Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization 9-agua-BF3/ CONF89 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3315,-.9932,-.0643;1.1382,-2.3541,.2578;.1965,-.256,.3028;2.4467,-.5098,.6895;2.3183,-1.2501,-1.8017;.0363,2.159,1.6342;-.3018,-2.3969,2.9376;-1.1859,2.4715,.0392;-.0077,-1.2016,-2.3133;-1.3381,1.4206,1.768;-.9288,-1.1963,-3.57;-.2671,-2.5313,1.4135;1.6249,2.2345,-.7558;1.384,1.0539,-1.7113;2.5824,2.5651,1.6531;2.169,1.1508,1.1546;-2.5152,-.0531,-.1885;-2.0211,-.3885,-1.65;-.3337,2.2528,-1.3125;-1.8279,1.4911,-1.112;-3.1399,-.2945,2.1457;-1.7664,-.9675,1.8503;1.536,-.7836,-1.4912;-.9276,2.2843,1.5676;-.93,-1.3276,-2.6187;-.875,-2.4192,2.1661;1.2071,2.0106,-1.6051;1.8936,2.0888,1.1812;-2.533,.2619,-1.1154;-1.2819,2.3965,-.9753;-2.3236,-.1754,1.6511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124598/Gau-28212.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124598/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF89 #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/ CONF89 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 16 23 24 28 26 24 30 23 25 24 31 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4117 1.4023 1.4304 1.4566 1.8281 1.7467 0.9624 0.9743 1.913 0.9614 1.5614 1.0218 1.7982 0.9797 0.9771 1.8793 0.9603 0.974 0.9726 1.8569 0.9787 0.9612 0.9779 0.9791 1.8536 1.7352 0.9854 1.5869 1.0166 1.4171 1.0661 0.9618 1.7326 0.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 24 24 2 4 29 1 1 1 5 5 9 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 12 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 16 28 31 26 28 31 5 9 14 9 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.6474 108.1977 112.4251 108.3838 107.1249 110.9874 110.0548 109.7361 161.6324 163.3825 163.1769 164.5523 164.2865 111.131 107.0897 104.3033 115.9527 120.5299 96.0599 104.2408 106.7392 103.7255 106.8642 110.3837 118.6706 104.511 115.6965 106.0638 104.0139 102.7656 110.1634 124.1458 108.3624 106.664 106.9695 105.5293 108.3784 104.6023 103.758 108.3704 93.4356 121.2137 111.8579 115.5158 108.1169 105.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 23 23 25 27 29 26 24 23 23 25 27 29 26 8 9 14 18 19 20 22 8 9 14 18 19 20 22 30 25 27 29 30 30 31 30 25 27 29 30 30 31 1 7 10 3 2 1 1 1 7 10 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6339 166.1566 175.5887 175.9436 176.9029 181.9319 176.8405 171.041 176.5948 171.8012 171.7811 186.699 176.64 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 1 1 5 5 14 14 1 1 5 5 9 9 6 6 10 10 31 31 24 24 24 2 2 4 4 31 31 29 29 29 9 9 11 11 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 16 16 17 17 17 17 17 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 16 24 24 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 24 24 31 31 31 26 26 28 28 29 29 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 12 12 12 16 16 16 5 9 14 5 9 14 5 9 14 26 28 8 10 15 16 11 18 11 18 11 18 13 19 13 19 13 19 19 20 19 20 6 8 17 21 22 7 22 6 15 18 20 10 21 22 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -15.6112 102.415 -134.661 -144.5539 -25.7233 91.6527 -60.857 66.7089 167.7997 178.6279 -53.8061 47.2846 60.486 -171.9481 -70.8574 -49.2633 -34.5323 10.578 119.9656 124.0717 -109.7574 178.2644 49.5118 -56.6703 174.5771 72.3487 -56.404 36.3914 -69.244 -87.4578 166.9068 144.985 39.3496 1.7657 112.712 -108.0929 2.8534 -120.2281 -10.4794 14.9056 -107.8432 125.9891 -46.4177 76.3082 78.2811 -145.9365 128.2472 12.9745 -13.9136 113.2381 -128.2487 -65.6256 45.839 173.1918 -75.3436 45.9143 147.9534 -88.8488 -70.1979 31.8412 155.039 -12.2455 -120.5241 96.6218 -11.6568 -7.9735 101.3035 -121.2952 -12.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1128.9151295556 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= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00066 0.00115 0.00284 0.00456 0.00534 0.00620 0.00707 0.00787 0.00921 0.01076 0.01106 0.01478 0.01713 0.01934 0.02224 0.02447 0.02576 0.02696 0.02938 0.03402 0.03456 0.03730 0.03973 0.04216 0.04454 0.04532 0.04709 0.04770 0.05049 0.05445 0.05537 0.05749 0.05790 0.06058 0.06170 0.06533 0.06662 0.06769 0.07172 0.07343 0.07444 0.07673 0.07853 0.08112 0.08599 0.08880 0.08939 0.09459 0.09968 0.10152 0.10846 0.11144 0.11449 0.11593 0.12615 0.12887 0.13803 0.14196 0.16381 0.17030 0.17438 0.18883 0.19988 0.24713 0.33711 0.36766 0.39026 0.40555 0.42801 0.43036 0.45250 0.46420 0.48912 0.49336 0.49565 0.50217 0.50359 0.51367 0.51800 0.52197 0.53486 0.55096 0.55147 0.55246 0.55443 0.58362 -1.41855321e-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 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 2.67397 2.65297 2.70619 2.75975 3.42966 3.30654 1.81845 1.84223 3.61609 1.81723 2.90855 1.94270 3.41740 1.85133 1.84720 3.56748 1.81546 1.84167 1.83971 3.53170 1.84932 1.81835 1.84901 1.84852 3.52498 3.27336 1.86087 2.97711 1.92519 2.71858 1.99971 1.81900 3.27241 1.86841 1.91230 1.88953 1.95822 1.89688 1.87324 1.93289 1.91571 1.93132 2.82061 2.83497 2.98898 2.84614 2.86976 1.94228 1.87194 1.81545 2.04602 2.07691 1.68008 1.81322 1.86186 1.80724 1.87270 1.96670 2.20304 1.84193 2.14761 1.88974 1.81794 1.79836 1.91559 2.14955 1.88170 1.86368 1.86459 1.83294 1.89648 1.82847 1.81519 1.89639 1.63308 2.11333 1.97058 2.02115 1.85913 1.85083 2.96815 3.02597 2.90382 3.02844 3.06757 3.07783 3.16477 3.08531 2.96881 3.07038 3.02197 2.97920 3.25866 3.05639 -0.17779 1.88830 -2.25659 -2.51207 -0.43621 1.61744 -1.08338 1.17564 2.94295 3.09822 -0.92595 0.84136 1.03016 -2.99401 -1.22670 -0.66606 -0.60565 0.21968 2.12252 2.13383 -1.96936 -2.89594 0.90896 -0.68745 3.11745 1.54358 -0.93470 0.62105 -1.22660 -1.52049 2.91505 2.51983 0.67218 0.05667 2.00537 -1.85994 0.08876 -2.27094 -0.36389 0.41989 -1.72952 2.33298 -1.38708 0.94230 1.34081 -2.60041 2.13537 0.12309 -0.16434 2.05592 -2.17439 -1.18422 0.74446 2.79779 -1.55672 1.23448 3.00169 -1.14429 -0.94319 0.82402 2.96123 -0.24405 -2.13953 1.65637 -0.23911 -0.10728 1.80461 -2.07812 -0.16623 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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0.00004 0.00009 -0.00021 -0.00019 -0.00010 -0.00026 -0.00024 -0.00016 -0.00033 -0.00031 -0.00022 0.00351 0.00021 -0.00011 -0.00026 -0.00004 0.00008 0.00085 0.00035 0.00080 0.00029 0.00082 0.00032 0.00006 0.00010 0.00022 0.00026 -0.00013 -0.00009 -0.00002 0.00008 -0.00004 0.00006 0.00056 0.00051 -0.00048 -0.00026 -0.00037 -0.00341 -0.00344 -0.00016 -0.00008 0.00141 0.00133 -0.00115 -0.00108 -0.00123 0.00015 0.00002 -0.00032 -0.00045 0.00008 0.00017 -0.00015 0.00003 0.00012 -0.00020 0.00016 -0.00000 0.00017 0.00001 -0.00035 -0.00032 -0.00021 -0.00018 2.67393 2.65276 2.70617 2.75975 3.42965 3.30681 1.81844 1.84222 3.61612 1.81720 2.90839 1.94274 3.41735 1.85133 1.84718 3.56748 1.81545 1.84165 1.83970 3.53199 1.84930 1.81833 1.84898 1.84851 3.52531 3.27342 1.86084 2.97653 1.92531 2.71839 1.99974 1.81899 3.27238 1.86839 1.91234 1.88946 1.95820 1.89693 1.87326 1.93287 1.91588 1.93124 2.82062 2.83515 2.98906 2.84599 2.86964 1.94220 1.87173 1.81550 2.04620 2.07684 1.68020 1.81321 1.86192 1.80709 1.87255 1.96679 2.20348 1.84192 2.14759 1.88975 1.81792 1.79838 1.91563 2.14954 1.88184 1.86368 1.86444 1.83290 1.89663 1.82847 1.81528 1.89644 1.63307 2.11349 1.97063 2.02092 1.85923 1.85077 2.96820 3.02632 2.90360 3.02801 3.06768 3.07769 3.16491 3.08537 2.96863 3.07025 3.02227 2.97924 3.25861 3.05622 -0.17807 1.88806 -2.25691 -2.51208 -0.43617 1.61753 -1.08358 1.17546 2.94285 3.09795 -0.92620 0.84120 1.02983 -2.99432 -1.22693 -0.66255 -0.60544 0.21957 2.12226 2.13379 -1.96928 -2.89509 0.90931 -0.68666 3.11774 1.54440 -0.93439 0.62111 -1.22650 -1.52027 2.91530 2.51970 0.67209 0.05665 2.00544 -1.85998 0.08882 -2.27038 -0.36338 0.41940 -1.72977 2.33261 -1.39049 0.93885 1.34064 -2.60049 2.13678 0.12442 -0.16549 2.05484 -2.17562 -1.18407 0.74448 2.79747 -1.55717 1.23455 3.00186 -1.14444 -0.94317 0.82414 2.96103 -0.24390 -2.13953 1.65654 -0.23910 -0.10763 1.80429 -2.07832 -0.16640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001425 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.092963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 16 23 24 28 26 24 30 23 25 24 31 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.415 1.4039 1.4321 1.4604 1.8149 1.7497 0.9623 0.9749 1.9136 0.9616 1.5391 1.028 1.8084 0.9797 0.9775 1.8878 0.9607 0.9746 0.9735 1.8689 0.9786 0.9622 0.9785 0.9782 1.8653 1.7322 0.9847 1.5754 1.0188 1.4386 1.0582 0.9626 1.7317 0.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 24 24 2 4 29 1 1 1 5 5 9 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 12 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 16 28 31 26 28 31 5 9 14 9 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.5665 108.262 112.1976 108.6832 107.3285 110.7466 109.7623 110.6564 161.6092 162.4316 171.2562 163.0716 164.4251 111.2844 107.2541 104.0179 117.2282 118.998 96.2615 103.89 106.6769 103.5472 107.298 112.6839 126.225 105.5346 123.0488 108.2743 104.1601 103.0386 109.7551 123.16 107.8137 106.7813 106.833 105.0195 108.6602 104.7638 104.0026 108.6549 93.5687 121.0852 112.906 115.8034 106.5203 106.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 23 23 25 27 29 26 24 23 23 25 27 29 8 9 14 18 19 20 22 8 9 14 18 19 20 30 25 27 29 30 30 31 30 25 27 29 30 30 1 7 10 3 2 1 1 1 7 10 3 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3754 166.3764 173.5171 175.7588 176.3464 181.3279 176.7755 170.1003 175.9198 173.146 170.6955 186.7072 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 1 1 5 5 14 14 1 1 5 5 9 9 6 6 10 10 31 31 24 24 24 2 2 4 4 31 31 29 29 29 9 9 11 11 7 7 7 12 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 16 16 17 17 17 17 17 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 16 24 24 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 24 24 31 31 31 26 26 28 28 29 29 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 12 12 12 16 16 16 5 9 14 5 9 14 5 9 14 26 28 8 10 15 16 11 18 11 18 11 18 13 19 13 19 13 19 19 20 19 20 6 8 17 21 22 7 22 6 15 18 20 10 21 22 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 -10.1863 108.1915 -129.2929 -143.9313 -24.993 92.6727 -62.0728 67.3592 168.6187 177.5148 -53.0531 48.2063 59.0236 -171.5443 -70.2849 -38.1623 -34.7013 12.5865 121.6114 122.2597 -112.8362 -165.9253 52.0795 -39.3881 178.6167 88.4406 -53.5546 35.5833 -70.2792 -87.1176 167.02 144.3755 38.5131 3.2469 114.8991 -106.5668 5.0854 -130.1153 -20.8493 24.0577 -99.0941 133.6697 -79.4736 53.9896 76.8226 -148.9923 122.3476 7.0526 -9.4159 117.7957 -124.5834 -67.8507 42.6544 160.3017 -89.1932 70.7303 171.984 -65.563 -54.041 47.2128 169.6657 -13.9831 -122.586 94.9028 -13.7001 -6.1466 103.3965 -119.0672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0356670393 0 0 0 0 0 0 0 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:1.3315,-.9933,-.0643;1.1382,-2.3541,.2578;.1965,-.256,.3028;2.4467,-.5098,.6896;2.3183,-1.2501,-1.8018;.0363,2.159,1.6342;-.3018,-2.3969,2.9376;-1.1859,2.4715,.0392;-.0077,-1.2016,-2.3133;-1.3381,1.4206,1.7681;-.9288,-1.1963,-3.57;-.267,-2.5313,1.4135;1.6249,2.2345,-.7558;1.384,1.0539,-1.7113;2.5824,2.5651,1.6531;2.169,1.1508,1.1546;-2.5152,-.0531,-.1885;-2.0211,-.3885,-1.65;-.3337,2.2528,-1.3125;-1.8279,1.4911,-1.112;-3.1399,-.2945,2.1457;-1.7664,-.9675,1.8503;1.536,-.7836,-1.4912;-.9276,2.2843,1.5676;-.93,-1.3276,-2.6187;-.875,-2.4192,2.1661;1.2071,2.0106,-1.6051;1.8936,2.0888,1.1812;-2.533,.2619,-1.1154;-1.2819,2.3965,-.9753;-2.3236,-.1754,1.6511; 0.000000 1.411718 0.000000 1.402321 2.300155 0.000000 1.430369 2.302201 2.297317 0.000000 2.014572 2.617831 3.149561 2.602155 0.000000 3.807786 4.845281 2.762363 3.718199 5.351223 0.000000 3.694456 3.042480 3.431223 4.021068 5.535440 4.750694 0.000000 4.284003 5.360590 3.069223 4.744201 5.433189 2.033611 5.734427 0.000000 2.625718 3.041649 2.789231 3.939502 2.382045 5.184421 5.393218 4.518217 0.000000 4.038663 4.760363 2.704219 4.383446 5.765901 1.565986 4.124870 2.028951 5.030217 0.000000 4.176123 4.501696 4.141184 5.478120 3.697790 6.266859 6.647072 5.152228 1.558204 5.959061 0.000000 2.665455 1.828050 2.573934 3.460520 4.320083 4.705280 1.530423 5.268885 3.965362 4.109745 5.201482 0.000000 3.313982 4.724305 3.060031 3.208629 3.703689 2.870787 6.229153 2.930712 4.110676 3.976415 5.119746 5.567558 0.000000 2.627944 3.943605 2.680081 3.055906 2.487914 3.772242 6.030055 3.417358 2.717782 4.432850 3.723905 5.034248 1.537784 0.000000 4.144424 5.313273 3.933793 3.225151 5.153781 2.578377 5.881286 4.100477 6.052139 4.085832 7.331964 5.843801 2.613177 3.877992 0.000000 2.604695 3.761820 2.568206 1.746732 3.811429 2.407237 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4.629990 4.796076 4.681378 0.000000 3.385138 4.759179 3.152893 3.614870 3.442179 3.438237 6.814372 2.925486 3.532551 4.243137 4.520391 5.628558 0.973532 0.978618 3.606875 3.062097 4.511325 4.046513 1.575417 3.115592 6.196209 5.466817 2.827802 3.821217 4.111312 6.190746 0.000000 3.381033 4.609221 3.044647 2.700875 4.501313 1.913553 5.813360 3.289814 5.189924 3.356517 6.570504 5.155922 1.966613 3.129443 0.962230 0.978455 5.169228 5.494985 3.358096 4.438342 5.703511 4.924605 3.960734 2.855243 5.858119 5.550801 2.879943 0.000000 4.278743 4.820507 3.207878 5.432396 5.176928 4.248860 5.382795 2.850414 3.174756 3.346495 3.377051 4.417371 4.646865 4.060368 6.316695 5.385568 0.978195 0.984728 2.989671 1.438609 3.382791 3.284904 4.263494 3.740034 2.708434 4.472598 4.177258 5.377066 0.000000 4.385090 5.498049 3.317183 5.006898 5.185500 2.922379 6.475258 1.028034 4.060167 2.900157 4.658942 5.548912 2.907207 3.060477 4.668913 4.253194 2.856687 2.972680 1.018767 1.058202 4.515168 4.414438 4.284268 2.556944 4.097523 5.736683 2.585249 3.848148 2.491427 0.000000 4.155175 4.369791 2.882053 4.945592 5.901398 3.350823 3.356238 3.288751 4.667115 1.887830 5.490804 3.164882 5.239533 5.158986 5.675867 4.791105 1.865340 3.318012 4.326761 3.272484 0.962576 0.988722 5.020567 2.835128 4.573756 2.718252 5.288899 4.875529 2.819874 3.816113 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:1.1138,-1.2974,.0503;2.4975,-1.0245,-.0643;.3783,-.1558,-.3057;.7881,-2.3549,-.8588;1.1776,-2.455,1.7041;-1.8234,.0329,-1.9155;3.2014,1.1428,-2.2563;-2.4335,1.0382,-.2856;.9477,-.1739,2.4336;-1.1485,1.4391,-1.7747;.9537,.6021,3.7901;2.7417,.5668,-.9023;-2.1535,-1.8111,.2497;-1.1356,-1.6115,1.388;-2.1107,-2.4913,-2.3;-.8007,-2.1082,-1.5489;-.1213,2.5332,.5121;.0453,1.8772,1.9356;-2.3777,.0597,1.0058;-1.7299,1.6159,1.0835;.4173,3.4164,-1.7013;1.1795,2.0926,-1.3905;.7327,-1.6524,1.4147;-2.0102,.9776,-1.7641;.9656,.7189,2.8366;2.7577,1.3813,-1.4372;-2.0785,-1.4792,1.1618;-1.74,-1.8633,-1.6722;-.5653,2.4086,1.3747;-2.5394,1.0289,.7369;.3057,2.5469,-1.3037; 0.4841022 0.4625687 0.4078704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.68229024e-01 -5.20337337e-01 -5.94563960e-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 -0.000848474 0.000538122 0.000842603 0.000093817 -0.001660226 -0.000368872 -0.001471913 0.000785219 0.000639877 0.001450164 0.000381930 0.000523269 0.000159470 0.000207790 -0.000352330 0.000180904 -0.000122472 -0.000188937 0.000505099 -0.000534223 0.000960606 0.000606868 -0.000149522 0.001569379 0.000249052 -0.000051006 0.000154110 0.000352886 -0.000191723 -0.000208972 0.000283269 -0.000446061 -0.001129458 0.000672204 0.000008514 0.000472863 0.000146532 0.000201735 0.000762743 -0.000185393 0.000304469 -0.000101838 0.000609258 0.000570125 0.000729108 0.000168435 -0.000391429 0.000195952 0.000146183 0.000427412 -0.000131432 0.000341256 -0.000509730 -0.000284641 0.000703412 -0.000164130 -0.000713076 -0.000279544 0.000311966 0.000438301 -0.000755811 -0.000126035 0.000582212 0.000301821 -0.000851337 -0.000108279 0.001156356 -0.000871643 -0.001702035 -0.000678966 0.000730362 -0.000062334 -0.001054647 0.000579306 0.000606533 -0.001158324 0.000626419 -0.000832304 -0.000629275 0.000091708 -0.000709260 -0.000376949 0.000164522 -0.000543322 -0.000553120 -0.000385904 0.000077390 -0.000049712 -0.000014958 -0.000848343 -0.000084857 0.000540800 -0.000269512 0.001702035 0.000627969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99494447476 -1012.99494525076 -0.000000776006 -1012.99494524642 0.000000004345 -1012.99494526270 -0.000000016278 -1012.99494526288 -0.000000000181 -1012.99494526290 -0.000000000023 -1012.99494526 6 1.009877411728e+03 -4.653379350497e+03 1.505162942576e+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) PT27794.500S Wed Mar 13 17:55:29 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 0.799797 -0.388448 -0.378322 -0.355860 0.295109 0.346650 0.267025 0.449375 0.343656 0.360085 0.265045 0.320161 0.316541 0.355026 0.308133 0.289343 0.360117 0.425302 0.467323 0.509106 0.301082 0.448061 -0.743474 -0.633974 -0.630890 -0.605240 -0.632367 -0.674043 -0.707394 -0.702399 -0.774527 -0.00000 -24.64578 -24.64263 -24.63951 -19.17242 -19.15859 -19.14690 -19.14032 -19.13609 -19.13521 -19.13463 -19.13332 -19.13020 -6.85643 -1.19981 -1.15595 -1.15457 -1.08095 -1.04741 -1.04006 -1.03122 -1.02832 -1.02514 -1.02141 -1.01363 -1.01081 -0.58266 -0.57860 -0.57322 -0.56698 -0.55992 -0.55595 -0.55027 -0.54948 -0.54443 -0.54424 -0.52645 -0.50378 -0.49737 -0.45283 -0.44489 -0.43815 -0.43090 -0.42282 -0.42101 -0.41456 -0.40912 -0.39926 -0.39689 -0.38897 -0.38597 -0.38133 -0.37063 -0.36479 -0.35326 -0.34527 -0.33597 -0.33402 -0.33355 -0.33064 -0.33011 -0.32630 -0.01878 0.00129 0.00530 0.02242 0.03741 0.06133 0.07012 0.07238 0.08114 0.09586 0.10203 0.10402 0.11270 0.12662 0.13444 0.13788 0.13921 0.14685 0.15213 0.15591 0.16030 0.16230 0.17010 0.17620 0.18131 0.18986 0.19290 0.19945 0.20080 0.20808 0.21262 0.22030 0.22379 0.22728 0.23297 0.23401 0.24050 0.24532 0.25090 0.25638 0.26212 0.26668 0.27133 0.27183 0.28013 0.28447 0.28872 0.29592 0.29637 0.30457 0.30964 0.31223 0.32249 0.32763 0.33585 0.33931 0.34909 0.35285 0.37062 0.37274 0.39198 0.40150 0.41163 0.42359 0.43413 0.43582 0.45238 0.46468 0.47455 0.49327 0.49400 0.50264 0.50999 0.51686 0.52222 0.52818 0.53998 0.55254 0.55737 0.56524 0.57252 0.58301 0.58650 0.59311 0.60335 0.60833 0.61530 0.62492 0.63705 0.64323 0.64503 0.65821 0.65850 0.66933 0.68729 0.78106 0.93619 0.94785 0.95319 0.96299 0.96946 0.97552 0.98032 0.98844 1.00339 1.01544 1.02056 1.03104 1.03799 1.04189 1.04503 1.05361 1.05687 1.06192 1.07273 1.07962 1.08561 1.09595 1.09785 1.10959 1.13029 1.13362 1.14210 1.16283 1.19228 1.22241 1.23197 1.25021 1.25813 1.26483 1.28043 1.29086 1.29301 1.30653 1.31355 1.33367 1.34447 1.35682 1.36510 1.37734 1.38548 1.39209 1.39707 1.40458 1.41816 1.42393 1.42759 1.44141 1.45043 1.46090 1.48315 1.48893 1.50918 1.52244 1.52857 1.53671 1.54009 1.56009 1.56837 1.57969 1.60045 1.60826 1.62061 1.64003 1.64190 1.65754 1.66216 1.68312 1.69273 1.70386 1.70999 1.73406 1.75020 1.76247 1.77740 1.78446 1.80563 1.81520 1.84376 1.86136 1.89538 1.95372 1.97168 2.02071 2.02533 2.03589 2.03978 2.06282 2.14666 2.17099 2.18046 2.19973 2.22156 2.23659 2.26038 2.27348 2.28795 2.30913 2.33248 2.34706 2.38826 2.40470 2.40659 2.44774 2.44934 2.46704 2.48525 2.49447 2.50722 2.55573 2.63262 2.65211 2.68648 2.68793 2.69692 2.71540 2.72890 2.73637 2.77059 2.79111 2.81511 2.83150 2.85715 2.95231 3.04835 3.07128 3.07866 3.10113 3.10934 3.11542 3.12139 3.12436 3.12830 3.13532 3.14652 3.15132 3.15803 3.16205 3.17890 3.20221 3.22923 3.29368 3.29881 3.30264 3.30633 3.30718 3.31273 3.33228 3.33494 3.35484 3.50549 3.51195 3.66604 3.68224 3.68747 3.70567 3.71593 3.74106 3.76383 3.78441 3.80483 3.81781 3.83174 3.84286 3.85193 3.87364 3.87999 3.88749 3.89712 3.90040 3.90473 3.92266 3.92682 3.93160 3.94194 3.94767 3.97032 3.97382 4.09850 4.23298 4.24942 4.36970 4.65334 4.70968 4.97370 4.97630 4.98756 4.98837 5.01103 5.02300 5.03377 5.12468 5.22873 5.31181 5.36742 5.38865 5.39696 5.41566 5.42773 5.45926 5.50351 5.56481 5.63748 5.64547 5.66063 5.66161 5.68247 5.68926 5.73496 5.73864 5.77895 6.34328 6.37991 6.42121 6.42920 6.50630 6.53457 6.58502 6.65435 6.71461 14.57591 49.87847 49.88598 49.89183 49.89579 49.91615 49.93011 49.93792 49.95889 49.98095 66.84247 66.85182 66.87736 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 0.781454 -0.371979 -0.375354 -0.356973 0.296306 0.347392 0.273933 0.453602 0.342248 0.360164 0.276562 0.319814 0.319867 0.355835 0.309125 0.291263 0.350190 0.419983 0.471131 0.504159 0.300206 0.434805 -0.742250 -0.629499 -0.645669 -0.619493 -0.634305 -0.676957 -0.694842 -0.706228 -0.754490 -0.00000 2.86699694e-01 -4.81043912e-01 -5.76562700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7287 -1.2227 -1.4655 2.0429 -89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575 -12.9571 1.2909 11.6661 6.6536 1.7355 -4.7575 21.4759 -4.6606 18.7889 0.1220 -16.6418 -30.1033 33.3232 -13.1319 -33.7037 -33.2783 -1503.3214 -1219.7915 -795.9594 31.3611 -40.4847 40.1467 -95.0920 9.8999 25.9526 -487.3606 -375.5689 -340.3959 25.1719 63.7311 50.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9949453 9.457E-9 1.882E-5 -0.573867,-8.27111,8.8449769,5.2957756,-3.4014481,3.1652986 C01 [X(B1F3H18O9)] 0.5658761 -0.1656103 0.5462435 -0.000009828 0.000001114 -0.000041123 -0.000009142 0.000043024 -0.000009178 0.000036774 -0.000024170 -0.000009890 -0.000025007 -0.000008219 -0.000005287 0.000019715 0.000002372 0.000026754 0.000000402 -0.000009007 0.000001948 -0.000010838 0.000017902 -0.000009922 0.000000658 -0.000001621 0.000002915 -0.000017776 -0.000009839 0.000018097 -0.000017433 0.000009600 -0.000005086 -0.000000981 -0.000011169 0.000021250 0.000029016 -0.000007931 0.000043113 -0.000007586 0.000001433 -0.000013101 0.000013406 0.000027883 -0.000000470 -0.000025349 -0.000003737 -0.000005639 -0.000005942 -0.000000389 -0.000001653 0.000049994 -0.000032913 -0.000015625 -0.000015964 0.000001969 0.000021333 0.000050581 -0.000002019 -0.000010877 -0.000014544 -0.000006554 -0.000002121 0.000016886 0.000000571 -0.000012468 -0.000002669 0.000020785 0.000010642 -0.000041702 -0.000011272 0.000012630 0.000020165 0.000001609 0.000001730 0.000022640 0.000021967 -0.000026947 -0.000003111 -0.000013660 -0.000028775 -0.000024638 -0.000017820 0.000011157 0.000027307 -0.000003030 0.000002406 -0.000008260 0.000029350 -0.000008007 -0.000024984 -0.000008280 0.000013283 -0.000021791 -0.000007948 0.000018911 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:1.3837,-.9517,-.0388;1.2303,-2.3133,.3142;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0075;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization 9-agua-BF3/ CONF89 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3837,-.9517,-.0388;1.2303,-2.3133,.3141;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0074;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; Optimization 9-agua-BF3/ CONF89 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/CONF89/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 10 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 16 23 24 28 26 24 30 23 25 24 31 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.415 1.4039 1.4321 1.4604 1.8149 1.7497 0.9623 0.9749 1.9136 0.9616 1.5391 1.028 1.8084 0.9797 0.9775 1.8878 0.9607 0.9746 0.9735 1.8689 0.9786 0.9622 0.9785 0.9782 1.8653 1.7322 0.9847 1.5754 1.0188 1.4386 1.0582 0.9626 1.7317 0.9887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 24 24 2 4 29 1 1 1 5 5 9 6 6 8 9 9 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 12 16 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 12 16 28 31 26 28 31 5 9 14 9 14 14 8 10 10 11 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.5665 108.262 112.1976 108.6832 107.3285 110.7466 109.7623 110.6564 161.6092 162.4316 171.2562 163.0716 164.4251 111.2844 107.2541 104.0179 117.2282 118.998 96.2615 103.89 106.6769 103.5472 107.298 112.6839 126.225 105.5346 123.0488 108.2743 104.1601 103.0386 109.7551 123.16 107.8137 106.7813 106.833 105.0195 108.6602 104.7638 104.0026 108.6549 93.5687 121.0852 112.906 115.8034 106.5203 106.0447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 23 23 25 27 29 26 24 23 23 25 27 29 26 8 9 14 18 19 20 22 8 9 14 18 19 20 22 30 25 27 29 30 30 31 30 25 27 29 30 30 31 1 7 10 3 2 1 1 1 7 10 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.0626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3754 166.3764 173.5171 175.7588 176.3464 181.3279 176.7755 170.1003 175.9198 173.146 170.6955 186.7072 175.1184 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 28 28 24 24 1 1 5 5 14 14 1 1 5 5 9 9 6 6 10 10 31 31 24 24 24 2 2 4 4 31 31 29 29 29 9 9 11 11 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 12 12 16 16 17 17 17 17 17 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 12 16 24 24 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 24 24 31 31 31 26 26 28 28 29 29 31 31 31 29 29 29 29 31 31 31 31 31 31 30 30 30 30 30 30 30 30 12 12 12 16 16 16 5 9 14 5 9 14 5 9 14 26 28 8 10 15 16 11 18 11 18 11 18 13 19 13 19 13 19 19 20 19 20 6 8 17 21 22 7 22 6 15 18 20 10 21 22 17 20 17 20 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -10.1863 108.1915 -129.2929 -143.9313 -24.993 92.6727 -62.0728 67.3592 168.6187 177.5148 -53.0531 48.2063 59.0236 -171.5443 -70.2849 -38.1623 -34.7013 12.5865 121.6114 122.2597 -112.8362 -165.9253 52.0795 -39.3881 178.6167 88.4406 -53.5546 35.5833 -70.2792 -87.1176 167.02 144.3755 38.5131 3.2469 114.8991 -106.5668 5.0854 -130.1153 -20.8493 24.0577 -99.0941 133.6697 -79.4736 53.9896 76.8226 -148.9923 122.3476 7.0526 -9.4159 117.7957 -124.5834 -67.8507 42.6544 160.3017 -89.1932 70.7303 171.984 -65.563 -54.041 47.2128 169.6657 -13.9831 -122.586 94.9028 -13.7001 -6.1466 103.3965 -119.0672 -9.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00023 0.00026 0.00040 0.00042 0.00057 0.00099 0.00221 0.00267 0.00323 0.00368 0.00447 0.00523 0.00538 0.00568 0.00666 0.00697 0.00791 0.00807 0.00878 0.00923 0.01010 0.01081 0.01094 0.01130 0.01206 0.01285 0.01327 0.01371 0.01411 0.01597 0.01679 0.01788 0.01810 0.01971 0.02021 0.02089 0.02256 0.02310 0.02332 0.02500 0.02562 0.02951 0.03042 0.03320 0.03396 0.03574 0.03822 0.04117 0.04510 0.05012 0.05455 0.05836 0.06036 0.06194 0.06491 0.06575 0.06858 0.07279 0.07988 0.08638 0.09139 0.11954 0.13950 0.17091 0.23249 0.26068 0.27085 0.27873 0.33607 0.34756 0.38537 0.41725 0.44095 0.44619 0.45534 0.46132 0.46548 0.47464 0.48152 0.48641 0.48929 0.53729 0.53827 0.54027 0.54174 0.54473 Angle between quadratic step and forces= 82.57 degrees. 1 2 3 0.00198781 0.00001607 0.00000000 0.00003119 0.00000549 0.00000549 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 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 2.67397 2.65297 2.70619 2.75975 3.42966 3.30654 1.81845 1.84223 3.61609 1.81723 2.90855 1.94270 3.41740 1.85133 1.84720 3.56748 1.81546 1.84167 1.83971 3.53170 1.84932 1.81835 1.84901 1.84852 3.52498 3.27336 1.86087 2.97711 1.92519 2.71858 1.99971 1.81900 3.27241 1.86841 1.91230 1.88953 1.95822 1.89688 1.87324 1.93289 1.91571 1.93132 2.82061 2.83497 2.98898 2.84614 2.86976 1.94228 1.87194 1.81545 2.04602 2.07691 1.68008 1.81322 1.86186 1.80724 1.87270 1.96670 2.20304 1.84193 2.14761 1.88974 1.81794 1.79836 1.91559 2.14955 1.88170 1.86368 1.86459 1.83294 1.89648 1.82847 1.81519 1.89639 1.63308 2.11333 1.97058 2.02115 1.85913 1.85083 2.96815 3.02597 2.90382 3.02844 3.06757 3.07783 3.16477 3.08531 2.96881 3.07038 3.02197 2.97920 3.25866 3.05639 -0.17779 1.88830 -2.25659 -2.51207 -0.43621 1.61744 -1.08338 1.17564 2.94295 3.09822 -0.92595 0.84136 1.03016 -2.99401 -1.22670 -0.66606 -0.60565 0.21968 2.12252 2.13383 -1.96936 -2.89594 0.90896 -0.68745 3.11745 1.54358 -0.93470 0.62105 -1.22660 -1.52049 2.91505 2.51983 0.67218 0.05667 2.00537 -1.85994 0.08876 -2.27094 -0.36389 0.41989 -1.72952 2.33298 -1.38708 0.94230 1.34081 -2.60041 2.13537 0.12309 -0.16434 2.05592 -2.17439 -1.18422 0.74446 2.79779 -1.55672 1.23448 3.00169 -1.14429 -0.94319 0.82402 2.96123 -0.24405 -2.13953 1.65637 -0.23911 -0.10728 1.80461 -2.07812 -0.16623 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00053 0.00028 0.00069 0.00044 -0.00285 -0.00276 -0.00244 -0.00235 2.67394 2.65277 2.70631 2.75948 3.42826 3.30583 1.81847 1.84223 3.61573 1.81719 2.90890 1.94261 3.41715 1.85126 1.84720 3.56683 1.81537 1.84169 1.83969 3.53326 1.84923 1.81830 1.84901 1.84851 3.52534 3.27343 1.86074 2.97622 1.92539 2.71839 1.99974 1.81896 3.27259 1.86837 1.91227 1.88927 1.95837 1.89686 1.87343 1.93286 1.91651 1.93154 2.82035 2.83606 2.99064 2.84594 2.86944 1.94193 1.87176 1.81505 2.04768 2.07607 1.68008 1.81301 1.86188 1.80698 1.87307 1.96772 2.20761 1.84217 2.14623 1.89062 1.81799 1.79833 1.91579 2.14831 1.88170 1.86387 1.86430 1.83272 1.89650 1.82853 1.81531 1.89641 1.63301 2.11413 1.97026 2.02054 1.85917 1.85088 2.96808 3.02609 2.90327 3.02648 3.06781 3.07767 3.16511 3.08537 2.96773 3.07044 3.02260 2.97940 3.25864 3.05652 -0.18255 1.88333 -2.26168 -2.51174 -0.43607 1.61779 -1.08511 1.17567 2.94277 3.09629 -0.92611 0.84099 1.02816 -2.99424 -1.22714 -0.63244 -0.60397 0.22443 2.12690 2.13029 -1.97370 -2.88867 0.90790 -0.67930 3.11728 1.55142 -0.93519 0.62172 -1.22585 -1.51840 2.91721 2.52021 0.67264 0.05508 2.00385 -1.86140 0.08736 -2.26338 -0.35667 0.41420 -1.73475 2.32723 -1.41649 0.91193 1.33969 -2.60298 2.15052 0.13844 -0.17841 2.04249 -2.18809 -1.18147 0.74633 2.79263 -1.56275 1.23330 3.00054 -1.14614 -0.94453 0.82271 2.95922 -0.24352 -2.13925 1.65705 -0.23867 -0.11013 1.80185 -2.08056 -0.16858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.008315 0.001999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.749885e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1125.3793604125 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) -0.0353094822 0.000000 1.415005 0.000000 1.403890 2.302980 0.000000 1.432053 2.307160 2.304282 0.000000 2.019652 2.629786 3.156644 2.594184 0.000000 3.776457 4.818226 2.734008 3.693053 5.319542 0.000000 3.953903 3.161854 3.668943 4.473375 5.720543 5.157249 0.000000 4.260487 5.349654 3.054951 4.713944 5.403906 2.009902 5.970526 0.000000 2.640036 3.060220 2.797895 3.952444 2.405979 5.161066 5.367269 4.505084 0.000000 3.992166 4.721022 2.651977 4.357086 5.716381 1.566140 4.386550 2.007310 4.970441 0.000000 4.197609 4.459365 4.204934 5.512125 3.707822 6.371110 6.473282 5.317429 1.562827 6.007248 0.000000 2.651931 1.814898 2.542381 3.514903 4.286096 4.706625 1.541595 5.233137 3.859380 4.081192 5.021614 0.000000 3.313440 4.727484 3.075441 3.190264 3.691388 2.863086 6.609127 2.912646 4.131243 3.958741 5.292720 5.562759 0.000000 2.635856 3.956407 2.698061 3.049778 2.482419 3.753703 6.298946 3.392168 2.738673 4.394192 3.877618 5.002372 1.539997 0.000000 4.164926 5.327751 3.953049 3.240205 5.181373 2.569406 6.436407 4.076739 6.093495 4.080422 7.486596 5.903496 2.639204 3.914798 0.000000 2.623024 3.775778 2.597563 1.749748 3.823070 2.400966 5.204484 3.763279 4.760110 3.571470 6.239311 4.485804 2.270088 2.997326 1.557857 0.000000 4.051216 4.455037 2.854719 5.157522 5.290600 3.878465 4.542830 2.866673 3.487549 2.735284 3.953485 3.750192 4.803288 4.356029 6.091918 5.123689 0.000000 3.843701 4.293329 3.044270 5.125511 4.483733 4.660989 5.298317 3.432502 2.295459 3.922160 2.426985 4.128108 4.613040 3.723659 6.455392 5.361044 1.576211 0.000000 3.865927 5.107669 3.059789 4.396556 4.410407 2.973625 6.552961 1.621275 3.626462 3.338419 4.375469 5.486938 2.030207 2.117037 4.184188 3.703170 3.384323 3.168382 0.000000 4.200185 5.114700 3.084414 5.087262 5.040962 3.392463 5.974622 1.644111 3.492221 2.922067 3.944043 5.003948 3.552255 3.295779 5.334966 4.654222 1.937995 1.986405 1.687409 0.000000 5.076775 5.169973 3.835392 5.844289 6.829977 4.063867 3.637141 3.973277 5.501693 2.523275 6.193837 3.763247 6.143434 6.102072 6.453707 5.659353 2.443191 3.966679 5.138885 3.950628 0.000000 3.684056 3.634796 2.621828 4.496222 5.500624 3.679094 2.395781 3.922553 4.451264 2.448359 5.395448 2.237609 5.388647 5.176860 5.715301 4.646827 2.346473 3.520726 4.746448 3.848715 1.558913 0.000000 1.460396 2.386719 2.307593 2.380169 0.962281 4.523722 5.232967 4.489453 1.808409 4.823719 3.282423 3.785395 3.116463 1.868893 4.752592 3.367767 4.366121 3.633403 3.573888 4.105549 5.958320 4.700348 0.000000 4.269349 5.216975 3.019372 4.444790 5.828688 0.974866 5.237393 1.539138 5.262662 0.977496 6.306763 4.846866 3.442788 4.171849 3.511528 3.321380 3.342013 4.326903 2.941166 2.931692 3.441532 3.399539 4.954287 0.000000 3.442505 3.715040 3.314260 4.809937 3.376590 5.552683 5.578178 4.626483 0.979684 5.123712 0.960699 4.142085 4.777205 3.456095 6.793639 5.508637 3.142678 1.732187 3.868333 3.338262 5.307539 4.449828 2.774713 5.485350 0.000000 3.477120 2.782088 3.050291 4.262949 5.203950 4.799338 0.961634 5.328453 4.547194 3.921199 5.584411 0.974569 6.095593 5.665320 6.280324 4.985098 3.662624 4.356411 5.838411 5.152412 3.112735 1.731684 4.629990 4.796076 4.681378 0.000000 3.385138 4.759179 3.152893 3.614870 3.442179 3.438237 6.814372 2.925486 3.532551 4.243137 4.520391 5.628558 0.973532 0.978618 3.606875 3.062097 4.511325 4.046513 1.575417 3.115592 6.196209 5.466817 2.827802 3.821217 4.111312 6.190746 0.000000 3.381033 4.609221 3.044647 2.700875 4.501313 1.913553 5.813360 3.289814 5.189924 3.356517 6.570504 5.155922 1.966613 3.129443 0.962230 0.978455 5.169228 5.494985 3.358096 4.438342 5.703511 4.924605 3.960734 2.855243 5.858119 5.550801 2.879943 0.000000 4.278743 4.820507 3.207878 5.432396 5.176928 4.248860 5.382795 2.850414 3.174756 3.346495 3.377051 4.417371 4.646865 4.060368 6.316695 5.385568 0.978195 0.984728 2.989671 1.438609 3.382791 3.284904 4.263494 3.740034 2.708434 4.472598 4.177258 5.377066 0.000000 4.385090 5.498049 3.317183 5.006898 5.185500 2.922379 6.475258 1.028034 4.060167 2.900157 4.658942 5.548912 2.907207 3.060477 4.668913 4.253194 2.856687 2.972680 1.018767 1.058202 4.515168 4.414438 4.284268 2.556944 4.097523 5.736683 2.585249 3.848148 2.491427 0.000000 4.155175 4.369791 2.882053 4.945592 5.901398 3.350823 3.356238 3.288751 4.667115 1.887830 5.490804 3.164882 5.239533 5.158986 5.675867 4.791105 1.865340 3.318012 4.326761 3.272484 0.962576 0.988722 5.020567 2.835128 4.573756 2.718252 5.288899 4.875529 2.819874 3.816113 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:1.1138,-1.2974,.0503;2.4975,-1.0245,-.0643;.3783,-.1558,-.3057;.7881,-2.3549,-.8588;1.1776,-2.455,1.7041;-1.8234,.0329,-1.9155;3.2014,1.1428,-2.2563;-2.4335,1.0382,-.2856;.9477,-.1739,2.4336;-1.1485,1.4391,-1.7747;.9537,.6021,3.7901;2.7417,.5668,-.9023;-2.1535,-1.8111,.2497;-1.1356,-1.6115,1.388;-2.1107,-2.4913,-2.3;-.8007,-2.1082,-1.5489;-.1213,2.5332,.5121;.0453,1.8772,1.9356;-2.3777,.0597,1.0058;-1.7299,1.6159,1.0835;.4173,3.4164,-1.7013;1.1795,2.0926,-1.3905;.7327,-1.6524,1.4147;-2.0102,.9776,-1.7641;.9656,.7189,2.8366;2.7577,1.3813,-1.4372;-2.0785,-1.4792,1.1618;-1.74,-1.8633,-1.6722;-.5653,2.4086,1.3747;-2.5394,1.0289,.7369;.3057,2.5469,-1.3037; 0.4841022 0.4625687 0.4078704 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= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494526289 -1012.99494526 1 1.009877408355e+03 -4.653379358404e+03 1.505162953856e+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= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.78% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.39D+01 1.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.66D+00 1.60D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-02 1.15D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.04D-04 8.79D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D-07 3.42D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.08D-10 8.36D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-13 4.10D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.098 1.413 94.240 1.526 -0.448 92.897 108.294 -0.101 112.187 1.459 -0.423 110.901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9646.200S Wed Mar 13 18:15:43 2024 -24.64578 -24.64263 -24.63951 -19.17242 -19.15859 -19.14690 -19.14032 -19.13609 -19.13521 -19.13463 -19.13332 -19.13020 -6.85643 -1.19981 -1.15595 -1.15457 -1.08095 -1.04741 -1.04006 -1.03122 -1.02832 -1.02514 -1.02141 -1.01363 -1.01081 -0.58266 -0.57860 -0.57322 -0.56698 -0.55992 -0.55595 -0.55027 -0.54948 -0.54443 -0.54424 -0.52645 -0.50378 -0.49737 -0.45283 -0.44489 -0.43815 -0.43090 -0.42282 -0.42101 -0.41456 -0.40912 -0.39926 -0.39689 -0.38897 -0.38597 -0.38133 -0.37063 -0.36479 -0.35326 -0.34527 -0.33597 -0.33402 -0.33355 -0.33064 -0.33011 -0.32630 -0.01878 0.00129 0.00530 0.02242 0.03741 0.06133 0.07012 0.07238 0.08114 0.09586 0.10203 0.10402 0.11270 0.12662 0.13444 0.13788 0.13921 0.14685 0.15213 0.15591 0.16030 0.16230 0.17010 0.17620 0.18131 0.18986 0.19290 0.19945 0.20080 0.20808 0.21262 0.22030 0.22379 0.22728 0.23297 0.23401 0.24050 0.24532 0.25090 0.25638 0.26212 0.26668 0.27133 0.27183 0.28013 0.28447 0.28872 0.29592 0.29637 0.30457 0.30964 0.31223 0.32249 0.32763 0.33585 0.33931 0.34909 0.35285 0.37062 0.37274 0.39198 0.40150 0.41164 0.42359 0.43413 0.43582 0.45239 0.46468 0.47455 0.49327 0.49400 0.50264 0.50999 0.51686 0.52222 0.52818 0.53998 0.55254 0.55737 0.56524 0.57252 0.58301 0.58650 0.59311 0.60335 0.60833 0.61530 0.62492 0.63705 0.64323 0.64503 0.65821 0.65850 0.66933 0.68729 0.78106 0.93619 0.94785 0.95319 0.96299 0.96946 0.97552 0.98032 0.98844 1.00339 1.01544 1.02056 1.03104 1.03799 1.04189 1.04503 1.05361 1.05687 1.06192 1.07273 1.07962 1.08561 1.09595 1.09785 1.10959 1.13029 1.13362 1.14210 1.16283 1.19228 1.22241 1.23197 1.25021 1.25813 1.26483 1.28043 1.29086 1.29301 1.30653 1.31355 1.33367 1.34447 1.35682 1.36510 1.37734 1.38548 1.39209 1.39707 1.40458 1.41816 1.42393 1.42759 1.44141 1.45043 1.46090 1.48315 1.48893 1.50918 1.52244 1.52857 1.53671 1.54009 1.56009 1.56837 1.57969 1.60045 1.60826 1.62061 1.64003 1.64190 1.65754 1.66216 1.68312 1.69273 1.70386 1.70999 1.73406 1.75020 1.76247 1.77740 1.78446 1.80563 1.81520 1.84376 1.86136 1.89538 1.95372 1.97168 2.02071 2.02533 2.03589 2.03978 2.06282 2.14666 2.17099 2.18046 2.19973 2.22156 2.23659 2.26038 2.27348 2.28795 2.30913 2.33248 2.34706 2.38826 2.40470 2.40659 2.44774 2.44934 2.46704 2.48525 2.49447 2.50722 2.55573 2.63262 2.65211 2.68648 2.68793 2.69692 2.71540 2.72890 2.73637 2.77059 2.79111 2.81511 2.83150 2.85715 2.95231 3.04835 3.07128 3.07866 3.10113 3.10934 3.11542 3.12139 3.12436 3.12830 3.13532 3.14652 3.15132 3.15803 3.16205 3.17890 3.20221 3.22923 3.29368 3.29881 3.30264 3.30633 3.30718 3.31273 3.33228 3.33494 3.35484 3.50549 3.51195 3.66604 3.68224 3.68747 3.70567 3.71593 3.74106 3.76383 3.78441 3.80483 3.81781 3.83174 3.84286 3.85193 3.87364 3.87999 3.88749 3.89712 3.90040 3.90473 3.92266 3.92682 3.93160 3.94194 3.94767 3.97032 3.97382 4.09850 4.23298 4.24942 4.36970 4.65334 4.70968 4.97370 4.97630 4.98756 4.98837 5.01103 5.02300 5.03377 5.12468 5.22873 5.31181 5.36742 5.38865 5.39696 5.41566 5.42773 5.45926 5.50351 5.56481 5.63748 5.64547 5.66063 5.66161 5.68247 5.68926 5.73496 5.73864 5.77895 6.34328 6.37991 6.42121 6.42920 6.50630 6.53457 6.58502 6.65435 6.71461 14.57591 49.87847 49.88598 49.89183 49.89579 49.91615 49.93011 49.93792 49.95889 49.98095 66.84247 66.85182 66.87736 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 0.781454 -0.371979 -0.375354 -0.356973 0.296306 0.347392 0.273933 0.453601 0.342248 0.360164 0.276562 0.319814 0.319867 0.355835 0.309125 0.291263 0.350190 0.419983 0.471131 0.504159 0.300206 0.434805 -0.742250 -0.629499 -0.645669 -0.619493 -0.634305 -0.676956 -0.694842 -0.706227 -0.754490 -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 0.781454 -0.371979 -0.375354 -0.356973 -0.445944 0.078056 -0.026860 -0.025746 0.041397 -0.076569 0.075332 0.722664 -0.019479 -0.00000 2.86699619e-01 -4.81043593e-01 -5.76562065e-01 9.20976245e+01 1.41320704e+00 9.42399979e+01 1.52574396e+00 -4.48485846e-01 9.28974293e+01 -6.5749 -0.4720 -0.0006 -0.0006 0.0004 5.8648 30.3642 48.9785 56.2079 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 30.3473 48.9738 56.2068 66.5337 72.8162 76.7881 87.1892 97.0987 104.8232 114.6965 130.6687 150.2767 158.1062 161.6874 169.7771 179.4846 187.2298 193.8034 200.4545 206.1530 225.5930 255.8798 290.2257 309.6283 321.1800 335.0393 339.7769 362.3000 366.2038 378.6938 404.9831 407.1500 425.3613 465.1132 471.2658 494.5591 516.4469 521.1680 557.5195 609.7776 649.0230 662.7886 689.2129 698.4034 728.2571 734.7903 743.3859 758.3465 797.1723 839.0506 874.5870 903.7956 935.9163 957.0931 1010.6721 1028.6483 1053.8991 1085.1105 1174.4307 1427.3486 1634.2209 1644.8891 1656.0869 1665.0847 1675.9786 1699.0194 1716.7090 1816.5009 1869.4035 2188.9843 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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:1.3837,-.9517,-.0388;1.2303,-2.3133,.3142;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0075;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3837,-.9517,-.0388;1.2303,-2.3133,.3141;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0074;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; 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/ CONF89 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 1125.3793604125 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) -0.0353094822 0.000000 1.415005 0.000000 1.403890 2.302980 0.000000 1.432053 2.307160 2.304282 0.000000 2.019652 2.629786 3.156644 2.594184 0.000000 3.776457 4.818226 2.734008 3.693053 5.319542 0.000000 3.953903 3.161854 3.668943 4.473375 5.720543 5.157249 0.000000 4.260487 5.349654 3.054951 4.713944 5.403906 2.009902 5.970526 0.000000 2.640036 3.060220 2.797895 3.952444 2.405979 5.161066 5.367269 4.505084 0.000000 3.992166 4.721022 2.651977 4.357086 5.716381 1.566140 4.386550 2.007310 4.970441 0.000000 4.197609 4.459365 4.204934 5.512125 3.707822 6.371110 6.473282 5.317429 1.562827 6.007248 0.000000 2.651931 1.814898 2.542381 3.514903 4.286096 4.706625 1.541595 5.233137 3.859380 4.081192 5.021614 0.000000 3.313440 4.727484 3.075441 3.190264 3.691388 2.863086 6.609127 2.912646 4.131243 3.958741 5.292720 5.562759 0.000000 2.635856 3.956407 2.698061 3.049778 2.482419 3.753703 6.298946 3.392168 2.738673 4.394192 3.877618 5.002372 1.539997 0.000000 4.164926 5.327751 3.953049 3.240205 5.181373 2.569406 6.436407 4.076739 6.093495 4.080422 7.486596 5.903496 2.639204 3.914798 0.000000 2.623024 3.775778 2.597563 1.749748 3.823070 2.400966 5.204484 3.763279 4.760110 3.571470 6.239311 4.485804 2.270088 2.997326 1.557857 0.000000 4.051216 4.455037 2.854719 5.157522 5.290600 3.878465 4.542830 2.866673 3.487549 2.735284 3.953485 3.750192 4.803288 4.356029 6.091918 5.123689 0.000000 3.843701 4.293329 3.044270 5.125511 4.483733 4.660989 5.298317 3.432502 2.295459 3.922160 2.426985 4.128108 4.613040 3.723659 6.455392 5.361044 1.576211 0.000000 3.865927 5.107669 3.059789 4.396556 4.410407 2.973625 6.552961 1.621275 3.626462 3.338419 4.375469 5.486938 2.030207 2.117037 4.184188 3.703170 3.384323 3.168382 0.000000 4.200185 5.114700 3.084414 5.087262 5.040962 3.392463 5.974622 1.644111 3.492221 2.922067 3.944043 5.003948 3.552255 3.295779 5.334966 4.654222 1.937995 1.986405 1.687409 0.000000 5.076775 5.169973 3.835392 5.844289 6.829977 4.063867 3.637141 3.973277 5.501693 2.523275 6.193837 3.763247 6.143434 6.102072 6.453707 5.659353 2.443191 3.966679 5.138885 3.950628 0.000000 3.684056 3.634796 2.621828 4.496222 5.500624 3.679094 2.395781 3.922553 4.451264 2.448359 5.395448 2.237609 5.388647 5.176860 5.715301 4.646827 2.346473 3.520726 4.746448 3.848715 1.558913 0.000000 1.460396 2.386719 2.307593 2.380169 0.962281 4.523722 5.232967 4.489453 1.808409 4.823719 3.282423 3.785395 3.116463 1.868893 4.752592 3.367767 4.366121 3.633403 3.573888 4.105549 5.958320 4.700348 0.000000 4.269349 5.216975 3.019372 4.444790 5.828688 0.974866 5.237393 1.539138 5.262662 0.977496 6.306763 4.846866 3.442788 4.171849 3.511528 3.321380 3.342013 4.326903 2.941166 2.931692 3.441532 3.399539 4.954287 0.000000 3.442505 3.715040 3.314260 4.809937 3.376590 5.552683 5.578178 4.626483 0.979684 5.123712 0.960699 4.142085 4.777205 3.456095 6.793639 5.508637 3.142678 1.732187 3.868333 3.338262 5.307539 4.449828 2.774713 5.485350 0.000000 3.477120 2.782088 3.050291 4.262949 5.203950 4.799338 0.961634 5.328453 4.547194 3.921199 5.584411 0.974569 6.095593 5.665320 6.280324 4.985098 3.662624 4.356411 5.838411 5.152412 3.112735 1.731684 4.629990 4.796076 4.681378 0.000000 3.385138 4.759179 3.152893 3.614870 3.442179 3.438237 6.814372 2.925486 3.532551 4.243137 4.520391 5.628558 0.973532 0.978618 3.606875 3.062097 4.511325 4.046513 1.575417 3.115592 6.196209 5.466817 2.827802 3.821217 4.111312 6.190746 0.000000 3.381033 4.609221 3.044647 2.700875 4.501313 1.913553 5.813360 3.289814 5.189924 3.356517 6.570504 5.155922 1.966613 3.129443 0.962230 0.978455 5.169228 5.494985 3.358096 4.438342 5.703511 4.924605 3.960734 2.855243 5.858119 5.550801 2.879943 0.000000 4.278743 4.820507 3.207878 5.432396 5.176928 4.248860 5.382795 2.850414 3.174756 3.346495 3.377051 4.417371 4.646865 4.060368 6.316695 5.385568 0.978195 0.984728 2.989671 1.438609 3.382791 3.284904 4.263494 3.740034 2.708434 4.472598 4.177258 5.377066 0.000000 4.385090 5.498049 3.317183 5.006898 5.185500 2.922379 6.475258 1.028034 4.060167 2.900157 4.658942 5.548912 2.907207 3.060477 4.668913 4.253194 2.856687 2.972680 1.018767 1.058202 4.515168 4.414438 4.284268 2.556944 4.097523 5.736683 2.585249 3.848148 2.491427 0.000000 4.155175 4.369791 2.882053 4.945592 5.901398 3.350823 3.356238 3.288751 4.667115 1.887830 5.490804 3.164882 5.239533 5.158986 5.675867 4.791105 1.865340 3.318012 4.326761 3.272484 0.962576 0.988722 5.020567 2.835128 4.573756 2.718252 5.288899 4.875529 2.819874 3.816113 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:1.1138,-1.2974,.0503;2.4975,-1.0245,-.0643;.3783,-.1558,-.3057;.7881,-2.3549,-.8588;1.1776,-2.455,1.7041;-1.8234,.0329,-1.9155;3.2014,1.1428,-2.2563;-2.4335,1.0382,-.2856;.9477,-.1739,2.4336;-1.1485,1.4391,-1.7747;.9537,.6021,3.7901;2.7417,.5668,-.9023;-2.1535,-1.8111,.2497;-1.1356,-1.6115,1.388;-2.1107,-2.4913,-2.3;-.8007,-2.1082,-1.5489;-.1213,2.5332,.5121;.0453,1.8772,1.9356;-2.3777,.0597,1.0058;-1.7299,1.6159,1.0835;.4173,3.4164,-1.7013;1.1795,2.0926,-1.3905;.7327,-1.6524,1.4147;-2.0102,.9776,-1.7641;.9656,.7189,2.8366;2.7577,1.3813,-1.4372;-2.0785,-1.4792,1.1618;-1.74,-1.8633,-1.6722;-.5653,2.4086,1.3747;-2.5394,1.0289,.7369;.3057,2.5469,-1.3037; 0.4841022 0.4625687 0.4078704 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= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494526294 -1012.99494526 1 1.009877413463e+03 -4.653379356371e+03 1.505162946715e+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. PT103.100S Wed Mar 13 18:15:57 2024 -24.64578 -24.64263 -24.63951 -19.17242 -19.15859 -19.14690 -19.14032 -19.13609 -19.13521 -19.13463 -19.13332 -19.13020 -6.85643 -1.19981 -1.15595 -1.15457 -1.08095 -1.04741 -1.04006 -1.03122 -1.02832 -1.02514 -1.02141 -1.01363 -1.01081 -0.58266 -0.57860 -0.57322 -0.56698 -0.55992 -0.55595 -0.55027 -0.54948 -0.54443 -0.54424 -0.52645 -0.50378 -0.49737 -0.45283 -0.44489 -0.43815 -0.43090 -0.42282 -0.42101 -0.41456 -0.40912 -0.39926 -0.39689 -0.38897 -0.38597 -0.38133 -0.37063 -0.36479 -0.35326 -0.34527 -0.33597 -0.33402 -0.33355 -0.33064 -0.33011 -0.32630 -0.01878 0.00129 0.00530 0.02242 0.03741 0.06133 0.07012 0.07238 0.08114 0.09586 0.10203 0.10402 0.11270 0.12662 0.13444 0.13788 0.13921 0.14685 0.15213 0.15591 0.16030 0.16230 0.17010 0.17620 0.18131 0.18986 0.19290 0.19945 0.20080 0.20808 0.21262 0.22030 0.22379 0.22728 0.23297 0.23401 0.24050 0.24532 0.25090 0.25638 0.26212 0.26668 0.27133 0.27183 0.28013 0.28447 0.28872 0.29592 0.29637 0.30457 0.30964 0.31223 0.32249 0.32763 0.33585 0.33931 0.34909 0.35285 0.37062 0.37274 0.39198 0.40150 0.41164 0.42359 0.43413 0.43582 0.45238 0.46468 0.47455 0.49327 0.49400 0.50264 0.50999 0.51686 0.52222 0.52818 0.53998 0.55254 0.55737 0.56524 0.57252 0.58301 0.58650 0.59311 0.60335 0.60833 0.61530 0.62492 0.63705 0.64323 0.64503 0.65821 0.65850 0.66933 0.68729 0.78106 0.93619 0.94785 0.95319 0.96299 0.96946 0.97552 0.98032 0.98844 1.00339 1.01544 1.02056 1.03104 1.03799 1.04189 1.04503 1.05361 1.05687 1.06192 1.07273 1.07962 1.08561 1.09595 1.09785 1.10959 1.13029 1.13362 1.14210 1.16283 1.19228 1.22241 1.23197 1.25021 1.25813 1.26483 1.28043 1.29086 1.29301 1.30653 1.31355 1.33367 1.34447 1.35682 1.36510 1.37734 1.38548 1.39209 1.39707 1.40458 1.41816 1.42393 1.42759 1.44141 1.45043 1.46090 1.48315 1.48893 1.50918 1.52244 1.52857 1.53671 1.54009 1.56009 1.56837 1.57969 1.60045 1.60826 1.62061 1.64003 1.64190 1.65754 1.66216 1.68312 1.69273 1.70386 1.70999 1.73406 1.75020 1.76247 1.77740 1.78446 1.80563 1.81520 1.84376 1.86136 1.89538 1.95372 1.97168 2.02071 2.02533 2.03589 2.03978 2.06282 2.14666 2.17099 2.18046 2.19973 2.22156 2.23659 2.26038 2.27348 2.28795 2.30913 2.33248 2.34706 2.38826 2.40470 2.40659 2.44774 2.44934 2.46704 2.48525 2.49447 2.50722 2.55573 2.63262 2.65211 2.68648 2.68793 2.69692 2.71540 2.72890 2.73637 2.77059 2.79111 2.81511 2.83150 2.85715 2.95231 3.04835 3.07128 3.07866 3.10113 3.10934 3.11542 3.12139 3.12436 3.12830 3.13532 3.14652 3.15132 3.15803 3.16205 3.17890 3.20221 3.22923 3.29368 3.29881 3.30264 3.30633 3.30718 3.31273 3.33228 3.33494 3.35484 3.50549 3.51195 3.66604 3.68224 3.68747 3.70567 3.71593 3.74106 3.76383 3.78441 3.80483 3.81781 3.83174 3.84286 3.85193 3.87364 3.87999 3.88749 3.89712 3.90040 3.90473 3.92266 3.92682 3.93160 3.94194 3.94767 3.97032 3.97382 4.09850 4.23298 4.24942 4.36970 4.65334 4.70968 4.97370 4.97630 4.98756 4.98837 5.01103 5.02300 5.03377 5.12468 5.22873 5.31181 5.36742 5.38865 5.39696 5.41566 5.42773 5.45926 5.50351 5.56481 5.63748 5.64547 5.66063 5.66161 5.68247 5.68926 5.73496 5.73864 5.77895 6.34328 6.37991 6.42121 6.42920 6.50630 6.53457 6.58502 6.65435 6.71461 14.57591 49.87847 49.88598 49.89183 49.89579 49.91615 49.93011 49.93792 49.95889 49.98095 66.84247 66.85182 66.87736 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 0.781454 -0.371979 -0.375354 -0.356973 0.296306 0.347392 0.273933 0.453602 0.342248 0.360164 0.276562 0.319814 0.319867 0.355835 0.309125 0.291263 0.350190 0.419983 0.471131 0.504159 0.300206 0.434805 -0.742250 -0.629499 -0.645669 -0.619493 -0.634305 -0.676957 -0.694842 -0.706228 -0.754490 -0.00000 0.7287 -1.2227 -1.4655 2.0429 -89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575 -12.9571 1.2909 11.6661 6.6536 1.7355 -4.7575 21.4759 -4.6606 18.7889 0.1220 -16.6418 -30.1033 33.3232 -13.1319 -33.7037 -33.2783 -1503.3214 -1219.7915 -795.9594 31.3611 -40.4847 40.1467 -95.0920 9.9000 25.9526 -487.3606 -375.5689 -340.3959 25.1719 63.7311 50.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949453 RMSD=2.822e-09 Dipole=0.5658763,-0.1656107,0.5462435 Quadrupole=-0.5738668,-8.2711104,8.8449773,5.2957761,-3.4014479,3.1652992 PG=C01 [X(B1F3H18O9)] 0 1.3837006726 -0.9516565429 -0.0388047582 0 1.2303402749 -2.3133257542 0.3141502364 0 0.2404911578 -0.2341902983 0.3474867748 0 2.513934542 -0.4292529994 0.6686145241 0 2.3392432053 -1.2091892668 -1.7993752062 0 0.0794644532 2.1785774429 1.6231909308 0 -0.6040287816 -2.7847735916 2.8459770038 0 -1.1542535665 2.4688874949 0.0632657046 0 -0.0229076681 -1.2237443297 -2.2562837252 0 -1.27919305 1.4127152921 1.7656705735 0 -0.9511700121 -1.4853801942 -3.4860409828 0 -0.2280072761 -2.5114908428 1.3761335098 0 1.6247129593 2.2675539834 -0.7854497217 0 1.3686396147 1.0743985457 -1.7248091043 0 2.6028484169 2.6625932315 1.6337633383 0 2.2325675554 1.2318655286 1.1409879965 0 -2.5561248489 -0.019395346 -0.1837607935 0 -2.0623530187 -0.3700931545 -1.6389725243 0 -0.3337794283 2.2660244817 -1.3202808722 0 -1.8354787492 1.5284617671 -1.1006208239 0 -3.1288273626 -0.252883535 2.179854575 0 -1.7977929558 -0.9795064142 1.8185022096 0 1.545445706 -0.7697731812 -1.4787748882 0 -0.8878551349 2.2864084076 1.5681512307 0 -0.9531954343 -1.3542512695 -2.5343351319 0 -0.9701045608 -2.4887978908 2.0074502289 0 1.1938730655 2.0322163824 -1.6261390624 0 1.9345026451 2.1637273337 1.1538325816 0 -2.5678122805 0.290252345 -1.1115794424 0 -1.2737921146 2.4136003629 -0.9562971523 0 -2.3232170259 -0.1567249883 1.6618797709 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3837,-.9517,-.0388;1.2303,-2.3133,.3141;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0074;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; 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/ CONF89 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 1125.3793604125 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) -0.0353094822 0.000000 1.415005 0.000000 1.403890 2.302980 0.000000 1.432053 2.307160 2.304282 0.000000 2.019652 2.629786 3.156644 2.594184 0.000000 3.776457 4.818226 2.734008 3.693053 5.319542 0.000000 3.953903 3.161854 3.668943 4.473375 5.720543 5.157249 0.000000 4.260487 5.349654 3.054951 4.713944 5.403906 2.009902 5.970526 0.000000 2.640036 3.060220 2.797895 3.952444 2.405979 5.161066 5.367269 4.505084 0.000000 3.992166 4.721022 2.651977 4.357086 5.716381 1.566140 4.386550 2.007310 4.970441 0.000000 4.197609 4.459365 4.204934 5.512125 3.707822 6.371110 6.473282 5.317429 1.562827 6.007248 0.000000 2.651931 1.814898 2.542381 3.514903 4.286096 4.706625 1.541595 5.233137 3.859380 4.081192 5.021614 0.000000 3.313440 4.727484 3.075441 3.190264 3.691388 2.863086 6.609127 2.912646 4.131243 3.958741 5.292720 5.562759 0.000000 2.635856 3.956407 2.698061 3.049778 2.482419 3.753703 6.298946 3.392168 2.738673 4.394192 3.877618 5.002372 1.539997 0.000000 4.164926 5.327751 3.953049 3.240205 5.181373 2.569406 6.436407 4.076739 6.093495 4.080422 7.486596 5.903496 2.639204 3.914798 0.000000 2.623024 3.775778 2.597563 1.749748 3.823070 2.400966 5.204484 3.763279 4.760110 3.571470 6.239311 4.485804 2.270088 2.997326 1.557857 0.000000 4.051216 4.455037 2.854719 5.157522 5.290600 3.878465 4.542830 2.866673 3.487549 2.735284 3.953485 3.750192 4.803288 4.356029 6.091918 5.123689 0.000000 3.843701 4.293329 3.044270 5.125511 4.483733 4.660989 5.298317 3.432502 2.295459 3.922160 2.426985 4.128108 4.613040 3.723659 6.455392 5.361044 1.576211 0.000000 3.865927 5.107669 3.059789 4.396556 4.410407 2.973625 6.552961 1.621275 3.626462 3.338419 4.375469 5.486938 2.030207 2.117037 4.184188 3.703170 3.384323 3.168382 0.000000 4.200185 5.114700 3.084414 5.087262 5.040962 3.392463 5.974622 1.644111 3.492221 2.922067 3.944043 5.003948 3.552255 3.295779 5.334966 4.654222 1.937995 1.986405 1.687409 0.000000 5.076775 5.169973 3.835392 5.844289 6.829977 4.063867 3.637141 3.973277 5.501693 2.523275 6.193837 3.763247 6.143434 6.102072 6.453707 5.659353 2.443191 3.966679 5.138885 3.950628 0.000000 3.684056 3.634796 2.621828 4.496222 5.500624 3.679094 2.395781 3.922553 4.451264 2.448359 5.395448 2.237609 5.388647 5.176860 5.715301 4.646827 2.346473 3.520726 4.746448 3.848715 1.558913 0.000000 1.460396 2.386719 2.307593 2.380169 0.962281 4.523722 5.232967 4.489453 1.808409 4.823719 3.282423 3.785395 3.116463 1.868893 4.752592 3.367767 4.366121 3.633403 3.573888 4.105549 5.958320 4.700348 0.000000 4.269349 5.216975 3.019372 4.444790 5.828688 0.974866 5.237393 1.539138 5.262662 0.977496 6.306763 4.846866 3.442788 4.171849 3.511528 3.321380 3.342013 4.326903 2.941166 2.931692 3.441532 3.399539 4.954287 0.000000 3.442505 3.715040 3.314260 4.809937 3.376590 5.552683 5.578178 4.626483 0.979684 5.123712 0.960699 4.142085 4.777205 3.456095 6.793639 5.508637 3.142678 1.732187 3.868333 3.338262 5.307539 4.449828 2.774713 5.485350 0.000000 3.477120 2.782088 3.050291 4.262949 5.203950 4.799338 0.961634 5.328453 4.547194 3.921199 5.584411 0.974569 6.095593 5.665320 6.280324 4.985098 3.662624 4.356411 5.838411 5.152412 3.112735 1.731684 4.629990 4.796076 4.681378 0.000000 3.385138 4.759179 3.152893 3.614870 3.442179 3.438237 6.814372 2.925486 3.532551 4.243137 4.520391 5.628558 0.973532 0.978618 3.606875 3.062097 4.511325 4.046513 1.575417 3.115592 6.196209 5.466817 2.827802 3.821217 4.111312 6.190746 0.000000 3.381033 4.609221 3.044647 2.700875 4.501313 1.913553 5.813360 3.289814 5.189924 3.356517 6.570504 5.155922 1.966613 3.129443 0.962230 0.978455 5.169228 5.494985 3.358096 4.438342 5.703511 4.924605 3.960734 2.855243 5.858119 5.550801 2.879943 0.000000 4.278743 4.820507 3.207878 5.432396 5.176928 4.248860 5.382795 2.850414 3.174756 3.346495 3.377051 4.417371 4.646865 4.060368 6.316695 5.385568 0.978195 0.984728 2.989671 1.438609 3.382791 3.284904 4.263494 3.740034 2.708434 4.472598 4.177258 5.377066 0.000000 4.385090 5.498049 3.317183 5.006898 5.185500 2.922379 6.475258 1.028034 4.060167 2.900157 4.658942 5.548912 2.907207 3.060477 4.668913 4.253194 2.856687 2.972680 1.018767 1.058202 4.515168 4.414438 4.284268 2.556944 4.097523 5.736683 2.585249 3.848148 2.491427 0.000000 4.155175 4.369791 2.882053 4.945592 5.901398 3.350823 3.356238 3.288751 4.667115 1.887830 5.490804 3.164882 5.239533 5.158986 5.675867 4.791105 1.865340 3.318012 4.326761 3.272484 0.962576 0.988722 5.020567 2.835128 4.573756 2.718252 5.288899 4.875529 2.819874 3.816113 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:1.1138,-1.2974,.0503;2.4975,-1.0245,-.0643;.3783,-.1558,-.3057;.7881,-2.3549,-.8588;1.1776,-2.455,1.7041;-1.8234,.0329,-1.9155;3.2014,1.1428,-2.2563;-2.4335,1.0382,-.2856;.9477,-.1739,2.4336;-1.1485,1.4391,-1.7747;.9537,.6021,3.7901;2.7417,.5668,-.9023;-2.1535,-1.8111,.2497;-1.1356,-1.6115,1.388;-2.1107,-2.4913,-2.3;-.8007,-2.1082,-1.5489;-.1213,2.5332,.5121;.0453,1.8772,1.9356;-2.3777,.0597,1.0058;-1.7299,1.6159,1.0835;.4173,3.4164,-1.7013;1.1795,2.0926,-1.3905;.7327,-1.6524,1.4147;-2.0102,.9776,-1.7641;.9656,.7189,2.8366;2.7577,1.3813,-1.4372;-2.0785,-1.4792,1.1618;-1.74,-1.8633,-1.6722;-.5653,2.4086,1.3747;-2.5394,1.0289,.7369;.3057,2.5469,-1.3037; 0.4841022 0.4625687 0.4078704 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= 1.23D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494526294 -1012.99494526 1 1.009877413463e+03 -4.653379356371e+03 1.505162946715e+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. PT6177S Wed Mar 13 18:30:39 2024 -24.64578 -24.64263 -24.63951 -19.17242 -19.15859 -19.14690 -19.14032 -19.13609 -19.13521 -19.13463 -19.13332 -19.13020 -6.85643 -1.19981 -1.15595 -1.15457 -1.08095 -1.04741 -1.04006 -1.03122 -1.02832 -1.02514 -1.02141 -1.01363 -1.01081 -0.58266 -0.57860 -0.57322 -0.56698 -0.55992 -0.55595 -0.55027 -0.54948 -0.54443 -0.54424 -0.52645 -0.50378 -0.49737 -0.45283 -0.44489 -0.43815 -0.43090 -0.42282 -0.42101 -0.41456 -0.40912 -0.39926 -0.39689 -0.38897 -0.38597 -0.38133 -0.37063 -0.36479 -0.35326 -0.34527 -0.33597 -0.33402 -0.33355 -0.33064 -0.33011 -0.32630 -0.01878 0.00129 0.00530 0.02242 0.03741 0.06133 0.07012 0.07238 0.08114 0.09586 0.10203 0.10402 0.11270 0.12662 0.13444 0.13788 0.13921 0.14685 0.15213 0.15591 0.16030 0.16230 0.17010 0.17620 0.18131 0.18986 0.19290 0.19945 0.20080 0.20808 0.21262 0.22030 0.22379 0.22728 0.23297 0.23401 0.24050 0.24532 0.25090 0.25638 0.26212 0.26668 0.27133 0.27183 0.28013 0.28447 0.28872 0.29592 0.29637 0.30457 0.30964 0.31223 0.32249 0.32763 0.33585 0.33931 0.34909 0.35285 0.37062 0.37274 0.39198 0.40150 0.41164 0.42359 0.43413 0.43582 0.45238 0.46468 0.47455 0.49327 0.49400 0.50264 0.50999 0.51686 0.52222 0.52818 0.53998 0.55254 0.55737 0.56524 0.57252 0.58301 0.58650 0.59311 0.60335 0.60833 0.61530 0.62492 0.63705 0.64323 0.64503 0.65821 0.65850 0.66933 0.68729 0.78106 0.93619 0.94785 0.95319 0.96299 0.96946 0.97552 0.98032 0.98844 1.00339 1.01544 1.02056 1.03104 1.03799 1.04189 1.04503 1.05361 1.05687 1.06192 1.07273 1.07962 1.08561 1.09595 1.09785 1.10959 1.13029 1.13362 1.14210 1.16283 1.19228 1.22241 1.23197 1.25021 1.25813 1.26483 1.28043 1.29086 1.29301 1.30653 1.31355 1.33367 1.34447 1.35682 1.36510 1.37734 1.38548 1.39209 1.39707 1.40458 1.41816 1.42393 1.42759 1.44141 1.45043 1.46090 1.48315 1.48893 1.50918 1.52244 1.52857 1.53671 1.54009 1.56009 1.56837 1.57969 1.60045 1.60826 1.62061 1.64003 1.64190 1.65754 1.66216 1.68312 1.69273 1.70386 1.70999 1.73406 1.75020 1.76247 1.77740 1.78446 1.80563 1.81520 1.84376 1.86136 1.89538 1.95372 1.97168 2.02071 2.02533 2.03589 2.03978 2.06282 2.14666 2.17099 2.18046 2.19973 2.22156 2.23659 2.26038 2.27348 2.28795 2.30913 2.33248 2.34706 2.38826 2.40470 2.40659 2.44774 2.44934 2.46704 2.48525 2.49447 2.50722 2.55573 2.63262 2.65211 2.68648 2.68793 2.69692 2.71540 2.72890 2.73637 2.77059 2.79111 2.81511 2.83150 2.85715 2.95231 3.04835 3.07128 3.07866 3.10113 3.10934 3.11542 3.12139 3.12436 3.12830 3.13532 3.14652 3.15132 3.15803 3.16205 3.17890 3.20221 3.22923 3.29368 3.29881 3.30264 3.30633 3.30718 3.31273 3.33228 3.33494 3.35484 3.50549 3.51195 3.66604 3.68224 3.68747 3.70567 3.71593 3.74106 3.76383 3.78441 3.80483 3.81781 3.83174 3.84286 3.85193 3.87364 3.87999 3.88749 3.89712 3.90040 3.90473 3.92266 3.92682 3.93160 3.94194 3.94767 3.97032 3.97382 4.09850 4.23298 4.24942 4.36970 4.65334 4.70968 4.97370 4.97630 4.98756 4.98837 5.01103 5.02300 5.03377 5.12468 5.22873 5.31181 5.36742 5.38865 5.39696 5.41566 5.42773 5.45926 5.50351 5.56481 5.63748 5.64547 5.66063 5.66161 5.68247 5.68926 5.73496 5.73864 5.77895 6.34328 6.37991 6.42121 6.42920 6.50630 6.53457 6.58502 6.65435 6.71461 14.57591 49.87847 49.88598 49.89183 49.89579 49.91615 49.93011 49.93792 49.95889 49.98095 66.84247 66.85182 66.87736 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 0.781454 -0.371979 -0.375354 -0.356973 0.296306 0.347392 0.273933 0.453602 0.342248 0.360164 0.276562 0.319814 0.319867 0.355835 0.309125 0.291263 0.350190 0.419983 0.471131 0.504159 0.300206 0.434805 -0.742250 -0.629499 -0.645669 -0.619493 -0.634305 -0.676957 -0.694842 -0.706228 -0.754490 -0.00000 0.7287 -1.2227 -1.4655 2.0429 -89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575 -12.9571 1.2909 11.6661 6.6536 1.7355 -4.7575 21.4759 -4.6606 18.7889 0.1220 -16.6418 -30.1033 33.3232 -13.1319 -33.7037 -33.2783 -1503.3214 -1219.7915 -795.9594 31.3611 -40.4847 40.1467 -95.0920 9.9000 25.9526 -487.3606 -375.5689 -340.3959 25.1719 63.7311 50.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949453 RMSD=2.822e-09 Dipole=0.5658763,-0.1656107,0.5462435 Quadrupole=-0.5738668,-8.2711104,8.8449773,5.2957761,-3.4014479,3.1652992 PG=C01 [X(B1F3H18O9)] 0 1.3837006726 -0.9516565429 -0.0388047582 0 1.2303402749 -2.3133257542 0.3141502364 0 0.2404911578 -0.2341902983 0.3474867748 0 2.513934542 -0.4292529994 0.6686145241 0 2.3392432053 -1.2091892668 -1.7993752062 0 0.0794644532 2.1785774429 1.6231909308 0 -0.6040287816 -2.7847735916 2.8459770038 0 -1.1542535665 2.4688874949 0.0632657046 0 -0.0229076681 -1.2237443297 -2.2562837252 0 -1.27919305 1.4127152921 1.7656705735 0 -0.9511700121 -1.4853801942 -3.4860409828 0 -0.2280072761 -2.5114908428 1.3761335098 0 1.6247129593 2.2675539834 -0.7854497217 0 1.3686396147 1.0743985457 -1.7248091043 0 2.6028484169 2.6625932315 1.6337633383 0 2.2325675554 1.2318655286 1.1409879965 0 -2.5561248489 -0.019395346 -0.1837607935 0 -2.0623530187 -0.3700931545 -1.6389725243 0 -0.3337794283 2.2660244817 -1.3202808722 0 -1.8354787492 1.5284617671 -1.1006208239 0 -3.1288273626 -0.252883535 2.179854575 0 -1.7977929558 -0.9795064142 1.8185022096 0 1.545445706 -0.7697731812 -1.4787748882 0 -0.8878551349 2.2864084076 1.5681512307 0 -0.9531954343 -1.3542512695 -2.5343351319 0 -0.9701045608 -2.4887978908 2.0074502289 0 1.1938730655 2.0322163824 -1.6261390624 0 1.9345026451 2.1637273337 1.1538325816 0 -2.5678122805 0.290252345 -1.1115794424 0 -1.2737921146 2.4136003629 -0.9562971523 0 -2.3232170259 -0.1567249883 1.6618797709 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:1.3837,-.9517,-.0388;1.2303,-2.3133,.3141;.2405,-.2342,.3475;2.5139,-.4293,.6686;2.3392,-1.2092,-1.7994;.0795,2.1786,1.6232;-.604,-2.7848,2.846;-1.1543,2.4689,.0633;-.0229,-1.2237,-2.2563;-1.2792,1.4127,1.7657;-.9512,-1.4854,-3.486;-.228,-2.5115,1.3761;1.6247,2.2676,-.7854;1.3686,1.0744,-1.7248;2.6028,2.6626,1.6338;2.2326,1.2319,1.141;-2.5561,-.0194,-.1838;-2.0624,-.3701,-1.639;-.3338,2.266,-1.3203;-1.8355,1.5285,-1.1006;-3.1288,-.2529,2.1799;-1.7978,-.9795,1.8185;1.5454,-.7698,-1.4788;-.8879,2.2864,1.5682;-.9532,-1.3543,-2.5343;-.9701,-2.4888,2.0074;1.1939,2.0322,-1.6261;1.9345,2.1637,1.1538;-2.5678,.2903,-1.1116;-1.2738,2.4136,-.9563;-2.3232,-.1567,1.6619; 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/ CONF89 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 1125.3793604125 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) -0.0353094822 0.000000 1.415005 0.000000 1.403890 2.302980 0.000000 1.432053 2.307160 2.304282 0.000000 2.019652 2.629786 3.156644 2.594184 0.000000 3.776457 4.818226 2.734008 3.693053 5.319542 0.000000 3.953903 3.161854 3.668943 4.473375 5.720543 5.157249 0.000000 4.260487 5.349654 3.054951 4.713944 5.403906 2.009902 5.970526 0.000000 2.640036 3.060220 2.797895 3.952444 2.405979 5.161066 5.367269 4.505084 0.000000 3.992166 4.721022 2.651977 4.357086 5.716381 1.566140 4.386550 2.007310 4.970441 0.000000 4.197609 4.459365 4.204934 5.512125 3.707822 6.371110 6.473282 5.317429 1.562827 6.007248 0.000000 2.651931 1.814898 2.542381 3.514903 4.286096 4.706625 1.541595 5.233137 3.859380 4.081192 5.021614 0.000000 3.313440 4.727484 3.075441 3.190264 3.691388 2.863086 6.609127 2.912646 4.131243 3.958741 5.292720 5.562759 0.000000 2.635856 3.956407 2.698061 3.049778 2.482419 3.753703 6.298946 3.392168 2.738673 4.394192 3.877618 5.002372 1.539997 0.000000 4.164926 5.327751 3.953049 3.240205 5.181373 2.569406 6.436407 4.076739 6.093495 4.080422 7.486596 5.903496 2.639204 3.914798 0.000000 2.623024 3.775778 2.597563 1.749748 3.823070 2.400966 5.204484 3.763279 4.760110 3.571470 6.239311 4.485804 2.270088 2.997326 1.557857 0.000000 4.051216 4.455037 2.854719 5.157522 5.290600 3.878465 4.542830 2.866673 3.487549 2.735284 3.953485 3.750192 4.803288 4.356029 6.091918 5.123689 0.000000 3.843701 4.293329 3.044270 5.125511 4.483733 4.660989 5.298317 3.432502 2.295459 3.922160 2.426985 4.128108 4.613040 3.723659 6.455392 5.361044 1.576211 0.000000 3.865927 5.107669 3.059789 4.396556 4.410407 2.973625 6.552961 1.621275 3.626462 3.338419 4.375469 5.486938 2.030207 2.117037 4.184188 3.703170 3.384323 3.168382 0.000000 4.200185 5.114700 3.084414 5.087262 5.040962 3.392463 5.974622 1.644111 3.492221 2.922067 3.944043 5.003948 3.552255 3.295779 5.334966 4.654222 1.937995 1.986405 1.687409 0.000000 5.076775 5.169973 3.835392 5.844289 6.829977 4.063867 3.637141 3.973277 5.501693 2.523275 6.193837 3.763247 6.143434 6.102072 6.453707 5.659353 2.443191 3.966679 5.138885 3.950628 0.000000 3.684056 3.634796 2.621828 4.496222 5.500624 3.679094 2.395781 3.922553 4.451264 2.448359 5.395448 2.237609 5.388647 5.176860 5.715301 4.646827 2.346473 3.520726 4.746448 3.848715 1.558913 0.000000 1.460396 2.386719 2.307593 2.380169 0.962281 4.523722 5.232967 4.489453 1.808409 4.823719 3.282423 3.785395 3.116463 1.868893 4.752592 3.367767 4.366121 3.633403 3.573888 4.105549 5.958320 4.700348 0.000000 4.269349 5.216975 3.019372 4.444790 5.828688 0.974866 5.237393 1.539138 5.262662 0.977496 6.306763 4.846866 3.442788 4.171849 3.511528 3.321380 3.342013 4.326903 2.941166 2.931692 3.441532 3.399539 4.954287 0.000000 3.442505 3.715040 3.314260 4.809937 3.376590 5.552683 5.578178 4.626483 0.979684 5.123712 0.960699 4.142085 4.777205 3.456095 6.793639 5.508637 3.142678 1.732187 3.868333 3.338262 5.307539 4.449828 2.774713 5.485350 0.000000 3.477120 2.782088 3.050291 4.262949 5.203950 4.799338 0.961634 5.328453 4.547194 3.921199 5.584411 0.974569 6.095593 5.665320 6.280324 4.985098 3.662624 4.356411 5.838411 5.152412 3.112735 1.731684 4.629990 4.796076 4.681378 0.000000 3.385138 4.759179 3.152893 3.614870 3.442179 3.438237 6.814372 2.925486 3.532551 4.243137 4.520391 5.628558 0.973532 0.978618 3.606875 3.062097 4.511325 4.046513 1.575417 3.115592 6.196209 5.466817 2.827802 3.821217 4.111312 6.190746 0.000000 3.381033 4.609221 3.044647 2.700875 4.501313 1.913553 5.813360 3.289814 5.189924 3.356517 6.570504 5.155922 1.966613 3.129443 0.962230 0.978455 5.169228 5.494985 3.358096 4.438342 5.703511 4.924605 3.960734 2.855243 5.858119 5.550801 2.879943 0.000000 4.278743 4.820507 3.207878 5.432396 5.176928 4.248860 5.382795 2.850414 3.174756 3.346495 3.377051 4.417371 4.646865 4.060368 6.316695 5.385568 0.978195 0.984728 2.989671 1.438609 3.382791 3.284904 4.263494 3.740034 2.708434 4.472598 4.177258 5.377066 0.000000 4.385090 5.498049 3.317183 5.006898 5.185500 2.922379 6.475258 1.028034 4.060167 2.900157 4.658942 5.548912 2.907207 3.060477 4.668913 4.253194 2.856687 2.972680 1.018767 1.058202 4.515168 4.414438 4.284268 2.556944 4.097523 5.736683 2.585249 3.848148 2.491427 0.000000 4.155175 4.369791 2.882053 4.945592 5.901398 3.350823 3.356238 3.288751 4.667115 1.887830 5.490804 3.164882 5.239533 5.158986 5.675867 4.791105 1.865340 3.318012 4.326761 3.272484 0.962576 0.988722 5.020567 2.835128 4.573756 2.718252 5.288899 4.875529 2.819874 3.816113 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:1.1138,-1.2974,.0503;2.4975,-1.0245,-.0643;.3783,-.1558,-.3057;.7881,-2.3549,-.8588;1.1776,-2.455,1.7041;-1.8234,.0329,-1.9155;3.2014,1.1428,-2.2563;-2.4335,1.0382,-.2856;.9477,-.1739,2.4336;-1.1485,1.4391,-1.7747;.9537,.6021,3.7901;2.7417,.5668,-.9023;-2.1535,-1.8111,.2497;-1.1356,-1.6115,1.388;-2.1107,-2.4913,-2.3;-.8007,-2.1082,-1.5489;-.1213,2.5332,.5121;.0453,1.8772,1.9356;-2.3777,.0597,1.0058;-1.7299,1.6159,1.0835;.4173,3.4164,-1.7013;1.1795,2.0926,-1.3905;.7327,-1.6524,1.4147;-2.0102,.9776,-1.7641;.9656,.7189,2.8366;2.7577,1.3813,-1.4372;-2.0785,-1.4792,1.1618;-1.74,-1.8633,-1.6722;-.5653,2.4086,1.3747;-2.5394,1.0289,.7369;.3057,2.5469,-1.3037; 0.4841022 0.4625687 0.4078704 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= 2.80D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00216019783 -1013.04470447568 -0.042544277848 -1013.04492033217 -0.000215856495 -1013.04522108367 -0.000300751495 -1013.04523829914 -0.000017215470 -1013.04523969164 -0.000001392503 -1013.04523980917 -0.000000117530 -1013.04523982793 -0.000000018756 -1013.04523982795 -0.000000000023 -1013.04523983 9 1.009730601264e+03 -4.653627619632e+03 1.505507727610e+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. PT2862S Wed Mar 13 18:36:39 2024 -24.64196 -24.63925 -24.63469 -19.17188 -19.15585 -19.14571 -19.13850 -19.13508 -19.13345 -19.13321 -19.13123 -19.13030 -6.84414 -1.19376 -1.15108 -1.14901 -1.07929 -1.04379 -1.03790 -1.02859 -1.02589 -1.02259 -1.01938 -1.01065 -1.00840 -0.57754 -0.57703 -0.56918 -0.56554 -0.55736 -0.55318 -0.54841 -0.54685 -0.54281 -0.54199 -0.52182 -0.49899 -0.49223 -0.45167 -0.44285 -0.43747 -0.42852 -0.42109 -0.41933 -0.41317 -0.40692 -0.39826 -0.39544 -0.38756 -0.38407 -0.37934 -0.36787 -0.36214 -0.35124 -0.34463 -0.33566 -0.33343 -0.33309 -0.33071 -0.32812 -0.32633 -0.01790 0.00156 0.00551 0.02229 0.03632 0.05958 0.06892 0.07175 0.07934 0.09445 0.10139 0.10356 0.11193 0.12507 0.13193 0.13541 0.13798 0.14624 0.15039 0.15413 0.15878 0.16096 0.16765 0.17288 0.17993 0.18615 0.18901 0.19527 0.19703 0.20475 0.21046 0.21450 0.22085 0.22155 0.22646 0.22813 0.23691 0.24079 0.24728 0.24920 0.25874 0.25951 0.26244 0.26700 0.27546 0.27733 0.28489 0.29007 0.29189 0.29799 0.29914 0.30693 0.31018 0.31978 0.32303 0.33204 0.33912 0.34433 0.35662 0.36394 0.37494 0.38237 0.38995 0.40362 0.41263 0.41749 0.42277 0.43496 0.44091 0.45869 0.46782 0.47077 0.47270 0.48167 0.48615 0.49071 0.49620 0.50738 0.51259 0.51807 0.51966 0.53466 0.53506 0.54023 0.55341 0.55652 0.55897 0.56330 0.57148 0.58097 0.59245 0.59689 0.60609 0.60913 0.61788 0.62450 0.63748 0.64539 0.64771 0.65737 0.66949 0.67365 0.68491 0.70213 0.71200 0.71954 0.73032 0.73294 0.74772 0.75127 0.76964 0.78395 0.79300 0.81011 0.81130 0.82605 0.83074 0.83825 0.85035 0.85907 0.87235 0.87613 0.88008 0.88802 0.90188 0.90619 0.91418 0.92313 0.92995 0.93284 0.93762 0.94210 0.94884 0.95046 0.95975 0.97020 0.97860 0.98162 0.98425 0.99209 0.99521 1.00653 1.01909 1.02610 1.02974 1.03110 1.03375 1.04269 1.04865 1.05384 1.05752 1.06678 1.06959 1.08552 1.08863 1.09930 1.10558 1.10828 1.11518 1.12246 1.13395 1.13998 1.15057 1.16057 1.16693 1.17581 1.18082 1.19413 1.19826 1.19947 1.21272 1.21584 1.22741 1.23356 1.24989 1.25976 1.26949 1.27726 1.28401 1.30079 1.30439 1.31048 1.32007 1.32604 1.33046 1.33529 1.34170 1.34674 1.35712 1.36735 1.37236 1.37243 1.38134 1.38536 1.40081 1.41220 1.41532 1.43324 1.44283 1.45207 1.45814 1.46354 1.48314 1.48860 1.49978 1.50182 1.51070 1.52209 1.53543 1.54044 1.55515 1.55994 1.56714 1.57029 1.57841 1.58587 1.59306 1.60266 1.61571 1.62874 1.64097 1.65079 1.66050 1.68825 1.69017 1.70683 1.71193 1.72871 1.74139 1.74469 1.75796 1.77218 1.80621 1.81034 1.81180 1.82882 1.83256 1.84700 1.86036 1.88216 1.88544 1.89573 1.91170 1.94066 1.96853 1.98345 2.00229 2.03088 2.04268 2.07213 2.08718 2.11116 2.12471 2.13051 2.15542 2.17643 2.20876 2.21147 2.23336 2.24171 2.25978 2.27682 2.29085 2.33645 2.36913 2.38674 2.40800 2.43893 2.54024 2.58604 2.60804 2.68089 2.71087 2.71907 2.72999 2.74915 2.75352 2.77234 2.77963 2.79777 2.81369 2.81586 2.84978 2.85896 2.87694 2.89041 2.89967 2.93000 2.94015 2.96846 3.01096 3.01449 3.04137 3.08289 3.11205 3.13802 3.15232 3.19352 3.19897 3.21624 3.24407 3.25155 3.25943 3.27483 3.28725 3.30040 3.31081 3.31846 3.33458 3.35687 3.36524 3.39002 3.39194 3.39528 3.40539 3.42492 3.42699 3.43380 3.43611 3.45508 3.46481 3.47408 3.48008 3.48594 3.48990 3.49959 3.50878 3.51173 3.52056 3.54145 3.54963 3.55226 3.56040 3.57083 3.58741 3.61409 3.61909 3.64140 3.66250 3.74559 3.77927 3.81970 3.82789 3.84441 3.87520 3.90285 3.94538 3.96101 3.97714 4.00511 4.00701 4.01852 4.03244 4.06907 4.07821 4.09467 4.10483 4.12978 4.14240 4.14574 4.16736 4.18544 4.18715 4.20816 4.22335 4.25143 4.28545 4.29570 4.30725 4.33321 4.34230 4.35599 4.37478 4.38173 4.39639 4.41276 4.44418 4.61536 4.62819 4.64163 4.64563 4.65315 4.67638 4.68847 4.70184 4.70858 4.72217 4.73199 4.73532 4.75049 4.75969 4.78537 4.79502 4.81818 4.82118 4.82776 4.83638 4.85814 4.87638 4.88403 4.89378 4.90757 4.92353 4.94448 4.94838 4.96652 4.97230 4.98584 4.99320 5.02377 5.03986 5.05611 5.06807 5.08455 5.09912 5.10755 5.11383 5.12667 5.13329 5.14874 5.16043 5.16711 5.18059 5.19204 5.19492 5.20549 5.22951 5.23751 5.25315 5.26706 5.27812 5.28234 5.29762 5.30060 5.31130 5.33023 5.34192 5.35653 5.35872 5.37242 5.38373 5.39013 5.39547 5.40471 5.40801 5.41717 5.43243 5.44459 5.45128 5.45764 5.47199 5.48981 5.50020 5.51887 5.52407 5.52970 5.54944 5.55583 5.56127 5.56433 5.56989 5.58345 5.58751 5.59639 5.61046 5.61315 5.62683 5.63439 5.65824 5.67090 5.69222 5.71473 5.73453 5.74651 5.75719 5.76220 5.77981 5.80170 5.81875 5.82784 5.85447 5.87906 5.88575 5.92302 5.93563 5.97265 6.14440 6.46311 6.49059 6.54941 6.57957 6.59724 6.61900 6.66012 6.66262 6.66900 6.69823 6.70854 6.71264 6.72314 6.76029 6.77216 6.82246 6.86915 6.87248 6.88850 6.94019 6.95387 6.96943 6.98235 6.98469 7.00310 7.00462 7.01520 7.02460 7.03487 7.04410 7.05895 7.06398 7.07902 7.09056 7.12655 7.14149 7.15608 7.16407 7.18444 7.27394 7.36227 7.38796 7.40700 7.45378 7.49116 7.67561 8.06150 8.10347 14.34875 14.36181 14.36973 14.37298 14.38189 14.38455 14.40140 14.40772 14.41093 14.41602 14.41943 14.42132 14.42414 14.43021 14.43834 14.44432 14.44943 14.45576 14.46565 14.47515 14.47852 14.48288 14.48878 14.50055 14.50682 14.51250 14.60038 14.64828 14.66895 14.67410 14.67961 14.68297 14.69057 14.69901 14.71967 14.82243 14.89096 14.98408 15.03830 15.05046 15.05133 15.06288 15.07077 15.07646 15.07794 16.05611 19.36170 19.37635 19.38529 19.39177 19.40213 19.43200 19.43393 19.45149 19.50009 19.50344 19.51897 19.54095 19.61243 19.64194 19.72148 50.00158 50.00808 50.01352 50.02301 50.04537 50.06281 50.07258 50.10566 50.17484 67.00499 67.08066 67.09079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.155357 -0.422301 -0.338521 -0.478300 0.249115 0.351553 0.236113 0.543972 0.402930 0.366856 0.237271 0.328376 0.304538 0.379501 0.268846 0.315482 0.373156 0.443461 0.542903 0.632010 0.267783 0.495618 -0.947633 -0.706705 -0.654959 -0.622425 -0.678864 -0.623050 -0.789841 -0.880569 -0.751675 -0.00000 0.4633 -0.9381 -1.3322 1.6939 -87.6739 -74.2107 -64.6133 6.3058 1.7130 -4.5843 -12.1746 1.2886 10.8860 6.3058 1.7130 -4.5843 18.0027 -2.6254 18.4600 0.0371 -15.4235 -29.0612 31.3623 -11.9154 -32.2906 -32.1640 -1487.5456 -1214.2263 -801.2294 29.9283 -39.3938 36.6708 -92.1580 9.6946 26.6262 -480.6614 -371.6403 -338.2777 23.9464 61.1199 48.8132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF89 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0452398 RMSD=9.286e-09 Dipole=0.4410279,-0.0770765,0.493655 Quadrupole=-0.5117325,-7.7510302,8.2627627,5.0097885,-3.3018104,3.0145195 PG=C01 [X(B1F3H18O9)] 0 1.3837006726 -0.9516565429 -0.0388047582 0 1.2303402749 -2.3133257542 0.3141502364 0 0.2404911578 -0.2341902983 0.3474867748 0 2.513934542 -0.4292529994 0.6686145241 0 2.3392432053 -1.2091892668 -1.7993752062 0 0.0794644532 2.1785774429 1.6231909308 0 -0.6040287816 -2.7847735916 2.8459770038 0 -1.1542535665 2.4688874949 0.0632657046 0 -0.0229076681 -1.2237443297 -2.2562837252 0 -1.27919305 1.4127152921 1.7656705735 0 -0.9511700121 -1.4853801942 -3.4860409828 0 -0.2280072761 -2.5114908428 1.3761335098 0 1.6247129593 2.2675539834 -0.7854497217 0 1.3686396147 1.0743985457 -1.7248091043 0 2.6028484169 2.6625932315 1.6337633383 0 2.2325675554 1.2318655286 1.1409879965 0 -2.5561248489 -0.019395346 -0.1837607935 0 -2.0623530187 -0.3700931545 -1.6389725243 0 -0.3337794283 2.2660244817 -1.3202808722 0 -1.8354787492 1.5284617671 -1.1006208239 0 -3.1288273626 -0.252883535 2.179854575 0 -1.7977929558 -0.9795064142 1.8185022096 0 1.545445706 -0.7697731812 -1.4787748882 0 -0.8878551349 2.2864084076 1.5681512307 0 -0.9531954343 -1.3542512695 -2.5343351319 0 -0.9701045608 -2.4887978908 2.0074502289 0 1.1938730655 2.0322163824 -1.6261390624 0 1.9345026451 2.1637273337 1.1538325816 0 -2.5678122805 0.290252345 -1.1115794424 0 -1.2737921146 2.4136003629 -0.9562971523 0 -2.3232170259 -0.1567249883 1.6618797709