Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF35 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:.8148,-1.4643,.2636;1.0183,-1.7913,-1.097;-.0239,-.3527,.3365;.173,-2.5601,.8909;2.622,-1.8915,1.0626;-1.3101,2.1436,.9108;-2.6889,-.9436,-.6225;-.5699,2.3058,-.9162;-2.4374,-3.1678,-.5951;-2.1377,1.4887,-.253;-1.6306,-2.502,.5126;-3.6929,-.0551,-1.4207;2.7204,.864,-.7481;2.3742,1.7805,.4185;-1.0121,.8169,2.5667;.2515,1.6458,2.393;.0402,-.6566,-2.3862;-1.3834,-.0816,-2.3274;1.0961,2.0832,-1.2309;-.0361,1.3651,-2.1885;2.6751,1.3374,2.8389;2.0688,.2748,1.8507;2.0616,-1.1264,.9223;-1.6271,2.2845,-.0171;-2.4961,-2.4819,.0734;-2.7855,-.0904,-1.1121;2.4795,1.7752,-.5524;-.7175,1.7239,2.4543;-.5207,.0327,-2.7702;.1921,2.218,-1.6677;2.0334,1.2212,2.1359; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124569/Gau-4088676.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124569/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF35 #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/ CONF35 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 R34 1 1 1 1 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 11 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 31 29 26 29 27 30 29 30 31 23 31 1.414 1.3945 1.4165 1.45 1.9764 1.8437 0.9587 0.9906 1.7058 1.6994 0.9885 1.388 1.0738 0.9596 0.9746 1.9108 0.9707 0.9591 0.9626 0.9766 1.8381 0.9602 0.974 1.8497 0.9681 1.8555 0.9764 1.5713 1.013 1.5325 1.025 0.9589 1.6809 0.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 24 4 27 2 26 23 1 1 5 6 6 8 7 7 9 7 7 7 10 10 12 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 16 16 21 1 1 1 1 1 1 2 4 10 11 14 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 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 17 11 26 25 31 29 29 31 5 22 22 8 10 10 9 11 11 10 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 16 21 22 21 22 22 108.7358 108.2014 111.5479 108.7222 107.9219 111.639 115.0675 109.1494 164.0172 164.9327 161.2998 162.5994 164.8479 163.0931 112.5284 116.6667 125.5884 111.4169 106.1527 104.7574 111.6353 107.7706 104.2361 117.221 106.4791 104.7563 115.7829 91.9677 120.2686 103.5482 108.5532 109.473 103.3979 107.9641 103.7034 104.4009 106.5777 102.0604 110.0191 105.4059 107.8824 103.8062 121.5991 90.8643 120.9961 107.112 107.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 25 24 28 27 29 24 25 24 28 27 29 6 7 8 16 19 20 6 7 8 16 19 20 28 26 30 31 30 30 28 26 30 31 30 30 1 1 1 3 1 1 1 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.7538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9831 176.808 170.7326 176.5028 174.6854 181.4865 174.098 173.7587 183.1597 181.1693 188.047 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 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 8 8 10 10 6 6 10 10 9 9 9 11 11 11 26 26 24 24 24 4 4 31 31 27 27 27 13 13 14 14 6 6 6 15 15 15 2 2 29 29 29 26 26 17 17 18 18 31 31 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 4 24 24 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 11 11 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 18 18 18 18 18 29 29 29 29 22 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 17 11 28 28 28 28 30 30 30 30 26 26 26 26 26 26 24 24 26 26 26 25 25 27 27 31 31 31 30 30 30 30 31 31 31 31 31 31 29 29 26 26 26 29 29 30 30 30 30 23 23 31 31 31 17 17 17 11 11 11 5 22 5 22 5 22 29 25 15 16 15 16 19 20 19 20 10 12 18 10 12 18 6 8 7 12 18 7 9 13 19 16 21 22 8 20 8 20 14 21 22 14 21 22 18 20 7 10 12 17 20 8 19 8 19 1 5 14 16 21 -1.9821 115.9431 -120.8826 -80.2563 37.6776 156.6246 -71.7841 132.2438 168.8318 12.8598 49.4104 -106.5617 2.3302 58.2804 -106.1211 2.3156 5.197 113.6337 -1.9313 112.9027 -115.2443 -0.4103 -151.2936 75.088 -51.7294 -38.1527 -171.7711 61.4116 -123.1336 -5.1369 112.577 -120.3566 4.8626 -73.3031 45.4313 -28.6314 86.9857 -93.1653 126.1396 14.6973 109.2807 -4.095 -2.4091 -115.7849 9.2195 152.5547 -85.065 115.8845 -100.7802 21.6001 -55.7284 51.8203 -88.516 30.3232 151.922 75.0244 -35.8353 -98.72 16.5846 9.0919 124.3965 -65.8719 141.6764 -18.3433 86.3926 -142.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1115.6201375698 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= 1.22D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 83 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00080 0.00115 0.00136 0.00228 0.00321 0.00384 0.00510 0.00601 0.00726 0.00824 0.01005 0.01092 0.01206 0.01402 0.01566 0.01723 0.01845 0.02049 0.02131 0.02181 0.02679 0.02896 0.03125 0.03233 0.03455 0.03698 0.03887 0.04067 0.04271 0.04728 0.04881 0.05210 0.05358 0.05729 0.06155 0.06369 0.06538 0.06889 0.06965 0.07143 0.07509 0.07660 0.08027 0.08152 0.08592 0.08796 0.08949 0.09061 0.09574 0.10234 0.10717 0.11127 0.11465 0.11823 0.12011 0.12315 0.13298 0.13811 0.13953 0.14578 0.16630 0.17254 0.19253 0.20242 0.31813 0.34013 0.38895 0.40732 0.41275 0.45040 0.47321 0.48180 0.48960 0.49868 0.50082 0.50828 0.51921 0.52122 0.53562 0.55051 0.55444 0.55690 0.55799 0.55941 0.59768 0.63864 -9.60712199e-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 R34 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 A58 A59 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 D60 D61 D62 D63 D64 D65 D66 2.67557 2.66123 2.70201 2.74973 3.57604 3.33841 1.81715 1.87643 3.25652 3.42456 1.85638 2.74475 1.99271 1.81857 1.84113 3.63120 1.84988 1.81861 1.84375 1.83539 3.91468 1.83412 1.84159 3.58185 1.83772 3.60153 1.84447 2.98644 1.92061 2.94988 1.93488 1.81781 3.44337 1.85438 1.90827 1.89616 1.95451 1.88016 1.86801 1.95483 1.92278 1.85188 2.74614 2.98813 2.42469 2.79181 2.89070 2.75070 1.95633 1.89742 2.20048 1.94820 1.81162 1.82590 2.19192 1.85889 1.85962 1.76550 1.86000 1.95792 2.15089 1.59358 2.10517 1.77679 1.89047 1.92158 1.79288 1.88782 1.82893 1.81859 1.87057 1.80203 1.89087 1.82818 1.89771 1.76759 2.24509 1.51024 2.07444 1.90449 1.86754 2.99456 3.08919 3.08704 3.06973 3.11325 3.10324 3.27433 3.27201 3.02998 3.11048 3.10793 3.30460 -0.00364 2.04390 -2.07095 -1.92603 0.13936 2.18901 -1.01493 2.75587 -3.10597 0.66483 1.12031 -1.39208 0.03312 -0.07057 -1.64168 0.25951 0.25696 2.15815 -0.22030 1.78314 -2.14821 -0.14477 2.27184 0.01760 -2.37189 -1.79210 2.23685 -0.15264 -1.13573 0.90878 1.02286 3.09062 -0.94791 0.81470 -3.09210 -0.30960 1.69279 -1.62959 2.17304 0.26958 1.71194 -0.25273 -0.20793 -2.17260 0.03656 2.60297 -1.52790 1.91799 -1.79878 0.35354 -1.04601 0.85647 -1.43684 0.35401 2.63312 1.74225 -0.21025 -1.90412 0.07983 -0.01064 1.97331 -1.29407 2.58809 -0.42978 1.32842 -2.68929 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00070 -0.00041 0.00083 0.00080 -0.00086 -0.00073 -0.00080 -0.00196 -0.00219 -0.00050 -0.00025 0.00034 -0.00028 -0.00009 -0.00016 -0.00015 -0.00040 -0.00039 0.00020 0.00096 0.00067 0.00033 0.00109 0.00080 -0.00013 -0.00007 -0.00042 -0.00061 -0.00023 0.00077 0.00085 -0.00025 -0.00026 -0.00025 -0.00026 -0.00085 -0.00124 0.00093 0.00054 0.00053 2.67555 2.66123 2.70197 2.74979 3.57613 3.33908 1.81714 1.87644 3.25640 3.42452 1.85639 2.74455 1.99277 1.81858 1.84112 3.63177 1.84984 1.81861 1.84377 1.83536 3.91606 1.83412 1.84160 3.58182 1.83771 3.60155 1.84447 2.98648 1.92058 2.95004 1.93483 1.81780 3.44314 1.85437 1.90829 1.89619 1.95449 1.88019 1.86796 1.95481 1.92283 1.85185 2.74594 2.98793 2.42428 2.79168 2.89086 2.75141 1.95635 1.89748 2.20069 1.94814 1.81173 1.82590 2.19172 1.85888 1.85964 1.76542 1.85993 1.95793 2.15138 1.59335 2.10507 1.77686 1.89058 1.92180 1.79293 1.88796 1.82894 1.81859 1.87047 1.80212 1.89090 1.82815 1.89771 1.76733 2.24558 1.50993 2.07465 1.90412 1.86752 2.99465 3.08930 3.08711 3.06973 3.11331 3.10322 3.27421 3.27179 3.02999 3.11072 3.10788 3.30472 -0.00406 2.04355 -2.07132 -1.92666 0.13880 2.18839 -1.01490 2.75548 -3.10593 0.66445 1.12036 -1.39245 0.03373 -0.06808 -1.64173 0.25956 0.25698 2.15827 -0.22031 1.78314 -2.14834 -0.14488 2.27186 0.01709 -2.37210 -1.79227 2.23614 -0.15305 -1.13491 0.90958 1.02201 3.08989 -0.94871 0.81274 -3.09430 -0.31010 1.69254 -1.62925 2.17276 0.26949 1.71178 -0.25288 -0.20833 -2.17299 0.03676 2.60393 -1.52722 1.91832 -1.79770 0.35433 -1.04614 0.85640 -1.43726 0.35341 2.63289 1.74302 -0.20940 -1.90437 0.07957 -0.01089 1.97306 -1.29492 2.58684 -0.42885 1.32896 -2.68876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001761 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.738608e-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 R34 1 1 1 1 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 11 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 31 29 26 29 27 30 29 30 31 23 31 1.4159 1.4083 1.4298 1.4551 1.8924 1.7666 0.9616 0.993 1.7233 1.8122 0.9824 1.4525 1.0545 0.9623 0.9743 1.9215 0.9789 0.9624 0.9757 0.9712 2.0716 0.9706 0.9745 1.8954 0.9725 1.9058 0.976 1.5804 1.0163 1.561 1.0239 0.9619 1.8222 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 24 4 27 2 26 23 1 1 5 6 6 8 7 7 9 7 7 7 10 10 12 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 16 16 21 1 1 1 1 1 1 2 4 10 11 14 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 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 17 11 26 25 31 29 29 31 5 22 22 8 10 10 9 11 11 10 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 16 21 22 21 22 22 109.3356 108.6417 111.9849 107.7252 107.0289 112.0036 110.1672 106.1046 157.3423 171.2075 138.9245 159.9591 165.6247 157.6035 112.0897 108.7139 126.0781 111.6238 103.798 104.6165 125.5875 106.5064 106.5481 101.1557 106.5699 112.1805 123.237 91.3057 120.6174 101.8027 108.3157 110.0987 102.7242 108.1641 104.79 104.1975 107.1758 103.2489 108.3386 104.7467 108.731 101.2757 128.6345 86.5306 118.8567 109.1191 107.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 25 24 28 27 29 24 25 24 28 27 6 7 8 16 19 20 6 7 8 16 19 28 26 30 31 30 30 28 26 30 31 30 1 1 1 3 1 1 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9976 176.8744 175.8824 178.3761 177.8023 187.6055 187.4722 173.6049 178.2175 178.0712 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 D60 D61 D62 D63 D64 D65 3 4 23 2 3 23 2 2 3 3 4 4 1 1 8 8 10 10 6 6 10 10 9 9 9 11 11 11 26 26 24 24 24 4 4 31 31 27 27 27 13 13 14 14 6 6 6 15 15 15 2 2 29 29 29 26 26 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 4 24 24 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 11 11 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 18 18 18 18 18 29 29 29 29 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 17 11 28 28 28 28 30 30 30 30 26 26 26 26 26 26 24 24 26 26 26 25 25 27 27 31 31 31 30 30 30 30 31 31 31 31 31 31 29 29 26 26 26 29 29 30 30 30 30 23 23 31 31 17 17 17 11 11 11 5 22 5 22 5 22 29 25 15 16 15 16 19 20 19 20 10 12 18 10 12 18 6 8 7 12 18 7 9 13 19 16 21 22 8 20 8 20 14 21 22 14 21 22 18 20 7 10 12 17 20 8 19 8 19 1 5 14 16 -0.2086 117.1068 -118.6566 -110.3533 7.9849 125.4212 -58.151 157.8999 -177.9587 38.0922 64.1889 -79.7602 1.8974 -4.0431 -94.0616 14.869 14.7225 123.6531 -12.6222 102.1665 -123.0833 -8.2946 130.1668 1.0082 -135.8995 -102.6796 128.1619 -8.7459 -65.0728 52.0692 58.6057 177.0795 -54.311 46.6791 -177.1645 -17.739 96.9897 -93.3686 124.506 15.4459 98.0868 -14.4804 -11.9135 -124.4807 2.0946 149.1392 -87.542 109.8927 -103.0627 20.2561 -59.9321 49.0719 -82.3248 20.2835 150.8665 99.8236 -12.0466 -109.0981 4.574 -0.6094 113.0626 -74.1447 148.2864 -24.6246 76.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0345628799 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:.8148,-1.4643,.2636;1.0183,-1.7913,-1.097;-.0239,-.3527,.3365;.173,-2.5601,.8909;2.622,-1.8915,1.0626;-1.3101,2.1436,.9108;-2.6889,-.9436,-.6225;-.5699,2.3058,-.9162;-2.4374,-3.1678,-.5951;-2.1377,1.4887,-.253;-1.6306,-2.502,.5126;-3.6929,-.0551,-1.4207;2.7204,.864,-.7481;2.3742,1.7805,.4185;-1.0121,.8169,2.5667;.2515,1.6458,2.393;.0402,-.6566,-2.3862;-1.3834,-.0816,-2.3274;1.0961,2.0832,-1.2309;-.0361,1.3651,-2.1885;2.6751,1.3374,2.8389;2.0688,.2748,1.8507;2.0616,-1.1264,.9223;-1.6271,2.2845,-.0171;-2.4961,-2.4819,.0734;-2.7855,-.0904,-1.1121;2.4795,1.7752,-.5524;-.7175,1.7239,2.4543;-.5207,.0327,-2.7702;.1921,2.218,-1.6677;2.0334,1.2212,2.1359; 0.000000 1.414045 0.000000 1.394452 2.282704 0.000000 1.416468 2.292855 2.284486 0.000000 2.021566 2.691787 3.145820 2.544477 0.000000 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4.944099 3.472860 6.271355 3.568542 4.927721 5.744199 4.071075 2.902233 1.521140 0.000000 2.876465 1.976440 2.740420 3.792159 4.481628 4.531526 3.262113 3.362948 3.956369 3.727736 3.821018 3.902634 3.489890 4.387908 5.273550 5.309136 0.000000 3.668464 3.194561 3.003042 4.350061 5.550797 3.929684 2.313942 2.890174 3.692801 2.708801 3.739687 2.481297 4.497748 5.012689 4.989754 5.285741 1.536491 0.000000 3.859743 3.877652 3.105654 5.187978 4.836051 3.221880 4.884486 1.709989 6.361087 3.430338 5.612400 5.248149 2.087619 2.108508 4.524388 3.746683 3.155379 3.469362 0.000000 3.839628 3.502362 3.053998 4.993418 5.314252 3.440133 3.849679 1.669912 5.371485 2.859695 4.979265 3.997339 3.150326 3.574731 4.885192 4.599098 2.032860 1.981769 1.647575 0.000000 4.235776 5.293839 4.050046 5.024538 3.685629 4.499980 6.779135 5.056477 7.630658 5.722413 6.220252 7.786846 3.618372 2.478952 3.733700 2.483527 6.182265 6.721265 4.428642 5.711922 0.000000 2.667523 3.749836 2.658180 3.542939 2.370719 3.974014 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5.086006 4.405243 5.071889 5.092444 3.846638 6.511349 2.353434 2.237917 3.423487 2.402920 4.903301 5.373197 3.704390 4.693740 1.562148 0.000000 1.455094 2.380011 2.302326 2.391815 0.961594 4.825153 4.914843 4.569284 5.171218 5.337914 3.664921 6.244482 1.946640 2.932994 4.248116 3.727681 3.755326 4.654678 3.617553 4.194764 3.341187 1.822152 0.000000 4.604892 5.181028 3.201237 5.292058 6.158444 0.992965 3.123654 1.452457 4.899475 0.974286 4.434579 3.549942 4.538126 4.027086 3.008948 3.153694 4.271943 3.337625 3.011748 2.874615 5.304631 4.738587 5.213088 0.000000 3.361605 4.203855 2.818579 2.738110 5.082597 3.572716 1.812201 4.660896 0.962348 3.559831 0.978914 3.254378 5.384691 5.528640 2.019651 3.369528 4.457022 3.908165 5.316476 4.930520 5.235702 4.377810 4.449336 4.063887 0.000000 4.099567 4.257085 3.099954 4.304490 6.102812 3.127700 0.982353 3.307802 3.463183 1.921546 3.206167 0.962367 5.473565 5.682183 3.429839 4.466614 3.260839 1.905850 4.444734 3.352413 6.624194 5.594300 5.349067 2.845500 2.789035 0.000000 3.457420 3.956979 3.063977 4.761724 3.552186 4.047804 5.534515 3.074955 6.647194 4.693504 5.332207 6.516805 0.975672 0.971249 4.755699 3.752127 4.071343 4.672011 1.580354 3.079214 3.620025 2.773647 2.845242 4.153174 5.735611 5.566151 0.000000 4.095902 5.269464 2.997819 4.269441 5.311292 1.723278 3.446211 3.492130 3.620946 2.992337 3.300408 4.661002 4.509228 3.820302 0.970575 0.974529 5.312623 4.784734 4.179578 4.610843 3.455528 3.308354 4.427059 2.704268 2.976773 3.934055 4.411150 0.000000 3.441370 2.825670 2.907208 4.381846 5.047451 4.252958 3.348121 2.936425 5.478790 3.355232 4.428594 3.501529 4.079849 4.832663 4.992251 5.302754 0.972478 0.976049 3.084968 1.561007 6.680350 5.341202 4.443786 3.750805 4.633186 2.861618 4.245387 5.260044 0.000000 3.993209 4.098530 2.983518 5.206200 5.159915 3.025572 4.254532 1.054495 6.199463 2.863304 5.158733 4.690869 3.042251 3.058742 4.534122 4.191885 3.023860 2.904102 1.016342 1.023896 5.408926 4.473979 4.333379 2.502409 5.243274 3.860821 2.596127 4.298154 2.576943 0.000000 3.460319 4.728682 3.107026 4.014524 3.478474 3.725603 5.279175 4.271547 5.301323 4.950455 4.267526 6.660750 2.784746 2.071562 3.241224 1.895436 5.441557 5.709819 3.742780 4.888007 0.961943 0.981294 2.754915 4.454135 4.610927 5.751117 2.875442 2.867996 5.734075 4.483770 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:1.1251,-1.1221,-.7144;.8381,-1.2547,-2.0945;.161,-.2885,-.1156;1.0277,-2.4103,-.1015;3.1371,-1.0033,-.8937;-1.4547,1.3745,1.6854;-2.3536,-1.2784,.3766;-1.2585,2.1829,-.1765;-1.4138,-2.9983,1.9253;-2.5626,1.0152,.6655;-.408,-2.3566,.9264;-3.7884,-1.0808,-.2004;2.1117,1.3848,-.828;1.9238,2.2459,.3992;-.6731,-.4942,2.4239;.4527,.5555,2.4964;-.713,-.2648,-2.5363;-2.036,-.1279,-1.765;.2487,2.3559,-.896;-.9947,1.6037,-1.6947;2.9451,.808,2.5427;2.4396,.2162,1.1883;2.4231,-.5059,-.4846;-2.0325,1.7693,.9809;-1.2128,-2.1826,1.4559;-2.9136,-.6811,-.1662;1.7909,2.2672,-.5627;-.4821,.4073,2.7286;-1.484,.3191,-2.4344;-.7507,2.3842,-1.0785;2.228,.8542,1.9032; 0.5039644 0.4594277 0.4415121 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. 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= 9.85D-05 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 -9.86878603e-02 -7.91712922e-01 2.53027911e-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 0.004834894 -0.001949921 0.002472960 -0.000105840 -0.000147441 -0.008358378 -0.006409579 0.009214025 0.000877772 -0.003771065 -0.005342609 0.002191855 0.000653475 -0.001726750 0.000106785 -0.000293481 0.000100455 0.000403962 -0.000456539 -0.001750458 0.001062235 0.001696858 -0.000521458 -0.001048505 -0.000400265 -0.003349878 -0.001746599 -0.000957744 -0.002328036 -0.000327924 0.004608730 -0.000737808 0.002229398 -0.003566434 -0.000127857 -0.000866883 0.001367278 -0.003750035 -0.000006256 0.000469486 -0.000117061 0.002766550 -0.000968809 -0.003447633 0.000771254 0.003241641 -0.000650642 0.000317464 0.002452611 -0.003926839 0.002031643 -0.001947019 -0.000687689 0.000846875 -0.001311159 0.000480340 -0.000669927 0.000493103 0.001197970 0.000661988 0.001957881 0.000419115 0.002488305 0.000609177 -0.003291860 -0.001114962 0.002351163 0.002830055 0.000862130 -0.001754714 0.001475988 0.000507083 -0.001917630 0.002875449 0.000047758 0.003329610 0.004239290 -0.000774308 -0.000396173 0.002025993 -0.001125797 -0.001506148 0.003190985 -0.000360646 -0.000258517 0.000994008 -0.001455099 0.000599497 0.001465075 -0.001323110 -0.002644285 0.003345229 -0.001467621 0.009214025 0.002463099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99508041798 -1012.99508201607 -0.000001598081 -1012.99508201093 0.000000005139 -1012.99508203809 -0.000000027160 -1012.99508203847 -0.000000000380 -1012.99508203847 -0.000000000008 -1012.99508203847 0.000000000002 -1012.99508204 7 1.009874203798e+03 -4.680457296662e+03 1.518550147730e+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) PT134231.500S Wed Mar 13 21:46:23 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 1.007502 -0.437526 -0.437749 -0.418575 0.299387 0.467420 0.450192 0.533331 0.264554 0.365346 0.318227 0.301921 0.289080 0.366568 0.251875 0.389846 0.289747 0.346826 0.520397 0.463310 0.299762 0.411868 -0.832666 -0.759576 -0.596789 -0.792946 -0.632118 -0.622690 -0.592314 -0.770219 -0.743989 -0.00000 -24.64633 -24.64231 -24.64097 -19.17666 -19.16351 -19.16087 -19.15248 -19.14317 -19.13651 -19.13551 -19.13164 -19.11743 -6.85683 -1.20098 -1.15606 -1.15535 -1.08358 -1.05570 -1.04541 -1.04449 -1.03209 -1.02730 -1.02031 -1.01765 -1.00305 -0.58677 -0.58533 -0.57676 -0.57285 -0.57021 -0.56690 -0.54972 -0.54601 -0.53876 -0.53117 -0.52824 -0.50417 -0.50035 -0.45613 -0.44580 -0.44052 -0.43720 -0.43047 -0.41895 -0.41669 -0.41338 -0.40976 -0.39791 -0.39279 -0.38740 -0.38152 -0.37138 -0.36625 -0.35839 -0.35371 -0.34555 -0.33993 -0.33382 -0.33313 -0.33205 -0.31287 -0.02379 -0.00759 0.01473 0.01802 0.03971 0.05285 0.06531 0.07858 0.08119 0.09179 0.10288 0.10573 0.11463 0.12500 0.13279 0.13723 0.14215 0.14570 0.14989 0.15286 0.15733 0.16248 0.17106 0.17528 0.18104 0.18779 0.18882 0.20301 0.20642 0.20933 0.21500 0.21638 0.22249 0.22612 0.22777 0.22947 0.23453 0.23968 0.24113 0.25097 0.25897 0.26273 0.26514 0.27347 0.28129 0.28368 0.28769 0.29172 0.30394 0.30583 0.31038 0.31381 0.31957 0.32749 0.33383 0.33883 0.35617 0.36440 0.37998 0.39045 0.39182 0.40406 0.41820 0.42509 0.43267 0.44259 0.44768 0.45736 0.47916 0.48609 0.49334 0.50745 0.51138 0.51673 0.52000 0.53298 0.54330 0.55087 0.55646 0.55956 0.57231 0.57489 0.58815 0.59472 0.59780 0.60660 0.61662 0.62666 0.64027 0.64819 0.65179 0.66147 0.66531 0.67662 0.69941 0.76775 0.94371 0.95133 0.95768 0.96018 0.96933 0.98033 0.99225 0.99940 1.00489 1.01072 1.01824 1.02672 1.03324 1.03574 1.04942 1.05277 1.05612 1.05924 1.06762 1.07968 1.08614 1.08822 1.10490 1.11396 1.11749 1.12120 1.13739 1.15388 1.18340 1.22976 1.23621 1.24881 1.25637 1.26911 1.27704 1.28103 1.29459 1.30694 1.31165 1.32714 1.33270 1.34242 1.36344 1.37095 1.38533 1.39305 1.39497 1.40154 1.40761 1.40890 1.42935 1.43102 1.44610 1.46784 1.47918 1.49391 1.50352 1.51774 1.52485 1.52744 1.54795 1.55944 1.56943 1.58108 1.58491 1.59545 1.62040 1.63299 1.64913 1.65959 1.67781 1.69453 1.70060 1.71973 1.72783 1.73932 1.75004 1.76689 1.79311 1.81499 1.82543 1.84192 1.85703 1.87146 1.90669 1.96554 2.00025 2.01678 2.02531 2.03321 2.04877 2.09918 2.14196 2.16837 2.17956 2.18138 2.20758 2.22302 2.25098 2.27378 2.28058 2.30422 2.32108 2.32964 2.37945 2.39672 2.41068 2.43411 2.44771 2.46002 2.49311 2.50650 2.51695 2.60273 2.63266 2.65798 2.67397 2.68485 2.68803 2.71513 2.72273 2.77211 2.78295 2.80752 2.82007 2.82990 2.87019 2.94148 3.04430 3.05195 3.07231 3.08381 3.10753 3.11550 3.12012 3.12134 3.12651 3.13508 3.13777 3.14951 3.15364 3.16059 3.16302 3.20996 3.22168 3.27573 3.28059 3.29261 3.30643 3.32324 3.33340 3.35032 3.35155 3.36703 3.50919 3.52549 3.65907 3.66837 3.68750 3.69568 3.70314 3.73375 3.74818 3.78780 3.80823 3.81821 3.84330 3.84522 3.86120 3.86947 3.87284 3.89355 3.89802 3.90162 3.90749 3.91793 3.92387 3.93180 3.94280 3.96351 3.97098 3.98259 4.10111 4.23124 4.24899 4.36597 4.64791 4.71337 4.98644 4.99243 4.99784 5.00496 5.00888 5.02532 5.05445 5.09358 5.19740 5.33597 5.37770 5.38767 5.40242 5.41334 5.43517 5.46958 5.53274 5.56552 5.63646 5.63912 5.64311 5.65814 5.66519 5.69655 5.71959 5.75519 5.77344 6.32601 6.38634 6.41233 6.42558 6.53205 6.58369 6.62494 6.64331 6.69899 14.57445 49.88122 49.88689 49.89609 49.90190 49.91542 49.92983 49.94127 49.95962 49.97262 66.85011 66.85514 66.87872 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 0.836119 -0.380470 -0.379758 -0.362640 0.309020 0.424880 0.389352 0.525319 0.314305 0.335920 0.274785 0.304649 0.318947 0.315381 0.334556 0.389015 0.287962 0.356705 0.545620 0.497929 0.294825 0.343629 -0.768889 -0.703855 -0.643840 -0.739013 -0.615595 -0.689679 -0.609688 -0.814698 -0.690794 -0.00000 1.89051803e-01 -1.35190577e+00 9.30295204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4805 -3.4362 2.3646 4.1988 -60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500 17.4877 -5.9045 -11.5832 10.9202 4.6170 -5.3500 2.2243 -48.2535 6.8528 -18.1580 -42.7871 16.6214 32.0875 -18.2959 28.1552 18.7134 -1055.3925 -1189.1675 -1245.7341 62.2874 52.8212 73.6245 -43.7506 35.7010 -31.8910 -439.7124 -384.1165 -362.5687 18.6103 -4.0058 49.8188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.995082 1.573E-9 1.282E-5 11.9601316,-8.7965732,-3.1635584,5.948798,8.1778338,-2.6979945 C01 [X(B1F3H18O9)] -0.4680111 -1.1320512 1.108271 -0.000065691 0.000016287 0.000023130 0.000014189 -0.000009763 -0.000018225 0.000020740 -0.000017864 -0.000002767 0.000023706 -0.000004908 -0.000012805 -0.000000554 -0.000001164 0.000001380 -0.000005409 -0.000002469 0.000014839 0.000008432 -0.000011247 0.000016226 -0.000012981 -0.000001126 0.000009932 -0.000007460 -0.000002947 -0.000003750 0.000015908 0.000017794 0.000003776 -0.000007883 -0.000002237 0.000001263 0.000001280 -0.000006010 -0.000000524 0.000004311 -0.000004862 0.000000550 0.000020346 -0.000007916 -0.000013389 -0.000003246 -0.000000879 0.000000784 0.000002071 -0.000007278 0.000007002 0.000000743 0.000012729 -0.000011673 -0.000014349 -0.000005131 -0.000001976 0.000003663 -0.000005849 -0.000001408 0.000014267 0.000016698 0.000009916 -0.000000097 -0.000002133 0.000001825 -0.000015764 0.000004210 -0.000009841 0.000018061 0.000003655 0.000009583 0.000002470 -0.000005946 -0.000005687 0.000009254 0.000016280 -0.000011401 -0.000012179 0.000001160 -0.000022208 -0.000017535 0.000021467 0.000007474 0.000004724 0.000002145 -0.000015091 -0.000004837 -0.000012036 0.000014337 0.000001317 -0.000002087 -0.000015607 0.000002503 0.000001426 0.000024335 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:1.0282,-1.4102,-.1933;1.181,-1.7793,-1.5516;.1633,-.3022,-.1057;.4179,-2.4956,.5094;2.9514,-1.711,.3592;-1.4781,1.9802,.7402;-2.538,-.6755,-.4359;-.4926,2.3194,-1.0126;-2.6139,-2.1682,1.5656;-2.2478,1.6243,-.5551;-1.2117,-1.9553,.9256;-3.6099,-.3414,-1.5174;2.593,.7843,-.2761;2.2391,1.908,.6699;-1.4729,.2007,1.9576;-.2066,1.0121,2.2934;.1575,-.6349,-2.6578;-1.2653,-.0909,-2.4482;1.1589,2.0492,-1.1492;.0955,1.3895,-2.2371;2.115,.7979,3.2111;1.9451,.0348,1.8586;2.292,-1.0129,.4087;-1.6777,2.3158,-.1728;-2.074,-1.5244,1.0964;-2.723,-.1144,-1.2208;2.4353,1.7471,-.2676;-1.1717,1.0946,2.1864;-.4326,.0909,-2.9238;.3136,2.2241,-1.6856;1.68,.8392,2.3541; Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF35 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:1.0282,-1.4102,-.1933;1.181,-1.7793,-1.5516;.1633,-.3022,-.1057;.4179,-2.4956,.5094;2.9514,-1.711,.3592;-1.4781,1.9802,.7402;-2.538,-.6755,-.4359;-.4926,2.3194,-1.0126;-2.6139,-2.1682,1.5656;-2.2478,1.6243,-.5551;-1.2117,-1.9553,.9256;-3.6099,-.3414,-1.5174;2.593,.7843,-.2761;2.2391,1.908,.6699;-1.4729,.2007,1.9576;-.2066,1.0121,2.2934;.1575,-.6349,-2.6578;-1.2653,-.0909,-2.4482;1.1589,2.0492,-1.1492;.0955,1.3895,-2.2371;2.115,.7979,3.2111;1.9451,.0348,1.8586;2.292,-1.0129,.4087;-1.6777,2.3158,-.1728;-2.074,-1.5244,1.0964;-2.723,-.1144,-1.2208;2.4353,1.7471,-.2676;-1.1717,1.0946,2.1864;-.4326,.0909,-2.9238;.3136,2.2241,-1.6856;1.68,.8392,2.3541; Optimization 9-agua-BF3/ CONF35 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/CONF35/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 R34 1 1 1 1 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 17 11 23 24 28 25 26 24 30 25 24 26 25 26 27 27 31 28 28 31 29 26 29 27 30 29 30 31 23 31 1.4159 1.4083 1.4298 1.4551 1.8924 1.7666 0.9616 0.993 1.7233 1.8122 0.9824 1.4525 1.0545 0.9623 0.9743 1.9215 0.9789 0.9624 0.9757 0.9712 2.0716 0.9706 0.9745 1.8954 0.9725 1.9058 0.976 1.5804 1.0163 1.561 1.0239 0.9619 1.8222 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 24 4 27 2 26 23 1 1 5 6 6 8 7 7 9 7 7 7 10 10 12 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 16 16 21 1 1 1 1 1 1 2 4 10 11 14 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 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 17 11 26 25 31 29 29 31 5 22 22 8 10 10 9 11 11 10 12 18 12 18 18 14 19 19 15 16 16 18 20 20 19 20 20 16 21 22 21 22 22 109.3356 108.6417 111.9849 107.7252 107.0289 112.0036 110.1672 106.1046 157.3423 171.2075 138.9245 159.9591 165.6247 157.6035 112.0897 108.7139 126.0781 111.6238 103.798 104.6165 125.5875 106.5064 106.5481 101.1557 106.5699 112.1805 123.237 91.3057 120.6174 101.8027 108.3157 110.0987 102.7242 108.1641 104.79 104.1975 107.1758 103.2489 108.3386 104.7467 108.731 101.2757 128.6345 86.5306 118.8567 109.1191 107.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 25 24 28 27 29 24 25 24 28 27 29 6 7 8 16 19 20 6 7 8 16 19 20 28 26 30 31 30 30 28 26 30 31 30 30 1 1 1 3 1 1 1 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9976 176.8744 175.8824 178.3761 177.8023 187.6055 187.4722 173.6049 178.2175 178.0712 189.3394 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 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 8 8 10 10 6 6 10 10 9 9 9 11 11 11 26 26 24 24 24 4 4 31 31 27 27 27 13 13 14 14 6 6 6 15 15 15 2 2 29 29 29 26 26 17 17 18 18 31 31 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 4 24 24 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 10 11 11 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 18 18 18 18 18 29 29 29 29 22 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 17 11 28 28 28 28 30 30 30 30 26 26 26 26 26 26 24 24 26 26 26 25 25 27 27 31 31 31 30 30 30 30 31 31 31 31 31 31 29 29 26 26 26 29 29 30 30 30 30 23 23 31 31 31 17 17 17 11 11 11 5 22 5 22 5 22 29 25 15 16 15 16 19 20 19 20 10 12 18 10 12 18 6 8 7 12 18 7 9 13 19 16 21 22 8 20 8 20 14 21 22 14 21 22 18 20 7 10 12 17 20 8 19 8 19 1 5 14 16 21 -0.2086 117.1068 -118.6566 -110.3533 7.9849 125.4212 -58.151 157.8999 -177.9587 38.0922 64.1889 -79.7602 1.8974 -4.0431 -94.0616 14.869 14.7225 123.6531 -12.6222 102.1665 -123.0833 -8.2946 130.1668 1.0082 -135.8995 -102.6796 128.1619 -8.7459 -65.0728 52.0692 58.6057 177.0795 -54.311 46.6791 -177.1645 -17.739 96.9897 -93.3686 124.506 15.4459 98.0868 -14.4804 -11.9135 -124.4807 2.0946 149.1392 -87.542 109.8927 -103.0627 20.2561 -59.9321 49.0719 -82.3248 20.2835 150.8665 99.8236 -12.0466 -109.0981 4.574 -0.6094 113.0626 -74.1447 148.2864 -24.6246 76.1128 -154.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00023 0.00066 0.00083 0.00089 0.00134 0.00162 0.00189 0.00281 0.00319 0.00326 0.00420 0.00439 0.00506 0.00561 0.00675 0.00721 0.00751 0.00846 0.00939 0.01003 0.01106 0.01196 0.01214 0.01262 0.01281 0.01343 0.01449 0.01506 0.01555 0.01640 0.01705 0.01788 0.01915 0.01972 0.02132 0.02257 0.02461 0.02635 0.02803 0.02890 0.02988 0.03173 0.03304 0.03761 0.03963 0.04095 0.04312 0.05075 0.05310 0.05594 0.05876 0.06064 0.06146 0.06789 0.06857 0.07506 0.07918 0.08300 0.09337 0.10395 0.11411 0.11960 0.15371 0.16443 0.23879 0.25058 0.26540 0.27921 0.33278 0.35919 0.38499 0.42331 0.44723 0.45379 0.46596 0.47185 0.47483 0.48230 0.48922 0.49167 0.49578 0.49768 0.53915 0.53978 0.54041 0.54059 Angle between quadratic step and forces= 67.53 degrees. 1 2 0.00061124 0.00000063 0.00000126 0.00000023 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 R34 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 A58 A59 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 D60 D61 D62 D63 D64 D65 D66 2.67557 2.66123 2.70201 2.74973 3.57604 3.33841 1.81715 1.87643 3.25652 3.42456 1.85638 2.74475 1.99271 1.81857 1.84113 3.63120 1.84988 1.81861 1.84375 1.83539 3.91468 1.83412 1.84159 3.58185 1.83772 3.60153 1.84447 2.98644 1.92061 2.94988 1.93488 1.81781 3.44337 1.85438 1.90827 1.89616 1.95451 1.88016 1.86801 1.95483 1.92278 1.85188 2.74614 2.98813 2.42469 2.79181 2.89070 2.75070 1.95633 1.89742 2.20048 1.94820 1.81162 1.82590 2.19192 1.85889 1.85962 1.76550 1.86000 1.95792 2.15089 1.59358 2.10517 1.77679 1.89047 1.92158 1.79288 1.88782 1.82893 1.81859 1.87057 1.80203 1.89087 1.82818 1.89771 1.76759 2.24509 1.51024 2.07444 1.90449 1.86754 2.99456 3.08919 3.08704 3.06973 3.11325 3.10324 3.27433 3.27201 3.02998 3.11048 3.10793 3.30460 -0.00364 2.04390 -2.07095 -1.92603 0.13936 2.18901 -1.01493 2.75587 -3.10597 0.66483 1.12031 -1.39208 0.03312 -0.07057 -1.64168 0.25951 0.25696 2.15815 -0.22030 1.78314 -2.14821 -0.14477 2.27184 0.01760 -2.37189 -1.79210 2.23685 -0.15264 -1.13573 0.90878 1.02286 3.09062 -0.94791 0.81470 -3.09210 -0.30960 1.69279 -1.62959 2.17304 0.26958 1.71194 -0.25273 -0.20793 -2.17260 0.03656 2.60297 -1.52790 1.91799 -1.79878 0.35354 -1.04601 0.85647 -1.43684 0.35401 2.63312 1.74225 -0.21025 -1.90412 0.07983 -0.01064 1.97331 -1.29407 2.58809 -0.42978 1.32842 -2.68929 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00014 -0.00009 0.00016 0.00094 0.00082 0.00000 0.00011 -0.00102 -0.00061 0.00005 -0.00064 0.00024 0.00001 -0.00007 0.00173 -0.00003 -0.00000 0.00003 -0.00008 0.00278 -0.00000 0.00003 -0.00062 -0.00005 -0.00081 0.00003 0.00028 -0.00007 0.00049 -0.00013 -0.00000 -0.00045 0.00002 0.00005 0.00000 -0.00008 0.00017 -0.00008 -0.00005 -0.00006 -0.00032 -0.00058 -0.00043 -0.00083 -0.00044 -0.00002 0.00119 -0.00003 0.00031 -0.00018 0.00018 0.00011 0.00004 -0.00067 0.00016 0.00003 -0.00039 -0.00002 -0.00037 0.00084 -0.00009 -0.00005 0.00008 0.00006 0.00050 0.00010 0.00045 0.00009 0.00019 -0.00021 0.00039 -0.00000 -0.00005 0.00001 0.00055 0.00024 -0.00078 0.00028 -0.00087 -0.00005 0.00021 0.00034 0.00020 -0.00056 0.00016 -0.00001 -0.00028 -0.00033 0.00002 -0.00018 -0.00005 0.00017 -0.00115 -0.00092 -0.00103 -0.00094 -0.00079 -0.00081 -0.00080 -0.00084 -0.00076 -0.00080 -0.00089 -0.00093 0.00248 0.00056 0.00052 0.00083 0.00077 0.00107 -0.00035 -0.00031 -0.00060 -0.00056 -0.00000 -0.00076 -0.00019 -0.00045 -0.00121 -0.00064 0.00054 0.00081 -0.00103 -0.00091 -0.00059 0.00032 -0.00040 -0.00187 -0.00156 0.00213 0.00043 0.00109 -0.00078 -0.00077 -0.00116 -0.00115 -0.00029 0.00124 0.00060 -0.00014 0.00138 0.00074 -0.00154 -0.00110 -0.00091 -0.00142 -0.00045 0.00155 0.00156 -0.00041 -0.00046 -0.00011 -0.00017 -0.00154 -0.00171 0.00129 0.00160 0.00132 0.00007 -0.00014 -0.00009 0.00016 0.00094 0.00082 0.00000 0.00011 -0.00102 -0.00061 0.00005 -0.00064 0.00024 0.00001 -0.00007 0.00173 -0.00003 -0.00000 0.00003 -0.00008 0.00278 -0.00000 0.00003 -0.00062 -0.00005 -0.00081 0.00003 0.00028 -0.00007 0.00049 -0.00013 -0.00000 -0.00045 0.00002 0.00005 0.00000 -0.00008 0.00017 -0.00008 -0.00005 -0.00006 -0.00032 -0.00058 -0.00043 -0.00083 -0.00044 -0.00002 0.00119 -0.00003 0.00031 -0.00018 0.00018 0.00011 0.00004 -0.00067 0.00016 0.00003 -0.00039 -0.00002 -0.00037 0.00084 -0.00009 -0.00005 0.00008 0.00006 0.00051 0.00010 0.00045 0.00009 0.00019 -0.00021 0.00039 -0.00000 -0.00005 0.00001 0.00055 0.00023 -0.00078 0.00028 -0.00087 -0.00005 0.00021 0.00034 0.00020 -0.00056 0.00016 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2.79138 2.89068 2.75189 1.95631 1.89773 2.20029 1.94838 1.81172 1.82595 2.19125 1.85904 1.85964 1.76511 1.85998 1.95755 2.15173 1.59349 2.10512 1.77687 1.89052 1.92209 1.79298 1.88827 1.82902 1.81878 1.87036 1.80243 1.89086 1.82813 1.89772 1.76814 2.24533 1.50946 2.07472 1.90362 1.86749 2.99477 3.08953 3.08724 3.06917 3.11341 3.10322 3.27405 3.27168 3.02999 3.11030 3.10788 3.30477 -0.00479 2.04298 -2.07198 -1.92697 0.13857 2.18821 -1.01572 2.75503 -3.10672 0.66403 1.11942 -1.39301 0.03559 -0.07000 -1.64116 0.26034 0.25772 2.15923 -0.22065 1.78283 -2.14880 -0.14532 2.27183 0.01684 -2.37209 -1.79255 2.23564 -0.15329 -1.13519 0.90959 1.02183 3.08971 -0.94849 0.81502 -3.09250 -0.31147 1.69123 -1.62746 2.17347 0.27067 1.71116 -0.25350 -0.20909 -2.17375 0.03627 2.60421 -1.52730 1.91785 -1.79740 0.35428 -1.04755 0.85537 -1.43775 0.35259 2.63267 1.74380 -0.20869 -1.90453 0.07937 -0.01075 1.97315 -1.29561 2.58637 -0.42849 1.33002 -2.68797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002651 0.000611 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.360036e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1139.0745099942 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) -0.0366468985 0.000000 1.415852 0.000000 1.408262 2.303953 0.000000 1.429845 2.311562 2.292104 0.000000 2.023445 2.605812 3.158166 2.656435 0.000000 4.318305 5.143665 2.935880 4.866266 5.778474 0.000000 3.649163 4.036583 2.746895 3.597692 5.642480 3.091818 0.000000 4.110242 4.459957 2.850620 5.131252 5.476105 2.039258 3.672279 0.000000 4.115074 4.926457 3.740073 3.227175 5.712898 4.379583 2.497994 5.593389 0.000000 4.480119 4.933027 3.118857 5.021223 6.244365 1.548120 2.321160 1.942438 4.360593 0.000000 2.562564 3.448636 2.384718 1.766608 4.208591 3.948828 2.291376 4.748357 1.555963 4.009918 0.000000 4.940474 5.002216 4.028918 4.997208 6.960518 3.876992 1.558970 4.129438 3.719439 2.577912 3.784751 0.000000 2.696482 3.192605 2.667001 4.013191 2.599778 4.363130 5.336978 3.524202 6.262702 4.921032 4.839999 6.425285 0.000000 3.636127 4.432941 3.129761 4.767987 3.701508 3.718558 5.542343 3.234577 6.400735 4.659722 5.186365 6.637401 1.510933 0.000000 3.671110 4.824770 2.680898 3.597547 5.077794 2.156037 2.762421 3.777795 2.658492 2.990043 2.404478 4.115361 4.675625 4.283869 0.000000 3.684537 4.949906 2.760399 3.984491 4.596651 2.228555 3.966422 3.566600 4.054553 3.557388 3.418538 5.285530 3.806830 3.069127 1.540984 0.000000 2.726367 1.892356 2.573748 3.682566 4.250497 4.589140 3.493377 3.443444 5.279083 3.912921 4.056978 3.947140 3.690323 4.676900 4.965692 5.230637 0.000000 3.476391 3.104668 2.751946 4.166917 5.318539 3.807979 2.451714 2.909909 4.716448 2.737060 3.855075 2.535087 4.513332 5.098912 4.420315 4.982002 1.537527 0.000000 3.591324 3.849628 2.758481 4.894334 4.430254 3.244740 4.647531 1.679080 6.276192 3.484120 5.095122 5.347178 2.102036 2.120320 4.471567 3.845944 3.237777 3.484842 0.000000 3.589587 3.418999 2.722061 4.768750 4.950787 3.418968 3.800468 1.646204 5.870152 2.894018 4.785299 4.152597 3.232513 3.648921 4.633375 4.556204 2.068582 2.021828 1.658210 0.000000 4.200750 5.495222 4.002504 4.585397 3.889347 4.518163 6.092766 5.191764 5.819667 5.822446 4.885756 7.512097 3.519811 2.775792 3.847230 2.505582 6.350486 6.651607 4.635871 5.840455 0.000000 2.671873 3.937576 2.673332 3.248897 2.511685 4.093172 5.086006 4.405243 5.071889 5.092444 3.846638 6.511349 2.353434 2.237917 3.423487 2.402920 4.903301 5.373197 3.704390 4.693740 1.562148 0.000000 1.455094 2.380011 2.302326 2.391815 0.961594 4.825153 4.914843 4.569284 5.171218 5.337914 3.664921 6.244482 1.946640 2.932994 4.248116 3.727681 3.755326 4.654678 3.617553 4.194764 3.341187 1.822152 0.000000 4.604892 5.181028 3.201237 5.292058 6.158444 0.992965 3.123654 1.452457 4.899475 0.974286 4.434579 3.549942 4.538126 4.027086 3.008948 3.153694 4.271943 3.337625 3.011748 2.874615 5.304631 4.738587 5.213088 0.000000 3.361605 4.203855 2.818579 2.738110 5.082597 3.572716 1.812201 4.660896 0.962348 3.559831 0.978914 3.254378 5.384691 5.528640 2.019651 3.369528 4.457022 3.908165 5.316476 4.930520 5.235702 4.377810 4.449336 4.063887 0.000000 4.099567 4.257085 3.099954 4.304490 6.102812 3.127700 0.982353 3.307802 3.463183 1.921546 3.206167 0.962367 5.473565 5.682183 3.429839 4.466614 3.260839 1.905850 4.444734 3.352413 6.624194 5.594300 5.349067 2.845500 2.789035 0.000000 3.457420 3.956979 3.063977 4.761724 3.552186 4.047804 5.534515 3.074955 6.647194 4.693504 5.332207 6.516805 0.975672 0.971249 4.755699 3.752127 4.071343 4.672011 1.580354 3.079214 3.620025 2.773647 2.845242 4.153174 5.735611 5.566151 0.000000 4.095902 5.269464 2.997819 4.269441 5.311292 1.723278 3.446211 3.492130 3.620946 2.992337 3.300408 4.661002 4.509228 3.820302 0.970575 0.974529 5.312623 4.784734 4.179578 4.610843 3.455528 3.308354 4.427059 2.704268 2.976773 3.934055 4.411150 0.000000 3.441370 2.825670 2.907208 4.381846 5.047451 4.252958 3.348121 2.936425 5.478790 3.355232 4.428594 3.501529 4.079849 4.832663 4.992251 5.302754 0.972478 0.976049 3.084968 1.561007 6.680350 5.341202 4.443786 3.750805 4.633186 2.861618 4.245387 5.260044 0.000000 3.993209 4.098530 2.983518 5.206200 5.159915 3.025572 4.254532 1.054495 6.199463 2.863304 5.158733 4.690869 3.042251 3.058742 4.534122 4.191885 3.023860 2.904102 1.016342 1.023896 5.408926 4.473979 4.333379 2.502409 5.243274 3.860821 2.596127 4.298154 2.576943 0.000000 3.460319 4.728682 3.107026 4.014524 3.478474 3.725603 5.279175 4.271547 5.301323 4.950455 4.267526 6.660750 2.784746 2.071562 3.241224 1.895436 5.441557 5.709819 3.742780 4.888007 0.961943 0.981294 2.754915 4.454135 4.610927 5.751117 2.875442 2.867996 5.734075 4.483770 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:1.1251,-1.1221,-.7144;.8381,-1.2547,-2.0945;.161,-.2885,-.1156;1.0277,-2.4103,-.1015;3.1371,-1.0033,-.8937;-1.4547,1.3745,1.6854;-2.3536,-1.2784,.3766;-1.2585,2.1829,-.1765;-1.4138,-2.9983,1.9253;-2.5626,1.0152,.6655;-.408,-2.3566,.9264;-3.7884,-1.0808,-.2004;2.1117,1.3848,-.828;1.9238,2.2459,.3992;-.6731,-.4942,2.4239;.4527,.5555,2.4964;-.713,-.2648,-2.5363;-2.036,-.1279,-1.765;.2487,2.3559,-.896;-.9947,1.6037,-1.6947;2.9451,.808,2.5427;2.4396,.2162,1.1883;2.4231,-.5059,-.4846;-2.0325,1.7693,.9809;-1.2128,-2.1826,1.4559;-2.9136,-.6811,-.1662;1.7909,2.2672,-.5627;-.4821,.4073,2.7286;-1.484,.3191,-2.4344;-.7507,2.3842,-1.0785;2.228,.8542,1.9032; 0.5039644 0.4594277 0.4415121 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= 9.85D-05 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99508203847 -1012.99508204 1 1.009874200933e+03 -4.680457299302e+03 1.518550153234e+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= 880000000 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 84.79% of shell-pairs survive, threshold= 0.20 IRatSp=85. 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= 4.41D+01 1.13D+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= 2.71D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.29D-02 1.50D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.04D-04 1.12D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.67D-07 3.21D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.67D-10 8.71D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-13 2.38D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.32D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.019 1.834 90.350 1.018 -0.801 91.569 112.854 0.424 109.003 0.052 0.090 109.846 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19320.400S Wed Mar 13 22:26:52 2024 -24.64633 -24.64231 -24.64097 -19.17666 -19.16351 -19.16087 -19.15248 -19.14317 -19.13651 -19.13551 -19.13164 -19.11743 -6.85683 -1.20098 -1.15606 -1.15535 -1.08358 -1.05570 -1.04541 -1.04449 -1.03209 -1.02730 -1.02031 -1.01765 -1.00305 -0.58677 -0.58533 -0.57676 -0.57285 -0.57021 -0.56690 -0.54972 -0.54601 -0.53876 -0.53117 -0.52824 -0.50417 -0.50035 -0.45613 -0.44580 -0.44052 -0.43720 -0.43047 -0.41895 -0.41669 -0.41338 -0.40976 -0.39791 -0.39279 -0.38740 -0.38152 -0.37138 -0.36625 -0.35839 -0.35371 -0.34555 -0.33993 -0.33382 -0.33313 -0.33205 -0.31287 -0.02379 -0.00759 0.01473 0.01802 0.03971 0.05285 0.06531 0.07858 0.08119 0.09179 0.10288 0.10573 0.11463 0.12500 0.13279 0.13723 0.14215 0.14570 0.14989 0.15286 0.15733 0.16248 0.17106 0.17528 0.18104 0.18779 0.18882 0.20301 0.20642 0.20933 0.21500 0.21638 0.22249 0.22612 0.22777 0.22947 0.23453 0.23968 0.24113 0.25097 0.25897 0.26273 0.26514 0.27347 0.28129 0.28368 0.28769 0.29172 0.30394 0.30583 0.31038 0.31381 0.31957 0.32749 0.33383 0.33883 0.35617 0.36440 0.37998 0.39045 0.39182 0.40406 0.41820 0.42509 0.43267 0.44259 0.44768 0.45736 0.47916 0.48609 0.49334 0.50745 0.51138 0.51673 0.52000 0.53298 0.54330 0.55087 0.55646 0.55956 0.57231 0.57489 0.58815 0.59472 0.59780 0.60660 0.61662 0.62666 0.64027 0.64819 0.65179 0.66147 0.66531 0.67662 0.69941 0.76775 0.94371 0.95133 0.95768 0.96018 0.96933 0.98033 0.99225 0.99940 1.00489 1.01072 1.01824 1.02672 1.03324 1.03574 1.04942 1.05277 1.05612 1.05924 1.06762 1.07968 1.08614 1.08822 1.10490 1.11396 1.11749 1.12120 1.13739 1.15388 1.18340 1.22976 1.23621 1.24881 1.25637 1.26911 1.27704 1.28103 1.29459 1.30694 1.31165 1.32714 1.33270 1.34242 1.36344 1.37095 1.38533 1.39305 1.39497 1.40154 1.40761 1.40890 1.42935 1.43102 1.44610 1.46784 1.47918 1.49391 1.50352 1.51774 1.52485 1.52744 1.54795 1.55944 1.56943 1.58108 1.58491 1.59545 1.62040 1.63299 1.64913 1.65959 1.67781 1.69453 1.70060 1.71973 1.72783 1.73932 1.75004 1.76689 1.79311 1.81499 1.82543 1.84192 1.85703 1.87146 1.90669 1.96554 2.00025 2.01678 2.02531 2.03321 2.04877 2.09918 2.14196 2.16837 2.17956 2.18138 2.20758 2.22302 2.25098 2.27378 2.28058 2.30422 2.32108 2.32964 2.37945 2.39672 2.41068 2.43411 2.44771 2.46002 2.49311 2.50650 2.51695 2.60273 2.63266 2.65798 2.67397 2.68485 2.68803 2.71513 2.72273 2.77211 2.78295 2.80752 2.82007 2.82990 2.87019 2.94148 3.04430 3.05195 3.07231 3.08381 3.10753 3.11550 3.12012 3.12134 3.12651 3.13508 3.13777 3.14951 3.15364 3.16059 3.16302 3.20996 3.22168 3.27573 3.28059 3.29261 3.30643 3.32324 3.33340 3.35032 3.35155 3.36703 3.50919 3.52549 3.65907 3.66837 3.68750 3.69568 3.70314 3.73375 3.74818 3.78780 3.80823 3.81821 3.84330 3.84522 3.86120 3.86947 3.87284 3.89355 3.89802 3.90162 3.90749 3.91793 3.92387 3.93180 3.94280 3.96351 3.97098 3.98259 4.10111 4.23124 4.24899 4.36597 4.64791 4.71337 4.98644 4.99243 4.99784 5.00496 5.00888 5.02532 5.05445 5.09358 5.19740 5.33597 5.37770 5.38767 5.40242 5.41334 5.43517 5.46958 5.53274 5.56552 5.63646 5.63912 5.64311 5.65814 5.66519 5.69655 5.71959 5.75519 5.77344 6.32601 6.38634 6.41233 6.42558 6.53205 6.58369 6.62494 6.64331 6.69899 14.57445 49.88122 49.88689 49.89609 49.90190 49.91542 49.92983 49.94127 49.95962 49.97262 66.85011 66.85514 66.87872 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 0.836119 -0.380470 -0.379758 -0.362640 0.309020 0.424880 0.389352 0.525318 0.314305 0.335920 0.274785 0.304649 0.318947 0.315381 0.334556 0.389015 0.287962 0.356705 0.545620 0.497929 0.294825 0.343629 -0.768889 -0.703855 -0.643840 -0.739013 -0.615596 -0.689679 -0.609687 -0.814698 -0.690794 -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 0.836119 -0.380470 -0.379758 -0.362640 -0.459869 0.056945 -0.054750 -0.045012 0.018732 0.033892 0.034980 0.754170 -0.052340 -0.00000 1.89051765e-01 -1.35190545e+00 9.30295175e-01 9.60194771e+01 1.83441505e+00 9.03497333e+01 1.01793926e+00 -8.01029029e-01 9.15691391e+01 -4.4685 -0.0008 -0.0002 0.0004 1.6331 3.2514 52.7151 59.8972 70.2420 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 52.7137 59.8970 70.2417 78.6668 83.3498 92.5656 96.5650 115.0747 118.0208 132.4165 137.3413 151.7147 158.3072 163.5805 169.8677 184.0343 197.5749 205.6779 212.4922 248.0420 252.7446 286.0818 315.5705 317.7517 323.4528 329.8623 330.0332 364.1177 377.2082 401.8801 403.0933 415.9447 476.3309 487.0398 506.7261 509.0351 516.2252 528.8602 558.6108 601.6806 610.0695 674.0713 691.2292 695.2515 721.8457 734.4316 745.3771 764.1442 785.1683 818.6011 846.1297 884.6237 953.6862 964.0687 1001.4108 1010.0850 1059.0565 1066.7860 1167.0501 1384.2914 1641.2357 1644.7422 1654.6831 1690.5068 1699.4148 1717.1271 1756.3057 1812.8437 1871.7947 2244.5078 2735.3881 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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:1.0282,-1.4102,-.1933;1.181,-1.7793,-1.5516;.1633,-.3022,-.1057;.4179,-2.4956,.5094;2.9514,-1.711,.3592;-1.4781,1.9802,.7402;-2.538,-.6755,-.4359;-.4926,2.3194,-1.0126;-2.6139,-2.1682,1.5656;-2.2478,1.6243,-.5551;-1.2117,-1.9553,.9256;-3.6099,-.3414,-1.5174;2.593,.7843,-.2761;2.2391,1.908,.6699;-1.4729,.2007,1.9576;-.2066,1.0121,2.2934;.1575,-.6349,-2.6578;-1.2653,-.0909,-2.4482;1.1589,2.0492,-1.1492;.0955,1.3895,-2.2371;2.115,.7979,3.2111;1.9451,.0348,1.8586;2.292,-1.0129,.4087;-1.6777,2.3158,-.1728;-2.074,-1.5244,1.0964;-2.723,-.1144,-1.2208;2.4353,1.7471,-.2676;-1.1717,1.0946,2.1864;-.4326,.0909,-2.9238;.3136,2.2241,-1.6856;1.68,.8392,2.3541; 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/ CONF35 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 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5.336978 3.524202 6.262702 4.921032 4.839999 6.425285 0.000000 3.636127 4.432941 3.129761 4.767987 3.701508 3.718558 5.542343 3.234577 6.400735 4.659722 5.186365 6.637401 1.510933 0.000000 3.671110 4.824770 2.680898 3.597547 5.077794 2.156037 2.762421 3.777795 2.658492 2.990043 2.404478 4.115361 4.675625 4.283869 0.000000 3.684537 4.949906 2.760399 3.984491 4.596651 2.228555 3.966422 3.566600 4.054553 3.557388 3.418538 5.285530 3.806830 3.069127 1.540984 0.000000 2.726367 1.892356 2.573748 3.682566 4.250497 4.589140 3.493377 3.443444 5.279083 3.912921 4.056978 3.947140 3.690323 4.676900 4.965692 5.230637 0.000000 3.476391 3.104668 2.751946 4.166917 5.318539 3.807979 2.451714 2.909909 4.716448 2.737060 3.855075 2.535087 4.513332 5.098912 4.420315 4.982002 1.537527 0.000000 3.591324 3.849628 2.758481 4.894334 4.430254 3.244740 4.647531 1.679080 6.276192 3.484120 5.095122 5.347178 2.102036 2.120320 4.471567 3.845944 3.237777 3.484842 0.000000 3.589587 3.418999 2.722061 4.768750 4.950787 3.418968 3.800468 1.646204 5.870152 2.894018 4.785299 4.152597 3.232513 3.648921 4.633375 4.556204 2.068582 2.021828 1.658210 0.000000 4.200750 5.495222 4.002504 4.585397 3.889347 4.518163 6.092766 5.191764 5.819667 5.822446 4.885756 7.512097 3.519811 2.775792 3.847230 2.505582 6.350486 6.651607 4.635871 5.840455 0.000000 2.671873 3.937576 2.673332 3.248897 2.511685 4.093172 5.086006 4.405243 5.071889 5.092444 3.846638 6.511349 2.353434 2.237917 3.423487 2.402920 4.903301 5.373197 3.704390 4.693740 1.562148 0.000000 1.455094 2.380011 2.302326 2.391815 0.961594 4.825153 4.914843 4.569284 5.171218 5.337914 3.664921 6.244482 1.946640 2.932994 4.248116 3.727681 3.755326 4.654678 3.617553 4.194764 3.341187 1.822152 0.000000 4.604892 5.181028 3.201237 5.292058 6.158444 0.992965 3.123654 1.452457 4.899475 0.974286 4.434579 3.549942 4.538126 4.027086 3.008948 3.153694 4.271943 3.337625 3.011748 2.874615 5.304631 4.738587 5.213088 0.000000 3.361605 4.203855 2.818579 2.738110 5.082597 3.572716 1.812201 4.660896 0.962348 3.559831 0.978914 3.254378 5.384691 5.528640 2.019651 3.369528 4.457022 3.908165 5.316476 4.930520 5.235702 4.377810 4.449336 4.063887 0.000000 4.099567 4.257085 3.099954 4.304490 6.102812 3.127700 0.982353 3.307802 3.463183 1.921546 3.206167 0.962367 5.473565 5.682183 3.429839 4.466614 3.260839 1.905850 4.444734 3.352413 6.624194 5.594300 5.349067 2.845500 2.789035 0.000000 3.457420 3.956979 3.063977 4.761724 3.552186 4.047804 5.534515 3.074955 6.647194 4.693504 5.332207 6.516805 0.975672 0.971249 4.755699 3.752127 4.071343 4.672011 1.580354 3.079214 3.620025 2.773647 2.845242 4.153174 5.735611 5.566151 0.000000 4.095902 5.269464 2.997819 4.269441 5.311292 1.723278 3.446211 3.492130 3.620946 2.992337 3.300408 4.661002 4.509228 3.820302 0.970575 0.974529 5.312623 4.784734 4.179578 4.610843 3.455528 3.308354 4.427059 2.704268 2.976773 3.934055 4.411150 0.000000 3.441370 2.825670 2.907208 4.381846 5.047451 4.252958 3.348121 2.936425 5.478790 3.355232 4.428594 3.501529 4.079849 4.832663 4.992251 5.302754 0.972478 0.976049 3.084968 1.561007 6.680350 5.341202 4.443786 3.750805 4.633186 2.861618 4.245387 5.260044 0.000000 3.993209 4.098530 2.983518 5.206200 5.159915 3.025572 4.254532 1.054495 6.199463 2.863304 5.158733 4.690869 3.042251 3.058742 4.534122 4.191885 3.023860 2.904102 1.016342 1.023896 5.408926 4.473979 4.333379 2.502409 5.243274 3.860821 2.596127 4.298154 2.576943 0.000000 3.460319 4.728682 3.107026 4.014524 3.478474 3.725603 5.279175 4.271547 5.301323 4.950455 4.267526 6.660750 2.784746 2.071562 3.241224 1.895436 5.441557 5.709819 3.742780 4.888007 0.961943 0.981294 2.754915 4.454135 4.610927 5.751117 2.875442 2.867996 5.734075 4.483770 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:1.1251,-1.1221,-.7144;.8381,-1.2547,-2.0945;.161,-.2885,-.1156;1.0277,-2.4103,-.1015;3.1371,-1.0033,-.8937;-1.4547,1.3745,1.6854;-2.3536,-1.2784,.3766;-1.2585,2.1829,-.1765;-1.4138,-2.9983,1.9253;-2.5626,1.0152,.6655;-.408,-2.3566,.9264;-3.7884,-1.0808,-.2004;2.1117,1.3848,-.828;1.9238,2.2459,.3992;-.6731,-.4942,2.4239;.4527,.5555,2.4964;-.713,-.2648,-2.5363;-2.036,-.1279,-1.765;.2487,2.3559,-.896;-.9947,1.6037,-1.6947;2.9451,.808,2.5427;2.4396,.2162,1.1883;2.4231,-.5059,-.4846;-2.0325,1.7693,.9809;-1.2128,-2.1826,1.4559;-2.9136,-.6811,-.1662;1.7909,2.2672,-.5627;-.4821,.4073,2.7286;-1.484,.3191,-2.4344;-.7507,2.3842,-1.0785;2.228,.8542,1.9032; 0.5039644 0.4594277 0.4415121 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= 9.85D-05 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99508203849 -1012.99508204 1 1.009874204698e+03 -4.680457300011e+03 1.518550150179e+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. PT160.200S Wed Mar 13 22:27:13 2024 -24.64633 -24.64231 -24.64097 -19.17666 -19.16351 -19.16087 -19.15248 -19.14317 -19.13651 -19.13551 -19.13164 -19.11743 -6.85683 -1.20098 -1.15606 -1.15535 -1.08358 -1.05570 -1.04541 -1.04449 -1.03209 -1.02730 -1.02031 -1.01765 -1.00305 -0.58677 -0.58533 -0.57676 -0.57285 -0.57021 -0.56690 -0.54972 -0.54601 -0.53876 -0.53117 -0.52824 -0.50417 -0.50035 -0.45613 -0.44580 -0.44052 -0.43720 -0.43047 -0.41895 -0.41669 -0.41338 -0.40976 -0.39791 -0.39279 -0.38740 -0.38152 -0.37138 -0.36625 -0.35839 -0.35371 -0.34555 -0.33993 -0.33382 -0.33313 -0.33205 -0.31287 -0.02379 -0.00759 0.01473 0.01802 0.03971 0.05285 0.06531 0.07858 0.08119 0.09179 0.10288 0.10573 0.11463 0.12500 0.13279 0.13723 0.14215 0.14570 0.14989 0.15286 0.15733 0.16248 0.17106 0.17528 0.18104 0.18779 0.18882 0.20301 0.20642 0.20933 0.21500 0.21638 0.22249 0.22612 0.22777 0.22947 0.23453 0.23968 0.24113 0.25097 0.25897 0.26273 0.26514 0.27347 0.28129 0.28368 0.28769 0.29172 0.30394 0.30583 0.31038 0.31381 0.31957 0.32749 0.33383 0.33883 0.35617 0.36440 0.37998 0.39045 0.39182 0.40406 0.41820 0.42509 0.43267 0.44259 0.44768 0.45736 0.47916 0.48609 0.49334 0.50745 0.51138 0.51673 0.52000 0.53298 0.54330 0.55087 0.55646 0.55956 0.57231 0.57489 0.58815 0.59472 0.59780 0.60660 0.61662 0.62666 0.64027 0.64819 0.65179 0.66147 0.66531 0.67662 0.69941 0.76775 0.94371 0.95133 0.95768 0.96018 0.96933 0.98033 0.99225 0.99940 1.00489 1.01072 1.01824 1.02672 1.03324 1.03574 1.04942 1.05277 1.05612 1.05924 1.06762 1.07968 1.08614 1.08822 1.10490 1.11396 1.11749 1.12120 1.13739 1.15388 1.18340 1.22976 1.23621 1.24881 1.25637 1.26911 1.27704 1.28103 1.29459 1.30694 1.31165 1.32714 1.33270 1.34242 1.36344 1.37095 1.38533 1.39305 1.39497 1.40154 1.40761 1.40890 1.42935 1.43102 1.44610 1.46784 1.47918 1.49391 1.50352 1.51774 1.52485 1.52744 1.54795 1.55944 1.56943 1.58108 1.58491 1.59545 1.62040 1.63299 1.64913 1.65959 1.67781 1.69453 1.70060 1.71973 1.72783 1.73932 1.75004 1.76689 1.79311 1.81499 1.82543 1.84192 1.85703 1.87146 1.90669 1.96554 2.00025 2.01678 2.02531 2.03321 2.04877 2.09918 2.14196 2.16837 2.17956 2.18138 2.20758 2.22302 2.25098 2.27378 2.28058 2.30422 2.32108 2.32964 2.37945 2.39672 2.41068 2.43411 2.44771 2.46002 2.49311 2.50650 2.51695 2.60273 2.63266 2.65798 2.67397 2.68485 2.68803 2.71513 2.72273 2.77211 2.78295 2.80752 2.82007 2.82990 2.87019 2.94148 3.04430 3.05195 3.07231 3.08381 3.10753 3.11550 3.12012 3.12134 3.12651 3.13508 3.13777 3.14951 3.15364 3.16059 3.16302 3.20996 3.22168 3.27573 3.28059 3.29261 3.30643 3.32324 3.33340 3.35032 3.35155 3.36703 3.50919 3.52549 3.65907 3.66837 3.68750 3.69568 3.70314 3.73375 3.74818 3.78780 3.80823 3.81821 3.84330 3.84522 3.86120 3.86947 3.87284 3.89355 3.89802 3.90162 3.90749 3.91793 3.92387 3.93180 3.94280 3.96351 3.97098 3.98259 4.10111 4.23124 4.24899 4.36597 4.64791 4.71337 4.98644 4.99243 4.99784 5.00496 5.00888 5.02532 5.05445 5.09358 5.19740 5.33597 5.37770 5.38767 5.40242 5.41334 5.43517 5.46958 5.53274 5.56552 5.63646 5.63912 5.64311 5.65814 5.66519 5.69655 5.71959 5.75519 5.77344 6.32601 6.38634 6.41233 6.42558 6.53205 6.58369 6.62494 6.64331 6.69899 14.57445 49.88122 49.88689 49.89609 49.90190 49.91542 49.92983 49.94127 49.95962 49.97262 66.85011 66.85514 66.87872 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 0.836119 -0.380470 -0.379758 -0.362640 0.309020 0.424880 0.389352 0.525319 0.314305 0.335920 0.274785 0.304649 0.318947 0.315381 0.334556 0.389015 0.287962 0.356705 0.545620 0.497929 0.294825 0.343629 -0.768889 -0.703855 -0.643840 -0.739013 -0.615595 -0.689679 -0.609688 -0.814698 -0.690794 -0.00000 0.4805 -3.4362 2.3646 4.1988 -60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500 17.4877 -5.9045 -11.5832 10.9202 4.6170 -5.3500 2.2243 -48.2535 6.8528 -18.1580 -42.7871 16.6214 32.0875 -18.2959 28.1552 18.7134 -1055.3925 -1189.1675 -1245.7341 62.2874 52.8212 73.6245 -43.7506 35.7010 -31.8910 -439.7124 -384.1165 -362.5687 18.6103 -4.0058 49.8188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995082 RMSD=2.030e-09 Dipole=-0.468011,-1.1320514,1.108271 Quadrupole=11.9601324,-8.7965729,-3.1635595,5.9487981,8.1778335,-2.6979934 PG=C01 [X(B1F3H18O9)] 0 1.0282486653 -1.4101522367 -0.193308066 0 1.1810336095 -1.7793012197 -1.5516237954 0 0.1633391413 -0.3022478474 -0.105660431 0 0.4179088165 -2.49555636 0.5094286544 0 2.951398644 -1.7110069539 0.3592398579 0 -1.4781240136 1.9801962696 0.7401772386 0 -2.5379601182 -0.6755244411 -0.4359328514 0 -0.4926346936 2.3194219894 -1.0126228271 0 -2.6139320022 -2.1682249566 1.5655785896 0 -2.2477906687 1.6243432789 -0.5550673685 0 -1.2117484945 -1.9552706145 0.9256162825 0 -3.6099354449 -0.3413820759 -1.5174151356 0 2.5929866776 0.784329786 -0.2761205181 0 2.2390694841 1.9080002173 0.6699377769 0 -1.4729169777 0.2007441982 1.9575597129 0 -0.2066009483 1.0120975383 2.2933900562 0 0.1574574831 -0.634902297 -2.6578137092 0 -1.2652598932 -0.0908989981 -2.4482325064 0 1.1589193931 2.0491667358 -1.1491565859 0 0.0954902565 1.3894958236 -2.2370958849 0 2.1150231494 0.7978998349 3.2110611912 0 1.9451134019 0.0347933797 1.8586173962 0 2.292001969 -1.0128550376 0.408673154 0 -1.6776783962 2.3157791024 -0.1728082973 0 -2.0739876053 -1.524417882 1.0964451362 0 -2.7230065045 -0.1144376381 -1.2207620216 0 2.4352910582 1.7471357372 -0.267582578 0 -1.1717182357 1.0945785301 2.1863734442 0 -0.4325528769 0.0909255932 -2.9238491326 0 0.3135916971 2.2241407882 -1.685586343 0 1.6799574269 0.8392217556 2.3541215612 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:1.0282,-1.4102,-.1933;1.181,-1.7793,-1.5516;.1633,-.3022,-.1057;.4179,-2.4956,.5094;2.9514,-1.711,.3592;-1.4781,1.9802,.7402;-2.538,-.6755,-.4359;-.4926,2.3194,-1.0126;-2.6139,-2.1682,1.5656;-2.2478,1.6243,-.5551;-1.2117,-1.9553,.9256;-3.6099,-.3414,-1.5174;2.593,.7843,-.2761;2.2391,1.908,.6699;-1.4729,.2007,1.9576;-.2066,1.0121,2.2934;.1575,-.6349,-2.6578;-1.2653,-.0909,-2.4482;1.1589,2.0492,-1.1492;.0955,1.3895,-2.2371;2.115,.7979,3.2111;1.9451,.0348,1.8586;2.292,-1.0129,.4087;-1.6777,2.3158,-.1728;-2.074,-1.5244,1.0964;-2.723,-.1144,-1.2208;2.4353,1.7471,-.2676;-1.1717,1.0946,2.1864;-.4326,.0909,-2.9238;.3136,2.2241,-1.6856;1.68,.8392,2.3541; 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/ CONF35 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 1139.0745099942 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) -0.0366468985 0.000000 1.415852 0.000000 1.408262 2.303953 0.000000 1.429845 2.311562 2.292104 0.000000 2.023445 2.605812 3.158166 2.656435 0.000000 4.318305 5.143665 2.935880 4.866266 5.778474 0.000000 3.649163 4.036583 2.746895 3.597692 5.642480 3.091818 0.000000 4.110242 4.459957 2.850620 5.131252 5.476105 2.039258 3.672279 0.000000 4.115074 4.926457 3.740073 3.227175 5.712898 4.379583 2.497994 5.593389 0.000000 4.480119 4.933027 3.118857 5.021223 6.244365 1.548120 2.321160 1.942438 4.360593 0.000000 2.562564 3.448636 2.384718 1.766608 4.208591 3.948828 2.291376 4.748357 1.555963 4.009918 0.000000 4.940474 5.002216 4.028918 4.997208 6.960518 3.876992 1.558970 4.129438 3.719439 2.577912 3.784751 0.000000 2.696482 3.192605 2.667001 4.013191 2.599778 4.363130 5.336978 3.524202 6.262702 4.921032 4.839999 6.425285 0.000000 3.636127 4.432941 3.129761 4.767987 3.701508 3.718558 5.542343 3.234577 6.400735 4.659722 5.186365 6.637401 1.510933 0.000000 3.671110 4.824770 2.680898 3.597547 5.077794 2.156037 2.762421 3.777795 2.658492 2.990043 2.404478 4.115361 4.675625 4.283869 0.000000 3.684537 4.949906 2.760399 3.984491 4.596651 2.228555 3.966422 3.566600 4.054553 3.557388 3.418538 5.285530 3.806830 3.069127 1.540984 0.000000 2.726367 1.892356 2.573748 3.682566 4.250497 4.589140 3.493377 3.443444 5.279083 3.912921 4.056978 3.947140 3.690323 4.676900 4.965692 5.230637 0.000000 3.476391 3.104668 2.751946 4.166917 5.318539 3.807979 2.451714 2.909909 4.716448 2.737060 3.855075 2.535087 4.513332 5.098912 4.420315 4.982002 1.537527 0.000000 3.591324 3.849628 2.758481 4.894334 4.430254 3.244740 4.647531 1.679080 6.276192 3.484120 5.095122 5.347178 2.102036 2.120320 4.471567 3.845944 3.237777 3.484842 0.000000 3.589587 3.418999 2.722061 4.768750 4.950787 3.418968 3.800468 1.646204 5.870152 2.894018 4.785299 4.152597 3.232513 3.648921 4.633375 4.556204 2.068582 2.021828 1.658210 0.000000 4.200750 5.495222 4.002504 4.585397 3.889347 4.518163 6.092766 5.191764 5.819667 5.822446 4.885756 7.512097 3.519811 2.775792 3.847230 2.505582 6.350486 6.651607 4.635871 5.840455 0.000000 2.671873 3.937576 2.673332 3.248897 2.511685 4.093172 5.086006 4.405243 5.071889 5.092444 3.846638 6.511349 2.353434 2.237917 3.423487 2.402920 4.903301 5.373197 3.704390 4.693740 1.562148 0.000000 1.455094 2.380011 2.302326 2.391815 0.961594 4.825153 4.914843 4.569284 5.171218 5.337914 3.664921 6.244482 1.946640 2.932994 4.248116 3.727681 3.755326 4.654678 3.617553 4.194764 3.341187 1.822152 0.000000 4.604892 5.181028 3.201237 5.292058 6.158444 0.992965 3.123654 1.452457 4.899475 0.974286 4.434579 3.549942 4.538126 4.027086 3.008948 3.153694 4.271943 3.337625 3.011748 2.874615 5.304631 4.738587 5.213088 0.000000 3.361605 4.203855 2.818579 2.738110 5.082597 3.572716 1.812201 4.660896 0.962348 3.559831 0.978914 3.254378 5.384691 5.528640 2.019651 3.369528 4.457022 3.908165 5.316476 4.930520 5.235702 4.377810 4.449336 4.063887 0.000000 4.099567 4.257085 3.099954 4.304490 6.102812 3.127700 0.982353 3.307802 3.463183 1.921546 3.206167 0.962367 5.473565 5.682183 3.429839 4.466614 3.260839 1.905850 4.444734 3.352413 6.624194 5.594300 5.349067 2.845500 2.789035 0.000000 3.457420 3.956979 3.063977 4.761724 3.552186 4.047804 5.534515 3.074955 6.647194 4.693504 5.332207 6.516805 0.975672 0.971249 4.755699 3.752127 4.071343 4.672011 1.580354 3.079214 3.620025 2.773647 2.845242 4.153174 5.735611 5.566151 0.000000 4.095902 5.269464 2.997819 4.269441 5.311292 1.723278 3.446211 3.492130 3.620946 2.992337 3.300408 4.661002 4.509228 3.820302 0.970575 0.974529 5.312623 4.784734 4.179578 4.610843 3.455528 3.308354 4.427059 2.704268 2.976773 3.934055 4.411150 0.000000 3.441370 2.825670 2.907208 4.381846 5.047451 4.252958 3.348121 2.936425 5.478790 3.355232 4.428594 3.501529 4.079849 4.832663 4.992251 5.302754 0.972478 0.976049 3.084968 1.561007 6.680350 5.341202 4.443786 3.750805 4.633186 2.861618 4.245387 5.260044 0.000000 3.993209 4.098530 2.983518 5.206200 5.159915 3.025572 4.254532 1.054495 6.199463 2.863304 5.158733 4.690869 3.042251 3.058742 4.534122 4.191885 3.023860 2.904102 1.016342 1.023896 5.408926 4.473979 4.333379 2.502409 5.243274 3.860821 2.596127 4.298154 2.576943 0.000000 3.460319 4.728682 3.107026 4.014524 3.478474 3.725603 5.279175 4.271547 5.301323 4.950455 4.267526 6.660750 2.784746 2.071562 3.241224 1.895436 5.441557 5.709819 3.742780 4.888007 0.961943 0.981294 2.754915 4.454135 4.610927 5.751117 2.875442 2.867996 5.734075 4.483770 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:1.1251,-1.1221,-.7144;.8381,-1.2547,-2.0945;.161,-.2885,-.1156;1.0277,-2.4103,-.1015;3.1371,-1.0033,-.8937;-1.4547,1.3745,1.6854;-2.3536,-1.2784,.3766;-1.2585,2.1829,-.1765;-1.4138,-2.9983,1.9253;-2.5626,1.0152,.6655;-.408,-2.3566,.9264;-3.7884,-1.0808,-.2004;2.1117,1.3848,-.828;1.9238,2.2459,.3992;-.6731,-.4942,2.4239;.4527,.5555,2.4964;-.713,-.2648,-2.5363;-2.036,-.1279,-1.765;.2487,2.3559,-.896;-.9947,1.6037,-1.6947;2.9451,.808,2.5427;2.4396,.2162,1.1883;2.4231,-.5059,-.4846;-2.0325,1.7693,.9809;-1.2128,-2.1826,1.4559;-2.9136,-.6811,-.1662;1.7909,2.2672,-.5627;-.4821,.4073,2.7286;-1.484,.3191,-2.4344;-.7507,2.3842,-1.0785;2.228,.8542,1.9032; 0.5039644 0.4594277 0.4415121 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= 9.85D-05 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99508203849 -1012.99508204 1 1.009874204698e+03 -4.680457300011e+03 1.518550150179e+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. PT7206.900S Wed Mar 13 22:44:22 2024 -24.64633 -24.64231 -24.64097 -19.17666 -19.16351 -19.16087 -19.15248 -19.14317 -19.13651 -19.13551 -19.13164 -19.11743 -6.85683 -1.20098 -1.15606 -1.15535 -1.08358 -1.05570 -1.04541 -1.04449 -1.03209 -1.02730 -1.02031 -1.01765 -1.00305 -0.58677 -0.58533 -0.57676 -0.57285 -0.57021 -0.56690 -0.54972 -0.54601 -0.53876 -0.53117 -0.52824 -0.50417 -0.50035 -0.45613 -0.44580 -0.44052 -0.43720 -0.43047 -0.41895 -0.41669 -0.41338 -0.40976 -0.39791 -0.39279 -0.38740 -0.38152 -0.37138 -0.36625 -0.35839 -0.35371 -0.34555 -0.33993 -0.33382 -0.33313 -0.33205 -0.31287 -0.02379 -0.00759 0.01473 0.01802 0.03971 0.05285 0.06531 0.07858 0.08119 0.09179 0.10288 0.10573 0.11463 0.12500 0.13279 0.13723 0.14215 0.14570 0.14989 0.15286 0.15733 0.16248 0.17106 0.17528 0.18104 0.18779 0.18882 0.20301 0.20642 0.20933 0.21500 0.21638 0.22249 0.22612 0.22777 0.22947 0.23453 0.23968 0.24113 0.25097 0.25897 0.26273 0.26514 0.27347 0.28129 0.28368 0.28769 0.29172 0.30394 0.30583 0.31038 0.31381 0.31957 0.32749 0.33383 0.33883 0.35617 0.36440 0.37998 0.39045 0.39182 0.40406 0.41820 0.42509 0.43267 0.44259 0.44768 0.45736 0.47916 0.48609 0.49334 0.50745 0.51138 0.51673 0.52000 0.53298 0.54330 0.55087 0.55646 0.55956 0.57231 0.57489 0.58815 0.59472 0.59780 0.60660 0.61662 0.62666 0.64027 0.64819 0.65179 0.66147 0.66531 0.67662 0.69941 0.76775 0.94371 0.95133 0.95768 0.96018 0.96933 0.98033 0.99225 0.99940 1.00489 1.01072 1.01824 1.02672 1.03324 1.03574 1.04942 1.05277 1.05612 1.05924 1.06762 1.07968 1.08614 1.08822 1.10490 1.11396 1.11749 1.12120 1.13739 1.15388 1.18340 1.22976 1.23621 1.24881 1.25637 1.26911 1.27704 1.28103 1.29459 1.30694 1.31165 1.32714 1.33270 1.34242 1.36344 1.37095 1.38533 1.39305 1.39497 1.40154 1.40761 1.40890 1.42935 1.43102 1.44610 1.46784 1.47918 1.49391 1.50352 1.51774 1.52485 1.52744 1.54795 1.55944 1.56943 1.58108 1.58491 1.59545 1.62040 1.63299 1.64913 1.65959 1.67781 1.69453 1.70060 1.71973 1.72783 1.73932 1.75004 1.76689 1.79311 1.81499 1.82543 1.84192 1.85703 1.87146 1.90669 1.96554 2.00025 2.01678 2.02531 2.03321 2.04877 2.09918 2.14196 2.16837 2.17956 2.18138 2.20758 2.22302 2.25098 2.27378 2.28058 2.30422 2.32108 2.32964 2.37945 2.39672 2.41068 2.43411 2.44771 2.46002 2.49311 2.50650 2.51695 2.60273 2.63266 2.65798 2.67397 2.68485 2.68803 2.71513 2.72273 2.77211 2.78295 2.80752 2.82007 2.82990 2.87019 2.94148 3.04430 3.05195 3.07231 3.08381 3.10753 3.11550 3.12012 3.12134 3.12651 3.13508 3.13777 3.14951 3.15364 3.16059 3.16302 3.20996 3.22168 3.27573 3.28059 3.29261 3.30643 3.32324 3.33340 3.35032 3.35155 3.36703 3.50919 3.52549 3.65907 3.66837 3.68750 3.69568 3.70314 3.73375 3.74818 3.78780 3.80823 3.81821 3.84330 3.84522 3.86120 3.86947 3.87284 3.89355 3.89802 3.90162 3.90749 3.91793 3.92387 3.93180 3.94280 3.96351 3.97098 3.98259 4.10111 4.23124 4.24899 4.36597 4.64791 4.71337 4.98644 4.99243 4.99784 5.00496 5.00888 5.02532 5.05445 5.09358 5.19740 5.33597 5.37770 5.38767 5.40242 5.41334 5.43517 5.46958 5.53274 5.56552 5.63646 5.63912 5.64311 5.65814 5.66519 5.69655 5.71959 5.75519 5.77344 6.32601 6.38634 6.41233 6.42558 6.53205 6.58369 6.62494 6.64331 6.69899 14.57445 49.88122 49.88689 49.89609 49.90190 49.91542 49.92983 49.94127 49.95962 49.97262 66.85011 66.85514 66.87872 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 0.836119 -0.380470 -0.379758 -0.362640 0.309020 0.424880 0.389352 0.525319 0.314305 0.335920 0.274785 0.304649 0.318947 0.315381 0.334556 0.389015 0.287962 0.356705 0.545620 0.497929 0.294825 0.343629 -0.768889 -0.703855 -0.643840 -0.739013 -0.615595 -0.689679 -0.609688 -0.814698 -0.690794 -0.00000 0.4805 -3.4362 2.3646 4.1988 -60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500 17.4877 -5.9045 -11.5832 10.9202 4.6170 -5.3500 2.2243 -48.2535 6.8528 -18.1580 -42.7871 16.6214 32.0875 -18.2959 28.1552 18.7134 -1055.3925 -1189.1675 -1245.7341 62.2874 52.8212 73.6245 -43.7506 35.7010 -31.8910 -439.7124 -384.1165 -362.5687 18.6103 -4.0058 49.8188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995082 RMSD=2.029e-09 Dipole=-0.468011,-1.1320514,1.108271 Quadrupole=11.9601324,-8.7965729,-3.1635595,5.9487981,8.1778335,-2.6979934 PG=C01 [X(B1F3H18O9)] 0 1.0282486653 -1.4101522367 -0.193308066 0 1.1810336095 -1.7793012197 -1.5516237954 0 0.1633391413 -0.3022478474 -0.105660431 0 0.4179088165 -2.49555636 0.5094286544 0 2.951398644 -1.7110069539 0.3592398579 0 -1.4781240136 1.9801962696 0.7401772386 0 -2.5379601182 -0.6755244411 -0.4359328514 0 -0.4926346936 2.3194219894 -1.0126228271 0 -2.6139320022 -2.1682249566 1.5655785896 0 -2.2477906687 1.6243432789 -0.5550673685 0 -1.2117484945 -1.9552706145 0.9256162825 0 -3.6099354449 -0.3413820759 -1.5174151356 0 2.5929866776 0.784329786 -0.2761205181 0 2.2390694841 1.9080002173 0.6699377769 0 -1.4729169777 0.2007441982 1.9575597129 0 -0.2066009483 1.0120975383 2.2933900562 0 0.1574574831 -0.634902297 -2.6578137092 0 -1.2652598932 -0.0908989981 -2.4482325064 0 1.1589193931 2.0491667358 -1.1491565859 0 0.0954902565 1.3894958236 -2.2370958849 0 2.1150231494 0.7978998349 3.2110611912 0 1.9451134019 0.0347933797 1.8586173962 0 2.292001969 -1.0128550376 0.408673154 0 -1.6776783962 2.3157791024 -0.1728082973 0 -2.0739876053 -1.524417882 1.0964451362 0 -2.7230065045 -0.1144376381 -1.2207620216 0 2.4352910582 1.7471357372 -0.267582578 0 -1.1717182357 1.0945785301 2.1863734442 0 -0.4325528769 0.0909255932 -2.9238491326 0 0.3135916971 2.2241407882 -1.685586343 0 1.6799574269 0.8392217556 2.3541215612 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:1.0282,-1.4102,-.1933;1.181,-1.7793,-1.5516;.1633,-.3022,-.1057;.4179,-2.4956,.5094;2.9514,-1.711,.3592;-1.4781,1.9802,.7402;-2.538,-.6755,-.4359;-.4926,2.3194,-1.0126;-2.6139,-2.1682,1.5656;-2.2478,1.6243,-.5551;-1.2117,-1.9553,.9256;-3.6099,-.3414,-1.5174;2.593,.7843,-.2761;2.2391,1.908,.6699;-1.4729,.2007,1.9576;-.2066,1.0121,2.2934;.1575,-.6349,-2.6578;-1.2653,-.0909,-2.4482;1.1589,2.0492,-1.1492;.0955,1.3895,-2.2371;2.115,.7979,3.2111;1.9451,.0348,1.8586;2.292,-1.0129,.4087;-1.6777,2.3158,-.1728;-2.074,-1.5244,1.0964;-2.723,-.1144,-1.2208;2.4353,1.7471,-.2676;-1.1717,1.0946,2.1864;-.4326,.0909,-2.9238;.3136,2.2241,-1.6856;1.68,.8392,2.3541; 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/ CONF35 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 1139.0745099942 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) -0.0366468985 0.000000 1.415852 0.000000 1.408262 2.303953 0.000000 1.429845 2.311562 2.292104 0.000000 2.023445 2.605812 3.158166 2.656435 0.000000 4.318305 5.143665 2.935880 4.866266 5.778474 0.000000 3.649163 4.036583 2.746895 3.597692 5.642480 3.091818 0.000000 4.110242 4.459957 2.850620 5.131252 5.476105 2.039258 3.672279 0.000000 4.115074 4.926457 3.740073 3.227175 5.712898 4.379583 2.497994 5.593389 0.000000 4.480119 4.933027 3.118857 5.021223 6.244365 1.548120 2.321160 1.942438 4.360593 0.000000 2.562564 3.448636 2.384718 1.766608 4.208591 3.948828 2.291376 4.748357 1.555963 4.009918 0.000000 4.940474 5.002216 4.028918 4.997208 6.960518 3.876992 1.558970 4.129438 3.719439 2.577912 3.784751 0.000000 2.696482 3.192605 2.667001 4.013191 2.599778 4.363130 5.336978 3.524202 6.262702 4.921032 4.839999 6.425285 0.000000 3.636127 4.432941 3.129761 4.767987 3.701508 3.718558 5.542343 3.234577 6.400735 4.659722 5.186365 6.637401 1.510933 0.000000 3.671110 4.824770 2.680898 3.597547 5.077794 2.156037 2.762421 3.777795 2.658492 2.990043 2.404478 4.115361 4.675625 4.283869 0.000000 3.684537 4.949906 2.760399 3.984491 4.596651 2.228555 3.966422 3.566600 4.054553 3.557388 3.418538 5.285530 3.806830 3.069127 1.540984 0.000000 2.726367 1.892356 2.573748 3.682566 4.250497 4.589140 3.493377 3.443444 5.279083 3.912921 4.056978 3.947140 3.690323 4.676900 4.965692 5.230637 0.000000 3.476391 3.104668 2.751946 4.166917 5.318539 3.807979 2.451714 2.909909 4.716448 2.737060 3.855075 2.535087 4.513332 5.098912 4.420315 4.982002 1.537527 0.000000 3.591324 3.849628 2.758481 4.894334 4.430254 3.244740 4.647531 1.679080 6.276192 3.484120 5.095122 5.347178 2.102036 2.120320 4.471567 3.845944 3.237777 3.484842 0.000000 3.589587 3.418999 2.722061 4.768750 4.950787 3.418968 3.800468 1.646204 5.870152 2.894018 4.785299 4.152597 3.232513 3.648921 4.633375 4.556204 2.068582 2.021828 1.658210 0.000000 4.200750 5.495222 4.002504 4.585397 3.889347 4.518163 6.092766 5.191764 5.819667 5.822446 4.885756 7.512097 3.519811 2.775792 3.847230 2.505582 6.350486 6.651607 4.635871 5.840455 0.000000 2.671873 3.937576 2.673332 3.248897 2.511685 4.093172 5.086006 4.405243 5.071889 5.092444 3.846638 6.511349 2.353434 2.237917 3.423487 2.402920 4.903301 5.373197 3.704390 4.693740 1.562148 0.000000 1.455094 2.380011 2.302326 2.391815 0.961594 4.825153 4.914843 4.569284 5.171218 5.337914 3.664921 6.244482 1.946640 2.932994 4.248116 3.727681 3.755326 4.654678 3.617553 4.194764 3.341187 1.822152 0.000000 4.604892 5.181028 3.201237 5.292058 6.158444 0.992965 3.123654 1.452457 4.899475 0.974286 4.434579 3.549942 4.538126 4.027086 3.008948 3.153694 4.271943 3.337625 3.011748 2.874615 5.304631 4.738587 5.213088 0.000000 3.361605 4.203855 2.818579 2.738110 5.082597 3.572716 1.812201 4.660896 0.962348 3.559831 0.978914 3.254378 5.384691 5.528640 2.019651 3.369528 4.457022 3.908165 5.316476 4.930520 5.235702 4.377810 4.449336 4.063887 0.000000 4.099567 4.257085 3.099954 4.304490 6.102812 3.127700 0.982353 3.307802 3.463183 1.921546 3.206167 0.962367 5.473565 5.682183 3.429839 4.466614 3.260839 1.905850 4.444734 3.352413 6.624194 5.594300 5.349067 2.845500 2.789035 0.000000 3.457420 3.956979 3.063977 4.761724 3.552186 4.047804 5.534515 3.074955 6.647194 4.693504 5.332207 6.516805 0.975672 0.971249 4.755699 3.752127 4.071343 4.672011 1.580354 3.079214 3.620025 2.773647 2.845242 4.153174 5.735611 5.566151 0.000000 4.095902 5.269464 2.997819 4.269441 5.311292 1.723278 3.446211 3.492130 3.620946 2.992337 3.300408 4.661002 4.509228 3.820302 0.970575 0.974529 5.312623 4.784734 4.179578 4.610843 3.455528 3.308354 4.427059 2.704268 2.976773 3.934055 4.411150 0.000000 3.441370 2.825670 2.907208 4.381846 5.047451 4.252958 3.348121 2.936425 5.478790 3.355232 4.428594 3.501529 4.079849 4.832663 4.992251 5.302754 0.972478 0.976049 3.084968 1.561007 6.680350 5.341202 4.443786 3.750805 4.633186 2.861618 4.245387 5.260044 0.000000 3.993209 4.098530 2.983518 5.206200 5.159915 3.025572 4.254532 1.054495 6.199463 2.863304 5.158733 4.690869 3.042251 3.058742 4.534122 4.191885 3.023860 2.904102 1.016342 1.023896 5.408926 4.473979 4.333379 2.502409 5.243274 3.860821 2.596127 4.298154 2.576943 0.000000 3.460319 4.728682 3.107026 4.014524 3.478474 3.725603 5.279175 4.271547 5.301323 4.950455 4.267526 6.660750 2.784746 2.071562 3.241224 1.895436 5.441557 5.709819 3.742780 4.888007 0.961943 0.981294 2.754915 4.454135 4.610927 5.751117 2.875442 2.867996 5.734075 4.483770 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:1.1251,-1.1221,-.7144;.8381,-1.2547,-2.0945;.161,-.2885,-.1156;1.0277,-2.4103,-.1015;3.1371,-1.0033,-.8937;-1.4547,1.3745,1.6854;-2.3536,-1.2784,.3766;-1.2585,2.1829,-.1765;-1.4138,-2.9983,1.9253;-2.5626,1.0152,.6655;-.408,-2.3566,.9264;-3.7884,-1.0808,-.2004;2.1117,1.3848,-.828;1.9238,2.2459,.3992;-.6731,-.4942,2.4239;.4527,.5555,2.4964;-.713,-.2648,-2.5363;-2.036,-.1279,-1.765;.2487,2.3559,-.896;-.9947,1.6037,-1.6947;2.9451,.808,2.5427;2.4396,.2162,1.1883;2.4231,-.5059,-.4846;-2.0325,1.7693,.9809;-1.2128,-2.1826,1.4559;-2.9136,-.6811,-.1662;1.7909,2.2672,-.5627;-.4821,.4073,2.7286;-1.484,.3191,-2.4344;-.7507,2.3842,-1.0785;2.228,.8542,1.9032; 0.5039644 0.4594277 0.4415121 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= 2.85D-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= 741 740 740 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00231839818 -1013.04478374900 -0.042465350821 -1013.04500193757 -0.000218188571 -1013.04531314555 -0.000311207981 -1013.04532981060 -0.000016665043 -1013.04533112115 -0.000001310549 -1013.04533122068 -0.000000099531 -1013.04533123789 -0.000000017210 -1013.04533123797 -0.000000000077 -1013.04533124 9 1.009726874015e+03 -4.680737392953e+03 1.518927324605e+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. PT5458.800S Wed Mar 13 22:55:48 2024 -24.64238 -24.63861 -24.63552 -19.17581 -19.16032 -19.15888 -19.15016 -19.14247 -19.13546 -19.13159 -19.13140 -19.11703 -6.84430 -1.19450 -1.15078 -1.14954 -1.08171 -1.05219 -1.04220 -1.04109 -1.02975 -1.02525 -1.01836 -1.01307 -1.00123 -0.58370 -0.58151 -0.57274 -0.57089 -0.56686 -0.56303 -0.54711 -0.54376 -0.53731 -0.52933 -0.52347 -0.49907 -0.49491 -0.45438 -0.44432 -0.43792 -0.43475 -0.42942 -0.41760 -0.41519 -0.41038 -0.40854 -0.39588 -0.39074 -0.38500 -0.37980 -0.36814 -0.36329 -0.35634 -0.35204 -0.34414 -0.33974 -0.33335 -0.33323 -0.32976 -0.31312 -0.02282 -0.00712 0.01504 0.01795 0.03907 0.05230 0.06428 0.07760 0.07977 0.09164 0.10164 0.10580 0.11353 0.12399 0.13065 0.13410 0.14026 0.14397 0.14893 0.15093 0.15699 0.15940 0.16815 0.17299 0.17678 0.18265 0.18562 0.19759 0.20035 0.20781 0.21093 0.21345 0.21858 0.22257 0.22524 0.22812 0.23230 0.23402 0.23764 0.24245 0.25201 0.25699 0.25853 0.26665 0.27347 0.27617 0.28347 0.28396 0.28862 0.29750 0.30267 0.30707 0.31266 0.32019 0.32382 0.33650 0.34669 0.35891 0.36311 0.37678 0.38404 0.38701 0.39717 0.39789 0.40978 0.42168 0.42535 0.42683 0.44037 0.45226 0.45436 0.46943 0.47459 0.48796 0.49142 0.49552 0.49662 0.50033 0.50871 0.51470 0.52247 0.52858 0.53010 0.53865 0.54833 0.55063 0.56413 0.56955 0.57167 0.57926 0.59090 0.60089 0.60417 0.61045 0.61432 0.62171 0.63766 0.63849 0.64686 0.65360 0.66287 0.67109 0.67914 0.68529 0.69482 0.70282 0.71686 0.73075 0.74553 0.75014 0.75466 0.77957 0.80051 0.80879 0.81580 0.82867 0.83807 0.84260 0.85421 0.86316 0.87014 0.88373 0.89542 0.89638 0.89969 0.90164 0.90267 0.91995 0.92250 0.92656 0.94022 0.94844 0.95440 0.95921 0.96769 0.97221 0.97520 0.98251 0.98803 0.99729 1.00165 1.00635 1.00979 1.01532 1.02215 1.02835 1.03350 1.04412 1.04939 1.05765 1.06053 1.06661 1.07345 1.07609 1.08308 1.09083 1.09768 1.11103 1.11520 1.12627 1.13923 1.13969 1.14930 1.15724 1.16209 1.18454 1.19157 1.19438 1.20299 1.20948 1.21312 1.21989 1.22868 1.24215 1.24259 1.24997 1.25676 1.27072 1.27706 1.28715 1.29592 1.30285 1.31356 1.32346 1.33351 1.33615 1.34590 1.35486 1.35637 1.36561 1.37187 1.38049 1.38158 1.39358 1.40735 1.41526 1.42797 1.43203 1.44625 1.45057 1.45544 1.47694 1.47872 1.48741 1.50398 1.51079 1.51837 1.52553 1.53237 1.54361 1.55224 1.56505 1.57137 1.58076 1.59092 1.59820 1.61292 1.62503 1.63608 1.64139 1.65404 1.66709 1.67779 1.68897 1.69635 1.70325 1.73012 1.73813 1.75848 1.77440 1.78047 1.78406 1.79789 1.81237 1.82854 1.84403 1.86226 1.87816 1.89070 1.89609 1.90632 1.93745 1.95040 1.97357 1.98798 2.01656 2.02557 2.03936 2.05284 2.06900 2.08476 2.10039 2.11762 2.13073 2.13983 2.17249 2.17803 2.19392 2.22444 2.24008 2.28327 2.28781 2.31554 2.32558 2.33915 2.35366 2.40299 2.44614 2.51950 2.56507 2.58512 2.68147 2.69439 2.71005 2.71837 2.74864 2.75414 2.76347 2.77256 2.78730 2.80586 2.82897 2.83845 2.86516 2.87110 2.89875 2.93748 2.94496 2.95812 2.98711 2.99939 3.01637 3.02404 3.08064 3.11743 3.14217 3.14903 3.17963 3.19948 3.21069 3.22735 3.25033 3.27112 3.28374 3.28768 3.29397 3.32122 3.32844 3.34783 3.35109 3.36503 3.38477 3.38856 3.39960 3.40706 3.41185 3.42437 3.43157 3.44370 3.45338 3.46455 3.48072 3.48580 3.49162 3.49931 3.50428 3.51982 3.52330 3.52649 3.54409 3.54640 3.56191 3.57972 3.58245 3.61117 3.63010 3.64074 3.64606 3.66349 3.77222 3.78181 3.81635 3.82439 3.85458 3.87763 3.90578 3.95121 3.96899 3.99429 3.99846 4.03107 4.04200 4.06172 4.06882 4.07056 4.08758 4.09858 4.13441 4.15031 4.15521 4.16437 4.17755 4.18339 4.21713 4.21746 4.24678 4.26870 4.28997 4.32231 4.33596 4.34840 4.36680 4.37730 4.39518 4.40360 4.40644 4.42297 4.61262 4.62320 4.62576 4.64805 4.68069 4.68592 4.70066 4.70419 4.71209 4.72091 4.72276 4.74054 4.75188 4.76152 4.77103 4.78668 4.80311 4.81216 4.81833 4.82931 4.85176 4.87218 4.88659 4.88716 4.90562 4.91283 4.93066 4.94990 4.95743 4.98304 4.99929 5.01152 5.03157 5.03969 5.05401 5.07089 5.08148 5.09691 5.10392 5.10459 5.12299 5.14835 5.15772 5.17026 5.18539 5.19327 5.20287 5.21996 5.22136 5.23869 5.24858 5.26252 5.27186 5.28602 5.29286 5.29818 5.30495 5.31768 5.33033 5.33555 5.34327 5.36167 5.36417 5.37284 5.37835 5.38308 5.38911 5.40599 5.41097 5.43037 5.43652 5.44990 5.45352 5.45373 5.47173 5.48169 5.48849 5.52597 5.54179 5.56159 5.56701 5.57015 5.57794 5.58370 5.59312 5.59747 5.60039 5.60955 5.61006 5.62311 5.63153 5.64678 5.65418 5.68305 5.68824 5.70649 5.72411 5.73969 5.75228 5.76078 5.77223 5.78498 5.81646 5.83409 5.87717 5.90011 5.92636 5.94935 5.97498 6.13924 6.45713 6.47483 6.57034 6.59970 6.63780 6.65921 6.66440 6.66884 6.67564 6.68159 6.70066 6.72065 6.72747 6.75727 6.78213 6.80931 6.86359 6.87327 6.88242 6.94975 6.95407 6.97555 6.98787 6.99205 6.99264 7.01579 7.02580 7.03541 7.03796 7.04676 7.05675 7.07328 7.09077 7.10228 7.11865 7.14783 7.15565 7.17018 7.17562 7.25960 7.34727 7.39266 7.40844 7.45577 7.51279 7.67645 8.04737 8.10244 14.34565 14.35124 14.36632 14.38028 14.38586 14.38846 14.40151 14.40529 14.40769 14.41639 14.42248 14.42354 14.42943 14.43198 14.44202 14.44556 14.44935 14.45186 14.46331 14.47658 14.48123 14.48498 14.49126 14.50268 14.50739 14.52602 14.56760 14.65943 14.66198 14.66761 14.67181 14.68177 14.69617 14.70497 14.71101 14.83438 14.87157 14.98734 15.04528 15.04939 15.05273 15.05803 15.07463 15.08541 15.09415 16.06779 19.36503 19.37157 19.38591 19.39703 19.39914 19.41315 19.43522 19.46227 19.48325 19.49464 19.52428 19.54840 19.61089 19.65088 19.71371 49.98710 49.99476 50.02729 50.03365 50.04791 50.07150 50.08369 50.10479 50.17778 67.00274 67.08795 67.09980 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 1.152089 -0.526290 -0.171053 -0.508899 0.266444 0.467358 0.409013 0.649636 0.275505 0.336099 0.277413 0.270884 0.341382 0.305098 0.324383 0.400295 0.266073 0.346165 0.640523 0.564713 0.261646 0.367258 -0.906067 -0.813811 -0.600175 -0.695150 -0.702857 -0.718203 -0.635465 -0.963367 -0.680640 -0.00000 0.3154 -2.9878 2.2751 3.7686 -60.4396 -82.7438 -88.2515 10.3620 4.3747 -5.1824 16.7053 -5.5988 -11.1065 10.3620 4.3747 -5.1824 0.7845 -44.2493 6.9085 -17.6125 -40.8238 15.5417 30.2606 -16.3780 26.9092 18.5559 -1059.9454 -1176.5401 -1228.4807 59.0691 51.5208 69.7054 -43.8988 34.9926 -29.7758 -435.0256 -381.3958 -358.9591 18.1292 -5.4756 47.8808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0453312 RMSD=8.596e-09 Dipole=-0.4716447,-0.9583344,1.0283663 Quadrupole=11.4245018,-8.3772691,-3.0472327,5.6563021,7.7879197,-2.6498123 PG=C01 [X(B1F3H18O9)] 0 1.0282486653 -1.4101522367 -0.193308066 0 1.1810336095 -1.7793012197 -1.5516237954 0 0.1633391413 -0.3022478474 -0.105660431 0 0.4179088165 -2.49555636 0.5094286544 0 2.951398644 -1.7110069539 0.3592398579 0 -1.4781240136 1.9801962696 0.7401772386 0 -2.5379601182 -0.6755244411 -0.4359328514 0 -0.4926346936 2.3194219894 -1.0126228271 0 -2.6139320022 -2.1682249566 1.5655785896 0 -2.2477906687 1.6243432789 -0.5550673685 0 -1.2117484945 -1.9552706145 0.9256162825 0 -3.6099354449 -0.3413820759 -1.5174151356 0 2.5929866776 0.784329786 -0.2761205181 0 2.2390694841 1.9080002173 0.6699377769 0 -1.4729169777 0.2007441982 1.9575597129 0 -0.2066009483 1.0120975383 2.2933900562 0 0.1574574831 -0.634902297 -2.6578137092 0 -1.2652598932 -0.0908989981 -2.4482325064 0 1.1589193931 2.0491667358 -1.1491565859 0 0.0954902565 1.3894958236 -2.2370958849 0 2.1150231494 0.7978998349 3.2110611912 0 1.9451134019 0.0347933797 1.8586173962 0 2.292001969 -1.0128550376 0.408673154 0 -1.6776783962 2.3157791024 -0.1728082973 0 -2.0739876053 -1.524417882 1.0964451362 0 -2.7230065045 -0.1144376381 -1.2207620216 0 2.4352910582 1.7471357372 -0.267582578 0 -1.1717182357 1.0945785301 2.1863734442 0 -0.4325528769 0.0909255932 -2.9238491326 0 0.3135916971 2.2241407882 -1.685586343 0 1.6799574269 0.8392217556 2.3541215612