34276 3.35418 3.36451 3.52228 3.55746 3.65891 3.67178 3.69245 3.69889 3.70479 3.72993 3.75189 3.78197 3.79889 3.80715 3.82307 3.83675 3.84196 3.84585 3.86022 3.86853 3.87753 3.89263 3.89557 3.90643 3.91151 3.91971 3.93599 3.93950 3.94631 3.96087 4.09137 4.20207 4.23158 4.35324 4.64021 4.69985 4.95789 4.98758 4.99246 4.99734 5.00617 5.01661 5.03189 5.05213 5.15151 5.30110 5.34858 5.35759 5.38647 5.41306 5.42143 5.44031 5.47592 5.56844 5.61755 5.63086 5.64098 5.64851 5.65546 5.66956 5.69785 5.71727 5.75959 6.33547 6.39959 6.41747 6.48535 6.51172 6.56562 6.58098 6.64846 6.68436 14.55526 49.86019 49.87733 49.88972 49.89842 49.90192 49.91704 49.93551 49.94462 49.95438 66.83843 66.86031 66.86356 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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.905013 -0.409982 -0.411927 -0.419564 0.280740 0.289888 0.283453 0.444355 0.324824 0.343028 0.260371 0.369158 0.281322 0.411181 0.300767 0.308146 0.359196 0.402652 0.525850 0.476413 0.313455 0.416605 -0.731204 -0.591740 -0.577818 -0.628975 -0.684362 -0.678154 -0.681456 -0.708570 -0.772666 -0.00000 -7.56803208e-01 3.10329297e-01 3.35447826e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9236 0.7888 0.0853 2.0808 -74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219 4.2245 4.9051 -9.1296 6.2730 0.9451 7.0219 -70.5030 -9.1568 -12.9758 -10.9771 31.1418 45.2516 10.3921 21.1137 -32.3492 -2.9881 -1452.7562 -1240.4450 -1030.0530 -64.5040 -53.2041 120.1731 69.5139 57.9251 33.4893 -475.7990 -385.9932 -363.8001 35.8266 2.3172 38.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9942692 3.82E-9 1.089E-5 -7.9281743,2.2671039,5.6610704,0.5258114,-3.5824212,4.5810113 C01 [X(B1F3H18O9)] -0.081688 -0.5545773 0.5966169 0.000051044 0.000015641 -0.000026828 -0.000009246 0.000007288 0.000007644 -0.000014618 0.000000620 0.000010011 -0.000012326 -0.000015863 -0.000003804 0.000000933 0.000000025 0.000005022 -0.000009041 0.000002232 -0.000009254 -0.000005735 0.000002248 0.000004177 -0.000013412 0.000006412 -0.000006585 0.000005283 0.000007921 -0.000002542 0.000005910 0.000003857 -0.000006590 -0.000000136 -0.000012909 -0.000014731 0.000004613 0.000001245 0.000002566 0.000008968 0.000008029 0.000001689 -0.000000828 0.000008090 -0.000010004 0.000001993 0.000009330 -0.000003763 -0.000006763 -0.000005581 0.000008154 -0.000009532 -0.000011871 0.000009592 0.000016435 0.000002342 -0.000003904 -0.000009814 0.000006234 0.000005026 -0.000008547 -0.000008463 -0.000001365 0.000002993 0.000000552 -0.000017959 -0.000011210 0.000000468 -0.000006168 -0.000018107 0.000009902 0.000011011 0.000008429 -0.000007287 0.000015345 -0.000014112 0.000001255 0.000007635 0.000004311 0.000002875 -0.000007179 -0.000007612 -0.000022630 0.000009743 0.000004834 -0.000009549 -0.000002543 0.000003070 0.000010570 0.000000020 0.000023763 -0.000007589 0.000002013 0.000008461 -0.000005396 0.000023572 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9337,-1.4009,-.2467;.6188,-2.5155,.579;-.2483,-.6487,-.4567;1.8456,-.5693,.5087;2.3015,-2.2069,-1.4936;1.8766,1.2243,-.0953;1.0324,-.0795,2.2281;.5393,2.0149,-1.4577;-2.7999,-.9094,1.1097;1.0739,2.4344,.4336;-2.0778,-.8665,-.2109;-.3439,-.4181,2.8174;-.3454,-.7231,-3.9221;.7545,-.8473,-2.8154;-1.6041,-2.5895,3.0004;-.7529,-2.3059,1.735;-1.62,2.2819,.4279;-2.5327,1.141,-.121;-.1471,1.0698,-2.6185;-1.0972,1.8816,-1.4431;-.3135,3.2954,2.3321;-.1119,1.738,2.1981;1.4571,-1.7516,-1.5287;1.5833,2.1184,-.3399;-2.8992,-.5689,.2085;.3461,.2712,2.8168;.2987,-.2147,-3.4209;-1.3956,-1.9083,2.3534;-2.1092,1.9953,-.368;-.2706,1.9216,-2.0833;-.2792,2.58,1.6895; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization 9-agua-BF3/ CONF112 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9337,-1.4009,-.2467;.6188,-2.5155,.579;-.2483,-.6487,-.4567;1.8456,-.5693,.5087;2.3015,-2.2069,-1.4936;1.8766,1.2243,-.0953;1.0324,-.0795,2.2281;.5393,2.0149,-1.4577;-2.7999,-.9094,1.1097;1.0739,2.4344,.4336;-2.0778,-.8665,-.2109;-.3439,-.4181,2.8174;-.3454,-.7231,-3.9221;.7545,-.8473,-2.8154;-1.6041,-2.5895,3.0004;-.7529,-2.3059,1.735;-1.62,2.2819,.4279;-2.5327,1.141,-.121;-.1471,1.0698,-2.6185;-1.0972,1.8816,-1.4431;-.3135,3.2954,2.3321;-.1119,1.738,2.1981;1.4571,-1.7516,-1.5287;1.5833,2.1184,-.3399;-2.8992,-.5689,.2085;.3461,.2712,2.8168;.2987,-.2147,-3.4209;-1.3956,-1.9083,2.3534;-2.1092,1.9953,-.368;-.2706,1.9216,-2.0833;-.2792,2.58,1.6895; Optimization 9-agua-BF3/ CONF112 gas 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 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF112/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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 16 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4225 1.4167 1.447 1.4284 1.806 1.8587 0.96 0.9722 0.9699 1.5329 1.0277 0.9685 0.9787 1.8519 0.9691 0.9753 1.882 0.9615 1.7225 0.9872 0.9624 0.9765 0.9772 1.865 1.7795 0.9851 1.5788 1.0135 1.4808 1.0462 0.9623 1.6565 0.9978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 3 2 29 1 1 5 6 6 8 9 9 11 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 3 11 16 17 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 16 11 25 28 31 5 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.5026 106.6634 114.1851 107.3435 107.6399 112.259 116.6633 137.6807 148.8159 162.2629 163.2811 113.9492 113.0846 129.4245 109.078 104.7812 104.1009 101.9878 119.2719 92.3161 104.2106 106.8087 115.4983 106.8635 120.3933 109.876 121.049 96.3597 106.267 105.3804 105.77 114.1663 107.558 104.69 112.7849 93.0943 122.506 99.0224 123.0203 109.2998 107.035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 26 23 25 27 29 26 24 24 26 23 25 27 29 26 8 10 12 14 18 19 20 22 8 10 12 14 18 19 20 22 30 31 28 27 29 30 30 31 30 31 28 27 29 30 30 31 1 1 1 6 4 1 1 3 1 1 1 6 4 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.84 162.8058 170.8747 166.6573 177.437 180.3532 172.6176 170.9032 191.7988 178.1008 185.7105 174.4293 170.5549 191.3254 187.3826 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 23 2 4 23 2 2 3 3 4 4 1 1 1 1 5 5 6 6 10 10 6 6 6 8 8 8 3 3 9 9 11 11 7 7 22 22 2 2 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 24 24 24 24 24 24 24 24 24 24 11 11 25 25 25 25 26 26 26 26 16 16 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 16 11 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 29 29 29 29 28 28 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 16 16 16 11 11 11 5 14 5 14 5 14 28 25 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 18 17 20 17 20 15 16 15 16 12 15 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -28.7681 86.5912 -148.8071 -13.3669 -128.283 110.6713 -64.0802 135.0662 175.3986 14.545 57.4848 -103.3688 -31.0807 119.8572 -105.4562 24.5739 100.0429 -129.927 -28.4051 89.8995 -138.1798 -19.8752 -104.5064 123.2574 4.6716 5.8599 -126.3764 115.0378 -76.9443 43.6431 10.4519 121.8936 -91.7826 19.6592 109.3883 -1.041 -139.8962 109.6745 -22.2613 -147.23 94.9771 -26.2802 24.4938 157.1018 -76.1866 -6.122 88.069 -132.9219 -119.5826 -25.3916 113.6176 162.5792 48.5581 36.2962 -77.7249 11.5113 127.1789 -102.6583 13.0093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00049 0.00058 0.00095 0.00098 0.00138 0.00235 0.00304 0.00352 0.00446 0.00468 0.00550 0.00599 0.00612 0.00750 0.00818 0.00881 0.00924 0.00963 0.01011 0.01113 0.01178 0.01305 0.01332 0.01442 0.01502 0.01522 0.01572 0.01631 0.01890 0.01962 0.02012 0.02087 0.02189 0.02240 0.02453 0.02477 0.02592 0.02767 0.02850 0.02960 0.03060 0.03208 0.03469 0.03627 0.04163 0.04582 0.05034 0.05390 0.05590 0.05822 0.06012 0.06665 0.06773 0.06835 0.07045 0.07612 0.08250 0.08523 0.09233 0.10330 0.11174 0.15886 0.20300 0.23206 0.24825 0.28842 0.30424 0.33640 0.34746 0.38593 0.41661 0.42957 0.45022 0.45318 0.45894 0.47838 0.48503 0.49263 0.50180 0.50523 0.51338 0.51544 0.53935 0.54005 0.54230 0.54645 Angle between quadratic step and forces= 77.72 degrees. 1 2 3 0.00132268 0.00000609 0.00000000 0.00000729 0.00000132 0.00000132 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.68818 2.67723 2.73434 2.69928 3.41291 3.51248 1.81418 1.83725 1.83284 2.89684 1.94204 1.83015 1.84942 3.49955 1.83137 1.84306 3.55652 1.81703 3.25504 1.86560 1.81859 1.84537 1.84668 3.52435 3.36273 1.86148 2.98353 1.91526 2.79838 1.97710 1.81840 3.13036 1.88555 1.89373 1.86163 1.99291 1.87350 1.87867 1.95929 2.03616 2.40298 2.59733 2.83202 2.84979 1.98879 1.97370 2.25888 1.90377 1.82878 1.81690 1.78002 2.08169 1.61122 1.81882 1.86416 2.01583 1.86512 2.10126 1.91770 2.11270 1.68179 1.85471 1.83924 1.84604 1.99258 1.87724 1.82719 1.96847 1.62480 2.13813 1.72827 2.14711 1.90764 1.86811 3.08999 2.85955 2.84150 2.98233 2.90872 3.09686 3.14776 3.01275 2.98282 3.34752 3.10844 3.24126 3.04437 2.97674 3.33926 3.27044 -0.50210 1.51130 -2.59717 -0.23330 -2.23896 1.93158 -1.11841 2.35735 3.06128 0.25386 1.00330 -1.80413 -0.54246 2.09190 -1.84056 0.42889 1.74608 -2.26765 -0.49576 1.56904 -2.41169 -0.34689 -1.82398 2.15125 0.08153 0.10227 -2.20568 2.00779 -1.34293 0.76172 0.18242 2.12745 -1.60191 0.34312 1.90919 -0.01817 -2.44165 1.91418 -0.38853 -2.56965 1.65766 -0.45868 0.42750 2.74194 -1.32971 -0.10685 1.53709 -2.31992 -2.08711 -0.44317 1.98300 2.83754 0.84750 0.63349 -1.35656 0.20091 2.21969 -1.79173 0.22705 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00010 -0.00008 -0.00005 -0.00050 0.00409 0.00001 -0.00001 -0.00001 0.00038 -0.00011 0.00010 -0.00003 0.00027 -0.00005 -0.00002 0.00023 -0.00004 -0.00022 -0.00003 -0.00002 0.00001 0.00001 -0.00026 -0.00015 0.00004 0.00035 -0.00013 -0.00074 0.00024 -0.00003 -0.00017 -0.00002 -0.00015 -0.00011 -0.00003 0.00015 0.00013 0.00001 -0.00007 -0.00016 -0.00526 -0.00037 0.00006 -0.00013 0.00005 -0.00034 -0.00037 -0.00004 -0.00016 -0.00023 -0.00265 0.00022 -0.00002 -0.00012 -0.00043 0.00027 0.00110 0.00035 -0.00005 -0.00008 0.00011 0.00014 0.00020 -0.00038 -0.00000 -0.00000 -0.00008 0.00029 -0.00038 0.00039 -0.00006 -0.00042 0.00021 -0.00044 -0.00025 -0.00006 -0.00038 0.00156 -0.00011 0.00009 -0.00051 0.00002 0.00003 0.00044 -0.00009 0.00017 -0.00033 -0.00025 -0.00006 0.00042 0.00046 0.00038 -0.00422 -0.00409 -0.00426 -0.00058 0.00060 -0.00046 0.00071 -0.00074 0.00044 0.00096 -0.00232 -0.00303 -0.00109 -0.00151 0.00043 -0.00061 -0.00079 -0.00032 -0.00051 0.00141 0.00152 0.00101 0.00093 0.00105 0.00054 0.00670 0.00397 -0.00339 -0.00282 -0.00336 -0.00279 0.00134 0.00118 0.00104 0.00088 -0.00212 -0.00206 0.00365 0.00392 -0.00420 -0.00449 -0.00467 -0.00043 -0.00010 -0.00033 -0.00000 0.00033 0.00010 0.00318 0.00332 0.00134 0.00148 -0.00044 -0.00044 -0.00063 -0.00062 0.00016 -0.00010 -0.00008 -0.00005 -0.00050 0.00409 0.00001 -0.00001 -0.00001 0.00038 -0.00011 0.00010 -0.00003 0.00027 -0.00005 -0.00002 0.00023 -0.00004 -0.00022 -0.00003 -0.00002 0.00001 0.00001 -0.00026 -0.00015 0.00004 0.00035 -0.00013 -0.00074 0.00024 -0.00003 -0.00016 -0.00002 -0.00014 -0.00011 -0.00003 0.00015 0.00013 0.00001 -0.00007 -0.00015 -0.00526 -0.00037 0.00006 -0.00013 0.00005 -0.00034 -0.00037 -0.00004 -0.00016 -0.00022 -0.00265 0.00022 -0.00002 -0.00012 -0.00043 0.00026 0.00110 0.00036 -0.00005 -0.00009 0.00011 0.00014 0.00020 -0.00038 -0.00000 -0.00000 -0.00008 0.00029 -0.00038 0.00039 -0.00006 -0.00042 0.00021 -0.00044 -0.00025 -0.00006 -0.00038 0.00155 -0.00011 0.00009 -0.00051 0.00002 0.00003 0.00044 -0.00009 0.00017 -0.00033 -0.00025 -0.00006 0.00042 0.00046 0.00038 -0.00422 -0.00409 -0.00426 -0.00058 0.00060 -0.00047 0.00071 -0.00074 0.00044 0.00096 -0.00232 -0.00303 -0.00109 -0.00151 0.00043 -0.00061 -0.00079 -0.00032 -0.00051 0.00141 0.00152 0.00101 0.00093 0.00105 0.00054 0.00670 0.00397 -0.00339 -0.00282 -0.00336 -0.00279 0.00134 0.00118 0.00104 0.00088 -0.00212 -0.00206 0.00364 0.00392 -0.00420 -0.00449 -0.00467 -0.00043 -0.00010 -0.00033 -0.00000 0.00033 0.00010 0.00318 0.00332 0.00133 0.00148 -0.00044 -0.00044 -0.00063 -0.00062 2.68833 2.67712 2.73426 2.69923 3.41241 3.51656 1.81419 1.83724 1.83283 2.89722 1.94193 1.83025 1.84939 3.49982 1.83133 1.84304 3.55675 1.81698 3.25482 1.86557 1.81858 1.84538 1.84669 3.52408 3.36258 1.86152 2.98388 1.91513 2.79764 1.97734 1.81838 3.13019 1.88554 1.89358 1.86152 1.99287 1.87365 1.87880 1.95930 2.03609 2.40283 2.59207 2.83165 2.84985 1.98865 1.97375 2.25854 1.90339 1.82873 1.81674 1.77980 2.07903 1.61144 1.81880 1.86405 2.01540 1.86538 2.10236 1.91805 2.11265 1.68171 1.85481 1.83938 1.84623 1.99220 1.87724 1.82718 1.96838 1.62509 2.13776 1.72865 2.14705 1.90722 1.86833 3.08955 2.85930 2.84144 2.98194 2.91027 3.09675 3.14784 3.01224 2.98284 3.34755 3.10888 3.24117 3.04453 2.97642 3.33901 3.27038 -0.50168 1.51176 -2.59680 -0.23751 -2.24305 1.92731 -1.11899 2.35795 3.06082 0.25457 1.00256 -1.80369 -0.54150 2.08958 -1.84359 0.42780 1.74457 -2.26723 -0.49637 1.56825 -2.41202 -0.34740 -1.82257 2.15277 0.08255 0.10321 -2.20464 2.00832 -1.33623 0.76568 0.17903 2.12462 -1.60527 0.34033 1.91052 -0.01699 -2.44061 1.91507 -0.39066 -2.57171 1.66131 -0.45476 0.42330 2.73745 -1.33437 -0.10728 1.53700 -2.32026 -2.08711 -0.44283 1.98310 2.84072 0.85082 0.63482 -1.35508 0.20047 2.21925 -1.79235 0.22643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.006569 0.001324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544761e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.5880690428 31 31 31 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) -0.0349476239 0.000000 1.422521 0.000000 1.416727 2.304301 0.000000 1.446950 2.301667 2.307151 0.000000 2.018724 2.687491 3.163052 2.626559 0.000000 2.793451 4.002885 2.855539 1.892851 3.729458 0.000000 2.807227 2.970622 3.028662 1.964030 4.470723 2.794808 0.000000 3.645480 4.967853 2.952495 3.500199 4.574985 2.066259 4.267915 0.000000 4.002619 3.814244 3.005291 4.696475 5.872358 5.279558 4.077504 5.127667 0.000000 3.897695 4.972973 3.470849 3.102215 5.173319 1.545489 3.089033 2.009657 5.161797 0.000000 3.058777 3.258044 1.858723 3.999900 4.756105 4.474623 4.030102 4.087387 1.505663 4.609236 0.000000 3.462276 3.215045 3.283662 3.185445 5.365004 4.014017 1.535044 4.997626 3.031373 3.978672 3.518231 0.000000 3.950171 4.939922 3.467530 4.945322 3.886582 4.834640 6.335442 3.788503 5.601604 5.563856 4.098191 6.746430 0.000000 2.633762 3.784663 2.570724 3.509667 2.447229 3.598585 5.109226 3.175280 5.295634 4.629081 3.847870 5.754993 1.565219 0.000000 4.289212 3.287827 4.190054 4.710625 5.966268 6.020281 3.721249 6.757919 2.797750 6.245005 3.674948 2.517236 7.279357 6.513221 0.000000 2.755195 1.806034 2.793672 3.357333 4.445575 4.767254 2.896099 5.525639 2.555639 5.244216 2.759269 2.214223 5.888484 5.010597 1.551199 0.000000 4.532022 5.296238 3.354449 4.488460 6.262571 3.690342 3.981530 2.879158 3.469984 2.698253 3.244996 3.824637 5.438484 5.094082 5.508901 4.848506 0.000000 4.300355 4.877724 2.921323 4.742501 6.038415 4.410192 4.440537 3.462388 2.406199 3.871485 2.060372 3.981909 4.765280 4.692494 4.951935 4.300396 1.560743 0.000000 3.591299 4.864697 2.763450 4.054220 4.242381 3.238100 5.118753 1.646743 4.985336 3.559219 3.643319 5.639284 2.225600 2.127707 6.861867 5.542132 3.594321 3.454565 0.000000 4.041102 5.135037 2.845347 4.298443 5.316918 3.330452 4.675412 1.641969 4.147971 2.922543 3.167410 4.899831 3.673543 3.571990 6.323988 5.268247 1.983539 2.087475 1.715551 0.000000 5.501015 6.140820 4.830939 4.787787 7.193763 3.870240 3.634960 4.090179 5.035504 2.504127 5.186632 3.745212 7.434010 6.693313 6.061708 5.650177 2.521920 3.947644 5.430392 4.106738 0.000000 4.113790 4.609568 3.572592 3.465494 5.917418 3.078613 2.148012 3.723665 3.926668 2.237097 4.056098 2.255271 6.600672 5.707066 4.647350 4.120547 2.388287 3.405175 4.862850 3.774943 1.576098 0.000000 1.428398 2.393489 2.296498 2.387421 0.960021 3.329644 4.133969 3.877375 5.078547 4.639006 3.874964 4.889850 3.167826 1.722493 5.530419 3.980311 5.437432 5.125154 3.423630 4.442037 6.596463 5.341190 0.000000 3.579892 4.821602 3.320433 2.830677 4.533730 0.972233 3.424804 1.532944 5.520942 0.978669 4.725475 4.485199 4.962406 3.950999 6.594058 5.416421 3.298142 4.236162 3.047167 2.908259 3.481880 3.075742 4.050398 0.000000 3.948541 4.037730 2.734254 4.754316 5.712100 5.110427 4.447080 4.612593 0.968471 4.985637 0.969121 3.654967 4.858788 4.750945 3.681698 3.155020 3.132311 1.779481 4.272189 3.461272 5.111598 4.129163 4.836733 5.255043 0.000000 3.539261 3.584386 3.451887 2.877901 5.342691 3.425111 0.969899 4.620508 3.768915 3.299846 4.041820 0.975305 6.846860 5.756735 3.467045 3.003253 3.689845 4.204087 5.515705 4.777375 3.133036 1.656514 4.920300 3.861080 4.247461 0.000000 3.447586 4.625609 3.045370 4.238015 3.419760 3.952220 5.698118 2.980508 5.532679 4.740913 4.046924 6.274693 0.961530 0.987233 7.105942 5.662422 4.972749 4.554671 1.578817 3.202310 6.767079 5.962863 2.698977 4.072556 4.850309 6.256820 0.000000 3.527602 2.752266 3.286273 3.962457 5.343907 5.149431 3.042286 5.801712 2.125204 5.351951 2.850625 1.882027 6.472217 5.697837 0.962359 0.976526 4.616830 4.088209 5.928520 5.372713 5.315058 3.868815 4.820054 5.687011 2.942006 2.828131 6.251578 0.000000 4.561561 5.355972 3.234395 4.794392 6.195128 4.068811 4.573284 2.863949 3.331354 3.311718 2.866320 4.368959 4.809552 4.719208 5.711563 4.976218 0.977224 0.985053 3.125817 1.480837 3.493628 3.262012 5.301361 3.694642 2.744404 4.375383 4.472388 4.811802 0.000000 3.982750 5.250471 3.041842 4.171541 4.899832 3.008144 4.928601 1.027685 4.960520 2.899244 3.813892 5.431103 3.221976 3.042041 6.926218 5.717002 2.873500 3.094736 1.013510 1.046235 4.624409 4.288321 4.096955 2.552464 4.285408 5.207233 2.584025 5.968094 2.515517 0.000000 4.589932 5.291874 3.877085 3.978355 6.301337 3.109848 3.013921 3.300633 4.343435 1.851883 4.327224 3.203880 6.511907 5.754112 5.495203 4.909021 1.865004 3.229065 4.566921 3.312132 0.962258 0.997792 5.668711 2.793012 4.355844 2.644286 5.853297 4.672436 2.814990 3.829857 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.05,1.6892,-.4366;-1.264,2.3561,-.1124;.1516,.6432,.4974;-.246,1.0778,-1.7333;1.0952,3.2321,-1.0557;.9451,-.3573,-2.0568;-1.8131,-.105,-1.6828;2.1753,-1.1923,-.6219;-1.9178,-.4578,2.3781;.7184,-1.8691,-1.8294;-.5449,.1111,2.1365;-2.7668,-.4549,-.532;3.2576,1.5818,1.7202;2.4445,1.8016,.401;-3.9742,.9832,1.1444;-2.5383,1.3691,.7022;.087,-2.7069,.6566;-.0147,-1.8731,1.972;2.7487,-.2915,.6317;1.761,-1.6696,.8935;-1.0045,-3.6389,-1.4171;-1.3901,-2.1376,-1.1317;1.1056,2.5282,-.4031;1.4206,-1.1993,-1.9562;-.9988,-.5625,2.6651;-2.3731,-.8215,-1.3455;3.1208,1.2291,.8362;-3.0993,.6188,.9775;.6041,-2.4193,1.4343;2.5364,-1.2384,.3391;-.6655,-2.8182,-1.0462; 0.4940663 0.4691120 0.3800529 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= 394 RedAO= T EigKep= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99426915858 -1012.99426916 1 1.009878808329e+03 -4.643202000015e+03 1.499775801109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.45% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.79D+00 1.96D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.38D-02 1.59D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 6.89D-05 9.57D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.14D-07 2.34D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 9.93D-11 1.19D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 7.44D-14 2.38D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 6.73D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.756 1.473 94.649 0.038 0.609 88.501 110.847 1.299 111.848 -0.124 -0.633 107.898 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18912.800S Wed Mar 13 19:21:37 2024 -24.65515 -24.65261 -24.65080 -19.18313 -19.15951 -19.15226 -19.14876 -19.14447 -19.13563 -19.13386 -19.12820 -19.12693 -6.86309 -1.20814 -1.16514 -1.16216 -1.08964 -1.04993 -1.04494 -1.03881 -1.03307 -1.02654 -1.01975 -1.01537 -1.01221 -0.59740 -0.59206 -0.57787 -0.57363 -0.56791 -0.56629 -0.55519 -0.54913 -0.54595 -0.53578 -0.53008 -0.51036 -0.50354 -0.45814 -0.44914 -0.44447 -0.43850 -0.42947 -0.42806 -0.41628 -0.41448 -0.40777 -0.40013 -0.39675 -0.39213 -0.38795 -0.37934 -0.36671 -0.35193 -0.34913 -0.34589 -0.34210 -0.33696 -0.33338 -0.32810 -0.32058 -0.01924 -0.00212 0.00916 0.01631 0.04234 0.05659 0.06287 0.07139 0.07825 0.09562 0.10305 0.10859 0.11440 0.11842 0.12609 0.13355 0.13644 0.14324 0.14820 0.15430 0.15906 0.16090 0.17178 0.17442 0.17897 0.18189 0.19014 0.20053 0.20341 0.20642 0.20966 0.21231 0.21723 0.21939 0.22616 0.22845 0.23281 0.23403 0.24469 0.24718 0.24820 0.25985 0.26388 0.26410 0.27036 0.27611 0.27996 0.28214 0.28913 0.28968 0.30122 0.31385 0.31964 0.32688 0.33125 0.33373 0.33878 0.34659 0.36115 0.38026 0.39374 0.40486 0.41305 0.41634 0.42474 0.43841 0.44726 0.46351 0.47143 0.48411 0.48678 0.49358 0.50274 0.50697 0.51864 0.52489 0.53119 0.53958 0.54828 0.55871 0.56556 0.57424 0.57963 0.58925 0.59672 0.60851 0.61598 0.62718 0.63128 0.63751 0.64794 0.65285 0.65845 0.67473 0.69243 0.76577 0.91536 0.92775 0.94880 0.95365 0.96112 0.97147 0.97263 0.97744 0.98368 0.99324 0.99606 1.01027 1.01877 1.02881 1.03793 1.04523 1.05504 1.05792 1.06090 1.06697 1.07076 1.07949 1.08785 1.09337 1.10266 1.11247 1.11806 1.13844 1.17785 1.20794 1.22455 1.23677 1.25756 1.27540 1.28420 1.29055 1.29497 1.31036 1.31431 1.32555 1.32776 1.33525 1.35137 1.37072 1.37537 1.38072 1.39787 1.40393 1.40609 1.42543 1.42847 1.44233 1.45747 1.45980 1.47480 1.48026 1.49296 1.50052 1.51070 1.52333 1.53954 1.54511 1.55454 1.55729 1.57563 1.58611 1.60969 1.62257 1.63792 1.64764 1.65822 1.67994 1.69309 1.70039 1.71724 1.73625 1.74210 1.75614 1.77810 1.79299 1.79809 1.80786 1.81656 1.83104 1.87982 1.97219 2.01273 2.01676 2.02243 2.03478 2.06253 2.10015 2.11554 2.14934 2.18555 2.20170 2.21888 2.23246 2.25036 2.26268 2.27061 2.28100 2.30005 2.33264 2.35041 2.36583 2.38805 2.40490 2.42137 2.42700 2.48743 2.50899 2.51834 2.56024 2.62501 2.63327 2.64844 2.67513 2.68524 2.69869 2.71783 2.73432 2.73752 2.75091 2.80183 2.82326 2.85176 2.89176 3.05073 3.05732 3.07024 3.09960 3.11747 3.12299 3.12846 3.12851 3.13353 3.14233 3.15584 3.16471 3.17793 3.17950 3.19108 3.19468 3.22894 3.27954 3.29017 3.29151 3.29963 3.31585 3.33153 3.34276 3.35418 3.36451 3.52228 3.55746 3.65891 3.67178 3.69245 3.69889 3.70479 3.72993 3.75189 3.78197 3.79889 3.80715 3.82307 3.83675 3.84196 3.84585 3.86022 3.86853 3.87753 3.89263 3.89557 3.90643 3.91151 3.91971 3.93599 3.93950 3.94631 3.96087 4.09137 4.20207 4.23158 4.35324 4.64021 4.69985 4.95789 4.98758 4.99246 4.99734 5.00617 5.01661 5.03189 5.05213 5.15151 5.30110 5.34858 5.35759 5.38647 5.41306 5.42143 5.44031 5.47592 5.56844 5.61755 5.63086 5.64098 5.64851 5.65546 5.66956 5.69785 5.71727 5.75959 6.33547 6.39959 6.41747 6.48535 6.51172 6.56562 6.58098 6.64846 6.68436 14.55526 49.86019 49.87733 49.88972 49.89842 49.90192 49.91704 49.93551 49.94462 49.95438 66.83843 66.86031 66.86356 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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.905014 -0.409982 -0.411927 -0.419564 0.280740 0.289888 0.283453 0.444355 0.324824 0.343028 0.260371 0.369158 0.281322 0.411181 0.300767 0.308146 0.359196 0.402652 0.525850 0.476413 0.313455 0.416605 -0.731204 -0.591740 -0.577819 -0.628975 -0.684362 -0.678153 -0.681456 -0.708569 -0.772666 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.905014 -0.409982 -0.411927 -0.419564 -0.450465 0.041176 0.007376 0.023636 0.008141 -0.069240 0.080392 0.738049 -0.042606 -0.00000 -7.56803488e-01 3.10329151e-01 3.35450225e-02 9.57564499e+01 1.47258060e+00 9.46493167e+01 3.80653022e-02 6.09141695e-01 8.85005211e+01 -2.8983 -0.0011 -0.0010 -0.0009 4.7452 6.1219 38.4062 52.1123 61.2261 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3763 52.1077 61.2248 69.2534 70.3273 78.9850 84.1979 86.1051 112.9673 123.2424 133.0702 143.2212 155.6462 170.2068 177.0265 184.5525 193.2074 215.3869 224.6508 233.8099 234.3996 256.5908 276.1954 304.3263 317.6666 330.2619 336.6492 354.3748 363.2736 374.8682 390.7100 409.6819 446.7717 477.8350 490.9519 498.2037 507.9387 511.2370 525.8287 545.2987 584.3445 598.9121 676.8093 686.2163 720.5532 724.7930 737.7238 740.5557 797.8552 842.5488 865.2614 923.7329 956.8228 978.2802 1002.2437 1032.0726 1048.9134 1127.6711 1152.3419 1349.7649 1640.2130 1650.5071 1658.9047 1690.1127 1703.6539 1713.6928 1733.7177 1755.5302 1861.2011 2372.0502 2696.4584 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EmpiricalDispersion=gd3bj 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9337,-1.4009,-.2467;.6188,-2.5155,.579;-.2483,-.6487,-.4567;1.8456,-.5693,.5087;2.3015,-2.2069,-1.4936;1.8766,1.2243,-.0953;1.0324,-.0795,2.2281;.5393,2.0149,-1.4577;-2.7999,-.9094,1.1097;1.0739,2.4344,.4336;-2.0778,-.8665,-.2109;-.3439,-.4181,2.8174;-.3454,-.7231,-3.9221;.7545,-.8473,-2.8154;-1.6041,-2.5895,3.0004;-.7529,-2.3059,1.735;-1.62,2.2819,.4279;-2.5327,1.141,-.121;-.1471,1.0698,-2.6185;-1.0972,1.8816,-1.4431;-.3135,3.2954,2.3321;-.1119,1.738,2.1981;1.4571,-1.7516,-1.5287;1.5833,2.1184,-.3399;-2.8992,-.5689,.2085;.3461,.2712,2.8168;.2987,-.2147,-3.4209;-1.3956,-1.9083,2.3534;-2.1092,1.9953,-.368;-.2706,1.9216,-2.0833;-.2792,2.58,1.6895; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF112 gas 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 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.5880690428 31 31 31 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) -0.0349476239 0.000000 1.422521 0.000000 1.416727 2.304301 0.000000 1.446950 2.301667 2.307151 0.000000 2.018724 2.687491 3.163052 2.626559 0.000000 2.793451 4.002885 2.855539 1.892851 3.729458 0.000000 2.807227 2.970622 3.028662 1.964030 4.470723 2.794808 0.000000 3.645480 4.967853 2.952495 3.500199 4.574985 2.066259 4.267915 0.000000 4.002619 3.814244 3.005291 4.696475 5.872358 5.279558 4.077504 5.127667 0.000000 3.897695 4.972973 3.470849 3.102215 5.173319 1.545489 3.089033 2.009657 5.161797 0.000000 3.058777 3.258044 1.858723 3.999900 4.756105 4.474623 4.030102 4.087387 1.505663 4.609236 0.000000 3.462276 3.215045 3.283662 3.185445 5.365004 4.014017 1.535044 4.997626 3.031373 3.978672 3.518231 0.000000 3.950171 4.939922 3.467530 4.945322 3.886582 4.834640 6.335442 3.788503 5.601604 5.563856 4.098191 6.746430 0.000000 2.633762 3.784663 2.570724 3.509667 2.447229 3.598585 5.109226 3.175280 5.295634 4.629081 3.847870 5.754993 1.565219 0.000000 4.289212 3.287827 4.190054 4.710625 5.966268 6.020281 3.721249 6.757919 2.797750 6.245005 3.674948 2.517236 7.279357 6.513221 0.000000 2.755195 1.806034 2.793672 3.357333 4.445575 4.767254 2.896099 5.525639 2.555639 5.244216 2.759269 2.214223 5.888484 5.010597 1.551199 0.000000 4.532022 5.296238 3.354449 4.488460 6.262571 3.690342 3.981530 2.879158 3.469984 2.698253 3.244996 3.824637 5.438484 5.094082 5.508901 4.848506 0.000000 4.300355 4.877724 2.921323 4.742501 6.038415 4.410192 4.440537 3.462388 2.406199 3.871485 2.060372 3.981909 4.765280 4.692494 4.951935 4.300396 1.560743 0.000000 3.591299 4.864697 2.763450 4.054220 4.242381 3.238100 5.118753 1.646743 4.985336 3.559219 3.643319 5.639284 2.225600 2.127707 6.861867 5.542132 3.594321 3.454565 0.000000 4.041102 5.135037 2.845347 4.298443 5.316918 3.330452 4.675412 1.641969 4.147971 2.922543 3.167410 4.899831 3.673543 3.571990 6.323988 5.268247 1.983539 2.087475 1.715551 0.000000 5.501015 6.140820 4.830939 4.787787 7.193763 3.870240 3.634960 4.090179 5.035504 2.504127 5.186632 3.745212 7.434010 6.693313 6.061708 5.650177 2.521920 3.947644 5.430392 4.106738 0.000000 4.113790 4.609568 3.572592 3.465494 5.917418 3.078613 2.148012 3.723665 3.926668 2.237097 4.056098 2.255271 6.600672 5.707066 4.647350 4.120547 2.388287 3.405175 4.862850 3.774943 1.576098 0.000000 1.428398 2.393489 2.296498 2.387421 0.960021 3.329644 4.133969 3.877375 5.078547 4.639006 3.874964 4.889850 3.167826 1.722493 5.530419 3.980311 5.437432 5.125154 3.423630 4.442037 6.596463 5.341190 0.000000 3.579892 4.821602 3.320433 2.830677 4.533730 0.972233 3.424804 1.532944 5.520942 0.978669 4.725475 4.485199 4.962406 3.950999 6.594058 5.416421 3.298142 4.236162 3.047167 2.908259 3.481880 3.075742 4.050398 0.000000 3.948541 4.037730 2.734254 4.754316 5.712100 5.110427 4.447080 4.612593 0.968471 4.985637 0.969121 3.654967 4.858788 4.750945 3.681698 3.155020 3.132311 1.779481 4.272189 3.461272 5.111598 4.129163 4.836733 5.255043 0.000000 3.539261 3.584386 3.451887 2.877901 5.342691 3.425111 0.969899 4.620508 3.768915 3.299846 4.041820 0.975305 6.846860 5.756735 3.467045 3.003253 3.689845 4.204087 5.515705 4.777375 3.133036 1.656514 4.920300 3.861080 4.247461 0.000000 3.447586 4.625609 3.045370 4.238015 3.419760 3.952220 5.698118 2.980508 5.532679 4.740913 4.046924 6.274693 0.961530 0.987233 7.105942 5.662422 4.972749 4.554671 1.578817 3.202310 6.767079 5.962863 2.698977 4.072556 4.850309 6.256820 0.000000 3.527602 2.752266 3.286273 3.962457 5.343907 5.149431 3.042286 5.801712 2.125204 5.351951 2.850625 1.882027 6.472217 5.697837 0.962359 0.976526 4.616830 4.088209 5.928520 5.372713 5.315058 3.868815 4.820054 5.687011 2.942006 2.828131 6.251578 0.000000 4.561561 5.355972 3.234395 4.794392 6.195128 4.068811 4.573284 2.863949 3.331354 3.311718 2.866320 4.368959 4.809552 4.719208 5.711563 4.976218 0.977224 0.985053 3.125817 1.480837 3.493628 3.262012 5.301361 3.694642 2.744404 4.375383 4.472388 4.811802 0.000000 3.982750 5.250471 3.041842 4.171541 4.899832 3.008144 4.928601 1.027685 4.960520 2.899244 3.813892 5.431103 3.221976 3.042041 6.926218 5.717002 2.873500 3.094736 1.013510 1.046235 4.624409 4.288321 4.096955 2.552464 4.285408 5.207233 2.584025 5.968094 2.515517 0.000000 4.589932 5.291874 3.877085 3.978355 6.301337 3.109848 3.013921 3.300633 4.343435 1.851883 4.327224 3.203880 6.511907 5.754112 5.495203 4.909021 1.865004 3.229065 4.566921 3.312132 0.962258 0.997792 5.668711 2.793012 4.355844 2.644286 5.853297 4.672436 2.814990 3.829857 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.05,1.6892,-.4366;-1.264,2.3561,-.1124;.1516,.6432,.4974;-.246,1.0778,-1.7333;1.0952,3.2321,-1.0557;.9451,-.3573,-2.0568;-1.8131,-.105,-1.6828;2.1753,-1.1923,-.6219;-1.9178,-.4578,2.3781;.7184,-1.8691,-1.8294;-.5449,.1111,2.1365;-2.7668,-.4549,-.532;3.2576,1.5818,1.7202;2.4445,1.8016,.401;-3.9742,.9832,1.1444;-2.5383,1.3691,.7022;.087,-2.7069,.6566;-.0147,-1.8731,1.972;2.7487,-.2915,.6317;1.761,-1.6696,.8935;-1.0045,-3.6389,-1.4171;-1.3901,-2.1376,-1.1317;1.1056,2.5282,-.4031;1.4206,-1.1993,-1.9562;-.9988,-.5625,2.6651;-2.3731,-.8215,-1.3455;3.1208,1.2291,.8362;-3.0993,.6188,.9775;.6041,-2.4193,1.4343;2.5364,-1.2384,.3391;-.6655,-2.8182,-1.0462; 0.4940663 0.4691120 0.3800529 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= 394 RedAO= T EigKep= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99426915857 -1012.99426916 1 1.009878807875e+03 -4.643201999964e+03 1.499775801512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT160.300S Wed Mar 13 19:21:57 2024 -24.65515 -24.65261 -24.65080 -19.18313 -19.15951 -19.15226 -19.14876 -19.14447 -19.13563 -19.13386 -19.12820 -19.12693 -6.86309 -1.20814 -1.16514 -1.16216 -1.08964 -1.04993 -1.04494 -1.03881 -1.03307 -1.02654 -1.01975 -1.01537 -1.01221 -0.59740 -0.59206 -0.57787 -0.57363 -0.56791 -0.56629 -0.55519 -0.54913 -0.54595 -0.53578 -0.53008 -0.51036 -0.50354 -0.45814 -0.44914 -0.44447 -0.43850 -0.42947 -0.42806 -0.41628 -0.41448 -0.40777 -0.40013 -0.39675 -0.39213 -0.38795 -0.37934 -0.36671 -0.35193 -0.34913 -0.34589 -0.34210 -0.33696 -0.33338 -0.32810 -0.32058 -0.01924 -0.00212 0.00916 0.01631 0.04234 0.05659 0.06287 0.07139 0.07825 0.09562 0.10305 0.10859 0.11440 0.11842 0.12609 0.13355 0.13644 0.14324 0.14820 0.15430 0.15906 0.16090 0.17178 0.17442 0.17897 0.18189 0.19014 0.20053 0.20341 0.20642 0.20966 0.21231 0.21723 0.21939 0.22616 0.22845 0.23281 0.23403 0.24469 0.24718 0.24820 0.25985 0.26388 0.26410 0.27036 0.27611 0.27996 0.28214 0.28913 0.28968 0.30122 0.31385 0.31964 0.32688 0.33125 0.33373 0.33878 0.34659 0.36115 0.38026 0.39374 0.40486 0.41305 0.41634 0.42474 0.43841 0.44726 0.46351 0.47143 0.48411 0.48678 0.49358 0.50274 0.50697 0.51864 0.52489 0.53119 0.53958 0.54828 0.55871 0.56556 0.57424 0.57963 0.58925 0.59672 0.60851 0.61598 0.62718 0.63128 0.63751 0.64794 0.65285 0.65845 0.67473 0.69243 0.76577 0.91536 0.92775 0.94880 0.95365 0.96112 0.97147 0.97263 0.97744 0.98368 0.99324 0.99606 1.01027 1.01877 1.02881 1.03793 1.04523 1.05504 1.05792 1.06090 1.06697 1.07076 1.07949 1.08785 1.09337 1.10266 1.11247 1.11806 1.13844 1.17785 1.20794 1.22455 1.23677 1.25756 1.27540 1.28420 1.29055 1.29497 1.31036 1.31431 1.32555 1.32776 1.33525 1.35137 1.37072 1.37537 1.38072 1.39787 1.40393 1.40609 1.42543 1.42847 1.44233 1.45747 1.45980 1.47480 1.48026 1.49296 1.50052 1.51070 1.52333 1.53954 1.54511 1.55454 1.55729 1.57563 1.58611 1.60969 1.62257 1.63792 1.64764 1.65822 1.67994 1.69309 1.70039 1.71724 1.73625 1.74210 1.75614 1.77810 1.79299 1.79809 1.80786 1.81656 1.83104 1.87982 1.97219 2.01273 2.01676 2.02243 2.03478 2.06253 2.10015 2.11554 2.14934 2.18555 2.20170 2.21888 2.23246 2.25036 2.26268 2.27061 2.28100 2.30005 2.33264 2.35041 2.36583 2.38805 2.40490 2.42137 2.42700 2.48743 2.50899 2.51834 2.56024 2.62501 2.63327 2.64844 2.67513 2.68524 2.69869 2.71783 2.73432 2.73752 2.75091 2.80183 2.82326 2.85176 2.89176 3.05073 3.05732 3.07024 3.09960 3.11747 3.12299 3.12846 3.12851 3.13353 3.14233 3.15584 3.16471 3.17793 3.17950 3.19108 3.19468 3.22894 3.27954 3.29017 3.29151 3.29963 3.31585 3.33153 3.34276 3.35418 3.36451 3.52228 3.55746 3.65891 3.67178 3.69245 3.69889 3.70479 3.72993 3.75189 3.78197 3.79889 3.80715 3.82307 3.83675 3.84196 3.84585 3.86022 3.86853 3.87753 3.89263 3.89557 3.90643 3.91151 3.91971 3.93599 3.93950 3.94631 3.96087 4.09137 4.20207 4.23158 4.35324 4.64021 4.69985 4.95789 4.98758 4.99246 4.99734 5.00617 5.01661 5.03189 5.05213 5.15151 5.30110 5.34858 5.35759 5.38647 5.41306 5.42143 5.44031 5.47592 5.56844 5.61755 5.63086 5.64098 5.64851 5.65546 5.66956 5.69785 5.71727 5.75959 6.33547 6.39959 6.41747 6.48535 6.51172 6.56562 6.58098 6.64846 6.68436 14.55526 49.86019 49.87733 49.88972 49.89842 49.90192 49.91704 49.93551 49.94462 49.95438 66.83843 66.86031 66.86356 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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.905013 -0.409982 -0.411927 -0.419564 0.280740 0.289888 0.283453 0.444355 0.324824 0.343028 0.260371 0.369158 0.281322 0.411181 0.300767 0.308146 0.359196 0.402652 0.525850 0.476414 0.313455 0.416605 -0.731204 -0.591740 -0.577818 -0.628975 -0.684362 -0.678154 -0.681456 -0.708570 -0.772666 0.00000 -1.9236 0.7888 0.0853 2.0808 -74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219 4.2245 4.9051 -9.1296 6.2730 0.9451 7.0219 -70.5030 -9.1568 -12.9758 -10.9771 31.1418 45.2516 10.3921 21.1137 -32.3492 -2.9881 -1452.7562 -1240.4451 -1030.0530 -64.5040 -53.2041 120.1731 69.5139 57.9251 33.4893 -475.7990 -385.9932 -363.8001 35.8266 2.3172 38.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9942692 RMSD=1.586e-09 Dipole=-0.081688,-0.5545773,0.596617 Quadrupole=-7.9281736,2.2671039,5.6610697,0.5258117,-3.5824211,4.5810114 PG=C01 [X(B1F3H18O9)] 0 0.9337121237 -1.4008508588 -0.2467344005 0 0.6187876319 -2.5155213784 0.5790371885 0 -0.2483499568 -0.6486887625 -0.4567282555 0 1.8455833642 -0.569319866 0.5087203316 0 2.3015080005 -2.2069000049 -1.4935972829 0 1.8765988051 1.2242973122 -0.0953157702 0 1.0324477624 -0.0795413675 2.2281221773 0 0.5393261913 2.0149374418 -1.4576728209 0 -2.7998543462 -0.9093600645 1.1096857102 0 1.073907891 2.434446379 0.4336111486 0 -2.0778176454 -0.8665130622 -0.2108625013 0 -0.343947763 -0.4180827477 2.8174303839 0 -0.3453947883 -0.7230570201 -3.9221023957 0 0.7544886587 -0.8473347866 -2.8154305882 0 -1.6041192359 -2.589479358 3.0004053747 0 -0.7529181843 -2.3059027072 1.7349962816 0 -1.6200221327 2.2818775244 0.4279326458 0 -2.5327319024 1.1409983134 -0.1209517614 0 -0.1470610547 1.0698363368 -2.6184560948 0 -1.0971585835 1.8816367677 -1.4431225628 0 -0.3135482638 3.2954274699 2.3321183719 0 -0.1118675955 1.7380389214 2.1981378016 0 1.4570516387 -1.7515959441 -1.5286913222 0 1.5833146893 2.118375302 -0.3399497949 0 -2.8992448012 -0.5688785555 0.2085028478 0 0.3460535541 0.2712050507 2.8168020465 0 0.2987436101 -0.2146601195 -3.4209459094 0 -1.3956278566 -1.9082725441 2.353394806 0 -2.1091708099 1.9953217737 -0.3680480377 0 -0.2706175867 1.9216308129 -2.0833088929 0 -0.279222414 2.5799987418 1.6895262756 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9337,-1.4009,-.2467;.6188,-2.5155,.579;-.2483,-.6487,-.4567;1.8456,-.5693,.5087;2.3015,-2.2069,-1.4936;1.8766,1.2243,-.0953;1.0324,-.0795,2.2281;.5393,2.0149,-1.4577;-2.7999,-.9094,1.1097;1.0739,2.4344,.4336;-2.0778,-.8665,-.2109;-.3439,-.4181,2.8174;-.3454,-.7231,-3.9221;.7545,-.8473,-2.8154;-1.6041,-2.5895,3.0004;-.7529,-2.3059,1.735;-1.62,2.2819,.4279;-2.5327,1.141,-.121;-.1471,1.0698,-2.6185;-1.0972,1.8816,-1.4431;-.3135,3.2954,2.3321;-.1119,1.738,2.1981;1.4571,-1.7516,-1.5287;1.5833,2.1184,-.3399;-2.8992,-.5689,.2085;.3461,.2712,2.8168;.2987,-.2147,-3.4209;-1.3956,-1.9083,2.3534;-2.1092,1.9953,-.368;-.2706,1.9216,-2.0833;-.2792,2.58,1.6895; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF112 gas 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 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.5880690428 31 31 31 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) -0.0349476239 0.000000 1.422521 0.000000 1.416727 2.304301 0.000000 1.446950 2.301667 2.307151 0.000000 2.018724 2.687491 3.163052 2.626559 0.000000 2.793451 4.002885 2.855539 1.892851 3.729458 0.000000 2.807227 2.970622 3.028662 1.964030 4.470723 2.794808 0.000000 3.645480 4.967853 2.952495 3.500199 4.574985 2.066259 4.267915 0.000000 4.002619 3.814244 3.005291 4.696475 5.872358 5.279558 4.077504 5.127667 0.000000 3.897695 4.972973 3.470849 3.102215 5.173319 1.545489 3.089033 2.009657 5.161797 0.000000 3.058777 3.258044 1.858723 3.999900 4.756105 4.474623 4.030102 4.087387 1.505663 4.609236 0.000000 3.462276 3.215045 3.283662 3.185445 5.365004 4.014017 1.535044 4.997626 3.031373 3.978672 3.518231 0.000000 3.950171 4.939922 3.467530 4.945322 3.886582 4.834640 6.335442 3.788503 5.601604 5.563856 4.098191 6.746430 0.000000 2.633762 3.784663 2.570724 3.509667 2.447229 3.598585 5.109226 3.175280 5.295634 4.629081 3.847870 5.754993 1.565219 0.000000 4.289212 3.287827 4.190054 4.710625 5.966268 6.020281 3.721249 6.757919 2.797750 6.245005 3.674948 2.517236 7.279357 6.513221 0.000000 2.755195 1.806034 2.793672 3.357333 4.445575 4.767254 2.896099 5.525639 2.555639 5.244216 2.759269 2.214223 5.888484 5.010597 1.551199 0.000000 4.532022 5.296238 3.354449 4.488460 6.262571 3.690342 3.981530 2.879158 3.469984 2.698253 3.244996 3.824637 5.438484 5.094082 5.508901 4.848506 0.000000 4.300355 4.877724 2.921323 4.742501 6.038415 4.410192 4.440537 3.462388 2.406199 3.871485 2.060372 3.981909 4.765280 4.692494 4.951935 4.300396 1.560743 0.000000 3.591299 4.864697 2.763450 4.054220 4.242381 3.238100 5.118753 1.646743 4.985336 3.559219 3.643319 5.639284 2.225600 2.127707 6.861867 5.542132 3.594321 3.454565 0.000000 4.041102 5.135037 2.845347 4.298443 5.316918 3.330452 4.675412 1.641969 4.147971 2.922543 3.167410 4.899831 3.673543 3.571990 6.323988 5.268247 1.983539 2.087475 1.715551 0.000000 5.501015 6.140820 4.830939 4.787787 7.193763 3.870240 3.634960 4.090179 5.035504 2.504127 5.186632 3.745212 7.434010 6.693313 6.061708 5.650177 2.521920 3.947644 5.430392 4.106738 0.000000 4.113790 4.609568 3.572592 3.465494 5.917418 3.078613 2.148012 3.723665 3.926668 2.237097 4.056098 2.255271 6.600672 5.707066 4.647350 4.120547 2.388287 3.405175 4.862850 3.774943 1.576098 0.000000 1.428398 2.393489 2.296498 2.387421 0.960021 3.329644 4.133969 3.877375 5.078547 4.639006 3.874964 4.889850 3.167826 1.722493 5.530419 3.980311 5.437432 5.125154 3.423630 4.442037 6.596463 5.341190 0.000000 3.579892 4.821602 3.320433 2.830677 4.533730 0.972233 3.424804 1.532944 5.520942 0.978669 4.725475 4.485199 4.962406 3.950999 6.594058 5.416421 3.298142 4.236162 3.047167 2.908259 3.481880 3.075742 4.050398 0.000000 3.948541 4.037730 2.734254 4.754316 5.712100 5.110427 4.447080 4.612593 0.968471 4.985637 0.969121 3.654967 4.858788 4.750945 3.681698 3.155020 3.132311 1.779481 4.272189 3.461272 5.111598 4.129163 4.836733 5.255043 0.000000 3.539261 3.584386 3.451887 2.877901 5.342691 3.425111 0.969899 4.620508 3.768915 3.299846 4.041820 0.975305 6.846860 5.756735 3.467045 3.003253 3.689845 4.204087 5.515705 4.777375 3.133036 1.656514 4.920300 3.861080 4.247461 0.000000 3.447586 4.625609 3.045370 4.238015 3.419760 3.952220 5.698118 2.980508 5.532679 4.740913 4.046924 6.274693 0.961530 0.987233 7.105942 5.662422 4.972749 4.554671 1.578817 3.202310 6.767079 5.962863 2.698977 4.072556 4.850309 6.256820 0.000000 3.527602 2.752266 3.286273 3.962457 5.343907 5.149431 3.042286 5.801712 2.125204 5.351951 2.850625 1.882027 6.472217 5.697837 0.962359 0.976526 4.616830 4.088209 5.928520 5.372713 5.315058 3.868815 4.820054 5.687011 2.942006 2.828131 6.251578 0.000000 4.561561 5.355972 3.234395 4.794392 6.195128 4.068811 4.573284 2.863949 3.331354 3.311718 2.866320 4.368959 4.809552 4.719208 5.711563 4.976218 0.977224 0.985053 3.125817 1.480837 3.493628 3.262012 5.301361 3.694642 2.744404 4.375383 4.472388 4.811802 0.000000 3.982750 5.250471 3.041842 4.171541 4.899832 3.008144 4.928601 1.027685 4.960520 2.899244 3.813892 5.431103 3.221976 3.042041 6.926218 5.717002 2.873500 3.094736 1.013510 1.046235 4.624409 4.288321 4.096955 2.552464 4.285408 5.207233 2.584025 5.968094 2.515517 0.000000 4.589932 5.291874 3.877085 3.978355 6.301337 3.109848 3.013921 3.300633 4.343435 1.851883 4.327224 3.203880 6.511907 5.754112 5.495203 4.909021 1.865004 3.229065 4.566921 3.312132 0.962258 0.997792 5.668711 2.793012 4.355844 2.644286 5.853297 4.672436 2.814990 3.829857 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.05,1.6892,-.4366;-1.264,2.3561,-.1124;.1516,.6432,.4974;-.246,1.0778,-1.7333;1.0952,3.2321,-1.0557;.9451,-.3573,-2.0568;-1.8131,-.105,-1.6828;2.1753,-1.1923,-.6219;-1.9178,-.4578,2.3781;.7184,-1.8691,-1.8294;-.5449,.1111,2.1365;-2.7668,-.4549,-.532;3.2576,1.5818,1.7202;2.4445,1.8016,.401;-3.9742,.9832,1.1444;-2.5383,1.3691,.7022;.087,-2.7069,.6566;-.0147,-1.8731,1.972;2.7487,-.2915,.6317;1.761,-1.6696,.8935;-1.0045,-3.6389,-1.4171;-1.3901,-2.1376,-1.1317;1.1056,2.5282,-.4031;1.4206,-1.1993,-1.9562;-.9988,-.5625,2.6651;-2.3731,-.8215,-1.3455;3.1208,1.2291,.8362;-3.0993,.6188,.9775;.6041,-2.4193,1.4343;2.5364,-1.2384,.3391;-.6655,-2.8182,-1.0462; 0.4940663 0.4691120 0.3800529 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= 394 RedAO= T EigKep= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99426915857 -1012.99426916 1 1.009878807875e+03 -4.643201999964e+03 1.499775801512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 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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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.905013 -0.409982 -0.411927 -0.419564 0.280740 0.289888 0.283453 0.444355 0.324824 0.343028 0.260371 0.369158 0.281322 0.411181 0.300767 0.308146 0.359196 0.402652 0.525850 0.476414 0.313455 0.416605 -0.731204 -0.591740 -0.577818 -0.628975 -0.684362 -0.678154 -0.681456 -0.708570 -0.772666 0.00000 -1.9236 0.7888 0.0853 2.0808 -74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219 4.2245 4.9051 -9.1296 6.2730 0.9451 7.0219 -70.5030 -9.1568 -12.9758 -10.9771 31.1418 45.2516 10.3921 21.1137 -32.3492 -2.9881 -1452.7562 -1240.4451 -1030.0530 -64.5040 -53.2041 120.1731 69.5139 57.9251 33.4893 -475.7990 -385.9932 -363.8001 35.8266 2.3172 38.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9942692 RMSD=1.586e-09 Dipole=-0.081688,-0.5545773,0.596617 Quadrupole=-7.9281736,2.2671039,5.6610697,0.5258117,-3.5824211,4.5810114 PG=C01 [X(B1F3H18O9)] 0 0.9337121237 -1.4008508588 -0.2467344005 0 0.6187876319 -2.5155213784 0.5790371885 0 -0.2483499568 -0.6486887625 -0.4567282555 0 1.8455833642 -0.569319866 0.5087203316 0 2.3015080005 -2.2069000049 -1.4935972829 0 1.8765988051 1.2242973122 -0.0953157702 0 1.0324477624 -0.0795413675 2.2281221773 0 0.5393261913 2.0149374418 -1.4576728209 0 -2.7998543462 -0.9093600645 1.1096857102 0 1.073907891 2.434446379 0.4336111486 0 -2.0778176454 -0.8665130622 -0.2108625013 0 -0.343947763 -0.4180827477 2.8174303839 0 -0.3453947883 -0.7230570201 -3.9221023957 0 0.7544886587 -0.8473347866 -2.8154305882 0 -1.6041192359 -2.589479358 3.0004053747 0 -0.7529181843 -2.3059027072 1.7349962816 0 -1.6200221327 2.2818775244 0.4279326458 0 -2.5327319024 1.1409983134 -0.1209517614 0 -0.1470610547 1.0698363368 -2.6184560948 0 -1.0971585835 1.8816367677 -1.4431225628 0 -0.3135482638 3.2954274699 2.3321183719 0 -0.1118675955 1.7380389214 2.1981378016 0 1.4570516387 -1.7515959441 -1.5286913222 0 1.5833146893 2.118375302 -0.3399497949 0 -2.8992448012 -0.5688785555 0.2085028478 0 0.3460535541 0.2712050507 2.8168020465 0 0.2987436101 -0.2146601195 -3.4209459094 0 -1.3956278566 -1.9082725441 2.353394806 0 -2.1091708099 1.9953217737 -0.3680480377 0 -0.2706175867 1.9216308129 -2.0833088929 0 -0.279222414 2.5799987418 1.6895262756 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9337,-1.4009,-.2467;.6188,-2.5155,.579;-.2483,-.6487,-.4567;1.8456,-.5693,.5087;2.3015,-2.2069,-1.4936;1.8766,1.2243,-.0953;1.0324,-.0795,2.2281;.5393,2.0149,-1.4577;-2.7999,-.9094,1.1097;1.0739,2.4344,.4336;-2.0778,-.8665,-.2109;-.3439,-.4181,2.8174;-.3454,-.7231,-3.9221;.7545,-.8473,-2.8154;-1.6041,-2.5895,3.0004;-.7529,-2.3059,1.735;-1.62,2.2819,.4279;-2.5327,1.141,-.121;-.1471,1.0698,-2.6185;-1.0972,1.8816,-1.4431;-.3135,3.2954,2.3321;-.1119,1.738,2.1981;1.4571,-1.7516,-1.5287;1.5833,2.1184,-.3399;-2.8992,-.5689,.2085;.3461,.2712,2.8168;.2987,-.2147,-3.4209;-1.3956,-1.9083,2.3534;-2.1092,1.9953,-.368;-.2706,1.9216,-2.0833;-.2792,2.58,1.6895; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF112 gas 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 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.5880690428 31 31 31 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) -0.0349476239 0.000000 1.422521 0.000000 1.416727 2.304301 0.000000 1.446950 2.301667 2.307151 0.000000 2.018724 2.687491 3.163052 2.626559 0.000000 2.793451 4.002885 2.855539 1.892851 3.729458 0.000000 2.807227 2.970622 3.028662 1.964030 4.470723 2.794808 0.000000 3.645480 4.967853 2.952495 3.500199 4.574985 2.066259 4.267915 0.000000 4.002619 3.814244 3.005291 4.696475 5.872358 5.279558 4.077504 5.127667 0.000000 3.897695 4.972973 3.470849 3.102215 5.173319 1.545489 3.089033 2.009657 5.161797 0.000000 3.058777 3.258044 1.858723 3.999900 4.756105 4.474623 4.030102 4.087387 1.505663 4.609236 0.000000 3.462276 3.215045 3.283662 3.185445 5.365004 4.014017 1.535044 4.997626 3.031373 3.978672 3.518231 0.000000 3.950171 4.939922 3.467530 4.945322 3.886582 4.834640 6.335442 3.788503 5.601604 5.563856 4.098191 6.746430 0.000000 2.633762 3.784663 2.570724 3.509667 2.447229 3.598585 5.109226 3.175280 5.295634 4.629081 3.847870 5.754993 1.565219 0.000000 4.289212 3.287827 4.190054 4.710625 5.966268 6.020281 3.721249 6.757919 2.797750 6.245005 3.674948 2.517236 7.279357 6.513221 0.000000 2.755195 1.806034 2.793672 3.357333 4.445575 4.767254 2.896099 5.525639 2.555639 5.244216 2.759269 2.214223 5.888484 5.010597 1.551199 0.000000 4.532022 5.296238 3.354449 4.488460 6.262571 3.690342 3.981530 2.879158 3.469984 2.698253 3.244996 3.824637 5.438484 5.094082 5.508901 4.848506 0.000000 4.300355 4.877724 2.921323 4.742501 6.038415 4.410192 4.440537 3.462388 2.406199 3.871485 2.060372 3.981909 4.765280 4.692494 4.951935 4.300396 1.560743 0.000000 3.591299 4.864697 2.763450 4.054220 4.242381 3.238100 5.118753 1.646743 4.985336 3.559219 3.643319 5.639284 2.225600 2.127707 6.861867 5.542132 3.594321 3.454565 0.000000 4.041102 5.135037 2.845347 4.298443 5.316918 3.330452 4.675412 1.641969 4.147971 2.922543 3.167410 4.899831 3.673543 3.571990 6.323988 5.268247 1.983539 2.087475 1.715551 0.000000 5.501015 6.140820 4.830939 4.787787 7.193763 3.870240 3.634960 4.090179 5.035504 2.504127 5.186632 3.745212 7.434010 6.693313 6.061708 5.650177 2.521920 3.947644 5.430392 4.106738 0.000000 4.113790 4.609568 3.572592 3.465494 5.917418 3.078613 2.148012 3.723665 3.926668 2.237097 4.056098 2.255271 6.600672 5.707066 4.647350 4.120547 2.388287 3.405175 4.862850 3.774943 1.576098 0.000000 1.428398 2.393489 2.296498 2.387421 0.960021 3.329644 4.133969 3.877375 5.078547 4.639006 3.874964 4.889850 3.167826 1.722493 5.530419 3.980311 5.437432 5.125154 3.423630 4.442037 6.596463 5.341190 0.000000 3.579892 4.821602 3.320433 2.830677 4.533730 0.972233 3.424804 1.532944 5.520942 0.978669 4.725475 4.485199 4.962406 3.950999 6.594058 5.416421 3.298142 4.236162 3.047167 2.908259 3.481880 3.075742 4.050398 0.000000 3.948541 4.037730 2.734254 4.754316 5.712100 5.110427 4.447080 4.612593 0.968471 4.985637 0.969121 3.654967 4.858788 4.750945 3.681698 3.155020 3.132311 1.779481 4.272189 3.461272 5.111598 4.129163 4.836733 5.255043 0.000000 3.539261 3.584386 3.451887 2.877901 5.342691 3.425111 0.969899 4.620508 3.768915 3.299846 4.041820 0.975305 6.846860 5.756735 3.467045 3.003253 3.689845 4.204087 5.515705 4.777375 3.133036 1.656514 4.920300 3.861080 4.247461 0.000000 3.447586 4.625609 3.045370 4.238015 3.419760 3.952220 5.698118 2.980508 5.532679 4.740913 4.046924 6.274693 0.961530 0.987233 7.105942 5.662422 4.972749 4.554671 1.578817 3.202310 6.767079 5.962863 2.698977 4.072556 4.850309 6.256820 0.000000 3.527602 2.752266 3.286273 3.962457 5.343907 5.149431 3.042286 5.801712 2.125204 5.351951 2.850625 1.882027 6.472217 5.697837 0.962359 0.976526 4.616830 4.088209 5.928520 5.372713 5.315058 3.868815 4.820054 5.687011 2.942006 2.828131 6.251578 0.000000 4.561561 5.355972 3.234395 4.794392 6.195128 4.068811 4.573284 2.863949 3.331354 3.311718 2.866320 4.368959 4.809552 4.719208 5.711563 4.976218 0.977224 0.985053 3.125817 1.480837 3.493628 3.262012 5.301361 3.694642 2.744404 4.375383 4.472388 4.811802 0.000000 3.982750 5.250471 3.041842 4.171541 4.899832 3.008144 4.928601 1.027685 4.960520 2.899244 3.813892 5.431103 3.221976 3.042041 6.926218 5.717002 2.873500 3.094736 1.013510 1.046235 4.624409 4.288321 4.096955 2.552464 4.285408 5.207233 2.584025 5.968094 2.515517 0.000000 4.589932 5.291874 3.877085 3.978355 6.301337 3.109848 3.013921 3.300633 4.343435 1.851883 4.327224 3.203880 6.511907 5.754112 5.495203 4.909021 1.865004 3.229065 4.566921 3.312132 0.962258 0.997792 5.668711 2.793012 4.355844 2.644286 5.853297 4.672436 2.814990 3.829857 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.05,1.6892,-.4366;-1.264,2.3561,-.1124;.1516,.6432,.4974;-.246,1.0778,-1.7333;1.0952,3.2321,-1.0557;.9451,-.3573,-2.0568;-1.8131,-.105,-1.6828;2.1753,-1.1923,-.6219;-1.9178,-.4578,2.3781;.7184,-1.8691,-1.8294;-.5449,.1111,2.1365;-2.7668,-.4549,-.532;3.2576,1.5818,1.7202;2.4445,1.8016,.401;-3.9742,.9832,1.1444;-2.5383,1.3691,.7022;.087,-2.7069,.6566;-.0147,-1.8731,1.972;2.7487,-.2915,.6317;1.761,-1.6696,.8935;-1.0045,-3.6389,-1.4171;-1.3901,-2.1376,-1.1317;1.1056,2.5282,-.4031;1.4206,-1.1993,-1.9562;-.9988,-.5625,2.6651;-2.3731,-.8215,-1.3455;3.1208,1.2291,.8362;-3.0993,.6188,.9775;.6041,-2.4193,1.4343;2.5364,-1.2384,.3391;-.6655,-2.8182,-1.0462; 0.4940663 0.4691120 0.3800529 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= 669 RedAO= T EigKep= 3.51D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00153510101 -1013.04363388107 -0.042098780064 -1013.04385048227 -0.000216601199 -1013.04415425379 -0.000303771514 -1013.04416958738 -0.000015333594 -1013.04417099334 -0.000001405963 -1013.04417108922 -0.000000095879 -1013.04417110516 -0.000000015942 -1013.04417110526 -0.000000000095 -1013.04417111 9 1.009729217461e+03 -4.643487566467e+03 1.500161056482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT4911.900S Wed Mar 13 19:46:26 2024 -24.65119 -24.64741 -24.64668 -19.18233 -19.15614 -19.15027 -19.14771 -19.14359 -19.13351 -19.13346 -19.12593 -19.12476 -6.85075 -1.20183 -1.15943 -1.15705 -1.08788 -1.04591 -1.04184 -1.03638 -1.03082 -1.02417 -1.01658 -1.01125 -1.00971 -0.59556 -0.58650 -0.57607 -0.56932 -0.56486 -0.56327 -0.55260 -0.54715 -0.54257 -0.53123 -0.52703 -0.50534 -0.49843 -0.45642 -0.44705 -0.44238 -0.43658 -0.42632 -0.42570 -0.41508 -0.41302 -0.40625 -0.39825 -0.39388 -0.39021 -0.38659 -0.37616 -0.36383 -0.34991 -0.34724 -0.34562 -0.34189 -0.33683 -0.33199 -0.32593 -0.32029 -0.01898 -0.00137 0.00908 0.01630 0.04204 0.05591 0.06256 0.07066 0.07660 0.09487 0.10195 0.10747 0.11378 0.11795 0.12326 0.13206 0.13548 0.14135 0.14656 0.15132 0.15583 0.15955 0.16889 0.17063 0.17560 0.17902 0.18702 0.19792 0.19911 0.20276 0.20365 0.20797 0.21428 0.21621 0.22314 0.22585 0.22838 0.23007 0.24115 0.24353 0.24452 0.25361 0.25809 0.25971 0.26537 0.27065 0.27565 0.27778 0.28028 0.28646 0.29584 0.30486 0.30768 0.31500 0.31721 0.32449 0.33058 0.33670 0.34671 0.35992 0.37413 0.38333 0.39418 0.40153 0.40433 0.41052 0.41518 0.43390 0.43635 0.44994 0.45556 0.46174 0.46620 0.47604 0.48255 0.48829 0.49214 0.49979 0.50927 0.51553 0.51941 0.52623 0.52924 0.54040 0.54727 0.55259 0.56465 0.56667 0.57178 0.58261 0.58559 0.59643 0.59907 0.60900 0.62594 0.62852 0.63327 0.64136 0.65337 0.65474 0.66477 0.67501 0.68719 0.69219 0.69708 0.71243 0.71712 0.73000 0.73633 0.75686 0.77610 0.78797 0.79711 0.80172 0.80600 0.81581 0.82958 0.83592 0.84256 0.84690 0.86664 0.87749 0.88324 0.88531 0.89372 0.89646 0.90582 0.91408 0.91837 0.92767 0.93688 0.94320 0.95040 0.95468 0.95836 0.96724 0.97194 0.97571 0.98026 0.98162 0.99110 0.99508 0.99623 1.00647 1.01541 1.01625 1.02264 1.03009 1.03689 1.04657 1.06047 1.06121 1.07397 1.07519 1.07900 1.08468 1.09088 1.09568 1.10894 1.11078 1.12888 1.13338 1.13805 1.14697 1.15250 1.16182 1.17029 1.17434 1.17770 1.19409 1.19729 1.20091 1.21108 1.22647 1.23182 1.23732 1.25165 1.25549 1.26679 1.26797 1.29273 1.29750 1.30494 1.31283 1.32211 1.32924 1.33269 1.33673 1.34463 1.35682 1.36752 1.37438 1.38401 1.38950 1.39712 1.40938 1.41535 1.42444 1.43236 1.43724 1.44159 1.44767 1.45369 1.46639 1.48261 1.50076 1.50908 1.51176 1.51725 1.52535 1.53854 1.53894 1.56423 1.57526 1.58144 1.58414 1.59229 1.60754 1.61646 1.62122 1.62727 1.64065 1.66032 1.66824 1.67684 1.68026 1.68935 1.70651 1.71189 1.73206 1.75462 1.76204 1.78170 1.78587 1.80153 1.81191 1.82995 1.83920 1.87298 1.89103 1.90796 1.91375 1.93674 1.94718 1.96134 1.98825 1.99745 2.02615 2.03675 2.06024 2.06700 2.09981 2.11958 2.13094 2.16309 2.17619 2.20038 2.20285 2.23002 2.24000 2.25611 2.26389 2.29328 2.30912 2.33083 2.36610 2.37603 2.38335 2.51656 2.58641 2.60507 2.65899 2.68422 2.70849 2.71541 2.73021 2.75132 2.77063 2.77413 2.78470 2.78928 2.80225 2.82886 2.83381 2.84244 2.86849 2.88954 2.91279 2.93874 2.95128 2.97393 2.99594 3.03112 3.03775 3.10474 3.12443 3.15486 3.18629 3.19252 3.21555 3.22948 3.23514 3.25318 3.26749 3.28728 3.29407 3.31458 3.32488 3.33127 3.34797 3.36216 3.37390 3.38108 3.38808 3.39436 3.39843 3.40763 3.40995 3.42062 3.44011 3.45135 3.45449 3.46202 3.47058 3.47949 3.48579 3.50252 3.51272 3.51603 3.52811 3.54471 3.55081 3.56415 3.57128 3.57753 3.59384 3.62227 3.62924 3.66429 3.71441 3.78697 3.80608 3.81562 3.85787 3.87844 3.90719 3.91653 3.93654 3.96135 4.00539 4.02015 4.02714 4.02983 4.06660 4.07758 4.08373 4.10136 4.11429 4.13607 4.15387 4.16808 4.18012 4.19151 4.19768 4.23303 4.24722 4.26856 4.29451 4.30502 4.31304 4.32594 4.33923 4.35674 4.36218 4.38178 4.40755 4.43355 4.61664 4.62956 4.63697 4.64554 4.66333 4.67101 4.68099 4.68835 4.70791 4.72076 4.72576 4.73389 4.75247 4.76407 4.78805 4.79210 4.81005 4.83396 4.85083 4.86388 4.86994 4.87674 4.87937 4.89252 4.90338 4.91941 4.92329 4.96360 4.98249 4.98861 5.02244 5.02998 5.03977 5.04663 5.05764 5.07074 5.07467 5.08494 5.11357 5.11483 5.12426 5.13497 5.14925 5.15700 5.16110 5.17587 5.18856 5.19509 5.21820 5.22666 5.23497 5.24565 5.24598 5.25438 5.25938 5.26397 5.28414 5.28861 5.29458 5.30534 5.32168 5.32694 5.34597 5.36911 5.37167 5.37731 5.38949 5.40876 5.42732 5.43648 5.45034 5.45408 5.45924 5.46059 5.47536 5.48530 5.49008 5.50705 5.52603 5.52862 5.55332 5.56066 5.56208 5.57377 5.58148 5.59079 5.59588 5.60585 5.61339 5.62212 5.63083 5.65943 5.67731 5.68112 5.69031 5.71007 5.72297 5.73670 5.74370 5.77418 5.78232 5.78652 5.79898 5.83308 5.86308 5.87277 5.90376 5.94842 6.00589 6.14043 6.46708 6.53358 6.54897 6.57804 6.59005 6.64415 6.64891 6.66175 6.66333 6.68409 6.69189 6.69691 6.73465 6.75396 6.76142 6.80177 6.81992 6.85686 6.86519 6.91403 6.92896 6.95049 6.96872 6.98646 6.99171 7.00187 7.01336 7.02747 7.02988 7.03967 7.05129 7.06106 7.07244 7.09024 7.10069 7.11553 7.14432 7.14855 7.17659 7.22517 7.31510 7.37518 7.40484 7.47076 7.47884 7.64984 8.06029 8.10545 14.34082 14.35118 14.35863 14.36966 14.37902 14.38475 14.38666 14.39784 14.40398 14.40856 14.41166 14.41555 14.42072 14.42605 14.43557 14.44712 14.44994 14.45559 14.45844 14.46588 14.47187 14.47697 14.48884 14.49289 14.50373 14.52877 14.54458 14.65458 14.65837 14.66215 14.66780 14.67377 14.67719 14.68918 14.69144 14.80965 14.87943 14.99062 15.02534 15.04395 15.04838 15.05170 15.06145 15.08164 15.11715 16.07969 19.34982 19.36852 19.37617 19.39126 19.40188 19.42258 19.44132 19.46721 19.49507 19.52801 19.53678 19.56129 19.59437 19.65507 19.68458 49.99581 49.99975 50.01797 50.02962 50.03543 50.05015 50.05722 50.08827 50.18241 66.99118 67.07140 67.07297 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 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.145645 -0.450103 -0.333798 -0.454702 0.229543 0.307549 0.279975 0.554060 0.295650 0.353749 0.320824 0.368604 0.230420 0.450949 0.263072 0.322604 0.354080 0.415604 0.587031 0.598485 0.273146 0.498931 -0.916768 -0.674813 -0.652348 -0.665093 -0.698250 -0.619184 -0.741129 -0.871550 -0.772184 -0.00000 -1.6276 0.4953 0.1068 1.7047 -72.9961 -72.9230 -86.2182 5.9546 0.8741 6.5596 4.3830 4.4561 -8.8390 5.9546 0.8741 6.5596 -65.9995 -10.4724 -11.6485 -9.8971 28.5753 43.7193 10.3768 19.4282 -31.5143 -2.8842 -1436.1625 -1236.6692 -1016.0159 -62.0931 -51.7186 113.7119 66.2734 55.1034 29.7684 -474.7076 -382.9163 -361.2038 35.1080 3.4769 37.1894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441711 RMSD=9.444e-09 Dipole=-0.1060182,-0.4123963,0.518156 Quadrupole=-7.5795338,2.0230032,5.5565306,0.4871828,-3.5009705,4.1825173 PG=C01 [X(B1F3H18O9)] 0 0.9337121237 -1.4008508588 -0.2467344005 0 0.6187876319 -2.5155213784 0.5790371885 0 -0.2483499568 -0.6486887625 -0.4567282555 0 1.8455833642 -0.569319866 0.5087203316 0 2.3015080005 -2.2069000049 -1.4935972829 0 1.8765988051 1.2242973122 -0.0953157702 0 1.0324477624 -0.0795413675 2.2281221773 0 0.5393261913 2.0149374418 -1.4576728209 0 -2.7998543462 -0.9093600645 1.1096857102 0 1.073907891 2.434446379 0.4336111486 0 -2.0778176454 -0.8665130622 -0.2108625013 0 -0.343947763 -0.4180827477 2.8174303839 0 -0.3453947883 -0.7230570201 -3.9221023957 0 0.7544886587 -0.8473347866 -2.8154305882 0 -1.6041192359 -2.589479358 3.0004053747 0 -0.7529181843 -2.3059027072 1.7349962816 0 -1.6200221327 2.2818775244 0.4279326458 0 -2.5327319024 1.1409983134 -0.1209517614 0 -0.1470610547 1.0698363368 -2.6184560948 0 -1.0971585835 1.8816367677 -1.4431225628 0 -0.3135482638 3.2954274699 2.3321183719 0 -0.1118675955 1.7380389214 2.1981378016 0 1.4570516387 -1.7515959441 -1.5286913222 0 1.5833146893 2.118375302 -0.3399497949 0 -2.8992448012 -0.5688785555 0.2085028478 0 0.3460535541 0.2712050507 2.8168020465 0 0.2987436101 -0.2146601195 -3.4209459094 0 -1.3956278566 -1.9082725441 2.353394806 0 -2.1091708099 1.9953217737 -0.3680480377 0 -0.2706175867 1.9216308129 -2.0833088929 0 -0.279222414 2.5799987418 1.6895262756