Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 9Agua-BF3 CONF29 water EM64L-G16RevC.01 29-Sep-2022 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 scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8424,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.12;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5204,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5009,2.2181;.8368,2.9411,2.8027;-1.6993,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212106/Gau-12465.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212106/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3873 1.4086 1.3857 1.4944 1.0404 1.0353 1.4615 1.4736 0.963 0.9777 1.8309 0.9627 1.0067 0.9639 1.5943 0.9639 0.9917 1.6688 0.9705 1.68 0.9936 1.8066 0.9782 1.7189 0.9635 0.9626 1.7932 0.9881 0.9623 1.787 0.9787 0.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 24 24 25 9 9 9 27 27 28 12 12 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 25 31 31 27 28 30 28 30 30 30 31 31 109.3133 111.2824 107.9461 109.5393 110.6888 108.0581 117.9077 118.0211 109.1448 164.4058 110.634 112.1696 106.4294 107.5668 105.2422 105.5383 103.1618 98.2036 102.2091 115.3501 106.0324 117.988 107.1015 109.79 98.5364 103.793 102.3861 98.1973 103.6456 97.2999 103.8524 98.6523 121.1535 93.8209 106.201 111.8378 122.6743 101.1627 108.2526 105.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 17 19 21 26 23 5 5 11 13 17 19 21 26 23 6 7 12 16 20 22 27 30 31 6 7 12 16 20 22 27 30 31 13 11 29 19 19 21 26 29 29 13 11 29 19 19 21 26 29 29 9 8 1 3 1 1 2 1 1 9 8 1 3 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9185 180.6786 173.6852 174.2328 174.4718 176.7885 173.8479 177.8653 182.6887 177.8291 174.4593 184.1666 185.0814 189.8247 187.9412 189.6614 181.5072 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 8 16 16 20 20 10 10 10 22 22 22 24 24 25 25 9 9 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 10 27 10 27 10 27 9 28 30 9 28 30 12 30 12 30 12 31 12 31 12 31 -164.5238 60.8674 75.8775 -58.7313 -44.0667 -178.6756 12.2938 -107.4151 -125.4382 114.8529 22.336 -90.2918 160.8742 48.2464 51.0856 -53.578 46.2165 161.1627 -66.5678 86.2044 -23.4689 -149.8224 100.5044 -174.7262 -56.61 47.9757 72.8048 -169.0789 -64.4932 -108.942 125.0635 12.9037 146.3529 20.3584 -91.8014 -150.7405 106.178 -12.9747 -116.0561 97.1316 -5.9498 -98.6645 136.1671 -3.1971 6.6964 -118.472 102.1638 53.1111 -53.6128 -52.7251 -159.449 27.4443 138.1773 -71.897 38.836 157.4856 -91.7814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1080.7089879185 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= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00198 0.00268 0.00301 0.00421 0.00461 0.00485 0.00601 0.00668 0.00919 0.01065 0.01264 0.01281 0.01481 0.01912 0.02171 0.02347 0.02378 0.02736 0.03018 0.03526 0.03668 0.03836 0.03962 0.04047 0.04297 0.04484 0.04637 0.04919 0.05123 0.05312 0.05718 0.05841 0.05877 0.06173 0.06512 0.06713 0.06903 0.07049 0.07096 0.07594 0.07950 0.08278 0.08520 0.08814 0.09321 0.09657 0.09757 0.10701 0.10929 0.11229 0.11572 0.11730 0.12100 0.12615 0.12962 0.14263 0.15830 0.16315 0.19864 0.23398 0.24848 0.26563 0.32907 0.34945 0.38526 0.40906 0.41533 0.44939 0.45812 0.47668 0.47852 0.48528 0.48948 0.49971 0.51040 0.51735 0.53214 0.54037 0.54618 0.54682 0.54843 0.54944 0.54988 0.55351 0.56940 0.86755 -8.31130494e-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 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 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 2.63516 2.70658 2.63110 2.81568 1.95060 1.93658 2.84361 2.88574 1.82356 1.84914 3.50837 1.83285 1.88768 1.82571 3.16062 1.82599 1.86859 3.23358 1.84646 3.28047 1.87129 3.45435 1.84999 3.33934 1.83476 1.82502 3.43140 1.86511 1.82332 3.41053 1.85278 1.85323 1.89701 1.95965 1.89438 1.90672 1.91790 1.88806 2.01808 2.02900 1.92277 2.85713 1.93779 1.95554 1.86119 1.89339 1.86094 1.84662 1.80246 1.71169 1.79907 2.10527 1.86760 2.18218 1.97538 1.57860 1.71608 1.83343 1.87652 1.71757 1.82552 1.69348 1.91769 1.71319 2.23023 1.59403 1.86089 1.83222 2.16029 1.75134 1.88871 1.82891 3.15032 3.11293 3.15793 3.03389 2.98309 3.10075 3.03910 2.98834 3.06338 3.17065 3.11424 3.00286 3.21826 3.24821 3.33896 3.31658 3.25923 3.21156 -2.96691 1.02072 1.24397 -1.05158 -0.83633 -3.13188 0.23469 -1.85418 -2.10402 2.09029 0.21771 -1.77058 2.57420 0.58591 0.83091 -1.01151 0.65739 2.72515 -1.18109 1.56009 -0.33495 -2.53916 1.84899 -3.00677 -0.75478 0.96464 1.28500 -2.74619 -1.02677 -1.77779 2.07498 0.48382 2.67861 0.24820 -1.34296 -2.72423 1.66337 -0.43317 -2.32875 1.54588 -0.34970 -1.54089 2.42529 0.06026 0.33322 -1.98378 1.93437 0.54756 -1.28058 -1.33431 3.12073 0.49248 2.41247 -1.21855 0.70143 2.91734 -1.44586 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00011 -0.00003 -0.00006 0.00004 0.00002 -0.00018 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00031 -0.00000 -0.00000 -0.00005 0.00002 -0.00011 -0.00000 -0.00029 0.00003 -0.00021 0.00000 -0.00000 -0.00023 0.00003 -0.00000 -0.00008 0.00001 0.00002 -0.00004 0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00005 0.00001 0.00010 -0.00011 0.00002 -0.00003 0.00002 -0.00007 0.00012 0.00006 -0.00001 -0.00015 -0.00004 -0.00005 0.00005 -0.00008 -0.00004 -0.00007 0.00020 0.00002 -0.00025 0.00000 -0.00000 0.00029 -0.00051 0.00015 -0.00010 0.00018 0.00002 0.00009 -0.00024 -0.00006 -0.00016 0.00000 -0.00002 -0.00007 0.00009 -0.00006 -0.00000 0.00014 -0.00001 -0.00010 0.00009 -0.00006 -0.00008 -0.00002 0.00020 0.00016 0.00001 0.00015 -0.00003 0.00008 0.00013 0.00001 0.00015 0.00004 0.00020 0.00008 0.00003 -0.00001 -0.00001 -0.00006 0.00005 -0.00003 0.00010 0.00002 -0.00082 -0.00073 0.00075 0.00087 0.00062 -0.00000 0.00006 0.00002 0.00008 -0.00016 -0.00019 -0.00001 -0.00015 -0.00018 0.00000 0.00018 0.00016 0.00018 0.00024 0.00021 0.00024 -0.00016 0.00010 -0.00032 -0.00006 -0.00035 -0.00009 -0.00011 -0.00007 0.00009 -0.00016 -0.00011 0.00005 -0.00000 0.00011 -0.00003 0.00009 0.00012 -0.00009 -0.00008 -0.00029 -0.00001 -0.00022 -0.00001 0.00002 0.00003 -0.00008 0.00002 -0.00003 -0.00013 0.00007 -0.00000 -0.00003 0.00035 -0.00001 0.00002 -0.00000 -0.00015 -0.00000 -0.00004 0.00032 -0.00001 0.00010 -0.00001 0.00022 -0.00002 0.00014 -0.00001 -0.00000 0.00010 -0.00002 -0.00001 0.00012 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00005 -0.00003 0.00007 0.00014 -0.00003 0.00005 -0.00004 -0.00019 0.00003 0.00000 0.00005 0.00008 0.00001 -0.00003 -0.00002 0.00017 0.00002 -0.00001 0.00004 0.00012 -0.00017 0.00001 0.00001 0.00010 0.00018 -0.00002 -0.00011 0.00018 -0.00002 0.00009 0.00009 0.00003 -0.00029 0.00003 0.00011 0.00017 -0.00002 0.00004 0.00020 0.00008 -0.00020 -0.00007 0.00012 0.00015 -0.00018 0.00013 0.00004 0.00004 0.00028 0.00015 -0.00003 0.00013 0.00011 0.00015 0.00013 -0.00024 -0.00044 -0.00028 -0.00048 -0.00025 -0.00044 0.00058 0.00074 0.00029 0.00046 -0.00020 -0.00030 -0.00003 -0.00013 -0.00013 -0.00029 0.00003 0.00009 0.00031 0.00003 -0.00007 -0.00016 -0.00026 0.00001 0.00015 0.00008 -0.00005 0.00009 0.00002 0.00016 0.00003 0.00021 0.00017 0.00005 0.00023 0.00007 -0.00007 -0.00000 -0.00014 0.00010 -0.00003 -0.00005 -0.00010 0.00001 0.00003 -0.00002 0.00009 -0.00012 -0.00029 -0.00011 -0.00027 -0.00020 -0.00003 -0.00017 -0.00000 0.00005 0.00022 -0.00005 0.00013 -0.00000 -0.00014 0.00006 -0.00001 -0.00031 0.00005 -0.00001 -0.00003 0.00034 -0.00001 0.00008 -0.00001 -0.00046 -0.00001 -0.00004 0.00027 0.00001 -0.00001 -0.00002 -0.00007 0.00001 -0.00007 -0.00000 -0.00000 -0.00013 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00009 -0.00003 0.00007 0.00009 -0.00002 0.00015 -0.00014 -0.00017 -0.00000 0.00002 -0.00002 0.00020 0.00007 -0.00004 -0.00017 0.00012 -0.00003 0.00004 -0.00003 0.00008 -0.00024 0.00021 0.00002 -0.00016 0.00018 -0.00003 0.00017 -0.00033 0.00013 -0.00002 0.00027 0.00005 -0.00020 -0.00021 0.00005 0.00000 -0.00002 0.00002 0.00013 0.00016 -0.00026 -0.00007 0.00026 0.00014 -0.00028 0.00022 -0.00002 -0.00004 0.00026 0.00035 0.00013 0.00015 0.00026 0.00012 0.00021 -0.00012 -0.00043 -0.00013 -0.00044 -0.00005 -0.00036 0.00061 0.00073 0.00027 0.00040 -0.00015 -0.00033 0.00007 -0.00010 -0.00095 -0.00102 0.00078 0.00096 0.00093 0.00003 -0.00001 -0.00014 -0.00018 -0.00015 -0.00004 0.00007 -0.00020 -0.00009 0.00002 0.00034 0.00019 0.00040 0.00042 0.00026 0.00047 -0.00009 0.00004 -0.00033 -0.00020 -0.00024 -0.00012 -0.00017 -0.00017 0.00011 -0.00013 -0.00013 0.00014 -0.00012 -0.00018 -0.00013 -0.00019 -0.00007 -0.00011 -0.00025 -0.00029 0.00005 0.00000 2.63511 2.70671 2.63109 2.81554 1.95066 1.93657 2.84330 2.88579 1.82355 1.84911 3.50870 1.83284 1.88776 1.82571 3.16015 1.82599 1.86854 3.23385 1.84648 3.28047 1.87128 3.45428 1.85000 3.33927 1.83476 1.82502 3.43128 1.86512 1.82331 3.41057 1.85279 1.85324 1.89701 1.95965 1.89442 1.90663 1.91787 1.88813 2.01817 2.02898 1.92292 2.85699 1.93762 1.95554 1.86121 1.89337 1.86114 1.84668 1.80241 1.71152 1.79919 2.10524 1.86764 2.18214 1.97546 1.57836 1.71629 1.83346 1.87636 1.71775 1.82549 1.69365 1.91736 1.71331 2.23021 1.59429 1.86094 1.83203 2.16008 1.75139 1.88872 1.82889 3.15034 3.11306 3.15809 3.03362 2.98301 3.10101 3.03924 2.98806 3.06360 3.17063 3.11420 3.00312 3.21862 3.24834 3.33911 3.31684 3.25935 3.21176 -2.96703 1.02030 1.24384 -1.05202 -0.83638 -3.13223 0.23530 -1.85345 -2.10375 2.09069 0.21756 -1.77090 2.57427 0.58581 0.82996 -1.01253 0.65818 2.72611 -1.18016 1.56012 -0.33496 -2.53930 1.84882 -3.00692 -0.75482 0.96472 1.28480 -2.74628 -1.02675 -1.77745 2.07517 0.48422 2.67903 0.24846 -1.34249 -2.72432 1.66341 -0.43349 -2.32895 1.54564 -0.34981 -1.54106 2.42512 0.06036 0.33309 -1.98391 1.93451 0.54744 -1.28076 -1.33444 3.12055 0.49241 2.41235 -1.21880 0.70114 2.91738 -1.44586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001102 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.135831e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3945 1.4323 1.3923 1.49 1.0322 1.0248 1.5048 1.5271 0.965 0.9785 1.8565 0.9699 0.9989 0.9661 1.6725 0.9663 0.9888 1.7111 0.9771 1.736 0.9902 1.828 0.979 1.7671 0.9709 0.9658 1.8158 0.987 0.9649 1.8048 0.9805 0.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 24 24 25 9 9 9 27 27 28 12 12 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 25 31 31 27 28 30 28 30 30 30 31 31 108.6905 112.2799 108.5397 109.2468 109.8874 108.1778 115.6277 116.2531 110.1667 163.7018 111.0274 112.0441 106.6385 108.4834 106.6238 105.8033 103.2731 98.0725 103.079 120.6231 107.0056 125.0295 113.181 90.447 98.3241 105.0478 107.5165 98.4095 104.5946 97.0291 109.8756 98.1583 127.7827 91.331 106.6212 104.9787 123.7758 100.3443 108.2154 104.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 17 19 21 26 23 5 5 11 13 17 19 21 26 6 7 12 16 20 22 27 30 31 6 7 12 16 20 22 27 30 13 11 29 19 19 21 26 29 29 13 11 29 19 19 21 26 29 9 8 1 3 1 1 2 1 1 9 8 1 3 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3576 180.9359 173.8288 170.9184 177.6598 174.1278 171.2194 175.5186 181.6648 178.433 172.0513 184.393 186.1085 191.3083 190.0261 186.7401 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 8 16 16 20 20 10 10 10 22 22 22 24 24 25 25 9 9 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 10 27 10 27 10 27 9 28 30 9 28 30 12 30 12 30 12 31 12 31 12 -169.9916 58.4832 71.274 -60.2512 -47.9181 -179.4432 13.4465 -106.2367 -120.5517 119.765 12.4739 -101.4466 147.491 33.5704 47.6074 -57.9552 37.6658 156.1395 -67.6717 89.3864 -19.1912 -145.4829 105.9396 -172.2755 -43.2457 55.27 73.6249 -157.3454 -58.8296 -101.86 118.8876 27.7207 153.4731 14.2207 -76.9462 -156.0871 95.3041 -24.8187 -133.4275 88.5726 -20.0363 -88.2868 138.9589 3.4524 19.092 -113.6623 110.8312 31.3729 -73.372 -76.4503 178.8048 28.2171 138.2243 -69.818 40.1891 167.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329154775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8423,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.1201;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5203,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5008,2.2181;.8368,2.9411,2.8027;-1.6994,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; 0.000000 1.387285 0.000000 1.408629 2.280661 0.000000 1.385680 2.289138 2.282541 0.000000 1.494426 2.331408 2.388508 2.331788 0.000000 2.184265 3.275392 2.852387 2.579281 1.040351 0.000000 2.181445 2.683703 2.732074 3.284473 1.035250 1.691303 0.000000 5.649888 6.879899 5.276426 5.996576 4.857621 4.075896 4.809996 0.000000 5.333223 6.034549 4.781335 6.377764 4.570283 4.475492 3.859467 3.456066 0.000000 3.462978 4.498142 2.275283 4.066702 3.743948 3.677585 3.815091 3.858710 3.718789 0.000000 3.501097 3.721857 3.726604 4.717699 2.507527 2.982048 1.473592 5.041412 3.120861 4.355487 0.000000 3.651189 3.730073 3.579103 4.983524 3.028578 3.617006 2.056838 5.407438 2.991493 4.131561 1.006742 0.000000 3.490738 4.688271 3.933236 3.514376 2.500980 1.461454 2.983858 3.222801 4.710145 4.092070 3.987934 4.686979 0.000000 3.595825 4.872004 4.009370 3.265412 2.955407 1.978706 3.644037 3.562125 5.429231 4.179013 4.793274 5.418147 0.963897 0.000000 4.035276 4.002357 4.466085 5.218928 3.011978 3.556130 2.042688 5.834988 3.867938 5.298677 0.963908 1.578472 4.573294 5.402815 0.000000 3.854424 5.098601 3.960227 4.059214 2.920860 1.970111 3.175772 2.255722 3.984892 3.580495 3.933155 4.529461 0.991687 1.557136 4.642428 0.000000 5.359580 6.105809 5.039220 6.330963 4.361749 4.142831 3.658548 3.131821 0.977691 4.173343 2.934866 3.118705 4.223187 5.028681 3.593598 3.535412 0.000000 4.741837 5.366715 4.603675 5.786539 3.661739 3.587418 2.852124 3.647805 1.526381 4.197545 2.000409 2.325854 3.923510 4.789793 2.630280 3.430910 0.970492 0.000000 4.734494 5.938980 4.362634 5.182071 3.962115 3.256222 3.897893 0.962999 2.935418 3.108444 4.193699 4.538561 2.655061 3.089461 5.029218 1.668777 2.668102 3.009837 0.000000 4.867449 5.923942 4.516559 5.540230 3.954548 3.407500 3.633282 1.563072 2.060836 3.376266 3.589079 3.913267 3.071236 3.716150 4.393324 2.178832 1.680005 2.110422 0.993626 0.000000 4.333999 5.383286 3.210515 4.930549 4.403368 4.205695 4.362801 3.371648 3.355103 0.962733 4.695594 4.473136 4.377865 4.514561 5.658585 3.678827 3.869086 4.114507 2.772648 3.026435 0.000000 4.338411 5.499147 3.465934 4.870799 4.115772 3.721642 4.087293 2.413337 3.032401 1.527373 4.442840 4.418662 3.646859 3.843163 5.396666 2.844335 3.329628 3.630978 1.806631 2.187267 0.978236 0.000000 3.741366 3.275229 3.066231 4.879901 4.520804 5.343825 4.243375 7.471857 5.501900 4.196766 4.349680 3.583799 6.617079 6.916715 4.797117 6.545506 6.056442 5.553736 6.553625 6.320354 4.877332 5.451938 0.000000 3.026953 2.835180 2.175696 4.089138 3.943790 4.686919 3.829224 6.818663 5.250268 3.404982 4.201326 3.566238 5.905249 6.122242 4.779559 5.837776 5.768266 5.304780 5.901249 5.788724 4.175243 4.746431 0.963543 0.000000 3.589760 2.788986 3.275326 4.706146 4.391880 5.320878 4.156489 7.920082 6.009728 4.811667 4.342699 3.683579 6.692195 6.998164 4.632794 6.755443 6.450990 5.829321 6.973939 6.735999 5.561187 6.040169 0.962550 1.514109 0.000000 5.276031 5.862854 4.328494 6.371512 5.014593 5.129800 4.402828 4.443016 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5.205467 0.000000 4.794772 5.508735 3.736002 5.784907 4.627761 4.594227 4.175505 3.974703 2.222824 2.257229 3.926692 3.490550 4.976706 5.266649 4.838006 4.314529 3.037125 3.247853 3.358690 3.070495 1.767104 2.141739 4.151624 3.898698 5.047847 0.986976 0.000000 6.208449 6.745725 5.142953 7.279358 6.019019 6.051356 5.422489 4.929560 2.563721 3.791346 4.814024 4.227030 6.430328 6.776388 5.602231 5.703124 3.537078 3.931590 4.501149 4.038756 3.244500 3.573036 4.852885 4.885818 5.740506 0.964857 1.565203 0.000000 4.429642 4.304548 3.888380 5.798614 4.324903 4.921138 3.519943 6.233860 3.298187 3.924146 2.665833 1.672526 6.019568 6.531037 3.137622 5.734254 3.814140 3.308967 5.406068 4.803874 4.224164 4.587499 2.793219 3.038033 3.268582 2.773748 3.143237 3.448297 0.000000 4.685321 4.825549 3.934064 5.991547 4.526773 4.941101 3.760748 5.601227 2.619091 3.498932 2.957745 2.085073 5.844644 6.326428 3.608635 5.416131 3.317643 3.043091 4.838380 4.240672 3.594311 3.960817 3.153827 3.298660 3.834030 1.804773 2.269824 2.474740 0.980451 0.000000 4.003251 3.778779 3.351661 5.334783 4.229306 4.900660 3.598082 6.587458 3.985770 3.684330 3.129438 2.187356 6.081209 6.472893 3.634628 5.887105 4.526397 4.002571 5.718575 5.258644 4.124625 4.647706 1.815821 2.161336 2.328585 3.179796 3.320014 3.799625 0.980687 1.553674 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1859,-.4963,-.0253;-2.9349,.4682,-.6986;-1.4852,.1363,1.0519;-2.9795,-1.5213,.4827;-1.2121,-1.0931,-.9822;-.7107,-1.93,-.6451;-.5558,-.4428,-1.4257;3.1764,-2.7262,.74;3.0894,.5348,-.5214;.2643,-.1984,1.7311;.4581,.4792,-2.0994;.4827,1.3722,-1.6526;.0174,-3.1679,-.1958;-.4101,-3.5014,.604;.2416,.6398,-3.0272;.9213,-2.8791,.0824;3.0721,-.1654,-1.2047;2.2167,-.0195,-1.654;2.422,-2.173,.5032;2.7434,-1.5146,-.1629;1.1569,-.2635,2.1048;1.5754,-1.0132,1.6344;-1.5203,2.9778,.9121;-1.6341,2.0192,1.0157;-2.3056,3.2653,.429;2.635,1.6847,.8635;2.1203,1.0462,1.4126;3.2293,2.1495,1.465;.6921,2.7849,-.7821;1.4054,2.5095,-.1684;-.0945,2.9123,-.2105; 0.5158695 0.4143454 0.3097860 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= 407 406 407 407 407 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= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.71435914e+00 -7.54053456e-01 -3.03135144e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004326888 0.005097178 -0.002946448 -0.009531665 0.002002455 -0.002015855 0.002211562 0.004406980 0.008478851 0.003738959 -0.008987910 -0.001768153 0.000877579 0.000618379 -0.001551188 -0.004115450 -0.000128463 0.001049658 -0.000388291 -0.002806435 0.000766590 0.002827634 -0.000271715 0.000299016 -0.001364500 0.000385353 0.002248349 -0.004781931 -0.003603738 -0.001726035 0.001894902 0.002387167 0.000898781 0.000653581 -0.000231211 -0.001440935 0.001583252 -0.000165628 -0.001625139 0.000816218 -0.002638273 0.000212914 -0.000638023 0.000629423 -0.001935959 0.000555577 0.000282342 0.000667522 0.001654151 0.001407182 -0.000858753 -0.003472150 -0.001095414 -0.002413121 -0.000626259 -0.000282081 0.000878192 0.000319463 0.000383742 -0.000002681 0.000602043 0.000466582 0.002280483 0.002482561 0.000206552 -0.002297096 -0.000727062 0.002828667 0.002265262 0.004419685 -0.004055857 -0.000449582 -0.002751743 -0.000916597 -0.002738380 -0.000438705 0.000692555 -0.001480997 0.000448392 -0.000076308 0.000569047 0.000117718 0.001741478 0.002162103 -0.001138100 0.002085963 0.000204466 0.002130692 0.000461599 0.001287848 -0.001686979 -0.000823966 0.000981241 0.009531665 0.002536457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04282095681 -1013.04282188616 -0.000000929352 -1013.04282188331 0.000000002846 -1013.04282189965 -0.000000016335 -1013.04282189972 -0.000000000069 -1013.04282189974 -0.000000000026 -1013.04282190 6 1.009741351146e+03 -4.572086376386e+03 1.463437033435e+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) PT33331.800S Fri Sep 30 00:19:32 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.004616 -0.429837 -0.444122 -0.435729 -0.952970 0.590282 0.595020 0.346423 0.369317 0.314139 -0.823217 0.484964 -0.755330 0.324619 0.343467 0.457215 -0.695110 0.343830 -0.778230 0.435488 -0.684137 0.378720 -0.613131 0.315403 0.302918 -0.786447 0.433503 0.348434 -0.832970 0.403957 0.438914 -0.00000 -24.66046 -24.65115 -24.65077 -19.16620 -19.13978 -19.13775 -19.13245 -19.13178 -19.12947 -19.12189 -19.11852 -19.11593 -6.87357 -1.21194 -1.16853 -1.16624 -1.06692 -1.03101 -1.03084 -1.02130 -1.02034 -1.01503 -1.00758 -1.00118 -0.99537 -0.59846 -0.58718 -0.55351 -0.54767 -0.54590 -0.54286 -0.53987 -0.53822 -0.52635 -0.52505 -0.52294 -0.51162 -0.50282 -0.45029 -0.44143 -0.43470 -0.42985 -0.42162 -0.41526 -0.41031 -0.40356 -0.39647 -0.39607 -0.39372 -0.38467 -0.38027 -0.37588 -0.36889 -0.34161 -0.33649 -0.33246 -0.32905 -0.32784 -0.32273 -0.32053 -0.31962 -0.00578 0.01831 0.02342 0.03045 0.05259 0.05860 0.07187 0.08095 0.09622 0.09868 0.10934 0.11269 0.12128 0.12769 0.12998 0.13572 0.14359 0.14476 0.15750 0.16489 0.16531 0.17769 0.17996 0.18622 0.18764 0.18944 0.19749 0.20260 0.20674 0.21651 0.21903 0.22144 0.22667 0.23315 0.23710 0.24299 0.24681 0.25250 0.25466 0.25889 0.26400 0.26953 0.27434 0.27650 0.28063 0.28255 0.28723 0.29072 0.29430 0.30097 0.30432 0.30804 0.31041 0.31146 0.31734 0.33528 0.33876 0.35053 0.35454 0.36311 0.37267 0.37885 0.39325 0.40522 0.41566 0.42881 0.45099 0.45778 0.47147 0.48252 0.49320 0.49667 0.51230 0.51957 0.53078 0.53641 0.55130 0.55522 0.56910 0.57136 0.57391 0.58547 0.59558 0.60042 0.60565 0.61574 0.62826 0.63160 0.64506 0.65225 0.66324 0.68242 0.70504 0.70705 0.71787 0.77875 0.94521 0.94683 0.94988 0.96674 0.97247 0.98659 0.98849 0.99817 1.00818 1.01629 1.02931 1.03301 1.03903 1.04444 1.05358 1.06050 1.06895 1.07566 1.08047 1.08622 1.09478 1.09941 1.11850 1.12358 1.13587 1.14429 1.15986 1.16181 1.19238 1.23945 1.24799 1.25376 1.26372 1.27114 1.28532 1.30171 1.30949 1.32314 1.32421 1.34040 1.34446 1.34880 1.35235 1.36498 1.37083 1.37546 1.39246 1.39894 1.40316 1.41422 1.42445 1.43038 1.43815 1.44851 1.46352 1.47693 1.48311 1.48646 1.49979 1.51217 1.52344 1.53107 1.54102 1.54651 1.54814 1.56628 1.58345 1.59701 1.61162 1.62393 1.65057 1.66164 1.67109 1.68373 1.70323 1.72630 1.73284 1.76207 1.78387 1.79018 1.80395 1.82326 1.82721 1.86121 1.88788 1.96941 1.99793 2.01289 2.03232 2.04461 2.05160 2.05512 2.06595 2.10403 2.19885 2.20554 2.21629 2.24128 2.28453 2.30414 2.31570 2.34356 2.34962 2.36726 2.39683 2.40354 2.41102 2.41951 2.46706 2.47595 2.54097 2.56171 2.59406 2.62128 2.63119 2.68593 2.70312 2.71603 2.72294 2.72889 2.74837 2.79058 2.79816 2.82633 2.84859 2.86613 2.89319 2.91140 3.07658 3.08516 3.09031 3.09797 3.10634 3.10836 3.11474 3.13733 3.14466 3.14724 3.15675 3.15913 3.17263 3.18997 3.21229 3.21275 3.22471 3.26649 3.29182 3.30105 3.30742 3.31441 3.32203 3.34632 3.34942 3.38864 3.46839 3.61191 3.68021 3.70065 3.70135 3.71545 3.72985 3.75417 3.75667 3.76990 3.79716 3.80501 3.80892 3.82236 3.82949 3.84249 3.88339 3.88820 3.89753 3.91916 3.92475 3.93447 3.93859 3.94430 3.95169 3.95556 3.96491 3.97223 4.08187 4.23631 4.25413 4.39022 4.63587 4.65148 4.99230 5.00725 5.01402 5.02610 5.03764 5.03909 5.05696 5.07200 5.10398 5.36468 5.37688 5.38776 5.41945 5.44024 5.45683 5.47694 5.50220 5.56167 5.63047 5.64879 5.65652 5.67613 5.68379 5.70368 5.72501 5.74940 5.79773 6.31895 6.32566 6.35891 6.40095 6.41082 6.43811 6.53136 6.62386 6.64368 14.55326 49.88320 49.88715 49.91102 49.91584 49.91975 49.93855 49.94068 49.95774 49.97717 66.82513 66.83466 66.85123 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.943981 -0.398340 -0.426117 -0.417171 -0.897283 0.583910 0.586255 0.356989 0.355362 0.330322 -0.792698 0.462997 -0.750090 0.323296 0.344608 0.448770 -0.696810 0.350481 -0.783092 0.417339 -0.703226 0.380177 -0.664796 0.335363 0.310735 -0.761089 0.398727 0.357341 -0.809496 0.391210 0.422346 -0.00000 2.43122654e+00 -8.67955764e-01 -2.33462680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1796 -2.2061 -0.5934 6.5883 -90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578 -5.9863 4.0127 1.9736 -10.9758 11.5659 -5.9578 69.1072 -54.0779 -52.6102 18.7157 20.6691 50.7914 -1.1095 1.5829 33.9943 9.8067 -2092.8026 -1675.4079 -639.3343 -121.5005 176.0364 -114.8192 -99.0998 10.8607 -25.8081 -435.5149 -480.8629 -403.6815 23.5247 83.2980 27.9725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0428219 3.779E-9 1.411E-5 10.8100487,-10.7152346,-0.0948141,-5.4275556,5.4482324,-0.7746303 C01 [X(B1F3H18O9)] 2.2028561 1.3654116 -0.0423172 0.000003241 0.000047535 -0.000031528 -0.000002929 0.000003115 -0.000012428 0.000002358 -0.000000357 -0.000007144 -0.000015309 -0.000012184 -0.000003900 -0.000015068 -0.000002929 0.000032846 0.000012928 0.000002526 -0.000017352 -0.000004144 -0.000014095 0.000001789 -0.000000951 -0.000010966 0.000002584 0.000060892 -0.000015243 0.000003016 -0.000001050 0.000002177 0.000003540 0.000009704 0.000013067 -0.000009604 -0.000004308 0.000010360 0.000015914 -0.000015400 0.000013197 0.000012541 -0.000004203 -0.000001219 -0.000007959 0.000004091 0.000009252 0.000006556 -0.000010037 -0.000031517 -0.000023862 -0.000036645 -0.000000761 -0.000009546 0.000005748 0.000009366 0.000010854 -0.000002249 0.000014721 0.000007785 0.000020878 -0.000009829 0.000011222 0.000006844 -0.000007614 -0.000012099 -0.000006195 -0.000023044 0.000007482 0.000000698 -0.000007256 0.000004710 -0.000004539 0.000008987 0.000002171 0.000000861 0.000013331 -0.000007405 0.000008376 -0.000010386 0.000013274 -0.000019047 0.000002776 -0.000000662 -0.000002461 -0.000004321 0.000001844 0.000016268 -0.000003915 -0.000004110 -0.000011963 -0.000002819 0.000011232 0.000003612 0.000008047 -0.000001760 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; Gaussian 16 GINC-CIBELES2-229 LAMSABHI Optimization 9Agua-BF3 CONF29 water 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; Optimization 9Agua-BF3 CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF29/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3945 1.4323 1.3923 1.49 1.0322 1.0248 1.5048 1.5271 0.965 0.9785 1.8565 0.9699 0.9989 0.9661 1.6725 0.9663 0.9888 1.7111 0.9771 1.736 0.9902 1.828 0.979 1.7671 0.9709 0.9658 1.8158 0.987 0.9649 1.8048 0.9805 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 24 24 25 9 9 9 27 27 28 12 12 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 25 31 31 27 28 30 28 30 30 30 31 31 108.6905 112.2799 108.5397 109.2468 109.8874 108.1778 115.6277 116.2531 110.1667 163.7018 111.0274 112.0441 106.6385 108.4834 106.6238 105.8033 103.2731 98.0725 103.079 120.6231 107.0056 125.0295 113.181 90.447 98.3241 105.0478 107.5165 98.4095 104.5946 97.0291 109.8756 98.1583 127.7827 91.331 106.6212 104.9787 123.7758 100.3443 108.2154 104.789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 17 19 21 26 23 5 5 11 13 17 19 21 26 23 6 7 12 16 20 22 27 30 31 6 7 12 16 20 22 27 30 31 13 11 29 19 19 21 26 29 29 13 11 29 19 19 21 26 29 29 9 8 1 3 1 1 2 1 1 9 8 1 3 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3576 180.9359 173.8288 170.9184 177.6598 174.1278 171.2194 175.5186 181.6648 178.433 172.0513 184.393 186.1085 191.3083 190.0261 186.7401 184.0086 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 8 16 16 20 20 10 10 10 22 22 22 24 24 25 25 9 9 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 10 27 10 27 10 27 9 28 30 9 28 30 12 30 12 30 12 31 12 31 12 31 -169.9916 58.4832 71.274 -60.2512 -47.9181 -179.4432 13.4465 -106.2367 -120.5517 119.765 12.4739 -101.4466 147.491 33.5704 47.6074 -57.9552 37.6658 156.1395 -67.6717 89.3864 -19.1912 -145.4829 105.9396 -172.2755 -43.2457 55.27 73.6249 -157.3454 -58.8296 -101.86 118.8876 27.7207 153.4731 14.2207 -76.9462 -156.0871 95.3041 -24.8187 -133.4275 88.5726 -20.0363 -88.2868 138.9589 3.4524 19.092 -113.6623 110.8312 31.3729 -73.372 -76.4503 178.8048 28.2171 138.2243 -69.818 40.1891 167.151 -82.8419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00082 0.00105 0.00141 0.00158 0.00208 0.00288 0.00301 0.00309 0.00385 0.00449 0.00499 0.00513 0.00617 0.00692 0.00763 0.00824 0.00849 0.00902 0.00961 0.00994 0.01067 0.01109 0.01175 0.01191 0.01252 0.01294 0.01383 0.01432 0.01462 0.01539 0.01679 0.01742 0.01934 0.01970 0.02022 0.02158 0.02199 0.02414 0.02596 0.02713 0.02919 0.03207 0.03382 0.03722 0.04041 0.04368 0.04543 0.04977 0.05469 0.06248 0.06472 0.06747 0.06941 0.07418 0.07997 0.08632 0.09445 0.10259 0.14380 0.14743 0.18165 0.19026 0.24927 0.28348 0.29951 0.33534 0.34206 0.37570 0.40083 0.40811 0.41441 0.43824 0.44574 0.44989 0.45919 0.47174 0.47272 0.48760 0.49704 0.50307 0.52342 0.52397 0.52499 0.52754 0.52848 0.69663 Angle between quadratic step and forces= 77.25 degrees. 1 2 3 0.00130914 0.00000502 0.00000000 0.00001422 0.00000178 0.00000178 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 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 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 2.63516 2.70658 2.63110 2.81568 1.95060 1.93658 2.84361 2.88574 1.82356 1.84914 3.50837 1.83285 1.88768 1.82571 3.16062 1.82599 1.86859 3.23358 1.84646 3.28047 1.87129 3.45435 1.84999 3.33934 1.83476 1.82502 3.43140 1.86511 1.82332 3.41053 1.85278 1.85323 1.89701 1.95965 1.89438 1.90672 1.91790 1.88806 2.01808 2.02900 1.92277 2.85713 1.93779 1.95554 1.86119 1.89339 1.86094 1.84662 1.80246 1.71169 1.79907 2.10527 1.86760 2.18218 1.97538 1.57860 1.71608 1.83343 1.87652 1.71757 1.82552 1.69348 1.91769 1.71319 2.23023 1.59403 1.86089 1.83222 2.16029 1.75134 1.88871 1.82891 3.15032 3.11293 3.15793 3.03389 2.98309 3.10075 3.03910 2.98834 3.06338 3.17065 3.11424 3.00286 3.21826 3.24821 3.33896 3.31658 3.25923 3.21156 -2.96691 1.02072 1.24397 -1.05158 -0.83633 -3.13188 0.23469 -1.85418 -2.10402 2.09029 0.21771 -1.77058 2.57420 0.58591 0.83091 -1.01151 0.65739 2.72515 -1.18109 1.56009 -0.33495 -2.53916 1.84899 -3.00677 -0.75478 0.96464 1.28500 -2.74619 -1.02677 -1.77779 2.07498 0.48382 2.67861 0.24820 -1.34296 -2.72423 1.66337 -0.43317 -2.32875 1.54588 -0.34970 -1.54089 2.42529 0.06026 0.33322 -1.98378 1.93437 0.54756 -1.28058 -1.33431 3.12073 0.49248 2.41247 -1.21855 0.70143 2.91734 -1.44586 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 -0.00022 0.00018 -0.00014 -0.00078 0.00049 -0.00000 -0.00013 0.00210 -0.00002 0.00007 -0.00000 -0.00051 -0.00000 -0.00012 0.00103 0.00004 0.00122 -0.00013 0.00040 -0.00004 0.00051 -0.00001 0.00001 0.00035 -0.00005 -0.00000 0.00002 0.00002 -0.00001 0.00011 -0.00013 0.00004 -0.00010 -0.00007 0.00014 0.00036 -0.00015 0.00015 -0.00182 -0.00029 0.00002 -0.00004 0.00033 0.00032 0.00004 0.00002 -0.00116 0.00050 -0.00007 -0.00001 0.00002 -0.00017 -0.00032 0.00063 0.00005 0.00033 0.00051 -0.00007 -0.00036 -0.00190 -0.00026 0.00134 0.00286 -0.00006 -0.00186 -0.00223 -0.00034 0.00068 0.00004 0.00001 0.00009 0.00016 -0.00031 -0.00081 0.00036 0.00067 -0.00016 0.00034 -0.00001 0.00020 0.00005 0.00031 0.00040 0.00044 0.00029 0.00100 -0.00026 -0.00014 -0.00061 -0.00026 -0.00073 -0.00019 -0.00066 0.00014 0.00042 -0.00038 -0.00011 -0.00021 -0.00058 0.00009 -0.00027 -0.01159 -0.01180 0.01074 0.01119 0.01219 0.00125 0.00117 0.00106 0.00098 -0.00083 -0.00107 -0.00055 -0.00130 -0.00154 -0.00102 0.00248 0.00244 0.00276 0.00270 0.00266 0.00298 0.00088 0.00044 0.00061 0.00017 0.00045 0.00002 -0.00125 -0.00255 0.00157 -0.00096 -0.00226 0.00186 -0.00035 -0.00030 0.00027 0.00032 -0.00109 -0.00057 -0.00138 -0.00085 0.00210 0.00263 0.00000 0.00005 0.00010 -0.00022 0.00018 -0.00014 -0.00078 0.00049 -0.00000 -0.00013 0.00210 -0.00002 0.00007 -0.00000 -0.00051 -0.00000 -0.00012 0.00103 0.00004 0.00122 -0.00013 0.00041 -0.00004 0.00051 -0.00001 0.00001 0.00035 -0.00005 -0.00000 0.00002 0.00002 -0.00001 0.00011 -0.00013 0.00004 -0.00010 -0.00007 0.00014 0.00036 -0.00015 0.00015 -0.00183 -0.00029 0.00002 -0.00004 0.00033 0.00032 0.00004 0.00003 -0.00117 0.00050 -0.00007 -0.00001 0.00002 -0.00016 -0.00032 0.00063 0.00005 0.00033 0.00051 -0.00007 -0.00036 -0.00190 -0.00026 0.00135 0.00286 -0.00007 -0.00186 -0.00224 -0.00034 0.00068 0.00004 0.00001 0.00009 0.00016 -0.00031 -0.00081 0.00036 0.00067 -0.00016 0.00034 -0.00001 0.00020 0.00005 0.00031 0.00040 0.00044 0.00030 0.00099 -0.00026 -0.00014 -0.00061 -0.00026 -0.00073 -0.00019 -0.00066 0.00014 0.00042 -0.00038 -0.00011 -0.00021 -0.00058 0.00009 -0.00027 -0.01159 -0.01179 0.01074 0.01119 0.01220 0.00125 0.00117 0.00106 0.00098 -0.00083 -0.00107 -0.00055 -0.00130 -0.00154 -0.00102 0.00248 0.00244 0.00276 0.00270 0.00266 0.00298 0.00088 0.00044 0.00060 0.00017 0.00046 0.00002 -0.00125 -0.00255 0.00157 -0.00096 -0.00226 0.00186 -0.00035 -0.00030 0.00027 0.00031 -0.00110 -0.00057 -0.00138 -0.00085 0.00210 0.00262 2.63516 2.70662 2.63119 2.81546 1.95078 1.93644 2.84283 2.88623 1.82356 1.84901 3.51046 1.83283 1.88775 1.82571 3.16011 1.82599 1.86847 3.23461 1.84651 3.28169 1.87117 3.45475 1.84995 3.33985 1.83475 1.82503 3.43175 1.86506 1.82331 3.41055 1.85280 1.85322 1.89712 1.95952 1.89442 1.90662 1.91783 1.88820 2.01845 2.02885 1.92292 2.85530 1.93750 1.95556 1.86115 1.89372 1.86126 1.84666 1.80248 1.71052 1.79957 2.10520 1.86759 2.18220 1.97522 1.57828 1.71671 1.83348 1.87685 1.71808 1.82545 1.69312 1.91579 1.71293 2.23157 1.59689 1.86082 1.83037 2.15806 1.75099 1.88939 1.82896 3.15033 3.11302 3.15808 3.03358 2.98228 3.10111 3.03978 2.98818 3.06371 3.17064 3.11445 3.00291 3.21857 3.24861 3.33940 3.31688 3.26022 3.21129 -2.96705 1.02012 1.24370 -1.05231 -0.83652 -3.13253 0.23483 -1.85376 -2.10441 2.09019 0.21750 -1.77116 2.57430 0.58564 0.81931 -1.02330 0.66814 2.73634 -1.16890 1.56134 -0.33378 -2.53810 1.84997 -3.00761 -0.75585 0.96409 1.28369 -2.74773 -1.02779 -1.77532 2.07742 0.48658 2.68131 0.25086 -1.33998 -2.72335 1.66381 -0.43256 -2.32858 1.54634 -0.34968 -1.54215 2.42274 0.06182 0.33226 -1.98604 1.93623 0.54721 -1.28088 -1.33404 3.12105 0.49138 2.41190 -1.21993 0.70058 2.91943 -1.44324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006075 0.001308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.557995e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1085.8861824402 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) -0.0336875998 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394466 0.000000 1.432260 2.296946 0.000000 1.392316 2.314146 2.303175 0.000000 1.489992 2.342198 2.392350 2.335165 0.000000 2.148480 3.271255 2.783781 2.566429 1.032213 0.000000 2.149678 2.649247 2.708808 3.267919 1.024793 1.686721 0.000000 5.857620 7.044201 5.479154 6.277998 4.989137 4.202618 4.881930 0.000000 5.397890 6.027199 4.853928 6.485915 4.622186 4.531148 3.880827 3.497534 0.000000 3.029300 4.072100 1.906273 3.719011 3.215861 3.097695 3.270695 3.981506 3.686748 0.000000 3.499133 3.670752 3.718151 4.741942 2.551381 3.047167 1.527069 5.072066 3.068700 3.894751 0.000000 3.641516 3.661550 3.565739 4.991863 3.065848 3.652981 2.103440 5.456928 2.962419 3.736807 0.998918 0.000000 3.467117 4.710580 3.838229 3.486136 2.536704 1.504773 3.044205 3.324163 4.822135 3.548508 4.137519 4.790803 0.000000 3.546836 4.881460 3.819575 3.246146 2.993193 2.029770 3.673670 3.671860 5.459310 3.554627 4.889513 5.444458 0.966274 0.000000 4.024273 3.942297 4.458055 5.231167 3.049298 3.631153 2.091121 5.842494 3.794681 4.831540 0.966126 1.576041 4.750359 5.546197 0.000000 3.917106 5.165662 3.977877 4.149703 2.979005 2.023229 3.223620 2.354022 4.089045 3.214995 4.031527 4.612712 0.988814 1.559440 4.744976 0.000000 5.398751 6.061440 5.094314 6.427101 4.389086 4.211476 3.645196 3.217183 0.978523 4.062446 2.837096 3.044713 4.400444 5.150352 3.461428 3.694190 0.000000 4.718351 5.262083 4.588042 5.815655 3.655233 3.638410 2.813969 3.738762 1.533389 3.911811 1.881490 2.223490 4.108053 4.911511 2.494313 3.587635 0.977107 0.000000 4.931828 6.092288 4.571619 5.440736 4.071744 3.345397 3.947346 0.964986 2.971079 3.172120 4.202941 4.580115 2.694561 3.129836 5.012974 1.711138 2.714765 3.055039 0.000000 5.035250 6.038314 4.699179 5.759262 4.061384 3.512300 3.691644 1.571855 2.109054 3.386107 3.598320 3.957792 3.188394 3.805349 4.370881 2.289666 1.735951 2.176225 0.990245 0.000000 3.970585 5.013691 2.872125 4.617736 3.978668 3.718557 3.928135 3.464934 3.356918 0.969902 4.326167 4.153177 3.876437 3.897700 5.290685 3.314681 3.825002 3.912962 2.794919 3.037259 0.000000 4.143458 5.289526 3.320741 4.725625 3.823929 3.356034 3.772430 2.509514 3.055470 1.546652 4.173327 4.205785 3.227944 3.345922 5.122638 2.513613 3.319539 3.494564 1.827963 2.201397 0.978973 0.000000 3.659371 3.300548 2.845208 4.749292 4.500597 5.212246 4.253984 7.390814 5.410382 3.734107 4.384784 3.628683 6.431310 6.580881 4.907963 6.399491 5.954058 5.434479 6.499196 6.286228 4.369942 5.102229 0.000000 2.777724 2.652665 1.889142 3.824838 3.722353 4.382644 3.631100 6.762777 5.184320 3.005488 4.056227 3.466877 5.576830 5.669631 4.665395 5.603071 5.643665 5.109999 5.855650 5.747986 3.766494 4.458510 0.970914 0.000000 3.790769 3.080775 3.294192 4.834060 4.709811 5.539736 4.500193 8.126893 6.120820 4.505145 4.668313 3.961190 6.868205 7.029330 5.032516 6.948842 6.584698 5.964867 7.206259 6.977824 5.220126 5.900823 0.965761 1.532290 0.000000 5.365406 5.911335 4.405594 6.476626 5.091447 5.151353 4.466374 4.445696 1.856547 3.149419 3.869311 3.325869 5.614436 6.019650 4.685914 4.937183 2.809201 3.068676 3.880312 3.361654 2.742492 2.999271 4.352157 4.284897 5.205467 0.000000 4.794772 5.508735 3.736002 5.784907 4.627761 4.594227 4.175505 3.974703 2.222824 2.257229 3.926692 3.490550 4.976706 5.266649 4.838006 4.314529 3.037125 3.247853 3.358690 3.070495 1.767104 2.141739 4.151624 3.898698 5.047847 0.986976 0.000000 6.208449 6.745725 5.142953 7.279358 6.019019 6.051356 5.422489 4.929560 2.563721 3.791346 4.814024 4.227030 6.430328 6.776388 5.602231 5.703124 3.537078 3.931590 4.501149 4.038756 3.244500 3.573036 4.852885 4.885818 5.740506 0.964857 1.565203 0.000000 4.429642 4.304548 3.888380 5.798614 4.324903 4.921138 3.519943 6.233860 3.298187 3.924146 2.665833 1.672526 6.019568 6.531037 3.137622 5.734254 3.814140 3.308967 5.406068 4.803874 4.224164 4.587499 2.793219 3.038033 3.268582 2.773748 3.143237 3.448297 0.000000 4.685321 4.825549 3.934064 5.991547 4.526773 4.941101 3.760748 5.601227 2.619091 3.498932 2.957745 2.085073 5.844644 6.326428 3.608635 5.416131 3.317643 3.043091 4.838380 4.240672 3.594311 3.960817 3.153827 3.298660 3.834030 1.804773 2.269824 2.474740 0.980451 0.000000 4.003251 3.778779 3.351661 5.334783 4.229306 4.900660 3.598082 6.587458 3.985770 3.684330 3.129438 2.187356 6.081209 6.472893 3.634628 5.887105 4.526397 4.002571 5.718575 5.258644 4.124625 4.647706 1.815821 2.161336 2.328585 3.179796 3.320014 3.799625 0.980687 1.553674 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1859,-.4963,-.0253;-2.9349,.4682,-.6986;-1.4852,.1363,1.0519;-2.9795,-1.5213,.4827;-1.2121,-1.0931,-.9822;-.7107,-1.93,-.6451;-.5558,-.4428,-1.4257;3.1764,-2.7262,.74;3.0894,.5348,-.5214;.2643,-.1984,1.7311;.4581,.4792,-2.0994;.4827,1.3722,-1.6526;.0174,-3.1679,-.1958;-.4101,-3.5014,.604;.2416,.6398,-3.0272;.9213,-2.8791,.0824;3.0721,-.1654,-1.2047;2.2167,-.0195,-1.654;2.422,-2.173,.5032;2.7434,-1.5146,-.1629;1.1569,-.2635,2.1048;1.5754,-1.0132,1.6344;-1.5203,2.9778,.9121;-1.6341,2.0192,1.0157;-2.3056,3.2653,.429;2.635,1.6847,.8635;2.1203,1.0462,1.4126;3.2293,2.1495,1.465;.6921,2.7849,-.7821;1.4054,2.5095,-.1684;-.0945,2.9123,-.2105; 0.5158695 0.4143454 0.3097860 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= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04282189974 -1013.04282190 1 1.009741340104e+03 -4.572086353290e+03 1.463437021381e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.44D+01 9.76D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.00D+00 1.32D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.18D-02 2.08D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.66D-04 1.24D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.66D-07 3.94D-05. 61 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 4.79D-10 1.16D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 4.47D-13 5.32D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 5.13D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.231 0.113 119.843 -0.313 -2.520 111.412 111.083 0.021 111.450 0.976 -2.814 105.129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10738.900S Fri Sep 30 00:41:57 2022 -24.66046 -24.65114 -24.65077 -19.16620 -19.13978 -19.13775 -19.13245 -19.13178 -19.12947 -19.12189 -19.11852 -19.11593 -6.87357 -1.21194 -1.16853 -1.16624 -1.06692 -1.03101 -1.03084 -1.02130 -1.02034 -1.01503 -1.00758 -1.00118 -0.99537 -0.59846 -0.58718 -0.55351 -0.54767 -0.54590 -0.54286 -0.53987 -0.53822 -0.52635 -0.52505 -0.52294 -0.51162 -0.50282 -0.45029 -0.44143 -0.43470 -0.42985 -0.42162 -0.41526 -0.41031 -0.40356 -0.39647 -0.39607 -0.39372 -0.38467 -0.38027 -0.37588 -0.36889 -0.34161 -0.33649 -0.33246 -0.32905 -0.32784 -0.32273 -0.32053 -0.31962 -0.00578 0.01831 0.02342 0.03045 0.05259 0.05860 0.07187 0.08095 0.09622 0.09868 0.10934 0.11269 0.12128 0.12769 0.12998 0.13572 0.14359 0.14476 0.15750 0.16489 0.16531 0.17769 0.17996 0.18622 0.18764 0.18944 0.19749 0.20260 0.20674 0.21651 0.21903 0.22144 0.22667 0.23315 0.23710 0.24299 0.24681 0.25250 0.25466 0.25889 0.26400 0.26953 0.27434 0.27650 0.28063 0.28255 0.28723 0.29072 0.29430 0.30097 0.30432 0.30804 0.31041 0.31146 0.31734 0.33528 0.33876 0.35053 0.35454 0.36311 0.37267 0.37885 0.39325 0.40522 0.41566 0.42881 0.45099 0.45778 0.47147 0.48252 0.49320 0.49667 0.51230 0.51957 0.53078 0.53641 0.55130 0.55522 0.56910 0.57136 0.57391 0.58547 0.59558 0.60042 0.60565 0.61574 0.62826 0.63160 0.64506 0.65225 0.66324 0.68242 0.70504 0.70705 0.71787 0.77875 0.94521 0.94683 0.94988 0.96674 0.97247 0.98659 0.98849 0.99817 1.00818 1.01629 1.02931 1.03301 1.03903 1.04444 1.05358 1.06050 1.06895 1.07566 1.08047 1.08622 1.09478 1.09941 1.11850 1.12358 1.13587 1.14429 1.15986 1.16181 1.19238 1.23945 1.24799 1.25376 1.26372 1.27114 1.28532 1.30171 1.30949 1.32314 1.32421 1.34040 1.34446 1.34880 1.35235 1.36498 1.37083 1.37546 1.39246 1.39894 1.40316 1.41422 1.42445 1.43038 1.43815 1.44851 1.46352 1.47693 1.48311 1.48646 1.49979 1.51217 1.52344 1.53107 1.54102 1.54651 1.54814 1.56628 1.58345 1.59701 1.61162 1.62393 1.65057 1.66164 1.67109 1.68373 1.70323 1.72630 1.73284 1.76207 1.78387 1.79018 1.80395 1.82326 1.82721 1.86121 1.88788 1.96941 1.99793 2.01289 2.03232 2.04461 2.05160 2.05512 2.06595 2.10403 2.19885 2.20554 2.21629 2.24128 2.28453 2.30414 2.31570 2.34356 2.34962 2.36726 2.39683 2.40354 2.41102 2.41951 2.46706 2.47595 2.54097 2.56171 2.59406 2.62128 2.63119 2.68593 2.70312 2.71603 2.72294 2.72889 2.74837 2.79058 2.79816 2.82633 2.84859 2.86613 2.89319 2.91140 3.07658 3.08516 3.09031 3.09797 3.10634 3.10836 3.11474 3.13733 3.14466 3.14724 3.15675 3.15913 3.17263 3.18997 3.21229 3.21275 3.22471 3.26649 3.29182 3.30105 3.30742 3.31441 3.32203 3.34632 3.34942 3.38864 3.46839 3.61191 3.68021 3.70065 3.70135 3.71545 3.72985 3.75417 3.75667 3.76990 3.79716 3.80501 3.80892 3.82236 3.82949 3.84249 3.88339 3.88820 3.89753 3.91916 3.92475 3.93447 3.93859 3.94430 3.95169 3.95556 3.96491 3.97223 4.08187 4.23631 4.25413 4.39022 4.63587 4.65148 4.99230 5.00725 5.01402 5.02610 5.03764 5.03909 5.05696 5.07200 5.10398 5.36468 5.37688 5.38776 5.41945 5.44024 5.45683 5.47694 5.50220 5.56167 5.63047 5.64879 5.65652 5.67613 5.68379 5.70368 5.72501 5.74940 5.79773 6.31895 6.32566 6.35891 6.40095 6.41082 6.43811 6.53136 6.62386 6.64368 14.55326 49.88320 49.88715 49.91102 49.91584 49.91975 49.93855 49.94068 49.95774 49.97717 66.82513 66.83466 66.85123 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.943980 -0.398340 -0.426117 -0.417171 -0.897282 0.583910 0.586255 0.356989 0.355362 0.330322 -0.792699 0.462997 -0.750090 0.323296 0.344608 0.448770 -0.696810 0.350480 -0.783092 0.417339 -0.703226 0.380177 -0.664796 0.335363 0.310735 -0.761089 0.398727 0.357341 -0.809496 0.391210 0.422346 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.943980 -0.398340 -0.426117 -0.417171 0.272882 0.014906 0.021976 0.009033 -0.008765 0.007273 -0.018697 -0.005021 0.004061 0.00000 2.43122634e+00 -8.67956004e-01 -2.33463011e-01 1.18230985e+02 1.12581738e-01 1.19842960e+02 -3.12995464e-01 -2.51976903e+00 1.11412487e+02 -9.5726 -0.0009 -0.0001 0.0009 5.5000 13.4479 31.2614 40.7597 44.7499 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 28.5949 40.2810 44.5148 52.6500 55.6115 59.6927 72.1973 77.8400 84.9770 92.1040 107.0936 138.0498 148.4351 166.9050 180.2111 187.9587 196.9698 201.6789 215.3070 228.7342 234.3026 241.2597 249.4337 254.1256 269.7748 288.1744 289.6394 309.5364 336.4662 356.4485 382.2000 389.0117 424.7851 447.7404 464.9638 476.8880 489.5688 493.7115 503.5623 507.2903 515.7795 535.3546 564.5916 572.0897 599.0944 671.7345 702.0414 713.4383 738.9463 752.7369 776.8728 815.9442 899.2110 913.1708 942.3538 989.2750 1003.0281 1047.1574 1121.9264 1326.1056 1596.0995 1603.1245 1611.4248 1621.0396 1622.0660 1631.9255 1646.5856 1656.8281 1725.7346 2461.8455 2660.3036 3118.1538 3262.0864 3330.4730 3347.1652 3472.8442 3497.6544 3526.4514 3547.0012 3576.4639 3704.0429 3739.0993 3815.7207 3817.2194 3830.3729 3832.4933 3835.9380 7.5010 5.9199 7.9050 8.2842 7.2359 6.7980 6.7193 6.4071 6.6107 6.8862 7.9854 6.3239 7.2442 3.9003 3.3400 5.0274 2.7765 6.2163 5.8066 5.6952 2.0317 1.6347 3.4183 1.7070 1.6923 4.0159 3.8627 1.2552 2.9354 1.6335 2.9006 1.3353 1.0608 1.1084 1.0945 1.7573 1.2749 2.6274 1.3238 3.7579 1.1829 1.7754 1.1348 1.0370 1.0604 1.0673 1.0487 1.0425 11.3260 1.0669 1.0587 1.0349 1.0305 9.1227 1.0689 6.5042 1.0601 5.1039 1.1584 1.1540 1.0747 1.0756 1.0788 1.0754 1.0696 1.0694 1.0687 1.0703 1.0598 1.1298 1.0622 1.0696 1.0668 1.0663 1.0657 1.0497 1.0841 1.0614 1.0538 1.0783 1.0550 1.0676 1.0662 1.0659 1.0738 1.0669 1.0671 0.0036 0.0057 0.0092 0.0135 0.0132 0.0143 0.0206 0.0229 0.0281 0.0344 0.0540 0.0710 0.0940 0.0640 0.0639 0.1046 0.0635 0.1490 0.1586 0.1756 0.0657 0.0561 0.1253 0.0649 0.0726 0.1965 0.1909 0.0709 0.1958 0.1223 0.2496 0.1191 0.1128 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0428219 1.561E-9 1.411E-5 0.2348328 0.260766 -1012.7820559 -1012.7811118 -1012.8633411 10.8100477,-10.7152335,-0.0948143,-5.4275551,5.4482323,-0.7746291 C01 [X(B1F3H18O9)] 2.2028561 1.3654114 -0.0423176 2.3468692 0.0884008 -0.038117 0.0881326 2.3390855 0.0012572 -0.0848114 0.0171388 2.3707302 -1.2515739 0.0883568 -0.1552338 0.1098629 -0.6124189 0.0251145 -0.139667 0.019428 -0.6448575 -0.8027738 -0.0238445 -0.0840938 -0.030434 -0.7101954 -0.2445678 -0.0510236 -0.2407555 -1.3528722 -0.6219336 0.1259961 0.0235659 0.1081985 -1.287521 -0.0887918 0.0315855 -0.0708864 -0.602892 -1.5588473 0.0465857 0.202471 0.0445698 -1.5176886 0.1949473 0.2059503 0.1798832 -0.8810595 1.692766 -0.3349054 0.0161475 -0.3633295 0.4119289 0.0275132 0.0347616 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; Gaussian 16 30-Sep-2022 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1085.8861824402 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) -0.0336875998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394466 0.000000 1.432260 2.296946 0.000000 1.392316 2.314146 2.303175 0.000000 1.489992 2.342198 2.392350 2.335165 0.000000 2.148480 3.271255 2.783781 2.566429 1.032213 0.000000 2.149678 2.649247 2.708808 3.267919 1.024793 1.686721 0.000000 5.857620 7.044201 5.479154 6.277998 4.989137 4.202618 4.881930 0.000000 5.397890 6.027199 4.853928 6.485915 4.622186 4.531148 3.880827 3.497534 0.000000 3.029300 4.072100 1.906273 3.719011 3.215861 3.097695 3.270695 3.981506 3.686748 0.000000 3.499133 3.670752 3.718151 4.741942 2.551381 3.047167 1.527069 5.072066 3.068700 3.894751 0.000000 3.641516 3.661550 3.565739 4.991863 3.065848 3.652981 2.103440 5.456928 2.962419 3.736807 0.998918 0.000000 3.467117 4.710580 3.838229 3.486136 2.536704 1.504773 3.044205 3.324163 4.822135 3.548508 4.137519 4.790803 0.000000 3.546836 4.881460 3.819575 3.246146 2.993193 2.029770 3.673670 3.671860 5.459310 3.554627 4.889513 5.444458 0.966274 0.000000 4.024273 3.942297 4.458055 5.231167 3.049298 3.631153 2.091121 5.842494 3.794681 4.831540 0.966126 1.576041 4.750359 5.546197 0.000000 3.917106 5.165662 3.977877 4.149703 2.979005 2.023229 3.223620 2.354022 4.089045 3.214995 4.031527 4.612712 0.988814 1.559440 4.744976 0.000000 5.398751 6.061440 5.094314 6.427101 4.389086 4.211476 3.645196 3.217183 0.978523 4.062446 2.837096 3.044713 4.400444 5.150352 3.461428 3.694190 0.000000 4.718351 5.262083 4.588042 5.815655 3.655233 3.638410 2.813969 3.738762 1.533389 3.911811 1.881490 2.223490 4.108053 4.911511 2.494313 3.587635 0.977107 0.000000 4.931828 6.092288 4.571619 5.440736 4.071744 3.345397 3.947346 0.964986 2.971079 3.172120 4.202941 4.580115 2.694561 3.129836 5.012974 1.711138 2.714765 3.055039 0.000000 5.035250 6.038314 4.699179 5.759262 4.061384 3.512300 3.691644 1.571855 2.109054 3.386107 3.598320 3.957792 3.188394 3.805349 4.370881 2.289666 1.735951 2.176225 0.990245 0.000000 3.970585 5.013691 2.872125 4.617736 3.978668 3.718557 3.928135 3.464934 3.356918 0.969902 4.326167 4.153177 3.876437 3.897700 5.290685 3.314681 3.825002 3.912962 2.794919 3.037259 0.000000 4.143458 5.289526 3.320741 4.725625 3.823929 3.356034 3.772430 2.509514 3.055470 1.546652 4.173327 4.205785 3.227944 3.345922 5.122638 2.513613 3.319539 3.494564 1.827963 2.201397 0.978973 0.000000 3.659371 3.300548 2.845208 4.749292 4.500597 5.212246 4.253984 7.390814 5.410382 3.734107 4.384784 3.628683 6.431310 6.580881 4.907963 6.399491 5.954058 5.434479 6.499196 6.286228 4.369942 5.102229 0.000000 2.777724 2.652665 1.889142 3.824838 3.722353 4.382644 3.631100 6.762777 5.184320 3.005488 4.056227 3.466877 5.576830 5.669631 4.665395 5.603071 5.643665 5.109999 5.855650 5.747986 3.766494 4.458510 0.970914 0.000000 3.790769 3.080775 3.294192 4.834060 4.709811 5.539736 4.500193 8.126893 6.120820 4.505145 4.668313 3.961190 6.868205 7.029330 5.032516 6.948842 6.584698 5.964867 7.206259 6.977824 5.220126 5.900823 0.965761 1.532290 0.000000 5.365406 5.911335 4.405594 6.476626 5.091447 5.151353 4.466374 4.445696 1.856547 3.149419 3.869311 3.325869 5.614436 6.019650 4.685914 4.937183 2.809201 3.068676 3.880312 3.361654 2.742492 2.999271 4.352157 4.284897 5.205467 0.000000 4.794772 5.508735 3.736002 5.784907 4.627761 4.594227 4.175505 3.974703 2.222824 2.257229 3.926692 3.490550 4.976706 5.266649 4.838006 4.314529 3.037125 3.247853 3.358690 3.070495 1.767104 2.141739 4.151624 3.898698 5.047847 0.986976 0.000000 6.208449 6.745725 5.142953 7.279358 6.019019 6.051356 5.422489 4.929560 2.563721 3.791346 4.814024 4.227030 6.430328 6.776388 5.602231 5.703124 3.537078 3.931590 4.501149 4.038756 3.244500 3.573036 4.852885 4.885818 5.740506 0.964857 1.565203 0.000000 4.429642 4.304548 3.888380 5.798614 4.324903 4.921138 3.519943 6.233860 3.298187 3.924146 2.665833 1.672526 6.019568 6.531037 3.137622 5.734254 3.814140 3.308967 5.406068 4.803874 4.224164 4.587499 2.793219 3.038033 3.268582 2.773748 3.143237 3.448297 0.000000 4.685321 4.825549 3.934064 5.991547 4.526773 4.941101 3.760748 5.601227 2.619091 3.498932 2.957745 2.085073 5.844644 6.326428 3.608635 5.416131 3.317643 3.043091 4.838380 4.240672 3.594311 3.960817 3.153827 3.298660 3.834030 1.804773 2.269824 2.474740 0.980451 0.000000 4.003251 3.778779 3.351661 5.334783 4.229306 4.900660 3.598082 6.587458 3.985770 3.684330 3.129438 2.187356 6.081209 6.472893 3.634628 5.887105 4.526397 4.002571 5.718575 5.258644 4.124625 4.647706 1.815821 2.161336 2.328585 3.179796 3.320014 3.799625 0.980687 1.553674 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1859,-.4963,-.0253;-2.9349,.4682,-.6986;-1.4852,.1363,1.0519;-2.9795,-1.5213,.4827;-1.2121,-1.0931,-.9822;-.7107,-1.93,-.6451;-.5558,-.4428,-1.4257;3.1764,-2.7262,.74;3.0894,.5348,-.5214;.2643,-.1984,1.7311;.4581,.4792,-2.0994;.4827,1.3722,-1.6526;.0174,-3.1679,-.1958;-.4101,-3.5014,.604;.2416,.6398,-3.0272;.9213,-2.8791,.0824;3.0721,-.1654,-1.2047;2.2167,-.0195,-1.654;2.422,-2.173,.5032;2.7434,-1.5146,-.1629;1.1569,-.2635,2.1048;1.5754,-1.0132,1.6344;-1.5203,2.9778,.9121;-1.6341,2.0192,1.0157;-2.3056,3.2653,.429;2.635,1.6847,.8635;2.1203,1.0462,1.4126;3.2293,2.1495,1.465;.6921,2.7849,-.7821;1.4054,2.5095,-.1684;-.0945,2.9123,-.2105; 0.5158695 0.4143454 0.3097860 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= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04282189970 -1013.04282190 1 1.009741355340e+03 -4.572086358417e+03 1.463437011272e+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. PT137.800S Fri Sep 30 00:42:15 2022 -24.66046 -24.65115 -24.65077 -19.16620 -19.13978 -19.13775 -19.13245 -19.13178 -19.12947 -19.12189 -19.11852 -19.11593 -6.87357 -1.21194 -1.16853 -1.16624 -1.06692 -1.03101 -1.03084 -1.02130 -1.02034 -1.01503 -1.00758 -1.00118 -0.99537 -0.59846 -0.58718 -0.55351 -0.54767 -0.54590 -0.54286 -0.53987 -0.53822 -0.52635 -0.52505 -0.52294 -0.51162 -0.50282 -0.45029 -0.44143 -0.43470 -0.42985 -0.42162 -0.41526 -0.41031 -0.40356 -0.39647 -0.39607 -0.39372 -0.38467 -0.38027 -0.37588 -0.36889 -0.34161 -0.33649 -0.33246 -0.32905 -0.32784 -0.32273 -0.32053 -0.31962 -0.00578 0.01831 0.02342 0.03045 0.05259 0.05860 0.07187 0.08095 0.09622 0.09868 0.10934 0.11269 0.12128 0.12769 0.12998 0.13572 0.14359 0.14476 0.15750 0.16489 0.16531 0.17769 0.17996 0.18622 0.18764 0.18944 0.19749 0.20260 0.20674 0.21651 0.21903 0.22144 0.22667 0.23315 0.23710 0.24299 0.24681 0.25250 0.25466 0.25889 0.26400 0.26953 0.27434 0.27650 0.28063 0.28255 0.28723 0.29072 0.29430 0.30097 0.30432 0.30804 0.31041 0.31146 0.31734 0.33528 0.33876 0.35053 0.35454 0.36311 0.37267 0.37885 0.39325 0.40522 0.41566 0.42881 0.45099 0.45778 0.47147 0.48252 0.49320 0.49667 0.51230 0.51957 0.53078 0.53641 0.55130 0.55522 0.56910 0.57136 0.57391 0.58547 0.59558 0.60042 0.60565 0.61574 0.62826 0.63160 0.64506 0.65225 0.66324 0.68242 0.70504 0.70705 0.71787 0.77875 0.94521 0.94683 0.94988 0.96674 0.97247 0.98659 0.98849 0.99817 1.00818 1.01629 1.02931 1.03301 1.03903 1.04444 1.05358 1.06050 1.06895 1.07566 1.08047 1.08622 1.09478 1.09941 1.11850 1.12358 1.13587 1.14429 1.15986 1.16181 1.19238 1.23945 1.24799 1.25376 1.26372 1.27114 1.28532 1.30171 1.30949 1.32314 1.32421 1.34040 1.34446 1.34880 1.35235 1.36498 1.37083 1.37546 1.39246 1.39894 1.40316 1.41422 1.42445 1.43038 1.43815 1.44851 1.46352 1.47693 1.48311 1.48646 1.49979 1.51217 1.52344 1.53107 1.54102 1.54651 1.54814 1.56628 1.58345 1.59701 1.61162 1.62393 1.65057 1.66164 1.67109 1.68373 1.70323 1.72630 1.73284 1.76207 1.78387 1.79018 1.80395 1.82326 1.82721 1.86121 1.88788 1.96941 1.99793 2.01289 2.03232 2.04461 2.05160 2.05512 2.06595 2.10403 2.19885 2.20554 2.21629 2.24128 2.28453 2.30414 2.31570 2.34356 2.34962 2.36726 2.39683 2.40354 2.41102 2.41951 2.46706 2.47595 2.54097 2.56171 2.59406 2.62128 2.63119 2.68593 2.70312 2.71603 2.72294 2.72889 2.74837 2.79058 2.79816 2.82633 2.84859 2.86613 2.89319 2.91140 3.07658 3.08516 3.09031 3.09797 3.10634 3.10836 3.11474 3.13733 3.14466 3.14724 3.15675 3.15913 3.17263 3.18997 3.21229 3.21275 3.22471 3.26649 3.29182 3.30105 3.30742 3.31441 3.32203 3.34632 3.34942 3.38864 3.46839 3.61191 3.68021 3.70065 3.70135 3.71545 3.72985 3.75417 3.75667 3.76990 3.79716 3.80501 3.80892 3.82236 3.82949 3.84249 3.88339 3.88820 3.89753 3.91916 3.92475 3.93447 3.93859 3.94430 3.95169 3.95556 3.96491 3.97223 4.08187 4.23631 4.25413 4.39022 4.63587 4.65148 4.99230 5.00725 5.01402 5.02610 5.03764 5.03909 5.05696 5.07200 5.10398 5.36468 5.37688 5.38776 5.41945 5.44024 5.45683 5.47694 5.50220 5.56167 5.63047 5.64879 5.65652 5.67613 5.68379 5.70368 5.72501 5.74940 5.79773 6.31895 6.32566 6.35891 6.40095 6.41082 6.43811 6.53136 6.62386 6.64368 14.55326 49.88320 49.88715 49.91102 49.91584 49.91975 49.93854 49.94068 49.95774 49.97717 66.82513 66.83466 66.85123 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.943981 -0.398340 -0.426117 -0.417171 -0.897283 0.583910 0.586255 0.356989 0.355362 0.330322 -0.792698 0.462997 -0.750090 0.323296 0.344608 0.448770 -0.696810 0.350481 -0.783092 0.417339 -0.703226 0.380177 -0.664796 0.335363 0.310735 -0.761089 0.398727 0.357341 -0.809496 0.391211 0.422346 -0.00000 6.1796 -2.2061 -0.5934 6.5883 -90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578 -5.9863 4.0127 1.9736 -10.9758 11.5659 -5.9578 69.1072 -54.0779 -52.6102 18.7157 20.6691 50.7914 -1.1095 1.5829 33.9943 9.8067 -2092.8026 -1675.4079 -639.3343 -121.5005 176.0364 -114.8192 -99.0998 10.8606 -25.8081 -435.5149 -480.8629 -403.6815 23.5247 83.2980 27.9725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0428219 RMSD=2.451e-09 Dipole=2.2028562,1.3654115,-0.0423168 Quadrupole=10.8100495,-10.7152354,-0.0948141,-5.4275558,5.4482319,-0.774631 PG=C01 [X(B1F3H18O9)] 0 -1.1146680209 -1.7714055952 -0.7236818043 0 -2.4355771678 -1.4825333349 -1.0646890155 0 -0.9040075393 -1.4074940252 0.6454637953 0 -0.8084941042 -3.1190826344 -0.8927033868 0 -0.2133128178 -0.9759985824 -1.6040009739 0 0.7879000729 -1.2227116553 -1.5574302725 0 -0.328374774 0.0417300204 -1.5694939246 0 4.2103279059 0.4998607869 0.1693372765 0 1.5623267195 2.7682712194 0.4434739995 0 0.6296004628 -0.6441128853 1.4816286867 0 -0.4443687691 1.5641300593 -1.5415045956 0 -0.9896970821 1.8677677221 -0.7615955332 0 2.2505960534 -1.5753252405 -1.5345156572 0 2.3557007009 -2.4164901555 -1.0707488521 0 -0.8774826133 1.9094017021 -2.3330847024 0 2.696009293 -0.8980946186 -0.968195861 0 1.9291736558 2.6796236413 -0.4593390879 0 1.1702565883 2.3489197065 -0.9783939474 0 3.2641670946 0.3676870563 0.0332969067 0 2.8786802916 1.2501695658 -0.1973755484 0 1.340924723 -0.2094621485 1.9774181143 0 2.0733751922 -0.1089972784 1.3356927352 0 -3.005537052 0.1717900241 1.7338783754 0 -2.3697192456 -0.4756437994 1.3885674509 0 -3.8262634538 -0.0171898199 1.2612373256 0 0.6873219864 2.453010187 2.0502548576 0 0.9078988083 1.4956119099 2.1443583992 0 0.8596150286 2.8614557152 2.9072474527 0 -1.7081670734 2.3968151645 0.6530606061 0 -0.9197104466 2.482955207 1.2294279222 0 -2.2176227296 1.6512408899 1.0355797731 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1085.8861824402 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) -0.0336875998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394466 0.000000 1.432260 2.296946 0.000000 1.392316 2.314146 2.303175 0.000000 1.489992 2.342198 2.392350 2.335165 0.000000 2.148480 3.271255 2.783781 2.566429 1.032213 0.000000 2.149678 2.649247 2.708808 3.267919 1.024793 1.686721 0.000000 5.857620 7.044201 5.479154 6.277998 4.989137 4.202618 4.881930 0.000000 5.397890 6.027199 4.853928 6.485915 4.622186 4.531148 3.880827 3.497534 0.000000 3.029300 4.072100 1.906273 3.719011 3.215861 3.097695 3.270695 3.981506 3.686748 0.000000 3.499133 3.670752 3.718151 4.741942 2.551381 3.047167 1.527069 5.072066 3.068700 3.894751 0.000000 3.641516 3.661550 3.565739 4.991863 3.065848 3.652981 2.103440 5.456928 2.962419 3.736807 0.998918 0.000000 3.467117 4.710580 3.838229 3.486136 2.536704 1.504773 3.044205 3.324163 4.822135 3.548508 4.137519 4.790803 0.000000 3.546836 4.881460 3.819575 3.246146 2.993193 2.029770 3.673670 3.671860 5.459310 3.554627 4.889513 5.444458 0.966274 0.000000 4.024273 3.942297 4.458055 5.231167 3.049298 3.631153 2.091121 5.842494 3.794681 4.831540 0.966126 1.576041 4.750359 5.546197 0.000000 3.917106 5.165662 3.977877 4.149703 2.979005 2.023229 3.223620 2.354022 4.089045 3.214995 4.031527 4.612712 0.988814 1.559440 4.744976 0.000000 5.398751 6.061440 5.094314 6.427101 4.389086 4.211476 3.645196 3.217183 0.978523 4.062446 2.837096 3.044713 4.400444 5.150352 3.461428 3.694190 0.000000 4.718351 5.262083 4.588042 5.815655 3.655233 3.638410 2.813969 3.738762 1.533389 3.911811 1.881490 2.223490 4.108053 4.911511 2.494313 3.587635 0.977107 0.000000 4.931828 6.092288 4.571619 5.440736 4.071744 3.345397 3.947346 0.964986 2.971079 3.172120 4.202941 4.580115 2.694561 3.129836 5.012974 1.711138 2.714765 3.055039 0.000000 5.035250 6.038314 4.699179 5.759262 4.061384 3.512300 3.691644 1.571855 2.109054 3.386107 3.598320 3.957792 3.188394 3.805349 4.370881 2.289666 1.735951 2.176225 0.990245 0.000000 3.970585 5.013691 2.872125 4.617736 3.978668 3.718557 3.928135 3.464934 3.356918 0.969902 4.326167 4.153177 3.876437 3.897700 5.290685 3.314681 3.825002 3.912962 2.794919 3.037259 0.000000 4.143458 5.289526 3.320741 4.725625 3.823929 3.356034 3.772430 2.509514 3.055470 1.546652 4.173327 4.205785 3.227944 3.345922 5.122638 2.513613 3.319539 3.494564 1.827963 2.201397 0.978973 0.000000 3.659371 3.300548 2.845208 4.749292 4.500597 5.212246 4.253984 7.390814 5.410382 3.734107 4.384784 3.628683 6.431310 6.580881 4.907963 6.399491 5.954058 5.434479 6.499196 6.286228 4.369942 5.102229 0.000000 2.777724 2.652665 1.889142 3.824838 3.722353 4.382644 3.631100 6.762777 5.184320 3.005488 4.056227 3.466877 5.576830 5.669631 4.665395 5.603071 5.643665 5.109999 5.855650 5.747986 3.766494 4.458510 0.970914 0.000000 3.790769 3.080775 3.294192 4.834060 4.709811 5.539736 4.500193 8.126893 6.120820 4.505145 4.668313 3.961190 6.868205 7.029330 5.032516 6.948842 6.584698 5.964867 7.206259 6.977824 5.220126 5.900823 0.965761 1.532290 0.000000 5.365406 5.911335 4.405594 6.476626 5.091447 5.151353 4.466374 4.445696 1.856547 3.149419 3.869311 3.325869 5.614436 6.019650 4.685914 4.937183 2.809201 3.068676 3.880312 3.361654 2.742492 2.999271 4.352157 4.284897 5.205467 0.000000 4.794772 5.508735 3.736002 5.784907 4.627761 4.594227 4.175505 3.974703 2.222824 2.257229 3.926692 3.490550 4.976706 5.266649 4.838006 4.314529 3.037125 3.247853 3.358690 3.070495 1.767104 2.141739 4.151624 3.898698 5.047847 0.986976 0.000000 6.208449 6.745725 5.142953 7.279358 6.019019 6.051356 5.422489 4.929560 2.563721 3.791346 4.814024 4.227030 6.430328 6.776388 5.602231 5.703124 3.537078 3.931590 4.501149 4.038756 3.244500 3.573036 4.852885 4.885818 5.740506 0.964857 1.565203 0.000000 4.429642 4.304548 3.888380 5.798614 4.324903 4.921138 3.519943 6.233860 3.298187 3.924146 2.665833 1.672526 6.019568 6.531037 3.137622 5.734254 3.814140 3.308967 5.406068 4.803874 4.224164 4.587499 2.793219 3.038033 3.268582 2.773748 3.143237 3.448297 0.000000 4.685321 4.825549 3.934064 5.991547 4.526773 4.941101 3.760748 5.601227 2.619091 3.498932 2.957745 2.085073 5.844644 6.326428 3.608635 5.416131 3.317643 3.043091 4.838380 4.240672 3.594311 3.960817 3.153827 3.298660 3.834030 1.804773 2.269824 2.474740 0.980451 0.000000 4.003251 3.778779 3.351661 5.334783 4.229306 4.900660 3.598082 6.587458 3.985770 3.684330 3.129438 2.187356 6.081209 6.472893 3.634628 5.887105 4.526397 4.002571 5.718575 5.258644 4.124625 4.647706 1.815821 2.161336 2.328585 3.179796 3.320014 3.799625 0.980687 1.553674 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1859,-.4963,-.0253;-2.9349,.4682,-.6986;-1.4852,.1363,1.0519;-2.9795,-1.5213,.4827;-1.2121,-1.0931,-.9822;-.7107,-1.93,-.6451;-.5558,-.4428,-1.4257;3.1764,-2.7262,.74;3.0894,.5348,-.5214;.2643,-.1984,1.7311;.4581,.4792,-2.0994;.4827,1.3722,-1.6526;.0174,-3.1679,-.1958;-.4101,-3.5014,.604;.2416,.6398,-3.0272;.9213,-2.8791,.0824;3.0721,-.1654,-1.2047;2.2167,-.0195,-1.654;2.422,-2.173,.5032;2.7434,-1.5146,-.1629;1.1569,-.2635,2.1048;1.5754,-1.0132,1.6344;-1.5203,2.9778,.9121;-1.6341,2.0192,1.0157;-2.3056,3.2653,.429;2.635,1.6847,.8635;2.1203,1.0462,1.4126;3.2293,2.1495,1.465;.6921,2.7849,-.7821;1.4054,2.5095,-.1684;-.0945,2.9123,-.2105; 0.5158695 0.4143454 0.3097860 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= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04282189970 -1013.04282190 1 1.009741355340e+03 -4.572086358417e+03 1.463437011272e+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. 1 Singlet-A 7.7659 159.65 0.0363 0.000 60 62 0.33667 61 62 0.58495 -1012.75743109 2 Singlet-A 7.8032 158.89 0.0166 0.000 59 62 0.64264 59 65 0.10263 60 62 0.19773 3 Singlet-A 7.8229 158.49 0.0676 0.000 59 62 -0.21681 60 62 0.54989 60 64 0.12870 61 62 -0.32712 4 Singlet-A 7.9239 156.47 0.0657 0.000 57 62 0.44505 57 63 0.18934 58 62 0.46653 58 63 0.14117 5 Singlet-A 8.0068 154.85 0.0699 0.000 57 62 0.46823 58 62 -0.46398 58 64 -0.14844 6 Singlet-A 8.0805 153.44 0.0185 0.000 55 62 -0.13526 56 62 0.64333 56 63 -0.17400 7 Singlet-A 8.1814 151.54 0.0747 0.000 55 62 0.65217 55 63 -0.14326 56 62 0.12993 8 Singlet-A 8.3041 149.30 0.0721 0.000 54 62 0.66238 55 63 0.13867 9 Singlet-A 8.5763 144.57 0.0032 0.000 57 63 -0.10370 60 62 -0.10478 60 63 0.37114 61 63 0.54123 10 Singlet-A 8.6443 143.43 0.0018 0.000 59 63 0.65105 61 63 -0.13126 11 Singlet-A 8.6567 143.22 0.0252 0.000 59 63 -0.17725 60 63 0.51333 60 64 -0.14862 61 63 -0.34181 61 64 0.16277 12 Singlet-A 8.7075 142.39 0.0163 0.000 57 62 -0.18489 57 63 0.36797 58 63 0.27668 61 63 0.17791 61 64 0.39673 13 Singlet-A 8.7144 142.28 0.0004 0.000 57 63 -0.27407 58 62 0.12029 58 63 -0.21289 60 63 -0.23937 60 64 -0.26111 61 64 0.40420 61 66 0.10756 14 Singlet-A 8.7376 141.90 0.0150 0.000 57 63 -0.12217 58 63 -0.10724 60 62 -0.11560 60 64 0.56492 60 66 0.11405 61 64 0.29765 15 Singlet-A 8.7878 141.09 0.0238 0.000 59 64 0.64820 59 65 0.10421 59 66 0.12873 16 Singlet-A 8.8446 140.18 0.0179 0.000 56 63 0.22386 57 63 0.10823 57 64 -0.23175 57 66 -0.12057 58 62 -0.14798 58 63 -0.15218 58 64 0.37005 58 65 0.10023 58 66 0.15383 59 64 -0.12422 60 64 -0.13032 61 65 -0.23987 17 Singlet-A 8.8546 140.02 0.0211 0.000 54 62 0.11547 54 63 0.10002 55 63 -0.24851 56 62 0.16335 56 63 0.45065 58 63 -0.16000 58 64 -0.21278 61 65 0.11263 18 Singlet-A 8.8621 139.90 0.0240 0.000 57 63 0.11833 57 64 -0.11376 58 64 0.13720 60 65 0.37908 61 65 0.50614 19 Singlet-A 8.8967 139.36 0.0074 0.000 53 62 0.14383 55 63 -0.17354 56 63 0.14222 57 63 -0.34479 58 63 0.48397 58 64 0.10464 60 65 0.14224 20 Singlet-A 8.9258 138.90 0.0259 0.000 53 62 -0.14619 54 63 -0.10652 55 62 0.14301 55 63 0.42580 56 62 0.14131 56 63 0.29884 56 64 -0.23684 56 67 -0.15604 58 63 0.13128 60 65 -0.10993 PT6815.900S Fri Sep 30 00:56:29 2022 -24.66046 -24.65115 -24.65077 -19.16620 -19.13978 -19.13775 -19.13245 -19.13178 -19.12947 -19.12189 -19.11852 -19.11593 -6.87357 -1.21194 -1.16853 -1.16624 -1.06692 -1.03101 -1.03084 -1.02130 -1.02034 -1.01503 -1.00758 -1.00118 -0.99537 -0.59846 -0.58718 -0.55351 -0.54767 -0.54590 -0.54286 -0.53987 -0.53822 -0.52635 -0.52505 -0.52294 -0.51162 -0.50282 -0.45029 -0.44143 -0.43470 -0.42985 -0.42162 -0.41526 -0.41031 -0.40356 -0.39647 -0.39607 -0.39372 -0.38467 -0.38027 -0.37588 -0.36889 -0.34161 -0.33649 -0.33246 -0.32905 -0.32784 -0.32273 -0.32053 -0.31962 -0.00578 0.01831 0.02342 0.03045 0.05259 0.05860 0.07187 0.08095 0.09622 0.09868 0.10934 0.11269 0.12128 0.12769 0.12998 0.13572 0.14359 0.14476 0.15750 0.16489 0.16531 0.17769 0.17996 0.18622 0.18764 0.18944 0.19749 0.20260 0.20674 0.21651 0.21903 0.22144 0.22667 0.23315 0.23710 0.24299 0.24681 0.25250 0.25466 0.25889 0.26400 0.26953 0.27434 0.27650 0.28063 0.28255 0.28723 0.29072 0.29430 0.30097 0.30432 0.30804 0.31041 0.31146 0.31734 0.33528 0.33876 0.35053 0.35454 0.36311 0.37267 0.37885 0.39325 0.40522 0.41566 0.42881 0.45099 0.45778 0.47147 0.48252 0.49320 0.49667 0.51230 0.51957 0.53078 0.53641 0.55130 0.55522 0.56910 0.57136 0.57391 0.58547 0.59558 0.60042 0.60565 0.61574 0.62826 0.63160 0.64506 0.65225 0.66324 0.68242 0.70504 0.70705 0.71787 0.77875 0.94521 0.94683 0.94988 0.96674 0.97247 0.98659 0.98849 0.99817 1.00818 1.01629 1.02931 1.03301 1.03903 1.04444 1.05358 1.06050 1.06895 1.07566 1.08047 1.08622 1.09478 1.09941 1.11850 1.12358 1.13587 1.14429 1.15986 1.16181 1.19238 1.23945 1.24799 1.25376 1.26372 1.27114 1.28532 1.30171 1.30949 1.32314 1.32421 1.34040 1.34446 1.34880 1.35235 1.36498 1.37083 1.37546 1.39246 1.39894 1.40316 1.41422 1.42445 1.43038 1.43815 1.44851 1.46352 1.47693 1.48311 1.48646 1.49979 1.51217 1.52344 1.53107 1.54102 1.54651 1.54814 1.56628 1.58345 1.59701 1.61162 1.62393 1.65057 1.66164 1.67109 1.68373 1.70323 1.72630 1.73284 1.76207 1.78387 1.79018 1.80395 1.82326 1.82721 1.86121 1.88788 1.96941 1.99793 2.01289 2.03232 2.04461 2.05160 2.05512 2.06595 2.10403 2.19885 2.20554 2.21629 2.24128 2.28453 2.30414 2.31570 2.34356 2.34962 2.36726 2.39683 2.40354 2.41102 2.41951 2.46706 2.47595 2.54097 2.56171 2.59406 2.62128 2.63119 2.68593 2.70312 2.71603 2.72294 2.72889 2.74837 2.79058 2.79816 2.82633 2.84859 2.86613 2.89319 2.91140 3.07658 3.08516 3.09031 3.09797 3.10634 3.10836 3.11474 3.13733 3.14466 3.14724 3.15675 3.15913 3.17263 3.18997 3.21229 3.21275 3.22471 3.26649 3.29182 3.30105 3.30742 3.31441 3.32203 3.34632 3.34942 3.38864 3.46839 3.61191 3.68021 3.70065 3.70135 3.71545 3.72985 3.75417 3.75667 3.76990 3.79716 3.80501 3.80892 3.82236 3.82949 3.84249 3.88339 3.88820 3.89753 3.91916 3.92475 3.93447 3.93859 3.94430 3.95169 3.95556 3.96491 3.97223 4.08187 4.23631 4.25413 4.39022 4.63587 4.65148 4.99230 5.00725 5.01402 5.02610 5.03764 5.03909 5.05696 5.07200 5.10398 5.36468 5.37688 5.38776 5.41945 5.44024 5.45683 5.47694 5.50220 5.56167 5.63047 5.64879 5.65652 5.67613 5.68379 5.70368 5.72501 5.74940 5.79773 6.31895 6.32566 6.35891 6.40095 6.41082 6.43811 6.53136 6.62386 6.64368 14.55326 49.88320 49.88715 49.91102 49.91584 49.91975 49.93854 49.94068 49.95774 49.97717 66.82513 66.83466 66.85123 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.943981 -0.398340 -0.426117 -0.417171 -0.897283 0.583910 0.586255 0.356989 0.355362 0.330322 -0.792698 0.462997 -0.750090 0.323296 0.344608 0.448770 -0.696810 0.350481 -0.783092 0.417339 -0.703226 0.380177 -0.664796 0.335363 0.310735 -0.761089 0.398727 0.357341 -0.809496 0.391211 0.422346 -0.00000 6.1796 -2.2061 -0.5934 6.5883 -90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578 -5.9863 4.0127 1.9736 -10.9758 11.5659 -5.9578 69.1072 -54.0779 -52.6102 18.7157 20.6691 50.7914 -1.1095 1.5829 33.9943 9.8067 -2092.8026 -1675.4079 -639.3343 -121.5005 176.0364 -114.8192 -99.0998 10.8606 -25.8081 -435.5149 -480.8629 -403.6815 23.5247 83.2980 27.9725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0428219 RMSD=2.451e-09 PG=C01 [X(B1F3H18O9)] 0 -1.1146680209 -1.7714055952 -0.7236818043 0 -2.4355771678 -1.4825333349 -1.0646890155 0 -0.9040075393 -1.4074940252 0.6454637953 0 -0.8084941042 -3.1190826344 -0.8927033868 0 -0.2133128178 -0.9759985824 -1.6040009739 0 0.7879000729 -1.2227116553 -1.5574302725 0 -0.328374774 0.0417300204 -1.5694939246 0 4.2103279059 0.4998607869 0.1693372765 0 1.5623267195 2.7682712194 0.4434739995 0 0.6296004628 -0.6441128853 1.4816286867 0 -0.4443687691 1.5641300593 -1.5415045956 0 -0.9896970821 1.8677677221 -0.7615955332 0 2.2505960534 -1.5753252405 -1.5345156572 0 2.3557007009 -2.4164901555 -1.0707488521 0 -0.8774826133 1.9094017021 -2.3330847024 0 2.696009293 -0.8980946186 -0.968195861 0 1.9291736558 2.6796236413 -0.4593390879 0 1.1702565883 2.3489197065 -0.9783939474 0 3.2641670946 0.3676870563 0.0332969067 0 2.8786802916 1.2501695658 -0.1973755484 0 1.340924723 -0.2094621485 1.9774181143 0 2.0733751922 -0.1089972784 1.3356927352 0 -3.005537052 0.1717900241 1.7338783754 0 -2.3697192456 -0.4756437994 1.3885674509 0 -3.8262634538 -0.0171898199 1.2612373256 0 0.6873219864 2.453010187 2.0502548576 0 0.9078988083 1.4956119099 2.1443583992 0 0.8596150286 2.8614557152 2.9072474527 0 -1.7081670734 2.3968151645 0.6530606061 0 -0.9197104466 2.482955207 1.2294279222 0 -2.2176227296 1.6512408899 1.0355797731 Gaussian 16 30-Sep-2022 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1147,-1.7714,-.7237;-2.4356,-1.4825,-1.0647;-.904,-1.4075,.6455;-.8085,-3.1191,-.8927;-.2133,-.976,-1.604;.7879,-1.2227,-1.5574;-.3284,.0417,-1.5695;4.2103,.4999,.1693;1.5623,2.7683,.4435;.6296,-.6441,1.4816;-.4444,1.5641,-1.5415;-.9897,1.8678,-.7616;2.2506,-1.5753,-1.5345;2.3557,-2.4165,-1.0707;-.8775,1.9094,-2.3331;2.696,-.8981,-.9682;1.9292,2.6796,-.4593;1.1703,2.3489,-.9784;3.2642,.3677,.0333;2.8787,1.2502,-.1974;1.3409,-.2095,1.9774;2.0734,-.109,1.3357;-3.0055,.1718,1.7339;-2.3697,-.4756,1.3886;-3.8263,-.0172,1.2612;.6873,2.453,2.0503;.9079,1.4956,2.1444;.8596,2.8615,2.9072;-1.7082,2.3968,.6531;-.9197,2.483,1.2294;-2.2176,1.6512,1.0356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (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 1085.8861824402 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) -0.0336875998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394466 0.000000 1.432260 2.296946 0.000000 1.392316 2.314146 2.303175 0.000000 1.489992 2.342198 2.392350 2.335165 0.000000 2.148480 3.271255 2.783781 2.566429 1.032213 0.000000 2.149678 2.649247 2.708808 3.267919 1.024793 1.686721 0.000000 5.857620 7.044201 5.479154 6.277998 4.989137 4.202618 4.881930 0.000000 5.397890 6.027199 4.853928 6.485915 4.622186 4.531148 3.880827 3.497534 0.000000 3.029300 4.072100 1.906273 3.719011 3.215861 3.097695 3.270695 3.981506 3.686748 0.000000 3.499133 3.670752 3.718151 4.741942 2.551381 3.047167 1.527069 5.072066 3.068700 3.894751 0.000000 3.641516 3.661550 3.565739 4.991863 3.065848 3.652981 2.103440 5.456928 2.962419 3.736807 0.998918 0.000000 3.467117 4.710580 3.838229 3.486136 2.536704 1.504773 3.044205 3.324163 4.822135 3.548508 4.137519 4.790803 0.000000 3.546836 4.881460 3.819575 3.246146 2.993193 2.029770 3.673670 3.671860 5.459310 3.554627 4.889513 5.444458 0.966274 0.000000 4.024273 3.942297 4.458055 5.231167 3.049298 3.631153 2.091121 5.842494 3.794681 4.831540 0.966126 1.576041 4.750359 5.546197 0.000000 3.917106 5.165662 3.977877 4.149703 2.979005 2.023229 3.223620 2.354022 4.089045 3.214995 4.031527 4.612712 0.988814 1.559440 4.744976 0.000000 5.398751 6.061440 5.094314 6.427101 4.389086 4.211476 3.645196 3.217183 0.978523 4.062446 2.837096 3.044713 4.400444 5.150352 3.461428 3.694190 0.000000 4.718351 5.262083 4.588042 5.815655 3.655233 3.638410 2.813969 3.738762 1.533389 3.911811 1.881490 2.223490 4.108053 4.911511 2.494313 3.587635 0.977107 0.000000 4.931828 6.092288 4.571619 5.440736 4.071744 3.345397 3.947346 0.964986 2.971079 3.172120 4.202941 4.580115 2.694561 3.129836 5.012974 1.711138 2.714765 3.055039 0.000000 5.035250 6.038314 4.699179 5.759262 4.061384 3.512300 3.691644 1.571855 2.109054 3.386107 3.598320 3.957792 3.188394 3.805349 4.370881 2.289666 1.735951 2.176225 0.990245 0.000000 3.970585 5.013691 2.872125 4.617736 3.978668 3.718557 3.928135 3.464934 3.356918 0.969902 4.326167 4.153177 3.876437 3.897700 5.290685 3.314681 3.825002 3.912962 2.794919 3.037259 0.000000 4.143458 5.289526 3.320741 4.725625 3.823929 3.356034 3.772430 2.509514 3.055470 1.546652 4.173327 4.205785 3.227944 3.345922 5.122638 2.513613 3.319539 3.494564 1.827963 2.201397 0.978973 0.000000 3.659371 3.300548 2.845208 4.749292 4.500597 5.212246 4.253984 7.390814 5.410382 3.734107 4.384784 3.628683 6.431310 6.580881 4.907963 6.399491 5.954058 5.434479 6.499196 6.286228 4.369942 5.102229 0.000000 2.777724 2.652665 1.889142 3.824838 3.722353 4.382644 3.631100 6.762777 5.184320 3.005488 4.056227 3.466877 5.576830 5.669631 4.665395 5.603071 5.643665 5.109999 5.855650 5.747986 3.766494 4.458510 0.970914 0.000000 3.790769 3.080775 3.294192 4.834060 4.709811 5.539736 4.500193 8.126893 6.120820 4.505145 4.668313 3.961190 6.868205 7.029330 5.032516 6.948842 6.584698 5.964867 7.206259 6.977824 5.220126 5.900823 0.965761 1.532290 0.000000 5.365406 5.911335 4.405594 6.476626 5.091447 5.151353 4.466374 4.445696 1.856547 3.149419 3.869311 3.325869 5.614436 6.019650 4.685914 4.937183 2.809201 3.068676 3.880312 3.361654 2.742492 2.999271 4.352157 4.284897 5.205467 0.000000 4.794772 5.508735 3.736002 5.784907 4.627761 4.594227 4.175505 3.974703 2.222824 2.257229 3.926692 3.490550 4.976706 5.266649 4.838006 4.314529 3.037125 3.247853 3.358690 3.070495 1.767104 2.141739 4.151624 3.898698 5.047847 0.986976 0.000000 6.208449 6.745725 5.142953 7.279358 6.019019 6.051356 5.422489 4.929560 2.563721 3.791346 4.814024 4.227030 6.430328 6.776388 5.602231 5.703124 3.537078 3.931590 4.501149 4.038756 3.244500 3.573036 4.852885 4.885818 5.740506 0.964857 1.565203 0.000000 4.429642 4.304548 3.888380 5.798614 4.324903 4.921138 3.519943 6.233860 3.298187 3.924146 2.665833 1.672526 6.019568 6.531037 3.137622 5.734254 3.814140 3.308967 5.406068 4.803874 4.224164 4.587499 2.793219 3.038033 3.268582 2.773748 3.143237 3.448297 0.000000 4.685321 4.825549 3.934064 5.991547 4.526773 4.941101 3.760748 5.601227 2.619091 3.498932 2.957745 2.085073 5.844644 6.326428 3.608635 5.416131 3.317643 3.043091 4.838380 4.240672 3.594311 3.960817 3.153827 3.298660 3.834030 1.804773 2.269824 2.474740 0.980451 0.000000 4.003251 3.778779 3.351661 5.334783 4.229306 4.900660 3.598082 6.587458 3.985770 3.684330 3.129438 2.187356 6.081209 6.472893 3.634628 5.887105 4.526397 4.002571 5.718575 5.258644 4.124625 4.647706 1.815821 2.161336 2.328585 3.179796 3.320014 3.799625 0.980687 1.553674 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1859,-.4963,-.0253;-2.9349,.4682,-.6986;-1.4852,.1363,1.0519;-2.9795,-1.5213,.4827;-1.2121,-1.0931,-.9822;-.7107,-1.93,-.6451;-.5558,-.4428,-1.4257;3.1764,-2.7262,.74;3.0894,.5348,-.5214;.2643,-.1984,1.7311;.4581,.4792,-2.0994;.4827,1.3722,-1.6526;.0174,-3.1679,-.1958;-.4101,-3.5014,.604;.2416,.6398,-3.0272;.9213,-2.8791,.0824;3.0721,-.1654,-1.2047;2.2167,-.0195,-1.654;2.422,-2.173,.5032;2.7434,-1.5146,-.1629;1.1569,-.2635,2.1048;1.5754,-1.0132,1.6344;-1.5203,2.9778,.9121;-1.6341,2.0192,1.0157;-2.3056,3.2653,.429;2.635,1.6847,.8635;2.1203,1.0462,1.4126;3.2293,2.1495,1.465;.6921,2.7849,-.7821;1.4054,2.5095,-.1684;-.0945,2.9123,-.2105; 0.5158695 0.4143454 0.3097860 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= 4.32D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04980871072 -1013.08895611347 -0.039147402753 -1013.08913043726 -0.000174323792 -1013.08929014083 -0.000159703563 -1013.08930025739 -0.000010116564 -1013.08930115882 -0.000000901427 -1013.08930119148 -0.000000032657 -1013.08930120215 -0.000000010672 -1013.08930120227 -0.000000000123 -1013.08930120 9 1.009613722474e+03 -4.572415601374e+03 1.463847407793e+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. PT3080.800S Fri Sep 30 01:02:55 2022 -24.65839 -24.64909 -24.64861 -19.16406 -19.13929 -19.13745 -19.13209 -19.13154 -19.12916 -19.12178 -19.11851 -19.11576 -6.86294 -1.20793 -1.16539 -1.16276 -1.06470 -1.03003 -1.02981 -1.02010 -1.01927 -1.01400 -1.00654 -1.00016 -0.99433 -0.59495 -0.58495 -0.55155 -0.54653 -0.54423 -0.54164 -0.53878 -0.53663 -0.52504 -0.52337 -0.52191 -0.50882 -0.49992 -0.44971 -0.44111 -0.43347 -0.42885 -0.42074 -0.41503 -0.41012 -0.40283 -0.39626 -0.39519 -0.39346 -0.38446 -0.37950 -0.37568 -0.36863 -0.34156 -0.33651 -0.33261 -0.32926 -0.32802 -0.32297 -0.32075 -0.31988 -0.00625 0.01770 0.02276 0.02946 0.05126 0.05666 0.06965 0.07917 0.09483 0.09640 0.10781 0.11076 0.11876 0.12548 0.12834 0.13427 0.14034 0.14346 0.15531 0.16283 0.16341 0.17499 0.17815 0.18132 0.18406 0.18674 0.19298 0.19849 0.20214 0.21058 0.21318 0.21789 0.22197 0.22593 0.22786 0.23693 0.24342 0.24730 0.24953 0.25685 0.25981 0.26460 0.26656 0.27140 0.27441 0.27685 0.28107 0.28234 0.28784 0.29465 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1.25318 1.25946 1.26674 1.27322 1.27576 1.28607 1.29131 1.29499 1.30597 1.31810 1.32951 1.34143 1.34336 1.34980 1.36433 1.37455 1.37889 1.38477 1.39207 1.40016 1.40459 1.40825 1.42131 1.43052 1.43452 1.43600 1.44954 1.46137 1.46597 1.47224 1.47852 1.49072 1.50351 1.50917 1.52035 1.52797 1.54081 1.54905 1.55378 1.55899 1.56491 1.57334 1.57962 1.59125 1.61924 1.62368 1.63705 1.64276 1.64896 1.67056 1.68144 1.68217 1.69728 1.70843 1.72445 1.74482 1.74879 1.76971 1.78804 1.79385 1.80932 1.82277 1.84005 1.86227 1.88411 1.89487 1.90971 1.91514 1.95792 1.97667 1.99986 2.04429 2.05216 2.08001 2.09039 2.11228 2.12598 2.14553 2.15157 2.19011 2.21886 2.22232 2.24724 2.26526 2.28477 2.30349 2.31355 2.32325 2.34124 2.35114 2.35330 2.38005 2.40500 2.54862 2.56317 2.62532 2.64187 2.69350 2.71272 2.72674 2.73475 2.74850 2.77479 2.78148 2.79799 2.81088 2.82174 2.82561 2.83231 2.85140 2.88172 2.89190 2.92494 2.95337 2.97520 3.01765 3.02400 3.07684 3.11282 3.13751 3.15711 3.16859 3.17851 3.19027 3.20629 3.23362 3.24975 3.26075 3.27878 3.29410 3.29599 3.30862 3.31456 3.32679 3.34726 3.35058 3.36179 3.37847 3.38617 3.39851 3.41137 3.42233 3.42856 3.43437 3.44506 3.44826 3.45871 3.46900 3.48340 3.49411 3.51264 3.52120 3.52402 3.53183 3.54182 3.54575 3.56295 3.56515 3.58355 3.58989 3.60768 3.63003 3.63469 3.67683 3.68719 3.77116 3.80494 3.81562 3.83131 3.85033 3.86666 3.92915 3.94038 3.99884 4.02940 4.03525 4.03688 4.05552 4.06490 4.08298 4.10475 4.12328 4.15743 4.16618 4.16934 4.19353 4.20544 4.21739 4.23189 4.23513 4.25843 4.26733 4.29910 4.32535 4.33798 4.35098 4.35405 4.37394 4.38627 4.39232 4.41841 4.43857 4.62773 4.63085 4.63825 4.64070 4.64627 4.65107 4.65548 4.67520 4.68363 4.69314 4.70891 4.73603 4.74117 4.74586 4.77821 4.78938 4.79842 4.80486 4.80831 4.82785 4.85463 4.86645 4.87239 4.88433 4.89254 4.89842 4.90753 4.92680 4.94527 4.96373 4.98541 4.98900 5.01434 5.02688 5.03704 5.04193 5.06911 5.08756 5.10521 5.12397 5.14247 5.16848 5.17426 5.17955 5.18772 5.19987 5.21162 5.22004 5.24040 5.24803 5.25276 5.26259 5.28378 5.29091 5.29776 5.30736 5.31097 5.32457 5.33369 5.34992 5.35407 5.35942 5.36123 5.37829 5.39214 5.40764 5.41832 5.42054 5.42733 5.43512 5.44907 5.46034 5.47037 5.48520 5.49522 5.49950 5.51723 5.52699 5.54638 5.55645 5.56899 5.57754 5.58946 5.59193 5.60083 5.60395 5.61213 5.61857 5.64392 5.65023 5.66381 5.68411 5.71026 5.71811 5.72207 5.74153 5.74681 5.75462 5.77295 5.79934 5.81254 5.82724 5.84498 5.87563 5.89735 5.90673 5.94020 5.95558 5.97372 6.09534 6.37759 6.45359 6.47483 6.49199 6.51837 6.62871 6.63830 6.64503 6.64798 6.67302 6.68433 6.72019 6.73278 6.74287 6.75489 6.83818 6.86301 6.90021 6.91860 6.93237 6.94752 6.95858 6.96256 6.97284 6.98059 7.00445 7.00804 7.01622 7.02619 7.04097 7.05050 7.06051 7.07335 7.09446 7.10248 7.12695 7.15775 7.17465 7.18450 7.23025 7.34861 7.37148 7.39318 7.43919 7.45787 7.65896 8.02614 8.05176 14.36675 14.37250 14.37974 14.38363 14.38699 14.39101 14.39825 14.40159 14.41430 14.41720 14.42531 14.42800 14.43258 14.44028 14.44167 14.45221 14.45553 14.46207 14.46875 14.47153 14.48050 14.48255 14.49288 14.51012 14.51969 14.52150 14.60986 14.66961 14.67288 14.67950 14.68260 14.68872 14.69715 14.69803 14.71399 14.78456 14.93966 15.02808 15.03871 15.05615 15.06442 15.07219 15.08536 15.08637 15.09113 16.00021 19.32407 19.34157 19.35271 19.36222 19.37025 19.38011 19.40525 19.43257 19.45173 19.47040 19.47838 19.55183 19.57482 19.60750 19.64058 50.02072 50.02916 50.03526 50.03745 50.05371 50.07245 50.09129 50.09651 50.11603 66.98124 67.06372 67.07867 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.259616 -0.448754 -0.437848 -0.443437 -1.291277 0.697713 0.730302 0.311703 0.374780 0.364658 -0.848886 0.536162 -0.814800 0.293359 0.313158 0.506809 -0.779554 0.385253 -0.772897 0.466969 -0.786439 0.412968 -0.706113 0.377654 0.291871 -0.748208 0.444502 0.320861 -0.904462 0.435616 0.458720 -0.00000 6.2790 -2.1690 -0.6646 6.6763 -90.0228 -79.4973 -81.7267 -10.7368 11.2459 -5.6160 -6.2739 4.2517 2.0222 -10.7368 11.2459 -5.6160 70.9606 -52.1073 -51.4565 18.6257 19.9778 49.1159 -0.4093 1.7814 32.8218 9.5309 -2077.8933 -1654.5030 -632.1657 -119.2065 170.5596 -112.9129 -95.0271 11.0141 -24.7596 -434.2827 -476.8896 -399.3678 23.4234 81.6616 27.1834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-229 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF29water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0893012 RMSD=9.800e-09 Dipole=2.2131579,1.4136757,-0.0519975 Quadrupole=10.5106259,-10.5987238,0.0880979,-5.4828195,5.1012395,-0.7582868 PG=C01 [X(B1F3H18O9)] 0 -1.1146680209 -1.7714055952 -0.7236818043 0 -2.4355771678 -1.4825333349 -1.0646890155 0 -0.9040075393 -1.4074940252 0.6454637953 0 -0.8084941042 -3.1190826344 -0.8927033868 0 -0.2133128178 -0.9759985824 -1.6040009739 0 0.7879000729 -1.2227116553 -1.5574302725 0 -0.328374774 0.0417300204 -1.5694939246 0 4.2103279059 0.4998607869 0.1693372765 0 1.5623267195 2.7682712194 0.4434739995 0 0.6296004628 -0.6441128853 1.4816286867 0 -0.4443687691 1.5641300593 -1.5415045956 0 -0.9896970821 1.8677677221 -0.7615955332 0 2.2505960534 -1.5753252405 -1.5345156572 0 2.3557007009 -2.4164901555 -1.0707488521 0 -0.8774826133 1.9094017021 -2.3330847024 0 2.696009293 -0.8980946186 -0.968195861 0 1.9291736558 2.6796236413 -0.4593390879 0 1.1702565883 2.3489197065 -0.9783939474 0 3.2641670946 0.3676870563 0.0332969067 0 2.8786802916 1.2501695658 -0.1973755484 0 1.340924723 -0.2094621485 1.9774181143 0 2.0733751922 -0.1089972784 1.3356927352 0 -3.005537052 0.1717900241 1.7338783754 0 -2.3697192456 -0.4756437994 1.3885674509 0 -3.8262634538 -0.0171898199 1.2612373256 0 0.6873219864 2.453010187 2.0502548576 0 0.9078988083 1.4956119099 2.1443583992 0 0.8596150286 2.8614557152 2.9072474527 0 -1.7081670734 2.3968151645 0.6530606061 0 -0.9197104466 2.482955207 1.2294279222 0 -2.2176227296 1.6512408899 1.0355797731