Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF16 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.495,-1.1459,.9954;-.0825,-.1287,.2118;.0767,-1.002,2.3339;.0059,-2.4082,.5128;2.4171,-1.6676,1.3563;-2.0753,3.0385,1.0363;2.5753,-1.1749,-2.3946;-1.026,2.1991,-.7064;-1.8734,-.3581,2.1997;-1.9197,1.4797,1.132;-2.6863,-.5291,.9166;2.0461,-.8788,-.9554;2.0161,2.1513,-.5222;2.063,1.2633,-1.7932;-1.5598,-2.1798,-.2006;-2.9635,-2.4541,-.8262;-1.4263,-.789,-1.9289;.0401,-.565,-2.3855;.3734,2.2203,-1.5998;-.8505,1.1974,-2.0156;1.0245,1.9289,1.455;2.0995,.8598,1.2366;1.9319,-1.027,.8275;-1.493,2.3131,.7915;-2.595,.0482,1.6951;1.9553,-.6272,-1.9034;1.8253,2.1608,-1.4926;-2.3462,-1.7515,-.5994;-.8723,-.2546,-2.5314;-.6746,2.1439,-1.656;1.9498,1.8228,1.2003; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121539/Gau-138355.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121539/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 25 25 28 23 26 27 31 26 27 28 28 28 29 26 29 27 30 29 30 31 23 31 1.4079 1.4097 1.4372 1.4515 1.7356 0.962 0.9619 0.9622 1.5731 1.014 0.9697 0.9963 1.68 0.9735 1.9769 1.7927 0.985 0.989 1.7548 1.8968 0.9759 0.9802 0.9623 1.8816 0.9775 1.976 0.9747 1.457 1.0523 1.5411 1.0277 0.9656 1.9379 0.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 25 27 26 4 26 23 1 1 1 5 5 12 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 11 11 11 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 4 11 13 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 28 31 27 28 29 31 5 12 22 12 22 22 8 10 10 10 11 11 12 14 18 14 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.4486 107.9402 106.4141 107.9055 113.2796 111.7165 109.2384 164.5341 163.2644 157.033 161.5136 162.5239 160.0972 112.4073 100.6527 98.1021 124.7229 119.2553 97.1186 118.4716 106.53 113.0762 103.4352 103.7373 105.9569 106.6492 124.0872 121.196 101.1565 109.4046 92.1671 104.2606 105.3537 104.9265 95.5258 121.4527 108.0366 106.9526 96.8155 121.3678 105.3193 108.469 103.6918 106.9348 108.5676 104.8358 105.938 102.45 104.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 23 28 27 29 24 24 23 28 27 29 8 10 12 17 19 20 8 10 12 17 19 20 30 25 26 29 30 30 30 25 26 29 30 30 1 1 6 1 1 1 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2056 166.5249 173.1131 174.1359 175.5046 183.187 180.1054 179.2717 181.9183 183.0462 171.7741 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 6 6 8 8 6 6 10 10 28 28 25 25 25 31 31 27 27 27 27 27 26 26 4 4 4 13 13 14 14 11 11 15 15 16 16 29 29 29 26 26 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 11 11 13 13 13 13 14 14 14 14 14 15 15 15 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 22 22 22 22 22 4 4 4 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 25 25 25 25 30 30 30 30 25 25 28 28 28 27 27 31 31 26 26 26 27 27 28 28 28 30 30 30 30 29 29 29 29 29 29 26 26 26 29 29 30 30 30 30 23 23 23 31 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 9 11 9 11 19 20 19 20 9 10 15 16 17 14 19 21 22 7 12 18 13 19 11 16 17 8 20 8 20 18 20 18 20 18 20 7 12 14 17 20 8 19 8 19 1 5 12 13 21 -27.6884 90.5018 -144.3461 177.9134 -47.2985 51.5688 57.6076 -167.6043 -68.737 -64.5077 70.2804 169.1477 16.8155 -131.4436 96.9422 3.4708 -3.8118 -135.4261 131.1025 129.8316 -1.7826 -95.2541 -127.5578 123.9227 100.1418 -8.3777 118.9322 -128.8537 -114.3402 -2.1261 -33.095 75.4876 28.0236 141.7626 -71.0028 -69.7598 40.446 -46.6748 62.281 -174.532 -55.449 54.8147 63.5485 -46.9688 -57.4161 177.3065 51.5402 4.0418 -109.5055 112.7013 -0.846 101.2161 -7.1478 3.8847 -104.4792 -110.458 141.178 -146.4097 88.9508 -13.6771 -116.6104 -2.7314 11.7578 123.7875 -98.8002 13.2295 -53.7411 -175.1447 48.1439 -47.5449 62.7039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1145.4771358328 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= 1.05D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 22 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00438 0.00476 0.00547 0.00651 0.00678 0.00778 0.00907 0.01025 0.01278 0.01498 0.01638 0.01855 0.02008 0.02154 0.02720 0.02814 0.03064 0.03290 0.03468 0.03681 0.03855 0.03909 0.04100 0.04362 0.04616 0.04778 0.04973 0.05224 0.05239 0.05614 0.06006 0.06207 0.06287 0.06457 0.06690 0.07011 0.07252 0.07343 0.07691 0.07852 0.07904 0.08409 0.08789 0.08895 0.09062 0.09399 0.09859 0.10205 0.10515 0.10920 0.11449 0.11600 0.11930 0.12738 0.12932 0.14363 0.15625 0.16587 0.17278 0.18246 0.18688 0.19990 0.20874 0.29882 0.35010 0.37937 0.39356 0.40673 0.42411 0.43907 0.44743 0.46729 0.47300 0.48024 0.48679 0.50071 0.50953 0.51685 0.52637 0.52918 0.53877 0.54616 0.54996 0.55028 0.55111 0.55182 -1.60339741e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.66625 2.66794 2.70956 2.74118 3.35491 1.81726 1.81936 1.81840 3.06932 1.90080 1.83403 1.88999 3.15142 1.83835 3.81928 3.39441 1.86182 1.87344 3.28733 3.57355 1.84544 1.84804 1.81905 3.57390 1.84635 3.72161 1.84384 2.71401 2.00577 2.87119 1.95321 1.83455 3.90142 1.83547 1.91046 1.88034 1.85173 1.88472 1.97496 1.95910 1.85871 2.84513 2.84159 2.74583 2.82562 2.84361 2.77015 1.96169 1.75926 1.65726 2.18724 2.10779 1.69295 2.07806 1.86071 1.93054 1.76665 1.80939 1.86787 1.86198 2.15760 2.11229 1.76966 1.89951 1.62544 1.82314 1.79394 1.82820 1.67842 2.12672 1.86040 1.86113 1.69196 2.13074 1.83910 1.89048 1.78721 1.85257 1.90176 1.83309 1.80838 1.80108 1.82479 3.08850 3.11151 2.89748 2.99633 3.00955 3.07557 3.26351 3.15381 3.15702 3.16972 3.15214 2.99497 -0.50188 1.56002 -2.53422 3.09733 -0.81818 0.89413 1.00227 -2.91324 -1.20093 -1.13639 1.23129 2.94360 0.32678 -2.25635 1.72981 0.08121 -0.02003 -2.31706 2.31753 2.36033 0.06330 -1.58530 -2.14512 2.25399 1.84948 -0.03460 1.96681 -2.37826 -2.11092 -0.17281 -0.47727 1.38140 0.37739 2.36637 -1.35314 -1.29860 0.60649 -0.68569 1.21328 3.12297 -1.08227 0.83633 1.15247 -0.72742 -0.98958 3.09637 0.88855 0.06219 -1.91797 1.94278 -0.03738 1.72113 -0.13832 0.01573 -1.84372 -1.97591 2.44783 -2.38915 1.72992 -0.07059 -2.19342 -0.21748 0.27153 2.21708 -1.65039 0.29516 -1.16971 3.02288 0.60255 -0.66977 1.21686 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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2.74614 2.82581 2.84359 2.76914 1.96170 1.75923 1.65710 2.18699 2.10768 1.69353 2.07794 1.86080 1.93045 1.76717 1.80935 1.86801 1.86196 2.15792 2.11234 1.76941 1.89943 1.62534 1.82333 1.79397 1.82816 1.67825 2.12673 1.86045 1.86112 1.69199 2.13077 1.83902 1.89034 1.78734 1.85249 1.90176 1.83300 1.80844 1.80110 1.82482 3.08860 3.11136 2.89743 2.99637 3.00965 3.07544 3.26380 3.15382 3.15679 3.16979 3.15231 2.99501 -0.50183 1.56013 -2.53418 3.09791 -0.81794 0.89492 1.00290 -2.91295 -1.20009 -1.13570 1.23163 2.94450 0.32668 -2.25648 1.72957 0.08116 -0.02033 -2.31747 2.31731 2.36029 0.06315 -1.58526 -2.14521 2.25373 1.84950 -0.03475 1.96724 -2.37798 -2.11049 -0.17253 -0.47780 1.38148 0.37759 2.36645 -1.35292 -1.29948 0.60563 -0.68424 1.21480 3.12336 -1.08193 0.83654 1.15209 -0.72789 -0.98975 3.09627 0.88840 0.06218 -1.91793 1.94298 -0.03713 1.72110 -0.13843 0.01587 -1.84367 -1.97582 2.44784 -2.38908 1.73005 -0.07015 -2.19336 -0.21755 0.27119 2.21658 -1.65065 0.29475 -1.16988 3.02288 0.60239 -0.66970 1.21701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001668 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.665140e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 25 25 28 23 26 27 31 26 27 28 28 28 29 26 29 27 30 29 30 31 23 31 1.4109 1.4118 1.4338 1.4506 1.7753 0.9617 0.9628 0.9623 1.6242 1.0059 0.9705 1.0001 1.6677 0.9728 2.0211 1.7962 0.9852 0.9914 1.7396 1.891 0.9766 0.9779 0.9626 1.8912 0.977 1.9694 0.9757 1.4362 1.0614 1.5194 1.0336 0.9708 2.0645 0.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 25 27 26 4 26 23 1 1 1 5 5 12 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 11 11 11 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 4 11 13 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 28 31 27 28 29 31 5 12 22 12 22 22 8 10 10 10 11 11 12 14 18 14 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.4615 107.7355 106.0962 107.9864 113.157 112.2482 106.496 163.0138 162.811 157.3246 161.896 162.9267 158.718 112.3967 100.7981 94.9542 125.3198 120.7673 96.9987 119.064 106.611 110.6116 101.2215 103.6706 107.021 106.6838 123.6214 121.025 101.3938 108.8337 93.1309 104.4582 102.7853 104.7484 96.1666 121.852 106.5932 106.6347 96.9424 122.0822 105.3725 108.3163 102.3995 106.1445 108.9628 105.0285 103.6127 103.1941 104.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 28 27 29 24 24 23 28 27 8 10 12 17 19 20 8 10 12 17 19 30 25 26 29 30 30 30 25 26 29 30 1 1 6 1 1 1 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.9583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2765 166.0132 171.6768 172.4343 176.2169 186.9854 180.6999 180.8842 181.6117 180.6041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 6 6 8 8 6 6 10 10 28 28 25 25 25 31 31 27 27 27 27 27 26 26 4 4 4 13 13 14 14 11 11 15 15 16 16 29 29 29 26 26 17 17 18 18 31 31 31 23 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 11 11 13 13 13 13 14 14 14 14 14 15 15 15 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 22 22 22 22 4 4 4 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 25 25 25 25 30 30 30 30 25 25 28 28 28 27 27 31 31 26 26 26 27 27 28 28 28 30 30 30 30 29 29 29 29 29 29 26 26 26 29 29 30 30 30 30 23 23 23 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 9 11 9 11 19 20 19 20 9 10 15 16 17 14 19 21 22 7 12 18 13 19 11 16 17 8 20 8 20 18 20 18 20 18 20 7 12 14 17 20 8 19 8 19 1 5 12 13 -28.7558 89.3827 -145.2003 177.464 -46.8782 51.2299 57.4258 -166.9163 -68.8083 -65.1103 70.5475 168.6556 18.723 -129.2792 99.1109 4.6529 -1.1476 -132.7575 132.7845 135.2367 3.6268 -90.8312 -122.9063 129.144 105.9672 -1.9825 112.6901 -136.2642 -120.9469 -9.9012 -27.3456 79.1482 21.6227 135.5833 -77.5293 -74.4041 34.7491 -39.2873 69.5157 178.9327 -62.0093 47.9181 66.0317 -41.6782 -56.6988 177.4089 50.9099 3.5634 -109.8914 111.3129 -2.1419 98.6134 -7.925 0.9012 -105.6373 -113.2111 140.2505 -136.8881 99.1172 -4.0443 -125.6735 -12.4604 15.5576 127.0296 -94.5604 16.9115 -67.0197 173.1985 34.5233 -38.3749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0372308399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.495,-1.1459,.9954;-.0825,-.1287,.2118;.0767,-1.002,2.3339;.0058,-2.4082,.5128;2.4171,-1.6676,1.3563;-2.0753,3.0385,1.0363;2.5754,-1.1749,-2.3946;-1.026,2.1991,-.7064;-1.8734,-.3581,2.1997;-1.9197,1.4797,1.132;-2.6863,-.5291,.9166;2.0461,-.8788,-.9554;2.0161,2.1513,-.5222;2.063,1.2633,-1.7932;-1.5598,-2.1798,-.2006;-2.9635,-2.4541,-.8262;-1.4263,-.789,-1.9289;.0401,-.565,-2.3855;.3734,2.2203,-1.5998;-.8505,1.1974,-2.0156;1.0245,1.9289,1.455;2.0995,.8598,1.2366;1.9319,-1.027,.8275;-1.493,2.3131,.7915;-2.595,.0482,1.6951;1.9553,-.6272,-1.9034;1.8253,2.1608,-1.4926;-2.3462,-1.7515,-.5994;-.8723,-.2547,-2.5314;-.6746,2.1439,-1.656;1.9498,1.8228,1.2003; 0.000000 1.407912 0.000000 1.409684 2.300237 0.000000 1.437222 2.300953 2.301873 0.000000 2.024070 3.150615 2.622245 2.659729 0.000000 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,-1.121,-.6683;.3248,-.0755,-.071;1.8599,-.5993,-1.7081;1.9326,-1.667,.33;.4878,-2.8273,-1.5919;-.4741,3.3947,-1.3606;-1.7685,-2.9103,1.47;-1.2501,2.0773,.2966;2.3371,1.2428,-1.1346;.5856,2.3431,-.8617;2.2756,1.6969,.323;-.9724,-2.2184,.3174;-2.7801,-.0722,-.9722;-2.8376,-.876,.3584;2.2954,-.3462,1.4594;2.9619,.4905,2.5898;.4316,.3464,2.4726;-.7384,-.6385,2.2018;-2.478,1.0084,.5824;-1.2659,1.1977,1.7044;-1.1195,.8262,-2.0671;-1.0636,-.7065,-2.1521;.0821,-2.0873,-1.1308;-.3902,2.5001,-1.0148;2.2009,2.0325,-.587;-1.5522,-2.0505,1.0961;-3.1793,-.0649,-.0648;2.2428,.4982,1.9499;-.5283,.2237,2.6075;-1.8424,1.73,1.0317;-1.6562,.0498,-2.2943; 0.5508982 0.4553948 0.4375254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.05D-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 3.98546078e-01 -3.71460581e-01 9.47229199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.002727081 -0.000295042 0.000873542 0.000000644 -0.000060214 -0.000263077 0.000219368 -0.000211659 -0.000063321 0.001073219 -0.000166121 0.000185738 -0.000199082 -0.000085068 -0.000053380 -0.000109632 0.000452633 0.000131229 0.000089402 0.000002378 -0.000044065 -0.000858834 0.000233468 -0.000244989 0.000293253 0.000704668 -0.000089814 0.000585047 -0.000984915 0.000776595 -0.000368080 0.000106707 -0.000082291 0.000117343 0.000056888 -0.000594056 -0.001022922 0.000196396 0.000118930 -0.000017997 -0.000105549 0.000106144 -0.001119405 0.000413283 -0.000677446 0.000020152 -0.000236172 0.000049163 -0.000152609 0.000597316 -0.000514109 0.000454326 0.000489919 0.000601055 0.000588736 0.000153681 -0.000618623 0.000296949 -0.000827569 -0.000210942 -0.000954213 0.000081231 -0.000132510 -0.000690642 0.001380256 0.000156871 0.001267807 -0.000581047 0.000154554 0.000464989 0.000562341 -0.000239722 0.000333728 -0.000617412 -0.000262234 -0.000147259 -0.000175576 -0.000212486 0.000461997 0.000099145 -0.000090681 0.000807043 -0.000215305 0.000454759 -0.000592400 -0.000323352 -0.000135391 0.000275405 -0.000220415 0.000847142 0.001610744 -0.000424894 0.000073414 0.002727081 0.000584048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99379093392 -1012.99379128267 -0.000000348753 -1012.99379127053 0.000000012147 -1012.99379129691 -0.000000026388 -1012.99379129699 -0.000000000074 -1012.99379129704 -0.000000000055 -1012.99379130 6 1.009876479883e+03 -4.702061338661e+03 1.529302234261e+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) PT22397S Wed Mar 13 08:42:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.731056 -0.369751 -0.351613 -0.381787 0.298049 0.303356 0.305644 0.488660 0.274103 0.440859 0.343659 0.366093 0.390944 0.334099 0.287122 0.296644 0.376114 0.346056 0.513564 0.469791 0.287547 0.324694 -0.707926 -0.771780 -0.594696 -0.717746 -0.670438 -0.654100 -0.658424 -0.713875 -0.585916 -0.00000 -24.64604 -24.64081 -24.64037 -19.18315 -19.16047 -19.15788 -19.15537 -19.14163 -19.13900 -19.13408 -19.13359 -19.12537 -6.85583 -1.20065 -1.15611 -1.15403 -1.09054 -1.04973 -1.04794 -1.04373 -1.03322 -1.02589 -1.02079 -1.01831 -1.00950 -0.59294 -0.58662 -0.57729 -0.57437 -0.56944 -0.56320 -0.55186 -0.54657 -0.54204 -0.53680 -0.52836 -0.50363 -0.49794 -0.46175 -0.44622 -0.44090 -0.43575 -0.42701 -0.41946 -0.41586 -0.41308 -0.40756 -0.40408 -0.39251 -0.38851 -0.38157 -0.37067 -0.36626 -0.35636 -0.35387 -0.35261 -0.34069 -0.33886 -0.33207 -0.32914 -0.31796 -0.02296 -0.00282 0.00931 0.01570 0.05029 0.05317 0.06519 0.07112 0.08393 0.08860 0.10123 0.11005 0.11935 0.12251 0.12638 0.13574 0.13658 0.14964 0.15052 0.15249 0.15937 0.16749 0.16795 0.17922 0.18150 0.18983 0.19098 0.19842 0.20835 0.21029 0.21277 0.21562 0.21834 0.22402 0.22774 0.23248 0.23579 0.24019 0.24740 0.25082 0.25698 0.26049 0.26406 0.26818 0.27348 0.28064 0.28428 0.28836 0.29511 0.29858 0.31000 0.31305 0.31924 0.32719 0.33577 0.34341 0.34757 0.37322 0.38011 0.39609 0.41263 0.41793 0.42555 0.42766 0.43052 0.45402 0.46420 0.47649 0.47899 0.48220 0.48647 0.49674 0.49975 0.51157 0.52319 0.52725 0.53149 0.54038 0.54422 0.55440 0.56724 0.57598 0.58688 0.58972 0.59670 0.60960 0.61871 0.62153 0.62360 0.64001 0.64726 0.66866 0.67597 0.68171 0.69709 0.74499 0.93901 0.94266 0.95133 0.96550 0.96677 0.97231 0.98702 0.99354 0.99762 1.00838 1.01799 1.02677 1.03304 1.04346 1.04529 1.05177 1.05237 1.06210 1.06895 1.07241 1.08062 1.08620 1.09079 1.10790 1.11439 1.13207 1.15324 1.15700 1.21453 1.21858 1.23530 1.24225 1.26253 1.27320 1.28033 1.28705 1.30398 1.31143 1.31926 1.33556 1.33901 1.34923 1.36278 1.37117 1.38051 1.38653 1.39810 1.40913 1.42355 1.43229 1.44243 1.45107 1.46277 1.47323 1.48939 1.50036 1.51953 1.52994 1.53242 1.53821 1.55913 1.56318 1.57706 1.58358 1.59780 1.61061 1.62639 1.64024 1.65129 1.66493 1.66698 1.67777 1.70083 1.72108 1.72537 1.75529 1.76006 1.76925 1.79106 1.79470 1.81310 1.84317 1.86848 1.88607 1.92436 1.97525 2.01736 2.03028 2.03716 2.04340 2.07321 2.11011 2.14091 2.15488 2.16915 2.17929 2.20424 2.21506 2.24337 2.25092 2.26738 2.29242 2.31986 2.34198 2.37248 2.38705 2.42406 2.44588 2.46010 2.46779 2.51476 2.52707 2.54762 2.61808 2.64921 2.66032 2.67807 2.69536 2.70173 2.72004 2.74113 2.74975 2.79554 2.81954 2.83460 2.83657 2.87508 2.93925 3.05128 3.06212 3.06963 3.07811 3.09974 3.10105 3.11175 3.12513 3.12935 3.13565 3.13930 3.15670 3.16052 3.16646 3.17691 3.18070 3.22523 3.28382 3.29043 3.29624 3.30284 3.31886 3.32858 3.33677 3.35076 3.36718 3.49462 3.51289 3.64950 3.65741 3.68484 3.70257 3.71894 3.74041 3.74926 3.78873 3.81034 3.82205 3.84189 3.85942 3.86600 3.87003 3.87160 3.88742 3.89053 3.90346 3.90509 3.91286 3.92129 3.92684 3.92937 3.93937 3.97092 3.97924 4.10650 4.22546 4.25052 4.36771 4.65692 4.71556 4.98577 4.99191 5.00266 5.01100 5.01900 5.04212 5.04827 5.09875 5.21224 5.30444 5.36226 5.38992 5.39421 5.42307 5.44801 5.47747 5.49506 5.57580 5.63394 5.63920 5.64862 5.66370 5.66988 5.71204 5.72659 5.73828 5.75728 6.34640 6.39434 6.41409 6.45222 6.53359 6.56073 6.62794 6.64547 6.72121 14.57209 49.88266 49.88340 49.89880 49.91808 49.92584 49.93076 49.93572 49.94938 49.97541 66.84553 66.85699 66.88341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.724313 -0.378271 -0.356242 -0.370978 0.296122 0.309661 0.306667 0.468523 0.273742 0.445267 0.343838 0.367321 0.388254 0.338383 0.286666 0.297157 0.377631 0.349060 0.499741 0.476534 0.328087 0.314033 -0.697759 -0.804937 -0.591944 -0.717906 -0.660574 -0.651404 -0.657897 -0.699451 -0.603638 -0.00000 3.75389889e-01 -4.61875826e-01 8.22003664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9541 -1.1740 2.0893 2.5795 -88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748 -9.5311 14.7578 -5.2267 3.3789 5.6841 -3.9748 53.7953 -19.6419 13.0760 -29.6975 -12.9221 40.2656 34.2106 -7.6251 -16.4736 19.2654 -1627.0997 -854.9825 -1122.4712 13.0097 74.0518 -7.8926 -60.7022 39.9338 -15.1009 -463.0156 -383.4492 -288.3272 -7.9429 -8.8583 21.4502 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9937913 7.18E-9 1.68E-5 5.5380142,1.973242,-7.5112562,-6.3591284,-1.544831,6.1185217 C01 [X(B1F3H18O9)] -0.1703174 -0.8205743 -0.5723519 -0.000016651 0.000026214 0.000032748 -0.000002861 0.000007175 0.000004085 0.000000336 0.000005447 -0.000030503 -0.000000057 -0.000028420 -0.000001210 0.000002230 0.000000579 -0.000007117 0.000008449 -0.000000466 -0.000003740 -0.000001617 -0.000009221 0.000006090 0.000008899 -0.000007258 -0.000021270 -0.000011149 -0.000021849 0.000000746 0.000016034 0.000025217 -0.000023811 0.000014507 -0.000035799 0.000008327 -0.000005829 0.000008328 0.000003159 0.000009121 -0.000026288 0.000019159 -0.000024857 -0.000002759 0.000015371 0.000012562 0.000003141 0.000007375 -0.000004009 0.000008034 0.000001138 0.000015571 0.000015358 -0.000013458 0.000019060 -0.000003807 -0.000014322 0.000044236 -0.000005264 0.000007654 -0.000004159 -0.000023630 -0.000008069 0.000005214 0.000000759 0.000002300 0.000036227 -0.000002181 0.000022823 -0.000001553 -0.000014400 -0.000009527 -0.000028390 -0.000006430 0.000027873 0.000008651 0.000038887 -0.000010150 -0.000002381 -0.000004355 -0.000016259 -0.000000412 0.000016448 -0.000032437 -0.000014867 -0.000002345 0.000017319 -0.000011598 0.000018249 0.000012507 -0.000038150 0.000020238 0.000014935 -0.000032556 0.000000397 -0.000011737 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4766,-1.2086,.9809;-.1152,-.2045,.1857;.0309,-1.0765,2.3139;.0273,-2.4778,.4876;2.4072,-1.6614,1.3805;-1.7742,3.0474,1.1935;2.5833,-1.1529,-2.3856;-.9793,2.1762,-.7282;-1.8179,-.3586,2.1846;-1.7655,1.4734,1.1875;-2.6634,-.4755,.9173;2.0551,-.8697,-.9428;1.9411,2.1876,-.5225;2.0765,1.2732,-1.7737;-1.5767,-2.2036,-.2222;-2.9894,-2.4571,-.8238;-1.4339,-.7998,-1.9511;.0491,-.5746,-2.3538;.3915,2.2093,-1.6512;-.8393,1.1588,-2.0325;.7578,2.0034,1.3021;1.8988,.975,1.2854;1.9104,-1.0407,.8394;-1.2837,2.2876,.8633;-2.5333,.0851,1.7016;1.9625,-.6109,-1.8889;1.82,2.1768,-1.5064;-2.3581,-1.7624,-.6109;-.8598,-.273,-2.5406;-.6653,2.1154,-1.6819;1.7179,1.9238,1.1824; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 9-agua-BF3/ CONF16 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4766,-1.2086,.9808;-.1152,-.2045,.1857;.0309,-1.0765,2.3139;.0273,-2.4778,.4876;2.4072,-1.6614,1.3805;-1.7742,3.0474,1.1935;2.5833,-1.1529,-2.3856;-.9793,2.1762,-.7282;-1.8179,-.3586,2.1846;-1.7655,1.4734,1.1875;-2.6634,-.4755,.9173;2.0551,-.8697,-.9428;1.9411,2.1876,-.5225;2.0765,1.2732,-1.7737;-1.5767,-2.2036,-.2222;-2.9894,-2.4571,-.8238;-1.4339,-.7998,-1.9511;.0491,-.5746,-2.3538;.3915,2.2093,-1.6512;-.8393,1.1588,-2.0325;.7578,2.0034,1.3021;1.8988,.975,1.2854;1.9104,-1.0407,.8394;-1.2837,2.2876,.8633;-2.5333,.0851,1.7016;1.9625,-.6109,-1.8889;1.82,2.1768,-1.5064;-2.3581,-1.7624,-.6109;-.8598,-.273,-2.5406;-.6653,2.1154,-1.6819;1.7179,1.9238,1.1824; Optimization 9-agua-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 25 25 28 23 26 27 31 26 27 28 28 28 29 26 29 27 30 29 30 31 23 31 1.4109 1.4118 1.4338 1.4506 1.7753 0.9617 0.9628 0.9623 1.6242 1.0059 0.9705 1.0001 1.6677 0.9728 2.0211 1.7962 0.9852 0.9914 1.7396 1.891 0.9766 0.9779 0.9626 1.8912 0.977 1.9694 0.9757 1.4362 1.0614 1.5194 1.0336 0.9708 2.0645 0.9713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 25 27 26 4 26 23 1 1 1 5 5 12 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 11 11 11 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 4 11 13 14 15 18 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 15 28 31 27 28 29 31 5 12 22 12 22 22 8 10 10 10 11 11 12 14 18 14 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.4615 107.7355 106.0962 107.9864 113.157 112.2482 106.496 163.0138 162.811 157.3246 161.896 162.9267 158.718 112.3967 100.7981 94.9542 125.3198 120.7673 96.9987 119.064 106.611 110.6116 101.2215 103.6706 107.021 106.6838 123.6214 121.025 101.3938 108.8337 93.1309 104.4582 102.7853 104.7484 96.1666 121.852 106.5932 106.6347 96.9424 122.0822 105.3725 108.3163 102.3995 106.1445 108.9628 105.0285 103.6127 103.1941 104.5527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 23 28 27 29 24 24 23 28 27 29 8 10 12 17 19 20 8 10 12 17 19 20 30 25 26 29 30 30 30 25 26 29 30 30 1 1 6 1 1 1 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2765 166.0132 171.6768 172.4343 176.2169 186.9854 180.6999 180.8842 181.6117 180.6041 171.5992 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 22 22 22 6 6 8 8 6 6 10 10 28 28 25 25 25 31 31 27 27 27 27 27 26 26 4 4 4 13 13 14 14 11 11 15 15 16 16 29 29 29 26 26 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 11 11 13 13 13 13 14 14 14 14 14 15 15 15 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 22 22 22 22 22 4 4 4 23 23 23 23 23 23 23 23 23 15 26 26 26 26 26 26 26 26 26 25 25 25 25 30 30 30 30 25 25 28 28 28 27 27 31 31 26 26 26 27 27 28 28 28 30 30 30 30 29 29 29 29 29 29 26 26 26 29 29 30 30 30 30 23 23 23 31 31 15 15 15 5 12 22 5 12 22 5 12 22 28 7 14 18 7 14 18 7 14 18 9 11 9 11 19 20 19 20 9 10 15 16 17 14 19 21 22 7 12 18 13 19 11 16 17 8 20 8 20 18 20 18 20 18 20 7 12 14 17 20 8 19 8 19 1 5 12 13 21 -28.7558 89.3827 -145.2003 177.464 -46.8782 51.2299 57.4258 -166.9163 -68.8083 -65.1103 70.5475 168.6556 18.723 -129.2792 99.1109 4.6529 -1.1476 -132.7575 132.7845 135.2367 3.6268 -90.8312 -122.9063 129.144 105.9672 -1.9825 112.6901 -136.2642 -120.9469 -9.9012 -27.3456 79.1482 21.6227 135.5833 -77.5293 -74.4041 34.7491 -39.2873 69.5157 178.9327 -62.0093 47.9181 66.0317 -41.6782 -56.6988 177.4089 50.9099 3.5634 -109.8914 111.3129 -2.1419 98.6134 -7.925 0.9012 -105.6373 -113.2111 140.2505 -136.8881 99.1172 -4.0443 -125.6735 -12.4604 15.5576 127.0296 -94.5604 16.9115 -67.0197 173.1985 34.5233 -38.3749 69.7212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00036 0.00048 0.00051 0.00060 0.00119 0.00173 0.00280 0.00298 0.00330 0.00349 0.00411 0.00485 0.00545 0.00573 0.00618 0.00695 0.00765 0.00803 0.00861 0.00997 0.01002 0.01101 0.01193 0.01234 0.01297 0.01368 0.01428 0.01550 0.01639 0.01658 0.01730 0.01805 0.01974 0.02069 0.02152 0.02289 0.02511 0.02635 0.02766 0.02933 0.03020 0.03193 0.03261 0.03549 0.03717 0.04184 0.04268 0.04687 0.05091 0.05626 0.05884 0.06240 0.06519 0.06900 0.06930 0.07673 0.07821 0.08369 0.09378 0.10628 0.11539 0.15386 0.18268 0.22494 0.24222 0.27089 0.29595 0.30144 0.33090 0.38799 0.39251 0.40507 0.40963 0.43059 0.44005 0.45644 0.47379 0.48703 0.49543 0.49749 0.50120 0.50244 0.53789 0.53835 0.53948 0.53993 Angle between quadratic step and forces= 73.05 degrees. 1 2 3 0.00127447 0.00000343 0.00000000 0.00000320 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.66625 2.66794 2.70956 2.74118 3.35491 1.81726 1.81936 1.81840 3.06932 1.90080 1.83403 1.88999 3.15142 1.83835 3.81928 3.39441 1.86182 1.87344 3.28733 3.57355 1.84544 1.84804 1.81905 3.57390 1.84635 3.72161 1.84384 2.71401 2.00577 2.87119 1.95321 1.83455 3.90142 1.83547 1.91046 1.88034 1.85173 1.88472 1.97496 1.95910 1.85871 2.84513 2.84159 2.74583 2.82562 2.84361 2.77015 1.96169 1.75926 1.65726 2.18724 2.10779 1.69295 2.07806 1.86071 1.93054 1.76665 1.80939 1.86787 1.86198 2.15760 2.11229 1.76966 1.89951 1.62544 1.82314 1.79394 1.82820 1.67842 2.12672 1.86040 1.86113 1.69196 2.13074 1.83910 1.89048 1.78721 1.85257 1.90176 1.83309 1.80838 1.80108 1.82479 3.08850 3.11151 2.89748 2.99633 3.00955 3.07557 3.26351 3.15381 3.15702 3.16972 3.15214 2.99497 -0.50188 1.56002 -2.53422 3.09733 -0.81818 0.89413 1.00227 -2.91324 -1.20093 -1.13639 1.23129 2.94360 0.32678 -2.25635 1.72981 0.08121 -0.02003 -2.31706 2.31753 2.36033 0.06330 -1.58530 -2.14512 2.25399 1.84948 -0.03460 1.96681 -2.37826 -2.11092 -0.17281 -0.47727 1.38140 0.37739 2.36637 -1.35314 -1.29860 0.60649 -0.68569 1.21328 3.12297 -1.08227 0.83633 1.15247 -0.72742 -0.98958 3.09637 0.88855 0.06219 -1.91797 1.94278 -0.03738 1.72113 -0.13832 0.01573 -1.84372 -1.97591 2.44783 -2.38915 1.72992 -0.07059 -2.19342 -0.21748 0.27153 2.21708 -1.65039 0.29516 -1.16971 3.02288 0.60255 -0.66977 1.21686 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00405 -0.00341 0.00329 0.00311 0.00313 -0.00318 -0.00336 0.00584 0.00634 0.00129 0.00036 0.00053 -0.00038 -0.00048 0.00326 0.00374 0.00352 -0.00006 0.00019 -0.00001 0.00025 0.00076 0.00020 0.00081 0.00025 0.00045 -0.00011 -0.00545 -0.00647 -0.00485 0.00583 0.00583 -0.00152 -0.00192 -0.00158 -0.00198 -0.00028 0.00036 -0.00031 -0.00072 -0.00037 2.66622 2.66778 2.70976 2.74120 3.35414 1.81726 1.81933 1.81840 3.06991 1.90066 1.83400 1.88990 3.15131 1.83844 3.81562 3.39376 1.86189 1.87357 3.28649 3.57254 1.84547 1.84808 1.81904 3.57598 1.84626 3.72027 1.84390 2.71273 2.00634 2.87131 1.95319 1.83456 3.90544 1.83540 1.91043 1.88047 1.85177 1.88472 1.97507 1.95886 1.85868 2.84652 2.84255 2.74707 2.82600 2.84404 2.76583 1.96165 1.75916 1.65638 2.18640 2.10794 1.69464 2.07824 1.86083 1.93031 1.76709 1.80927 1.86846 1.86195 2.15812 2.11303 1.76828 1.89999 1.62480 1.82320 1.79409 1.82797 1.67825 2.12632 1.86066 1.86121 1.69213 2.13084 1.83907 1.89033 1.78767 1.85240 1.90164 1.83285 1.80846 1.80157 1.82507 3.08809 3.11136 2.89858 2.99679 3.00967 3.07533 3.26378 3.15315 3.15646 3.16982 3.15244 2.99486 -0.50045 1.56149 -2.53279 3.10000 -0.81670 0.89715 1.00489 -2.91181 -1.19796 -1.13367 1.23282 2.94666 0.32161 -2.25791 1.72887 0.08106 -0.02242 -2.31883 2.31655 2.35938 0.06297 -1.58483 -2.14315 2.25576 1.85107 -0.03321 1.96747 -2.37812 -2.11004 -0.17244 -0.48132 1.37799 0.38067 2.36948 -1.35001 -1.30178 0.60313 -0.67985 1.21962 3.12425 -1.08190 0.83686 1.15209 -0.72790 -0.98633 3.10011 0.89206 0.06213 -1.91778 1.94277 -0.03714 1.72189 -0.13812 0.01654 -1.84347 -1.97546 2.44773 -2.39460 1.72345 -0.07543 -2.18759 -0.21165 0.27001 2.21517 -1.65197 0.29318 -1.16999 3.02324 0.60224 -0.67049 1.21649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.005507 0.001277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.771065e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1149.9265934114 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) -0.0377601916 0.000000 1.410919 0.000000 1.411813 2.304613 0.000000 1.433838 2.297631 2.302019 0.000000 2.022850 3.148390 2.619152 2.669719 0.000000 4.819229 3.787250 4.638975 5.854176 6.300148 0.000000 3.971737 3.846145 5.348514 4.067413 3.804391 7.031441 0.000000 4.061671 2.692494 4.566722 4.914313 5.535497 2.254829 5.149918 0.000000 2.726922 2.630350 1.987494 3.282638 4.493868 3.547481 6.394425 3.951300 0.000000 3.501793 2.557830 3.316272 4.394931 5.222561 1.574075 6.211003 2.186789 2.086369 0.000000 3.225006 2.664974 3.093678 3.381343 5.227914 3.643862 6.236689 3.546191 1.527926 2.162688 0.000000 2.511362 2.534921 3.840095 2.956953 2.479633 5.879730 1.562359 4.304716 5.004163 4.962336 5.087147 0.000000 3.992412 3.232967 4.727429 5.142824 4.319005 4.181846 3.878457 2.927630 5.285968 4.144055 5.510586 3.088180 0.000000 4.038145 3.290299 5.139464 4.835502 4.320916 5.174984 2.552857 3.353511 5.787650 4.854848 5.724144 2.298444 1.555625 0.000000 2.579406 2.509756 3.207338 1.775341 4.328264 5.442111 4.805258 4.449220 3.042241 3.942463 2.337892 3.935525 5.634550 5.276474 0.000000 4.102270 3.788745 4.568823 3.289498 5.883464 5.987174 5.932625 5.051466 3.850606 4.581699 2.657951 5.289690 6.780447 6.362463 1.556254 0.000000 3.523259 2.580530 4.518057 3.301195 5.157111 4.980502 4.056087 3.249365 4.176867 3.889439 3.137609 3.632418 4.728221 4.080631 2.231638 2.537161 0.000000 3.421183 2.571532 4.694670 3.419897 4.548259 5.387692 2.599598 3.356616 4.912161 4.475215 4.250577 2.470210 3.816198 2.803811 3.136943 3.888065 1.553092 0.000000 4.314765 3.075288 5.162257 5.164849 5.313823 3.672282 4.080150 1.652899 5.117517 3.640412 4.810199 3.570650 1.917205 1.931435 5.038837 5.821589 3.532231 2.891567 0.000000 4.051693 2.702423 4.964377 4.508450 5.490126 3.853349 4.145225 1.660047 4.587359 3.365260 3.834000 3.698575 3.327026 2.929478 3.889295 4.377068 2.048450 1.974124 1.662481 0.000000 3.240294 2.623656 3.322325 4.612825 4.019656 2.740944 5.185976 2.677606 3.604405 2.580913 4.242344 3.870087 2.182550 3.425345 5.047051 6.201428 4.821305 4.529289 2.983100 3.792593 0.000000 2.623688 2.580076 2.958945 4.007584 2.686700 4.218303 4.298046 3.712235 4.049740 3.699301 4.801319 2.896988 2.177350 3.078765 4.945279 6.334272 4.973111 4.366556 3.524092 4.305734 1.536138 0.000000 1.450569 2.286856 2.389157 2.394787 0.961653 5.514969 3.296398 4.599598 4.021832 4.467017 4.609247 1.796243 3.503998 3.494304 3.826165 5.364795 4.362297 3.725384 4.367275 4.543857 3.287787 2.064543 0.000000 3.916145 2.834698 3.892280 4.956715 5.430014 0.962762 6.111191 1.624213 3.005590 1.000138 3.088911 4.937434 3.511398 4.390195 4.629859 5.316823 4.180373 4.507615 3.022475 3.139646 2.107383 3.468332 4.613146 0.000000 3.354471 2.868686 2.880850 3.820858 5.249895 3.099913 6.664698 3.562553 0.970526 1.667658 0.972811 5.381236 5.421030 5.894026 3.139192 3.612334 3.915885 4.852875 4.930354 4.238641 3.830233 4.539636 4.664497 2.667471 0.000000 3.286443 2.964050 4.648837 3.588551 3.462731 6.070226 0.962255 4.215298 5.563120 5.263656 5.412181 0.985232 3.114347 1.891041 4.223799 5.391122 3.402195 1.969392 3.236957 3.316962 4.297526 3.549045 2.762476 5.149161 5.795544 0.000000 4.410467 3.504089 5.327257 5.371639 4.838474 4.578920 3.527343 2.905444 5.769394 4.539590 5.745429 3.107081 0.991384 0.976566 5.689889 6.713397 4.432343 3.380021 1.436194 2.895688 3.007719 3.040534 3.982893 3.906534 5.798103 2.817390 0.000000 3.297828 2.844666 3.838316 2.721883 5.165614 5.170184 5.285721 4.174559 3.174517 3.749037 2.021075 4.514743 5.838940 5.498372 0.977939 0.962598 1.891226 3.200426 4.941323 3.586174 5.248774 5.404662 4.565582 4.441862 2.965098 4.650417 5.811654 0.000000 3.880988 2.826966 5.000573 3.849422 5.289256 5.079844 3.557217 3.049130 4.822125 4.215264 3.905263 3.377235 4.239382 3.405982 3.101021 3.500443 0.977048 0.975720 2.918644 1.519369 4.750292 4.879137 4.437164 4.280524 4.574420 2.916216 3.775230 2.861252 0.000000 4.409435 3.028599 5.161344 5.126738 5.751748 3.219719 4.661590 1.005862 4.732742 3.139428 4.178653 4.105780 2.853529 2.869682 4.649230 5.200573 3.026803 2.863225 1.061407 1.033595 3.307885 4.084100 4.790875 2.624904 4.365759 3.792182 2.492249 4.364588 2.545486 0.000000 3.375369 2.980433 3.623194 4.765922 3.656194 3.668448 4.790109 3.314922 4.326066 3.512376 5.002192 3.526112 1.739578 3.047988 5.464639 6.736127 5.212481 4.640181 3.141669 4.178468 0.970802 0.971288 2.990447 3.040350 4.660745 3.989619 2.702609 5.780725 5.032960 3.730982 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,-1.121,-.6683;.3248,-.0755,-.071;1.8599,-.5993,-1.7081;1.9326,-1.667,.33;.4878,-2.8273,-1.5919;-.4741,3.3947,-1.3606;-1.7685,-2.9103,1.47;-1.2501,2.0773,.2966;2.3371,1.2428,-1.1346;.5856,2.3431,-.8617;2.2756,1.6969,.323;-.9724,-2.2184,.3174;-2.7801,-.0722,-.9722;-2.8376,-.876,.3584;2.2954,-.3462,1.4594;2.9619,.4905,2.5898;.4316,.3464,2.4726;-.7384,-.6385,2.2018;-2.478,1.0084,.5824;-1.2659,1.1977,1.7044;-1.1195,.8262,-2.0671;-1.0636,-.7065,-2.1521;.0821,-2.0873,-1.1308;-.3902,2.5001,-1.0148;2.2009,2.0325,-.587;-1.5522,-2.0505,1.0961;-3.1793,-.0649,-.0648;2.2428,.4982,1.9499;-.5283,.2237,2.6075;-1.8424,1.73,1.0317;-1.6562,.0498,-2.2943; 0.5508982 0.4553948 0.4375254 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= 1.05D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99379129700 -1012.99379130 1 1.009876486718e+03 -4.702061354803e+03 1.529302243568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.42% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 8.65D-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= 2.62D+00 1.76D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.68D-02 1.58D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-07 3.86D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.63D-10 8.78D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.25D-13 3.42D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 8.78D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.272 1.997 92.926 1.514 -1.539 91.246 110.034 0.577 113.382 0.854 -1.001 110.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11056.500S Wed Mar 13 09:06:06 2024 -24.64604 -24.64081 -24.64037 -19.18315 -19.16047 -19.15788 -19.15537 -19.14163 -19.13900 -19.13408 -19.13359 -19.12538 -6.85583 -1.20065 -1.15611 -1.15403 -1.09054 -1.04973 -1.04794 -1.04373 -1.03322 -1.02589 -1.02079 -1.01831 -1.00950 -0.59294 -0.58662 -0.57729 -0.57437 -0.56944 -0.56320 -0.55186 -0.54657 -0.54204 -0.53680 -0.52836 -0.50363 -0.49794 -0.46175 -0.44622 -0.44090 -0.43575 -0.42701 -0.41946 -0.41586 -0.41308 -0.40756 -0.40408 -0.39251 -0.38851 -0.38157 -0.37067 -0.36626 -0.35636 -0.35387 -0.35261 -0.34069 -0.33886 -0.33207 -0.32914 -0.31796 -0.02296 -0.00282 0.00931 0.01570 0.05029 0.05317 0.06519 0.07112 0.08393 0.08860 0.10123 0.11005 0.11935 0.12251 0.12638 0.13574 0.13658 0.14964 0.15052 0.15249 0.15937 0.16749 0.16795 0.17922 0.18150 0.18983 0.19098 0.19842 0.20835 0.21029 0.21277 0.21562 0.21834 0.22402 0.22774 0.23248 0.23579 0.24019 0.24740 0.25082 0.25698 0.26049 0.26406 0.26818 0.27348 0.28064 0.28428 0.28836 0.29511 0.29858 0.31000 0.31305 0.31924 0.32719 0.33577 0.34341 0.34757 0.37322 0.38011 0.39609 0.41263 0.41793 0.42555 0.42766 0.43052 0.45402 0.46420 0.47649 0.47899 0.48220 0.48647 0.49674 0.49975 0.51157 0.52319 0.52725 0.53149 0.54038 0.54422 0.55440 0.56724 0.57598 0.58688 0.58972 0.59670 0.60960 0.61871 0.62153 0.62360 0.64001 0.64726 0.66866 0.67597 0.68171 0.69709 0.74499 0.93901 0.94266 0.95133 0.96550 0.96677 0.97231 0.98702 0.99354 0.99762 1.00838 1.01799 1.02677 1.03304 1.04346 1.04529 1.05177 1.05237 1.06210 1.06895 1.07241 1.08062 1.08620 1.09079 1.10790 1.11439 1.13207 1.15324 1.15700 1.21453 1.21858 1.23530 1.24225 1.26253 1.27320 1.28033 1.28705 1.30398 1.31143 1.31926 1.33556 1.33901 1.34923 1.36278 1.37117 1.38051 1.38653 1.39810 1.40913 1.42355 1.43229 1.44243 1.45107 1.46277 1.47323 1.48939 1.50036 1.51953 1.52994 1.53242 1.53821 1.55913 1.56318 1.57706 1.58358 1.59780 1.61061 1.62639 1.64024 1.65129 1.66493 1.66698 1.67777 1.70083 1.72108 1.72537 1.75529 1.76006 1.76925 1.79106 1.79470 1.81310 1.84317 1.86848 1.88607 1.92436 1.97525 2.01736 2.03028 2.03716 2.04340 2.07322 2.11011 2.14091 2.15488 2.16915 2.17929 2.20424 2.21506 2.24337 2.25092 2.26738 2.29242 2.31986 2.34198 2.37248 2.38705 2.42406 2.44588 2.46010 2.46779 2.51476 2.52707 2.54762 2.61808 2.64921 2.66032 2.67807 2.69536 2.70173 2.72004 2.74113 2.74975 2.79554 2.81954 2.83460 2.83657 2.87508 2.93925 3.05128 3.06212 3.06963 3.07811 3.09974 3.10105 3.11175 3.12513 3.12935 3.13565 3.13930 3.15670 3.16052 3.16646 3.17691 3.18070 3.22523 3.28382 3.29043 3.29624 3.30284 3.31886 3.32858 3.33677 3.35076 3.36718 3.49462 3.51289 3.64950 3.65741 3.68484 3.70257 3.71894 3.74041 3.74926 3.78873 3.81034 3.82205 3.84189 3.85942 3.86600 3.87003 3.87160 3.88742 3.89053 3.90346 3.90509 3.91286 3.92129 3.92684 3.92937 3.93937 3.97092 3.97924 4.10650 4.22546 4.25052 4.36771 4.65692 4.71556 4.98577 4.99191 5.00266 5.01100 5.01900 5.04212 5.04827 5.09875 5.21224 5.30444 5.36226 5.38992 5.39421 5.42307 5.44801 5.47747 5.49506 5.57580 5.63394 5.63920 5.64862 5.66370 5.66988 5.71204 5.72659 5.73828 5.75728 6.34640 6.39434 6.41409 6.45222 6.53359 6.56073 6.62794 6.64547 6.72121 14.57209 49.88266 49.88340 49.89880 49.91808 49.92584 49.93076 49.93572 49.94938 49.97541 66.84553 66.85699 66.88341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.724313 -0.378271 -0.356242 -0.370978 0.296122 0.309661 0.306667 0.468523 0.273742 0.445267 0.343838 0.367321 0.388254 0.338383 0.286666 0.297157 0.377631 0.349060 0.499741 0.476534 0.328087 0.314033 -0.697759 -0.804937 -0.591944 -0.717906 -0.660574 -0.651403 -0.657897 -0.699451 -0.603639 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.724313 -0.378271 -0.356242 -0.370978 -0.401637 -0.050009 0.025636 -0.043919 0.066063 -0.067581 0.068794 0.745348 0.038482 0.00000 3.75390239e-01 -4.61875991e-01 8.22003588e-01 9.42716586e+01 1.99654843e+00 9.29261204e+01 1.51390799e+00 -1.53881852e+00 9.12463368e+01 -4.5198 -0.0010 -0.0008 -0.0007 2.5256 3.8712 50.7371 65.6865 71.9738 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 50.7308 65.6834 71.9726 82.2995 85.0794 94.6028 98.7924 112.0083 114.1617 124.8332 134.4090 141.4757 153.7007 160.4913 179.3359 186.8124 195.5093 203.6672 224.7029 235.1969 263.6497 311.9472 327.0542 339.7016 345.5309 357.2452 364.2012 372.2304 389.6305 405.4441 414.4517 461.5862 474.9540 489.9401 505.8158 518.4132 526.9721 534.5606 565.8572 574.9019 614.4502 623.6247 696.3579 720.5964 731.9778 750.7587 753.2487 769.5758 813.0839 834.5264 851.2262 934.2747 947.4586 1003.2721 1020.3877 1072.7170 1085.2350 1099.0855 1158.4462 1417.7583 1631.6439 1657.2073 1658.3711 1677.3859 1699.4557 1704.3821 1736.4953 1792.9491 1874.6424 2136.1690 2617.2913 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4766,-1.2086,.9808;-.1152,-.2045,.1857;.0309,-1.0765,2.3139;.0273,-2.4778,.4876;2.4072,-1.6614,1.3805;-1.7742,3.0474,1.1935;2.5833,-1.1529,-2.3856;-.9793,2.1762,-.7282;-1.8179,-.3586,2.1846;-1.7655,1.4734,1.1875;-2.6634,-.4755,.9173;2.0551,-.8697,-.9428;1.9411,2.1876,-.5225;2.0765,1.2732,-1.7737;-1.5767,-2.2036,-.2222;-2.9894,-2.4571,-.8238;-1.4339,-.7998,-1.9511;.0491,-.5746,-2.3538;.3915,2.2093,-1.6512;-.8393,1.1588,-2.0325;.7578,2.0034,1.3021;1.8988,.975,1.2854;1.9104,-1.0407,.8394;-1.2837,2.2876,.8633;-2.5333,.0851,1.7016;1.9625,-.6109,-1.8889;1.82,2.1768,-1.5064;-2.3581,-1.7624,-.6109;-.8598,-.273,-2.5406;-.6653,2.1154,-1.6819;1.7179,1.9238,1.1824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1149.9265934114 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) -0.0377601916 0.000000 1.410919 0.000000 1.411813 2.304613 0.000000 1.433838 2.297631 2.302019 0.000000 2.022850 3.148390 2.619152 2.669719 0.000000 4.819229 3.787250 4.638975 5.854176 6.300148 0.000000 3.971737 3.846145 5.348514 4.067413 3.804391 7.031441 0.000000 4.061671 2.692494 4.566722 4.914313 5.535497 2.254829 5.149918 0.000000 2.726922 2.630350 1.987494 3.282638 4.493868 3.547481 6.394425 3.951300 0.000000 3.501793 2.557830 3.316272 4.394931 5.222561 1.574075 6.211003 2.186789 2.086369 0.000000 3.225006 2.664974 3.093678 3.381343 5.227914 3.643862 6.236689 3.546191 1.527926 2.162688 0.000000 2.511362 2.534921 3.840095 2.956953 2.479633 5.879730 1.562359 4.304716 5.004163 4.962336 5.087147 0.000000 3.992412 3.232967 4.727429 5.142824 4.319005 4.181846 3.878457 2.927630 5.285968 4.144055 5.510586 3.088180 0.000000 4.038145 3.290299 5.139464 4.835502 4.320916 5.174984 2.552857 3.353511 5.787650 4.854848 5.724144 2.298444 1.555625 0.000000 2.579406 2.509756 3.207338 1.775341 4.328264 5.442111 4.805258 4.449220 3.042241 3.942463 2.337892 3.935525 5.634550 5.276474 0.000000 4.102270 3.788745 4.568823 3.289498 5.883464 5.987174 5.932625 5.051466 3.850606 4.581699 2.657951 5.289690 6.780447 6.362463 1.556254 0.000000 3.523259 2.580530 4.518057 3.301195 5.157111 4.980502 4.056087 3.249365 4.176867 3.889439 3.137609 3.632418 4.728221 4.080631 2.231638 2.537161 0.000000 3.421183 2.571532 4.694670 3.419897 4.548259 5.387692 2.599598 3.356616 4.912161 4.475215 4.250577 2.470210 3.816198 2.803811 3.136943 3.888065 1.553092 0.000000 4.314765 3.075288 5.162257 5.164849 5.313823 3.672282 4.080150 1.652899 5.117517 3.640412 4.810199 3.570650 1.917205 1.931435 5.038837 5.821589 3.532231 2.891567 0.000000 4.051693 2.702423 4.964377 4.508450 5.490126 3.853349 4.145225 1.660047 4.587359 3.365260 3.834000 3.698575 3.327026 2.929478 3.889295 4.377068 2.048450 1.974124 1.662481 0.000000 3.240294 2.623656 3.322325 4.612825 4.019656 2.740944 5.185976 2.677606 3.604405 2.580913 4.242344 3.870087 2.182550 3.425345 5.047051 6.201428 4.821305 4.529289 2.983100 3.792593 0.000000 2.623688 2.580076 2.958945 4.007584 2.686700 4.218303 4.298046 3.712235 4.049740 3.699301 4.801319 2.896988 2.177350 3.078765 4.945279 6.334272 4.973111 4.366556 3.524092 4.305734 1.536138 0.000000 1.450569 2.286856 2.389157 2.394787 0.961653 5.514969 3.296398 4.599598 4.021832 4.467017 4.609247 1.796243 3.503998 3.494304 3.826165 5.364795 4.362297 3.725384 4.367275 4.543857 3.287787 2.064543 0.000000 3.916145 2.834698 3.892280 4.956715 5.430014 0.962762 6.111191 1.624213 3.005590 1.000138 3.088911 4.937434 3.511398 4.390195 4.629859 5.316823 4.180373 4.507615 3.022475 3.139646 2.107383 3.468332 4.613146 0.000000 3.354471 2.868686 2.880850 3.820858 5.249895 3.099913 6.664698 3.562553 0.970526 1.667658 0.972811 5.381236 5.421030 5.894026 3.139192 3.612334 3.915885 4.852875 4.930354 4.238641 3.830233 4.539636 4.664497 2.667471 0.000000 3.286443 2.964050 4.648837 3.588551 3.462731 6.070226 0.962255 4.215298 5.563120 5.263656 5.412181 0.985232 3.114347 1.891041 4.223799 5.391122 3.402195 1.969392 3.236957 3.316962 4.297526 3.549045 2.762476 5.149161 5.795544 0.000000 4.410467 3.504089 5.327257 5.371639 4.838474 4.578920 3.527343 2.905444 5.769394 4.539590 5.745429 3.107081 0.991384 0.976566 5.689889 6.713397 4.432343 3.380021 1.436194 2.895688 3.007719 3.040534 3.982893 3.906534 5.798103 2.817390 0.000000 3.297828 2.844666 3.838316 2.721883 5.165614 5.170184 5.285721 4.174559 3.174517 3.749037 2.021075 4.514743 5.838940 5.498372 0.977939 0.962598 1.891226 3.200426 4.941323 3.586174 5.248774 5.404662 4.565582 4.441862 2.965098 4.650417 5.811654 0.000000 3.880988 2.826966 5.000573 3.849422 5.289256 5.079844 3.557217 3.049130 4.822125 4.215264 3.905263 3.377235 4.239382 3.405982 3.101021 3.500443 0.977048 0.975720 2.918644 1.519369 4.750292 4.879137 4.437164 4.280524 4.574420 2.916216 3.775230 2.861252 0.000000 4.409435 3.028599 5.161344 5.126738 5.751748 3.219719 4.661590 1.005862 4.732742 3.139428 4.178653 4.105780 2.853529 2.869682 4.649230 5.200573 3.026803 2.863225 1.061407 1.033595 3.307885 4.084100 4.790875 2.624904 4.365759 3.792182 2.492249 4.364588 2.545486 0.000000 3.375369 2.980433 3.623194 4.765922 3.656194 3.668448 4.790109 3.314922 4.326066 3.512376 5.002192 3.526112 1.739578 3.047988 5.464639 6.736127 5.212481 4.640181 3.141669 4.178468 0.970802 0.971288 2.990447 3.040350 4.660745 3.989619 2.702609 5.780725 5.032960 3.730982 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,-1.121,-.6683;.3248,-.0755,-.071;1.8599,-.5993,-1.7081;1.9326,-1.667,.33;.4878,-2.8273,-1.5919;-.4741,3.3947,-1.3606;-1.7685,-2.9103,1.47;-1.2501,2.0773,.2966;2.3371,1.2428,-1.1346;.5856,2.3431,-.8617;2.2756,1.6969,.323;-.9724,-2.2184,.3174;-2.7801,-.0722,-.9722;-2.8376,-.876,.3584;2.2954,-.3462,1.4594;2.9619,.4905,2.5898;.4316,.3464,2.4726;-.7384,-.6385,2.2018;-2.478,1.0084,.5824;-1.2659,1.1977,1.7044;-1.1195,.8262,-2.0671;-1.0636,-.7065,-2.1521;.0821,-2.0873,-1.1308;-.3902,2.5001,-1.0148;2.2009,2.0325,-.587;-1.5522,-2.0505,1.0961;-3.1793,-.0649,-.0648;2.2428,.4982,1.9499;-.5283,.2237,2.6075;-1.8424,1.73,1.0317;-1.6562,.0498,-2.2943; 0.5508982 0.4553948 0.4375254 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= 1.05D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99379129698 -1012.99379130 1 1.009876476948e+03 -4.702061350133e+03 1.529302248669e+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. PT99.600S Wed Mar 13 09:06:19 2024 -24.64604 -24.64081 -24.64037 -19.18315 -19.16047 -19.15788 -19.15537 -19.14163 -19.13900 -19.13408 -19.13359 -19.12537 -6.85583 -1.20065 -1.15611 -1.15403 -1.09054 -1.04973 -1.04794 -1.04373 -1.03322 -1.02589 -1.02079 -1.01831 -1.00950 -0.59294 -0.58662 -0.57729 -0.57437 -0.56944 -0.56320 -0.55186 -0.54657 -0.54204 -0.53680 -0.52836 -0.50363 -0.49794 -0.46175 -0.44622 -0.44090 -0.43575 -0.42701 -0.41946 -0.41586 -0.41308 -0.40756 -0.40408 -0.39251 -0.38851 -0.38157 -0.37067 -0.36626 -0.35636 -0.35387 -0.35261 -0.34069 -0.33886 -0.33206 -0.32914 -0.31796 -0.02296 -0.00282 0.00931 0.01570 0.05029 0.05317 0.06519 0.07112 0.08393 0.08860 0.10123 0.11005 0.11935 0.12251 0.12638 0.13574 0.13658 0.14964 0.15052 0.15249 0.15937 0.16749 0.16795 0.17922 0.18150 0.18983 0.19098 0.19842 0.20835 0.21029 0.21277 0.21562 0.21834 0.22402 0.22774 0.23248 0.23579 0.24019 0.24740 0.25082 0.25698 0.26049 0.26406 0.26818 0.27348 0.28064 0.28428 0.28836 0.29511 0.29858 0.31000 0.31305 0.31924 0.32719 0.33577 0.34341 0.34757 0.37322 0.38011 0.39609 0.41263 0.41793 0.42555 0.42766 0.43052 0.45402 0.46420 0.47649 0.47899 0.48220 0.48647 0.49674 0.49975 0.51157 0.52319 0.52725 0.53149 0.54038 0.54422 0.55440 0.56724 0.57598 0.58688 0.58972 0.59670 0.60960 0.61871 0.62153 0.62360 0.64001 0.64726 0.66866 0.67597 0.68171 0.69709 0.74499 0.93901 0.94266 0.95133 0.96550 0.96677 0.97231 0.98702 0.99354 0.99762 1.00838 1.01799 1.02677 1.03304 1.04346 1.04529 1.05177 1.05237 1.06210 1.06895 1.07241 1.08062 1.08620 1.09079 1.10790 1.11439 1.13207 1.15324 1.15700 1.21453 1.21858 1.23530 1.24225 1.26253 1.27320 1.28033 1.28705 1.30398 1.31143 1.31926 1.33556 1.33901 1.34923 1.36278 1.37117 1.38051 1.38653 1.39810 1.40913 1.42355 1.43229 1.44243 1.45107 1.46277 1.47323 1.48939 1.50036 1.51953 1.52994 1.53242 1.53821 1.55913 1.56318 1.57706 1.58358 1.59780 1.61061 1.62639 1.64024 1.65129 1.66493 1.66698 1.67777 1.70083 1.72108 1.72537 1.75529 1.76006 1.76925 1.79106 1.79470 1.81310 1.84317 1.86848 1.88607 1.92436 1.97525 2.01736 2.03028 2.03716 2.04340 2.07322 2.11011 2.14091 2.15488 2.16915 2.17929 2.20424 2.21506 2.24337 2.25092 2.26738 2.29242 2.31986 2.34198 2.37248 2.38705 2.42406 2.44588 2.46010 2.46779 2.51476 2.52707 2.54762 2.61808 2.64921 2.66032 2.67807 2.69536 2.70173 2.72004 2.74113 2.74975 2.79554 2.81954 2.83460 2.83657 2.87508 2.93925 3.05128 3.06212 3.06963 3.07811 3.09974 3.10105 3.11175 3.12513 3.12935 3.13565 3.13930 3.15670 3.16052 3.16646 3.17691 3.18070 3.22523 3.28382 3.29043 3.29624 3.30284 3.31886 3.32858 3.33677 3.35076 3.36718 3.49462 3.51289 3.64950 3.65741 3.68484 3.70257 3.71894 3.74041 3.74926 3.78873 3.81034 3.82205 3.84189 3.85942 3.86600 3.87003 3.87160 3.88742 3.89053 3.90346 3.90509 3.91286 3.92129 3.92684 3.92937 3.93937 3.97092 3.97924 4.10650 4.22546 4.25052 4.36771 4.65692 4.71556 4.98577 4.99191 5.00266 5.01100 5.01900 5.04212 5.04827 5.09875 5.21224 5.30444 5.36226 5.38992 5.39421 5.42307 5.44801 5.47747 5.49506 5.57580 5.63394 5.63920 5.64862 5.66370 5.66988 5.71204 5.72659 5.73828 5.75728 6.34640 6.39434 6.41409 6.45222 6.53359 6.56073 6.62794 6.64547 6.72121 14.57209 49.88266 49.88340 49.89880 49.91808 49.92584 49.93076 49.93572 49.94938 49.97541 66.84553 66.85699 66.88341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.724313 -0.378271 -0.356242 -0.370978 0.296122 0.309661 0.306667 0.468523 0.273742 0.445267 0.343838 0.367320 0.388254 0.338383 0.286666 0.297157 0.377631 0.349060 0.499741 0.476534 0.328087 0.314033 -0.697759 -0.804937 -0.591944 -0.717906 -0.660574 -0.651404 -0.657897 -0.699450 -0.603638 -0.00000 0.9541 -1.1740 2.0893 2.5795 -88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748 -9.5311 14.7578 -5.2267 3.3789 5.6841 -3.9748 53.7953 -19.6419 13.0760 -29.6975 -12.9221 40.2656 34.2106 -7.6251 -16.4736 19.2654 -1627.0998 -854.9826 -1122.4712 13.0097 74.0518 -7.8926 -60.7022 39.9338 -15.1009 -463.0156 -383.4492 -288.3272 -7.9429 -8.8583 21.4502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9937913 RMSD=3.541e-09 Dipole=-0.1703174,-0.8205741,-0.5723518 Quadrupole=5.5380143,1.9732418,-7.5112562,-6.3591286,-1.54483,6.1185213 PG=C01 [X(B1F3H18O9)] 0 0.4765665532 -1.2086077344 0.9808502044 0 -0.1151768371 -0.2045141387 0.1856593044 0 0.030917312 -1.0764566765 2.3139478241 0 0.0273157276 -2.4777604936 0.487578355 0 2.4071535151 -1.6614039951 1.3805146302 0 -1.7742458543 3.0473967193 1.1935418808 0 2.5833408701 -1.1528687027 -2.3856158348 0 -0.9792836619 2.1761644319 -0.7282395664 0 -1.8178713937 -0.3585514822 2.1846206613 0 -1.7655134727 1.4733571936 1.1874721874 0 -2.6633706409 -0.4755136854 0.9173369208 0 2.0550558206 -0.8697050331 -0.9428063035 0 1.9410881177 2.1876206799 -0.5225342758 0 2.0764736549 1.273185465 -1.7737124156 0 -1.5767114271 -2.203625553 -0.2221978572 0 -2.9894161593 -2.4571433085 -0.8237950643 0 -1.4339177043 -0.7997918311 -1.9510905823 0 0.0490646211 -0.5746455594 -2.3537907561 0 0.3914990083 2.209294728 -1.6512405675 0 -0.839308203 1.1587687821 -2.0324893285 0 0.7577747357 2.0034343687 1.3021216014 0 1.8987623346 0.9750432921 1.2854253265 0 1.9104282824 -1.040714263 0.8394193318 0 -1.2837230054 2.2876406668 0.8632874182 0 -2.533287918 0.0851099845 1.701646308 0 1.9624601181 -0.6108966236 -1.8889179541 0 1.8200047486 2.1767723192 -1.50643627 0 -2.3580946536 -1.7623707101 -0.6109131069 0 -0.859848431 -0.2729707511 -2.5406046164 0 -0.6653014136 2.1153937047 -1.6819059053 0 1.7178613557 1.9237552055 1.1823634505 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4766,-1.2086,.9808;-.1152,-.2045,.1857;.0309,-1.0765,2.3139;.0273,-2.4778,.4876;2.4072,-1.6614,1.3805;-1.7742,3.0474,1.1935;2.5833,-1.1529,-2.3856;-.9793,2.1762,-.7282;-1.8179,-.3586,2.1846;-1.7655,1.4734,1.1875;-2.6634,-.4755,.9173;2.0551,-.8697,-.9428;1.9411,2.1876,-.5225;2.0765,1.2732,-1.7737;-1.5767,-2.2036,-.2222;-2.9894,-2.4571,-.8238;-1.4339,-.7998,-1.9511;.0491,-.5746,-2.3538;.3915,2.2093,-1.6512;-.8393,1.1588,-2.0325;.7578,2.0034,1.3021;1.8988,.975,1.2854;1.9104,-1.0407,.8394;-1.2837,2.2876,.8633;-2.5333,.0851,1.7016;1.9625,-.6109,-1.8889;1.82,2.1768,-1.5064;-2.3581,-1.7624,-.6109;-.8598,-.273,-2.5406;-.6653,2.1154,-1.6819;1.7179,1.9238,1.1824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1149.9265934114 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) -0.0377601916 0.000000 1.410919 0.000000 1.411813 2.304613 0.000000 1.433838 2.297631 2.302019 0.000000 2.022850 3.148390 2.619152 2.669719 0.000000 4.819229 3.787250 4.638975 5.854176 6.300148 0.000000 3.971737 3.846145 5.348514 4.067413 3.804391 7.031441 0.000000 4.061671 2.692494 4.566722 4.914313 5.535497 2.254829 5.149918 0.000000 2.726922 2.630350 1.987494 3.282638 4.493868 3.547481 6.394425 3.951300 0.000000 3.501793 2.557830 3.316272 4.394931 5.222561 1.574075 6.211003 2.186789 2.086369 0.000000 3.225006 2.664974 3.093678 3.381343 5.227914 3.643862 6.236689 3.546191 1.527926 2.162688 0.000000 2.511362 2.534921 3.840095 2.956953 2.479633 5.879730 1.562359 4.304716 5.004163 4.962336 5.087147 0.000000 3.992412 3.232967 4.727429 5.142824 4.319005 4.181846 3.878457 2.927630 5.285968 4.144055 5.510586 3.088180 0.000000 4.038145 3.290299 5.139464 4.835502 4.320916 5.174984 2.552857 3.353511 5.787650 4.854848 5.724144 2.298444 1.555625 0.000000 2.579406 2.509756 3.207338 1.775341 4.328264 5.442111 4.805258 4.449220 3.042241 3.942463 2.337892 3.935525 5.634550 5.276474 0.000000 4.102270 3.788745 4.568823 3.289498 5.883464 5.987174 5.932625 5.051466 3.850606 4.581699 2.657951 5.289690 6.780447 6.362463 1.556254 0.000000 3.523259 2.580530 4.518057 3.301195 5.157111 4.980502 4.056087 3.249365 4.176867 3.889439 3.137609 3.632418 4.728221 4.080631 2.231638 2.537161 0.000000 3.421183 2.571532 4.694670 3.419897 4.548259 5.387692 2.599598 3.356616 4.912161 4.475215 4.250577 2.470210 3.816198 2.803811 3.136943 3.888065 1.553092 0.000000 4.314765 3.075288 5.162257 5.164849 5.313823 3.672282 4.080150 1.652899 5.117517 3.640412 4.810199 3.570650 1.917205 1.931435 5.038837 5.821589 3.532231 2.891567 0.000000 4.051693 2.702423 4.964377 4.508450 5.490126 3.853349 4.145225 1.660047 4.587359 3.365260 3.834000 3.698575 3.327026 2.929478 3.889295 4.377068 2.048450 1.974124 1.662481 0.000000 3.240294 2.623656 3.322325 4.612825 4.019656 2.740944 5.185976 2.677606 3.604405 2.580913 4.242344 3.870087 2.182550 3.425345 5.047051 6.201428 4.821305 4.529289 2.983100 3.792593 0.000000 2.623688 2.580076 2.958945 4.007584 2.686700 4.218303 4.298046 3.712235 4.049740 3.699301 4.801319 2.896988 2.177350 3.078765 4.945279 6.334272 4.973111 4.366556 3.524092 4.305734 1.536138 0.000000 1.450569 2.286856 2.389157 2.394787 0.961653 5.514969 3.296398 4.599598 4.021832 4.467017 4.609247 1.796243 3.503998 3.494304 3.826165 5.364795 4.362297 3.725384 4.367275 4.543857 3.287787 2.064543 0.000000 3.916145 2.834698 3.892280 4.956715 5.430014 0.962762 6.111191 1.624213 3.005590 1.000138 3.088911 4.937434 3.511398 4.390195 4.629859 5.316823 4.180373 4.507615 3.022475 3.139646 2.107383 3.468332 4.613146 0.000000 3.354471 2.868686 2.880850 3.820858 5.249895 3.099913 6.664698 3.562553 0.970526 1.667658 0.972811 5.381236 5.421030 5.894026 3.139192 3.612334 3.915885 4.852875 4.930354 4.238641 3.830233 4.539636 4.664497 2.667471 0.000000 3.286443 2.964050 4.648837 3.588551 3.462731 6.070226 0.962255 4.215298 5.563120 5.263656 5.412181 0.985232 3.114347 1.891041 4.223799 5.391122 3.402195 1.969392 3.236957 3.316962 4.297526 3.549045 2.762476 5.149161 5.795544 0.000000 4.410467 3.504089 5.327257 5.371639 4.838474 4.578920 3.527343 2.905444 5.769394 4.539590 5.745429 3.107081 0.991384 0.976566 5.689889 6.713397 4.432343 3.380021 1.436194 2.895688 3.007719 3.040534 3.982893 3.906534 5.798103 2.817390 0.000000 3.297828 2.844666 3.838316 2.721883 5.165614 5.170184 5.285721 4.174559 3.174517 3.749037 2.021075 4.514743 5.838940 5.498372 0.977939 0.962598 1.891226 3.200426 4.941323 3.586174 5.248774 5.404662 4.565582 4.441862 2.965098 4.650417 5.811654 0.000000 3.880988 2.826966 5.000573 3.849422 5.289256 5.079844 3.557217 3.049130 4.822125 4.215264 3.905263 3.377235 4.239382 3.405982 3.101021 3.500443 0.977048 0.975720 2.918644 1.519369 4.750292 4.879137 4.437164 4.280524 4.574420 2.916216 3.775230 2.861252 0.000000 4.409435 3.028599 5.161344 5.126738 5.751748 3.219719 4.661590 1.005862 4.732742 3.139428 4.178653 4.105780 2.853529 2.869682 4.649230 5.200573 3.026803 2.863225 1.061407 1.033595 3.307885 4.084100 4.790875 2.624904 4.365759 3.792182 2.492249 4.364588 2.545486 0.000000 3.375369 2.980433 3.623194 4.765922 3.656194 3.668448 4.790109 3.314922 4.326066 3.512376 5.002192 3.526112 1.739578 3.047988 5.464639 6.736127 5.212481 4.640181 3.141669 4.178468 0.970802 0.971288 2.990447 3.040350 4.660745 3.989619 2.702609 5.780725 5.032960 3.730982 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,-1.121,-.6683;.3248,-.0755,-.071;1.8599,-.5993,-1.7081;1.9326,-1.667,.33;.4878,-2.8273,-1.5919;-.4741,3.3947,-1.3606;-1.7685,-2.9103,1.47;-1.2501,2.0773,.2966;2.3371,1.2428,-1.1346;.5856,2.3431,-.8617;2.2756,1.6969,.323;-.9724,-2.2184,.3174;-2.7801,-.0722,-.9722;-2.8376,-.876,.3584;2.2954,-.3462,1.4594;2.9619,.4905,2.5898;.4316,.3464,2.4726;-.7384,-.6385,2.2018;-2.478,1.0084,.5824;-1.2659,1.1977,1.7044;-1.1195,.8262,-2.0671;-1.0636,-.7065,-2.1521;.0821,-2.0873,-1.1308;-.3902,2.5001,-1.0148;2.2009,2.0325,-.587;-1.5522,-2.0505,1.0961;-3.1793,-.0649,-.0648;2.2428,.4982,1.9499;-.5283,.2237,2.6075;-1.8424,1.73,1.0317;-1.6562,.0498,-2.2943; 0.5508982 0.4553948 0.4375254 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= 1.05D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99379129698 -1012.99379130 1 1.009876476948e+03 -4.702061350133e+03 1.529302248669e+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. PT8042.700S Wed Mar 13 09:25:29 2024 -24.64604 -24.64081 -24.64037 -19.18315 -19.16047 -19.15788 -19.15537 -19.14163 -19.13900 -19.13408 -19.13359 -19.12537 -6.85583 -1.20065 -1.15611 -1.15403 -1.09054 -1.04973 -1.04794 -1.04373 -1.03322 -1.02589 -1.02079 -1.01831 -1.00950 -0.59294 -0.58662 -0.57729 -0.57437 -0.56944 -0.56320 -0.55186 -0.54657 -0.54204 -0.53680 -0.52836 -0.50363 -0.49794 -0.46175 -0.44622 -0.44090 -0.43575 -0.42701 -0.41946 -0.41586 -0.41308 -0.40756 -0.40408 -0.39251 -0.38851 -0.38157 -0.37067 -0.36626 -0.35636 -0.35387 -0.35261 -0.34069 -0.33886 -0.33206 -0.32914 -0.31796 -0.02296 -0.00282 0.00931 0.01570 0.05029 0.05317 0.06519 0.07112 0.08393 0.08860 0.10123 0.11005 0.11935 0.12251 0.12638 0.13574 0.13658 0.14964 0.15052 0.15249 0.15937 0.16749 0.16795 0.17922 0.18150 0.18983 0.19098 0.19842 0.20835 0.21029 0.21277 0.21562 0.21834 0.22402 0.22774 0.23248 0.23579 0.24019 0.24740 0.25082 0.25698 0.26049 0.26406 0.26818 0.27348 0.28064 0.28428 0.28836 0.29511 0.29858 0.31000 0.31305 0.31924 0.32719 0.33577 0.34341 0.34757 0.37322 0.38011 0.39609 0.41263 0.41793 0.42555 0.42766 0.43052 0.45402 0.46420 0.47649 0.47899 0.48220 0.48647 0.49674 0.49975 0.51157 0.52319 0.52725 0.53149 0.54038 0.54422 0.55440 0.56724 0.57598 0.58688 0.58972 0.59670 0.60960 0.61871 0.62153 0.62360 0.64001 0.64726 0.66866 0.67597 0.68171 0.69709 0.74499 0.93901 0.94266 0.95133 0.96550 0.96677 0.97231 0.98702 0.99354 0.99762 1.00838 1.01799 1.02677 1.03304 1.04346 1.04529 1.05177 1.05237 1.06210 1.06895 1.07241 1.08062 1.08620 1.09079 1.10790 1.11439 1.13207 1.15324 1.15700 1.21453 1.21858 1.23530 1.24225 1.26253 1.27320 1.28033 1.28705 1.30398 1.31143 1.31926 1.33556 1.33901 1.34923 1.36278 1.37117 1.38051 1.38653 1.39810 1.40913 1.42355 1.43229 1.44243 1.45107 1.46277 1.47323 1.48939 1.50036 1.51953 1.52994 1.53242 1.53821 1.55913 1.56318 1.57706 1.58358 1.59780 1.61061 1.62639 1.64024 1.65129 1.66493 1.66698 1.67777 1.70083 1.72108 1.72537 1.75529 1.76006 1.76925 1.79106 1.79470 1.81310 1.84317 1.86848 1.88607 1.92436 1.97525 2.01736 2.03028 2.03716 2.04340 2.07322 2.11011 2.14091 2.15488 2.16915 2.17929 2.20424 2.21506 2.24337 2.25092 2.26738 2.29242 2.31986 2.34198 2.37248 2.38705 2.42406 2.44588 2.46010 2.46779 2.51476 2.52707 2.54762 2.61808 2.64921 2.66032 2.67807 2.69536 2.70173 2.72004 2.74113 2.74975 2.79554 2.81954 2.83460 2.83657 2.87508 2.93925 3.05128 3.06212 3.06963 3.07811 3.09974 3.10105 3.11175 3.12513 3.12935 3.13565 3.13930 3.15670 3.16052 3.16646 3.17691 3.18070 3.22523 3.28382 3.29043 3.29624 3.30284 3.31886 3.32858 3.33677 3.35076 3.36718 3.49462 3.51289 3.64950 3.65741 3.68484 3.70257 3.71894 3.74041 3.74926 3.78873 3.81034 3.82205 3.84189 3.85942 3.86600 3.87003 3.87160 3.88742 3.89053 3.90346 3.90509 3.91286 3.92129 3.92684 3.92937 3.93937 3.97092 3.97924 4.10650 4.22546 4.25052 4.36771 4.65692 4.71556 4.98577 4.99191 5.00266 5.01100 5.01900 5.04212 5.04827 5.09875 5.21224 5.30444 5.36226 5.38992 5.39421 5.42307 5.44801 5.47747 5.49506 5.57580 5.63394 5.63920 5.64862 5.66370 5.66988 5.71204 5.72659 5.73828 5.75728 6.34640 6.39434 6.41409 6.45222 6.53359 6.56073 6.62794 6.64547 6.72121 14.57209 49.88266 49.88340 49.89880 49.91808 49.92584 49.93076 49.93572 49.94938 49.97541 66.84553 66.85699 66.88341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.724313 -0.378271 -0.356242 -0.370978 0.296122 0.309661 0.306667 0.468523 0.273742 0.445267 0.343838 0.367320 0.388254 0.338383 0.286666 0.297157 0.377631 0.349060 0.499741 0.476534 0.328087 0.314033 -0.697759 -0.804937 -0.591944 -0.717906 -0.660574 -0.651404 -0.657897 -0.699450 -0.603638 0.00000 0.9541 -1.1740 2.0893 2.5795 -88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748 -9.5311 14.7578 -5.2267 3.3789 5.6841 -3.9748 53.7953 -19.6419 13.0760 -29.6975 -12.9221 40.2656 34.2106 -7.6251 -16.4736 19.2654 -1627.0998 -854.9826 -1122.4712 13.0097 74.0518 -7.8926 -60.7022 39.9338 -15.1009 -463.0156 -383.4492 -288.3272 -7.9429 -8.8583 21.4502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9937913 RMSD=3.540e-09 Dipole=-0.1703174,-0.8205741,-0.5723518 Quadrupole=5.5380143,1.9732418,-7.5112562,-6.3591286,-1.54483,6.1185213 PG=C01 [X(B1F3H18O9)] 0 0.4765665532 -1.2086077344 0.9808502044 0 -0.1151768371 -0.2045141387 0.1856593044 0 0.030917312 -1.0764566765 2.3139478241 0 0.0273157276 -2.4777604936 0.487578355 0 2.4071535151 -1.6614039951 1.3805146302 0 -1.7742458543 3.0473967193 1.1935418808 0 2.5833408701 -1.1528687027 -2.3856158348 0 -0.9792836619 2.1761644319 -0.7282395664 0 -1.8178713937 -0.3585514822 2.1846206613 0 -1.7655134727 1.4733571936 1.1874721874 0 -2.6633706409 -0.4755136854 0.9173369208 0 2.0550558206 -0.8697050331 -0.9428063035 0 1.9410881177 2.1876206799 -0.5225342758 0 2.0764736549 1.273185465 -1.7737124156 0 -1.5767114271 -2.203625553 -0.2221978572 0 -2.9894161593 -2.4571433085 -0.8237950643 0 -1.4339177043 -0.7997918311 -1.9510905823 0 0.0490646211 -0.5746455594 -2.3537907561 0 0.3914990083 2.209294728 -1.6512405675 0 -0.839308203 1.1587687821 -2.0324893285 0 0.7577747357 2.0034343687 1.3021216014 0 1.8987623346 0.9750432921 1.2854253265 0 1.9104282824 -1.040714263 0.8394193318 0 -1.2837230054 2.2876406668 0.8632874182 0 -2.533287918 0.0851099845 1.701646308 0 1.9624601181 -0.6108966236 -1.8889179541 0 1.8200047486 2.1767723192 -1.50643627 0 -2.3580946536 -1.7623707101 -0.6109131069 0 -0.859848431 -0.2729707511 -2.5406046164 0 -0.6653014136 2.1153937047 -1.6819059053 0 1.7178613557 1.9237552055 1.1823634505 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4766,-1.2086,.9808;-.1152,-.2045,.1857;.0309,-1.0765,2.3139;.0273,-2.4778,.4876;2.4072,-1.6614,1.3805;-1.7742,3.0474,1.1935;2.5833,-1.1529,-2.3856;-.9793,2.1762,-.7282;-1.8179,-.3586,2.1846;-1.7655,1.4734,1.1875;-2.6634,-.4755,.9173;2.0551,-.8697,-.9428;1.9411,2.1876,-.5225;2.0765,1.2732,-1.7737;-1.5767,-2.2036,-.2222;-2.9894,-2.4571,-.8238;-1.4339,-.7998,-1.9511;.0491,-.5746,-2.3538;.3915,2.2093,-1.6512;-.8393,1.1588,-2.0325;.7578,2.0034,1.3021;1.8988,.975,1.2854;1.9104,-1.0407,.8394;-1.2837,2.2876,.8633;-2.5333,.0851,1.7016;1.9625,-.6109,-1.8889;1.82,2.1768,-1.5064;-2.3581,-1.7624,-.6109;-.8598,-.273,-2.5406;-.6653,2.1154,-1.6819;1.7179,1.9238,1.1824; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1149.9265934114 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) -0.0377601916 0.000000 1.410919 0.000000 1.411813 2.304613 0.000000 1.433838 2.297631 2.302019 0.000000 2.022850 3.148390 2.619152 2.669719 0.000000 4.819229 3.787250 4.638975 5.854176 6.300148 0.000000 3.971737 3.846145 5.348514 4.067413 3.804391 7.031441 0.000000 4.061671 2.692494 4.566722 4.914313 5.535497 2.254829 5.149918 0.000000 2.726922 2.630350 1.987494 3.282638 4.493868 3.547481 6.394425 3.951300 0.000000 3.501793 2.557830 3.316272 4.394931 5.222561 1.574075 6.211003 2.186789 2.086369 0.000000 3.225006 2.664974 3.093678 3.381343 5.227914 3.643862 6.236689 3.546191 1.527926 2.162688 0.000000 2.511362 2.534921 3.840095 2.956953 2.479633 5.879730 1.562359 4.304716 5.004163 4.962336 5.087147 0.000000 3.992412 3.232967 4.727429 5.142824 4.319005 4.181846 3.878457 2.927630 5.285968 4.144055 5.510586 3.088180 0.000000 4.038145 3.290299 5.139464 4.835502 4.320916 5.174984 2.552857 3.353511 5.787650 4.854848 5.724144 2.298444 1.555625 0.000000 2.579406 2.509756 3.207338 1.775341 4.328264 5.442111 4.805258 4.449220 3.042241 3.942463 2.337892 3.935525 5.634550 5.276474 0.000000 4.102270 3.788745 4.568823 3.289498 5.883464 5.987174 5.932625 5.051466 3.850606 4.581699 2.657951 5.289690 6.780447 6.362463 1.556254 0.000000 3.523259 2.580530 4.518057 3.301195 5.157111 4.980502 4.056087 3.249365 4.176867 3.889439 3.137609 3.632418 4.728221 4.080631 2.231638 2.537161 0.000000 3.421183 2.571532 4.694670 3.419897 4.548259 5.387692 2.599598 3.356616 4.912161 4.475215 4.250577 2.470210 3.816198 2.803811 3.136943 3.888065 1.553092 0.000000 4.314765 3.075288 5.162257 5.164849 5.313823 3.672282 4.080150 1.652899 5.117517 3.640412 4.810199 3.570650 1.917205 1.931435 5.038837 5.821589 3.532231 2.891567 0.000000 4.051693 2.702423 4.964377 4.508450 5.490126 3.853349 4.145225 1.660047 4.587359 3.365260 3.834000 3.698575 3.327026 2.929478 3.889295 4.377068 2.048450 1.974124 1.662481 0.000000 3.240294 2.623656 3.322325 4.612825 4.019656 2.740944 5.185976 2.677606 3.604405 2.580913 4.242344 3.870087 2.182550 3.425345 5.047051 6.201428 4.821305 4.529289 2.983100 3.792593 0.000000 2.623688 2.580076 2.958945 4.007584 2.686700 4.218303 4.298046 3.712235 4.049740 3.699301 4.801319 2.896988 2.177350 3.078765 4.945279 6.334272 4.973111 4.366556 3.524092 4.305734 1.536138 0.000000 1.450569 2.286856 2.389157 2.394787 0.961653 5.514969 3.296398 4.599598 4.021832 4.467017 4.609247 1.796243 3.503998 3.494304 3.826165 5.364795 4.362297 3.725384 4.367275 4.543857 3.287787 2.064543 0.000000 3.916145 2.834698 3.892280 4.956715 5.430014 0.962762 6.111191 1.624213 3.005590 1.000138 3.088911 4.937434 3.511398 4.390195 4.629859 5.316823 4.180373 4.507615 3.022475 3.139646 2.107383 3.468332 4.613146 0.000000 3.354471 2.868686 2.880850 3.820858 5.249895 3.099913 6.664698 3.562553 0.970526 1.667658 0.972811 5.381236 5.421030 5.894026 3.139192 3.612334 3.915885 4.852875 4.930354 4.238641 3.830233 4.539636 4.664497 2.667471 0.000000 3.286443 2.964050 4.648837 3.588551 3.462731 6.070226 0.962255 4.215298 5.563120 5.263656 5.412181 0.985232 3.114347 1.891041 4.223799 5.391122 3.402195 1.969392 3.236957 3.316962 4.297526 3.549045 2.762476 5.149161 5.795544 0.000000 4.410467 3.504089 5.327257 5.371639 4.838474 4.578920 3.527343 2.905444 5.769394 4.539590 5.745429 3.107081 0.991384 0.976566 5.689889 6.713397 4.432343 3.380021 1.436194 2.895688 3.007719 3.040534 3.982893 3.906534 5.798103 2.817390 0.000000 3.297828 2.844666 3.838316 2.721883 5.165614 5.170184 5.285721 4.174559 3.174517 3.749037 2.021075 4.514743 5.838940 5.498372 0.977939 0.962598 1.891226 3.200426 4.941323 3.586174 5.248774 5.404662 4.565582 4.441862 2.965098 4.650417 5.811654 0.000000 3.880988 2.826966 5.000573 3.849422 5.289256 5.079844 3.557217 3.049130 4.822125 4.215264 3.905263 3.377235 4.239382 3.405982 3.101021 3.500443 0.977048 0.975720 2.918644 1.519369 4.750292 4.879137 4.437164 4.280524 4.574420 2.916216 3.775230 2.861252 0.000000 4.409435 3.028599 5.161344 5.126738 5.751748 3.219719 4.661590 1.005862 4.732742 3.139428 4.178653 4.105780 2.853529 2.869682 4.649230 5.200573 3.026803 2.863225 1.061407 1.033595 3.307885 4.084100 4.790875 2.624904 4.365759 3.792182 2.492249 4.364588 2.545486 0.000000 3.375369 2.980433 3.623194 4.765922 3.656194 3.668448 4.790109 3.314922 4.326066 3.512376 5.002192 3.526112 1.739578 3.047988 5.464639 6.736127 5.212481 4.640181 3.141669 4.178468 0.970802 0.971288 2.990447 3.040350 4.660745 3.989619 2.702609 5.780725 5.032960 3.730982 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,-1.121,-.6683;.3248,-.0755,-.071;1.8599,-.5993,-1.7081;1.9326,-1.667,.33;.4878,-2.8273,-1.5919;-.4741,3.3947,-1.3606;-1.7685,-2.9103,1.47;-1.2501,2.0773,.2966;2.3371,1.2428,-1.1346;.5856,2.3431,-.8617;2.2756,1.6969,.323;-.9724,-2.2184,.3174;-2.7801,-.0722,-.9722;-2.8376,-.876,.3584;2.2954,-.3462,1.4594;2.9619,.4905,2.5898;.4316,.3464,2.4726;-.7384,-.6385,2.2018;-2.478,1.0084,.5824;-1.2659,1.1977,1.7044;-1.1195,.8262,-2.0671;-1.0636,-.7065,-2.1521;.0821,-2.0873,-1.1308;-.3902,2.5001,-1.0148;2.2009,2.0325,-.587;-1.5522,-2.0505,1.0961;-3.1793,-.0649,-.0648;2.2428,.4982,1.9499;-.5283,.2237,2.6075;-1.8424,1.73,1.0317;-1.6562,.0498,-2.2943; 0.5508982 0.4553948 0.4375254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 2.97D-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= 740 736 736 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00097870203 -1013.04361578514 -0.042637083117 -1013.04382753655 -0.000211751404 -1013.04415274600 -0.000325209456 -1013.04416893666 -0.000016190660 -1013.04417032006 -0.000001383392 -1013.04417040798 -0.000000087923 -1013.04417042536 -0.000000017380 -1013.04417042542 -0.000000000066 -1013.04417043 9 1.009726806081e+03 -4.702345457758e+03 1.529685648032e+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. PT3334.500S Wed Mar 13 09:32:32 2024 -24.64172 -24.63663 -24.63510 -19.18228 -19.15757 -19.15560 -19.15389 -19.14099 -19.13876 -19.13216 -19.13001 -19.12486 -6.84315 -1.19396 -1.15007 -1.14854 -1.08865 -1.04591 -1.04491 -1.04134 -1.03128 -1.02378 -1.01778 -1.01428 -1.00699 -0.59088 -0.58148 -0.57541 -0.57047 -0.56578 -0.56039 -0.54985 -0.54485 -0.53907 -0.53406 -0.52382 -0.49827 -0.49238 -0.46050 -0.44453 -0.43878 -0.43315 -0.42529 -0.41862 -0.41399 -0.41027 -0.40601 -0.40236 -0.39130 -0.38541 -0.37899 -0.36743 -0.36328 -0.35540 -0.35197 -0.35085 -0.34082 -0.33871 -0.32927 -0.32825 -0.31811 -0.02205 -0.00217 0.00889 0.01576 0.04969 0.05212 0.06403 0.06991 0.08311 0.08785 0.10033 0.10931 0.11793 0.12113 0.12490 0.13341 0.13421 0.14808 0.15011 0.15206 0.15768 0.16510 0.16617 0.17485 0.17873 0.18490 0.18702 0.19289 0.20245 0.20591 0.21044 0.21129 0.21494 0.22053 0.22436 0.22918 0.23098 0.23571 0.24229 0.24583 0.25230 0.25563 0.26057 0.26457 0.26800 0.27319 0.27767 0.28448 0.29053 0.29279 0.30158 0.30411 0.30728 0.31211 0.32148 0.33116 0.33599 0.36042 0.37247 0.37518 0.38890 0.40300 0.40383 0.41255 0.42011 0.42427 0.43077 0.43687 0.44254 0.45220 0.46371 0.47358 0.47716 0.48328 0.48750 0.49316 0.49874 0.50442 0.50981 0.51212 0.51787 0.52685 0.52970 0.53342 0.54192 0.55008 0.56074 0.56424 0.57337 0.57681 0.58754 0.59867 0.60710 0.61105 0.61694 0.62593 0.63092 0.63850 0.64270 0.65572 0.66721 0.67451 0.68762 0.69499 0.69903 0.70810 0.72584 0.74989 0.75929 0.76497 0.77566 0.78044 0.78988 0.79845 0.80856 0.81967 0.83199 0.83951 0.85107 0.85744 0.87064 0.87424 0.88195 0.89314 0.89381 0.90021 0.92076 0.93104 0.93296 0.94244 0.94671 0.95209 0.95628 0.96362 0.96825 0.97064 0.97554 0.98248 0.98708 0.99928 1.00502 1.00564 1.01167 1.01921 1.02958 1.03443 1.04054 1.04452 1.05444 1.06253 1.07091 1.07312 1.08283 1.08605 1.09004 1.09459 1.11192 1.11371 1.12012 1.12802 1.13382 1.14546 1.15827 1.16329 1.16632 1.18166 1.18721 1.19554 1.20817 1.21243 1.21779 1.22694 1.23496 1.24208 1.25503 1.26614 1.27034 1.27586 1.28555 1.29370 1.29667 1.31908 1.32214 1.33066 1.33708 1.34426 1.35456 1.35946 1.36619 1.37090 1.37580 1.38700 1.40162 1.40796 1.41143 1.41649 1.42278 1.44266 1.45123 1.45521 1.46162 1.46882 1.48125 1.49353 1.50254 1.50785 1.52196 1.52810 1.52940 1.53954 1.54611 1.56351 1.57797 1.58478 1.59079 1.60630 1.61649 1.62311 1.63694 1.64912 1.66301 1.68447 1.69877 1.70310 1.71454 1.72851 1.73112 1.73693 1.76703 1.76781 1.77644 1.80245 1.80702 1.82867 1.84263 1.85273 1.87477 1.89287 1.89656 1.92134 1.92957 1.95131 1.96258 1.98508 1.98816 2.00982 2.03128 2.03500 2.04566 2.05473 2.09117 2.09909 2.13369 2.13888 2.15249 2.15687 2.18373 2.21841 2.23364 2.25885 2.28537 2.29177 2.30939 2.32175 2.34248 2.36019 2.38186 2.40981 2.55223 2.55808 2.60196 2.69468 2.70387 2.72516 2.73942 2.74732 2.76949 2.77875 2.78134 2.80164 2.81831 2.83239 2.84929 2.85254 2.89554 2.90350 2.92846 2.94117 2.97069 2.99395 3.00323 3.02483 3.04472 3.06944 3.12537 3.16807 3.18061 3.19824 3.20760 3.22256 3.23744 3.26325 3.26768 3.28178 3.29098 3.29785 3.30429 3.32050 3.34113 3.36799 3.37167 3.39117 3.39473 3.41158 3.41654 3.41984 3.42923 3.43910 3.45052 3.46326 3.47135 3.47769 3.49524 3.50192 3.50655 3.50841 3.51495 3.53331 3.53426 3.54480 3.55203 3.56566 3.58234 3.59313 3.60277 3.60783 3.63690 3.64952 3.68617 3.77704 3.79842 3.81007 3.82783 3.84706 3.87272 3.90590 3.91846 3.95103 3.96774 4.00508 4.02219 4.02959 4.07106 4.07186 4.07539 4.11049 4.12538 4.13807 4.15158 4.17229 4.17728 4.19882 4.21356 4.22098 4.24149 4.26310 4.27691 4.29145 4.31511 4.33693 4.34508 4.35302 4.36167 4.37880 4.40167 4.42061 4.42852 4.60050 4.62954 4.63466 4.64675 4.66801 4.69057 4.70285 4.70417 4.71242 4.71714 4.72034 4.73786 4.75688 4.78276 4.78999 4.80795 4.82320 4.83766 4.84450 4.85966 4.86082 4.86656 4.88019 4.88311 4.89986 4.91529 4.93131 4.94443 4.95575 4.98454 4.99601 5.00726 5.02702 5.03454 5.05378 5.06080 5.07812 5.08912 5.09673 5.10939 5.12700 5.13586 5.14298 5.16913 5.17312 5.18455 5.18994 5.21354 5.23820 5.24058 5.25599 5.25987 5.26310 5.27865 5.28948 5.29574 5.29949 5.31184 5.32447 5.33635 5.34146 5.34687 5.35263 5.36843 5.38701 5.38951 5.40103 5.41846 5.42233 5.43043 5.43526 5.45846 5.46333 5.46635 5.48208 5.49578 5.51528 5.52531 5.53028 5.53677 5.55220 5.56720 5.56963 5.58243 5.58884 5.59691 5.60296 5.60902 5.61161 5.62315 5.63148 5.64855 5.67103 5.68422 5.70493 5.71961 5.74056 5.74922 5.75722 5.76297 5.78602 5.82576 5.82786 5.86095 5.88261 5.89370 5.92895 5.94826 5.97786 6.14988 6.46417 6.52154 6.56088 6.58395 6.64198 6.65071 6.66374 6.66705 6.67887 6.68279 6.69731 6.73051 6.73433 6.75869 6.76781 6.80854 6.84019 6.87201 6.89120 6.92836 6.94240 6.95074 6.97358 6.97461 6.99861 7.01865 7.02199 7.03029 7.04727 7.05354 7.06423 7.07653 7.08780 7.10889 7.11775 7.13254 7.15966 7.17110 7.17864 7.25106 7.34901 7.38849 7.41766 7.46068 7.50885 7.66819 8.05716 8.11172 14.33987 14.35461 14.36750 14.37051 14.38547 14.39438 14.39644 14.40518 14.40738 14.41137 14.41879 14.42254 14.42691 14.43133 14.43943 14.44924 14.45090 14.46185 14.46416 14.46815 14.47603 14.47952 14.48782 14.49667 14.50250 14.51344 14.59727 14.65769 14.66856 14.67223 14.67344 14.68208 14.70138 14.70263 14.70764 14.82393 14.87566 14.98863 15.03635 15.03922 15.05028 15.05384 15.05731 15.08656 15.09495 16.07798 19.36437 19.37385 19.39295 19.40226 19.40391 19.41826 19.45113 19.47220 19.49419 19.50644 19.50719 19.56302 19.60204 19.67109 19.72899 49.99620 50.01258 50.02525 50.03374 50.05014 50.07066 50.08357 50.10010 50.18651 67.00472 67.09286 67.10324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.950856 -0.047250 -0.474083 -0.485894 0.238052 0.273851 0.275477 0.548014 0.268153 0.524173 0.322292 0.401235 0.398250 0.335313 0.296941 0.262380 0.392035 0.346499 0.619305 0.595803 0.305218 0.311548 -0.925943 -0.828303 -0.618271 -0.686624 -0.746151 -0.621969 -0.736718 -0.885812 -0.608378 -0.00000 0.6333 -0.9035 2.0940 2.3669 -87.4044 -64.0833 -83.2211 3.2634 5.4324 -3.7275 -9.1681 14.1530 -4.9849 3.2634 5.4324 -3.7275 48.8929 -17.6166 13.5760 -28.3728 -11.2367 38.9406 31.9604 -6.6550 -16.0379 18.8793 -1608.8722 -854.7912 -1108.8520 11.9291 71.6707 -7.7782 -60.1141 39.6783 -12.6108 -457.8898 -379.4906 -287.5552 -7.4330 -10.2345 21.1124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441704 RMSD=9.073e-09 Dipole=-0.1801034,-0.6649152,-0.6265563 Quadrupole=5.3506641,1.8373363,-7.1880003,-6.10819,-1.4414736,5.8407238 PG=C01[X(B1F3H18O9)] 0 0.4765665532 -1.2086077344 0.9808502044 0 -0.1151768371 -0.2045141387 0.1856593044 0 0.030917312 -1.0764566765 2.3139478241 0 0.0273157276 -2.4777604936 0.487578355 0 2.4071535151 -1.6614039951 1.3805146302 0 -1.7742458543 3.0473967193 1.1935418808 0 2.5833408701 -1.1528687027 -2.3856158348 0 -0.9792836619 2.1761644319 -0.7282395664 0 -1.8178713937 -0.3585514822 2.1846206613 0 -1.7655134727 1.4733571936 1.1874721874 0 -2.6633706409 -0.4755136854 0.9173369208 0 2.0550558206 -0.8697050331 -0.9428063035 0 1.9410881177 2.1876206799 -0.5225342758 0 2.0764736549 1.273185465 -1.7737124156 0 -1.5767114271 -2.203625553 -0.2221978572 0 -2.9894161593 -2.4571433085 -0.8237950643 0 -1.4339177043 -0.7997918311 -1.9510905823 0 0.0490646211 -0.5746455594 -2.3537907561 0 0.3914990083 2.209294728 -1.6512405675 0 -0.839308203 1.1587687821 -2.0324893285 0 0.7577747357 2.0034343687 1.3021216014 0 1.8987623346 0.9750432921 1.2854253265 0 1.9104282824 -1.040714263 0.8394193318 0 -1.2837230054 2.2876406668 0.8632874182 0 -2.533287918 0.0851099845 1.701646308 0 1.9624601181 -0.6108966236 -1.8889179541 0 1.8200047486 2.1767723192 -1.50643627 0 -2.3580946536 -1.7623707101 -0.6109131069 0 -0.859848431 -0.2729707511 -2.5406046164 0 -0.6653014136 2.1153937047 -1.6819059053 0 1.7178613557 1.9237552055 1.1823634505