Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 9Agua-BF3 CONF81 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.948,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.0019,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.8219,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0543,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212128/Gau-4936.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212128/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF81 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 21 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 20 20 22 25 28 24 25 27 28 31 30 31 1.3904 1.4041 1.3889 1.4936 1.0328 1.0682 1.4851 1.3929 0.9788 1.7915 0.9635 1.7524 0.9824 0.9858 0.9892 1.7345 0.9637 0.9968 1.7159 1.6542 0.9655 1.8703 0.9737 0.9625 1.7971 1.7648 0.9625 0.9779 0.963 0.981 1.683 0.9628 0.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 10 22 22 25 15 15 24 27 27 28 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 20 18 20 20 16 20 20 22 25 28 25 28 28 24 25 25 28 31 31 12 30 31 30 31 31 109.7687 109.9703 109.7135 109.5663 108.757 109.0425 115.9268 118.9898 109.8015 107.1307 108.0701 105.3806 106.7713 104.3525 105.2073 111.7273 105.1337 116.7641 110.2319 110.604 101.6298 101.5008 104.0343 99.5941 105.9989 119.3919 108.2955 118.1689 116.5399 87.5716 103.0329 99.606 104.3177 104.0106 103.2983 101.8693 106.9685 116.9355 107.6725 115.581 102.3481 106.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 17 11 11 13 17 21 21 26 5 5 19 17 11 11 13 17 21 21 26 6 7 8 10 12 15 16 20 25 28 31 6 7 8 10 12 15 16 20 25 28 31 13 11 29 21 29 23 19 19 23 26 29 13 11 29 21 29 23 19 19 23 26 29 3 8 1 2 3 1 2 5 1 8 2 3 8 1 2 3 1 2 5 1 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1738 171.9334 183.5047 175.0939 177.3023 174.9995 168.6391 179.0977 175.4815 174.2289 180.8861 176.9042 178.0362 184.7332 183.8108 176.6329 181.7017 178.2703 186.2421 172.5337 179.9771 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 14 14 9 9 10 10 18 18 9 9 9 18 18 18 20 20 20 16 16 16 20 20 20 10 10 22 22 28 28 10 10 22 22 25 25 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 24 25 8 30 31 8 30 31 8 20 8 20 8 16 8 16 8 16 22 25 28 22 25 28 22 25 28 12 30 31 12 30 31 15 24 15 24 15 24 27 31 27 31 27 31 8 12 30 8 12 30 128.3388 -6.0877 8.2651 -126.1614 -111.1654 114.4081 116.0791 2.5568 -21.4261 -134.9485 20.2194 -90.9404 158.4272 47.2674 -41.3731 65.4542 -154.3701 -47.5428 -4.7384 128.0002 -116.8921 108.4188 -118.8426 -3.735 -53.9195 52.1046 -165.2881 -59.264 -139.7877 117.7462 -8.4078 -110.8739 106.7766 4.3106 -13.1875 -152.7603 111.4973 104.704 -34.8688 -130.6112 -143.9593 76.4679 -19.2746 33.7771 -97.3632 141.8884 -67.6875 161.1721 40.4237 -38.012 67.696 -170.9485 -65.2404 70.5972 176.3053 148.7817 43.419 -90.3466 164.2907 29.4267 -75.936 -163.1082 -52.0729 69.4402 -56.0553 54.9799 176.4931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1086.5058779039 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 45 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00139 0.00172 0.00276 0.00299 0.00397 0.00486 0.00494 0.00523 0.00672 0.00712 0.00862 0.00979 0.01279 0.01320 0.01382 0.01543 0.01673 0.02000 0.02525 0.02878 0.03022 0.03300 0.03375 0.03736 0.03743 0.04189 0.04368 0.04457 0.04611 0.04792 0.05082 0.05406 0.05482 0.05702 0.05838 0.05904 0.06016 0.06082 0.06369 0.06653 0.06684 0.06802 0.06978 0.07170 0.07410 0.07514 0.07770 0.08261 0.08385 0.08853 0.09215 0.09393 0.09999 0.10537 0.10981 0.11385 0.12044 0.12569 0.12940 0.15306 0.21388 0.25233 0.27220 0.29649 0.32980 0.39961 0.41147 0.42949 0.45320 0.45703 0.46977 0.47800 0.48553 0.48943 0.49348 0.50572 0.51550 0.52193 0.54071 0.54714 0.54768 0.54866 0.54917 0.55003 0.56418 0.69191 -6.37326234e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65602 2.68389 2.63922 2.81157 1.93795 1.97914 2.89100 2.76435 1.85309 3.41214 1.82568 3.32242 1.86150 1.86158 1.86315 3.32896 1.82517 1.87859 3.35751 3.22156 1.83953 3.46248 1.84936 1.82441 3.39334 3.36550 1.83067 1.85491 1.82413 1.85786 3.28871 1.82409 1.86798 1.91081 1.93657 1.88769 1.90114 1.92563 1.90210 2.01499 2.04351 1.89506 1.91833 1.81834 1.85166 1.92608 1.82235 1.84961 1.98971 1.84329 2.01320 1.87587 1.94255 1.77783 1.81663 1.81810 1.78455 1.85084 1.81491 1.88696 2.02044 2.04800 1.82625 1.63041 1.75704 1.83751 1.83584 1.91456 1.79899 1.74540 2.07910 1.88651 2.03603 1.84381 1.85722 3.16911 3.15984 3.02533 3.05636 3.10189 2.93112 3.04501 3.00157 3.11275 3.02427 3.01300 3.21293 3.10670 3.08499 3.25948 3.16181 3.16032 3.21547 3.09567 3.28832 3.11268 3.20917 2.83088 0.56599 0.74133 -1.52357 -1.34531 2.67299 2.05564 0.06971 -0.28061 -2.26653 0.42419 -1.55756 2.74479 0.76303 -0.23968 1.60016 -2.22971 -0.38987 -0.22130 2.04710 -2.17254 1.71992 -2.29486 -0.23132 -1.01154 0.86263 -3.03729 -1.16312 -2.59903 1.82824 -0.26744 -2.12336 1.70222 -0.15370 -0.19766 -2.34603 2.04236 1.85383 -0.29454 -2.18933 -2.52423 1.61059 -0.28421 0.70749 -1.52632 2.61322 -1.12750 2.92187 0.77822 -1.15143 0.51220 3.09059 -1.52897 0.80842 2.47204 2.84283 0.85269 -1.35064 2.94240 0.93483 -1.05531 -2.97897 -1.16296 1.02972 -1.04572 0.77029 2.96298 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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0.00001 0.00013 0.00002 -0.00001 0.00005 -0.00004 -0.00009 0.00007 0.00007 -0.00008 -0.00001 0.00007 0.00002 0.00001 0.00006 -0.00027 0.00004 0.00006 -0.00002 0.00015 -0.00004 0.00012 -0.00004 0.00002 0.00006 0.00004 0.00008 0.00005 0.00010 0.00017 0.00009 0.00022 0.00014 0.00003 0.00004 0.00001 0.00002 0.00020 0.00020 0.00013 0.00013 -0.00020 -0.00003 -0.00012 -0.00013 0.00004 -0.00005 -0.00016 -0.00011 -0.00027 -0.00022 -0.00028 -0.00030 -0.00001 -0.00003 -0.00027 -0.00028 0.00083 0.00034 0.00061 0.00082 0.00033 0.00059 0.00051 0.00003 0.00029 0.00014 0.00010 -0.00002 0.00005 0.00001 -0.00011 -0.00008 0.00010 -0.00017 0.00002 -0.00014 0.00004 -0.00013 -0.00035 -0.00029 -0.00052 0.00013 -0.00009 0.00008 0.00000 -0.00009 0.00020 0.00012 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00004 0.00000 -0.00021 -0.00000 -0.00006 0.00001 -0.00002 0.00000 0.00025 0.00000 -0.00002 0.00000 0.00019 -0.00000 -0.00018 0.00000 -0.00000 -0.00010 -0.00005 -0.00000 0.00001 0.00000 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-0.00006 0.00003 -0.00017 -0.00008 0.00005 0.00014 0.00008 0.00012 0.00007 0.00011 -0.00000 0.00004 -0.00002 -0.00004 -0.00006 0.00005 0.00003 0.00002 -0.00005 -0.00000 -0.00001 0.00006 0.00006 -0.00006 -0.00015 0.00021 -0.00002 0.00001 -0.00001 0.00028 -0.00002 0.00000 -0.00001 -0.00015 -0.00000 -0.00001 0.00003 0.00009 0.00000 -0.00006 -0.00000 -0.00000 0.00006 -0.00016 -0.00000 -0.00001 -0.00000 0.00000 -0.00038 -0.00000 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00012 -0.00009 -0.00002 -0.00014 -0.00000 -0.00000 0.00015 -0.00010 0.00000 0.00018 -0.00000 0.00038 -0.00000 -0.00042 -0.00017 0.00000 0.00003 0.00012 -0.00004 -0.00009 0.00016 0.00068 -0.00036 -0.00034 0.00023 0.00001 -0.00004 0.00004 0.00006 0.00026 -0.00001 0.00020 -0.00003 -0.00005 -0.00014 -0.00000 0.00009 0.00011 -0.00012 0.00002 0.00021 -0.00003 0.00018 -0.00009 -0.00007 -0.00007 -0.00007 0.00006 0.00000 0.00018 -0.00012 -0.00004 -0.00014 -0.00021 0.00032 -0.00027 -0.00000 0.00015 -0.00013 0.00011 -0.00016 0.00008 -0.00012 0.00012 -0.00010 -0.00005 0.00013 0.00018 0.00003 0.00000 -0.00021 -0.00023 0.00015 0.00016 0.00034 0.00035 -0.00025 -0.00003 -0.00020 -0.00025 -0.00003 -0.00020 -0.00004 0.00005 -0.00017 -0.00008 -0.00023 -0.00027 0.00004 0.00000 -0.00019 -0.00023 0.00099 0.00027 0.00061 0.00105 0.00034 0.00067 0.00068 -0.00003 0.00030 0.00012 0.00012 -0.00005 -0.00000 0.00000 -0.00017 -0.00014 0.00013 -0.00034 -0.00007 -0.00008 0.00019 -0.00005 -0.00023 -0.00022 -0.00040 0.00013 -0.00005 0.00006 -0.00004 -0.00015 0.00025 0.00015 0.00005 2.65597 2.68388 2.63921 2.81163 1.93801 1.97908 2.89085 2.76457 1.85307 3.41215 1.82568 3.32270 1.86148 1.86159 1.86313 3.32882 1.82517 1.87858 3.35754 3.22165 1.83953 3.46242 1.84936 1.82441 3.39340 3.36534 1.83067 1.85490 1.82412 1.85787 3.28833 1.82409 1.86801 1.91082 1.93660 1.88771 1.90112 1.92564 1.90206 2.01488 2.04342 1.89505 1.91819 1.81833 1.85165 1.92623 1.82224 1.84962 1.98989 1.84329 2.01358 1.87587 1.94213 1.77765 1.81663 1.81813 1.78467 1.85080 1.81483 1.88712 2.02112 2.04764 1.82591 1.63065 1.75705 1.83747 1.83588 1.91462 1.79926 1.74538 2.07929 1.88648 2.03598 1.84366 1.85722 3.16920 3.15995 3.02521 3.05638 3.10210 2.93109 3.04519 3.00148 3.11268 3.02420 3.01293 3.21299 3.10670 3.08517 3.25936 3.16178 3.16018 3.21526 3.09598 3.28804 3.11268 3.20932 2.83075 0.56610 0.74117 -1.52349 -1.34542 2.67311 2.05554 0.06967 -0.28048 -2.26635 0.42422 -1.55756 2.74457 0.76280 -0.23953 1.60032 -2.22937 -0.38952 -0.22155 2.04707 -2.17274 1.71968 -2.29489 -0.23151 -1.01158 0.86268 -3.03746 -1.16320 -2.59925 1.82798 -0.26741 -2.12336 1.70202 -0.15393 -0.19668 -2.34576 2.04296 1.85489 -0.29419 -2.18866 -2.52355 1.61056 -0.28391 0.70761 -1.52619 2.61316 -1.12751 2.92187 0.77805 -1.15157 0.51233 3.09025 -1.52903 0.80833 2.47223 2.84278 0.85245 -1.35086 2.94200 0.93496 -1.05536 -2.97891 -1.16300 1.02958 -1.04547 0.77044 2.96302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001460 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.102613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 21 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 20 20 22 25 28 24 25 27 28 31 30 31 1.4055 1.4203 1.3966 1.4878 1.0255 1.0473 1.5299 1.4628 0.9806 1.8056 0.9661 1.7582 0.9851 0.9851 0.9859 1.7616 0.9658 0.9941 1.7767 1.7048 0.9734 1.8323 0.9786 0.9654 1.7957 1.7809 0.9687 0.9816 0.9653 0.9831 1.7403 0.9653 0.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 10 22 22 25 15 15 24 27 27 28 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 20 18 20 20 16 20 20 22 25 28 25 28 28 24 25 25 28 31 31 12 30 31 30 31 31 109.4812 110.9576 108.1569 108.9274 110.3307 108.9821 115.4507 117.0843 108.579 109.912 104.1829 106.0921 110.3565 104.4129 105.9751 114.0017 105.6125 115.3477 107.4795 111.3001 101.862 104.0852 104.1695 102.2469 106.0452 103.9869 108.1146 115.7626 117.3416 104.6363 93.4159 100.6711 105.2813 105.1856 109.6962 103.0746 100.0038 119.1235 108.0888 116.6557 105.6424 106.4108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 17 11 11 13 17 21 21 26 5 5 19 17 11 11 13 17 21 21 6 7 8 10 12 15 16 20 25 28 31 6 7 8 10 12 15 16 20 25 28 13 11 29 21 29 23 19 19 23 26 29 13 11 29 21 29 23 19 19 23 26 3 8 1 2 3 1 2 5 1 8 2 3 8 1 2 3 1 2 5 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0456 173.3384 175.1167 177.725 167.9409 174.466 171.9771 178.3474 173.2779 172.6323 184.0873 178.0009 176.7568 186.7546 181.1586 181.0729 184.233 177.3686 188.4066 178.3433 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 14 14 9 9 10 10 18 18 9 9 9 18 18 18 20 20 20 16 16 16 20 20 20 10 10 22 22 28 28 10 10 22 22 25 25 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 24 25 8 30 31 8 30 31 8 20 8 20 8 16 8 16 8 16 22 25 28 22 25 28 22 25 28 12 30 31 12 30 31 15 24 15 24 15 24 27 31 27 31 27 31 8 12 30 8 12 162.1975 32.4288 42.4749 -87.2939 -77.0804 153.1508 117.7795 3.9943 -16.0777 -129.8629 24.3045 -89.2417 157.2646 43.7184 -13.7325 91.6825 -127.753 -22.338 -12.6794 117.2902 -124.4773 98.5444 -131.486 -13.2534 -57.9571 49.425 -174.024 -66.6418 -148.9132 104.7507 -15.3234 -121.6596 97.5298 -8.8064 -11.3253 -134.4178 117.0184 106.2168 -16.8757 -125.4394 -144.6277 92.2798 -16.284 40.5364 -87.4515 149.7262 -64.6012 167.4109 44.5887 -65.9719 29.347 177.0779 -87.6033 46.3189 141.6377 162.8822 48.8554 -77.3859 168.5873 53.562 -60.4648 -170.6825 -66.6328 58.9989 -59.9153 44.1345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334151215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.9479,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.002,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.822,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0542,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; 0.000000 1.390382 0.000000 1.404109 2.285887 0.000000 1.388943 2.276278 2.281871 0.000000 1.493579 2.359007 2.356054 2.348112 0.000000 2.155540 3.148391 2.435177 3.036301 1.032802 0.000000 2.217736 2.511156 3.189376 3.111964 1.068215 1.719083 0.000000 4.774284 4.990296 4.676517 6.044965 3.879970 3.325906 3.581461 0.000000 4.379808 4.199939 3.561479 5.638900 4.761265 4.550312 4.943362 3.883215 0.000000 3.975945 3.222146 3.923073 5.283760 4.195296 4.378413 3.919243 3.662166 2.291165 0.000000 3.470453 3.325482 4.453323 4.329580 2.460228 2.956367 1.392939 3.634344 5.525662 4.035111 0.000000 3.987755 3.881512 4.730049 5.012139 2.900639 3.092867 1.928974 2.834072 5.241409 3.829385 0.985774 0.000000 3.454306 4.465281 3.214836 4.291692 2.517755 1.485112 3.038808 2.983292 4.651766 5.008706 4.023007 3.842932 0.000000 3.518315 4.633516 2.936293 4.257636 2.951291 1.990051 3.678748 3.618404 4.521298 5.262923 4.799270 4.679348 0.963726 0.000000 3.571380 3.031112 4.591319 4.449865 2.941381 3.584162 1.942603 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3.635236 0.000000 7.011206 6.736785 6.804468 8.394912 6.460206 6.625417 5.547832 4.409317 5.795847 3.805605 4.411629 3.802479 7.054018 7.791117 4.058507 6.348785 5.110854 5.636134 5.185523 5.007717 3.189649 3.699147 4.284208 5.115926 3.758270 0.965287 0.000000 5.974147 5.794916 5.546462 7.361872 5.633147 5.766122 4.862437 3.682531 4.286830 2.287581 4.050576 3.498435 6.200443 6.817452 3.599399 5.460199 3.644854 4.223866 4.261284 3.850184 1.780944 2.383957 3.598636 4.265953 2.830618 0.983139 1.547748 0.000000 5.331029 5.617194 5.302735 6.539879 4.291351 4.112841 3.507532 1.805626 5.039811 3.970178 2.746113 1.761612 4.208845 5.058783 3.150933 3.566183 4.181854 4.465579 2.780955 3.106760 4.065448 4.980278 4.477683 4.885668 4.215017 2.722264 3.200310 3.052523 0.000000 6.099636 6.397445 6.168362 7.244662 4.934003 4.709777 4.147062 2.426633 5.942664 4.905868 3.305310 2.358120 4.674855 5.563309 3.823798 4.088461 5.109475 5.397640 3.387585 3.887791 4.945415 5.839049 5.250358 5.700121 5.058336 3.206792 3.540041 3.744674 0.965266 0.000000 5.741617 5.869337 5.588479 7.036882 4.886051 4.807402 4.056320 2.312091 4.924463 3.547353 3.154436 2.240411 4.989670 5.780248 3.271947 4.275853 4.109972 4.536950 3.220017 3.331150 3.477943 4.329341 4.276025 4.823159 3.868624 1.740310 2.256727 2.183884 0.988493 1.564608 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4333,-.5229,.0026;2.1329,-1.841,-.382;1.9163,-.2794,1.3029;3.8133,-.3087,.0164;1.8099,.4011,-.9829;1.709,1.3734,-.6727;.9087,.095,-1.4198;-1.5315,2.2573,.0015;-.578,.3719,3.2389;-1.698,-.996,1.7286;-.3292,-.3186,-2.0804;-1.0564,.3052,-1.8512;1.4579,2.8225,-.2513;2.0693,3.0789,.451;-.5582,-1.1754,-1.6497;.555,2.8063,.1644;-.6267,.2853,2.2779;.2745,.0567,1.9895;-1.0286,2.6117,.765;-.9305,1.8442,1.3643;-2.2651,-1.6716,1.2901;-2.5588,-2.2683,1.9899;-.6356,-2.6817,-.7107;.2779,-2.6021,-.3984;-1.1932,-2.3963,.0451;-4.1331,-.27,-.1799;-4.5202,-.8784,-.8216;-3.5228,-.8196,.3604;-2.3448,1.4046,-1.3667;-2.7554,1.926,-2.0676;-3.0571,.8314,-.9911; 0.5773584 0.3491952 0.2991923 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.60D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -3.41470409e+00 3.78272578e-01 2.32394069e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.006132818 0.005435467 -0.000824736 -0.001283190 -0.001906244 0.008963860 0.006122817 0.006792738 -0.000434902 0.000348812 -0.008949354 -0.006581175 0.000032760 0.000328934 -0.000291150 -0.000160319 -0.003565797 0.001836625 0.003246814 -0.000727324 -0.002304296 -0.002454093 -0.000403432 0.001634017 0.002585904 0.001310687 0.000868557 0.000852812 0.000798022 -0.001299178 -0.002852824 -0.000646606 0.000629526 -0.000045608 0.001111995 0.000277528 -0.001461246 0.001871844 -0.001664949 0.001997045 0.000045805 -0.001847277 -0.000173017 0.000199961 0.000363253 0.000222200 0.000594719 -0.000410751 -0.002529597 0.001688286 0.000382350 0.000181176 -0.004389055 -0.004106598 0.000081705 0.002605416 -0.001107643 0.002522041 -0.001714225 0.001902467 -0.002377638 -0.000262476 0.000287905 0.001768449 -0.000615642 0.002122098 -0.002778178 0.000321072 0.001381533 0.001121261 -0.003175423 -0.000982869 0.002571702 0.002298933 0.000592472 0.000188964 0.002010295 0.000824535 -0.002539751 -0.001027044 0.001889375 0.002153798 -0.001606279 -0.000480259 0.001242026 -0.000340235 -0.001604970 -0.002382225 0.001455948 -0.000343468 -0.000069783 0.000459013 0.000328120 0.008963860 0.002522525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04377180805 -1013.04377313166 -0.000001323613 -1013.04377314116 -0.000000009497 -1013.04377314313 -0.000000001976 -1013.04377314382 -0.000000000684 -1013.04377314376 0.000000000055 -1013.04377314 6 1.009750949802e+03 -4.550097219676e+03 1.452697872898e+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) PT40050.400S Fri Sep 30 00:34:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.070650 -0.474098 -0.468308 -0.396008 -1.046526 0.578143 0.609253 0.376157 0.339550 0.397113 -0.801077 0.412264 -0.760146 0.320987 0.422002 0.446516 -0.618049 0.311260 -0.705452 0.340778 -0.734779 0.344754 -0.663927 0.299809 0.384611 -0.703019 0.303516 0.404552 -0.788810 0.340578 0.457705 -0.00000 -24.65496 -24.65432 -24.64719 -19.16011 -19.14217 -19.13389 -19.13315 -19.13150 -19.12619 -19.12581 -19.12134 -19.11547 -6.87169 -1.20966 -1.16733 -1.16287 -1.06104 -1.03537 -1.02713 -1.02321 -1.02012 -1.01572 -1.00527 -1.00098 -0.99760 -0.59651 -0.57975 -0.55631 -0.54662 -0.54228 -0.54111 -0.53870 -0.53312 -0.53230 -0.52843 -0.52508 -0.51078 -0.50060 -0.43987 -0.43963 -0.43460 -0.42913 -0.42415 -0.41447 -0.40757 -0.40577 -0.40057 -0.39520 -0.39222 -0.38890 -0.37770 -0.37325 -0.36898 -0.33770 -0.33573 -0.33361 -0.33069 -0.32938 -0.32380 -0.32029 -0.31767 -0.00558 0.01931 0.02564 0.03063 0.04864 0.05834 0.06815 0.08301 0.08464 0.10310 0.11072 0.11562 0.12090 0.12221 0.12939 0.13847 0.14319 0.15213 0.15654 0.16484 0.16774 0.17073 0.17657 0.18163 0.18334 0.18991 0.19520 0.20551 0.21193 0.21432 0.21977 0.22386 0.22786 0.23336 0.23854 0.24369 0.24928 0.25384 0.25580 0.26005 0.26551 0.26720 0.27108 0.27676 0.27961 0.28350 0.28958 0.29568 0.29717 0.29845 0.30426 0.30631 0.31253 0.31588 0.31943 0.32779 0.34121 0.34867 0.36416 0.37170 0.37513 0.39076 0.39815 0.40544 0.41313 0.43724 0.45354 0.46364 0.47401 0.48505 0.48922 0.49825 0.50554 0.51652 0.52221 0.53406 0.54260 0.55340 0.55487 0.57362 0.57606 0.58256 0.58645 0.59629 0.60415 0.61639 0.62442 0.64099 0.64659 0.65233 0.65820 0.66639 0.68734 0.70204 0.71454 0.77360 0.94173 0.95122 0.95916 0.96588 0.98550 0.99503 1.00070 1.01072 1.01924 1.02250 1.03723 1.04498 1.04826 1.06043 1.06720 1.07418 1.08634 1.09165 1.09541 1.10530 1.10994 1.11791 1.12207 1.12567 1.12846 1.14445 1.15622 1.17749 1.20441 1.22072 1.24163 1.26095 1.26394 1.27135 1.28468 1.29668 1.30383 1.31349 1.32408 1.32678 1.33223 1.34375 1.35330 1.36074 1.36876 1.37261 1.37727 1.38342 1.39605 1.40033 1.41541 1.41815 1.42065 1.43205 1.43517 1.45152 1.46980 1.47472 1.48923 1.50369 1.50703 1.51174 1.52130 1.56185 1.56852 1.57577 1.59168 1.60825 1.61507 1.62344 1.63202 1.64879 1.65468 1.68242 1.68746 1.70786 1.71794 1.72946 1.74316 1.76113 1.78309 1.82846 1.84327 1.86010 1.89220 1.97914 2.01202 2.01509 2.01958 2.03463 2.04694 2.05187 2.07778 2.11040 2.15019 2.24983 2.25494 2.26670 2.28334 2.30326 2.31522 2.33493 2.34040 2.35629 2.37363 2.39064 2.40852 2.45479 2.46991 2.47995 2.57728 2.60382 2.60653 2.62029 2.63307 2.69349 2.69951 2.71702 2.72111 2.73427 2.75655 2.79043 2.79379 2.80961 2.83787 2.85353 2.85891 2.91955 3.07708 3.07824 3.08558 3.09370 3.10199 3.11313 3.11611 3.13641 3.14324 3.14578 3.14785 3.15951 3.16819 3.18014 3.18436 3.21112 3.23447 3.27484 3.29689 3.30186 3.31015 3.31517 3.31880 3.32089 3.34172 3.36218 3.47434 3.62603 3.67996 3.69148 3.71300 3.72195 3.72474 3.73564 3.74738 3.77572 3.79752 3.80304 3.81152 3.82092 3.83158 3.84036 3.87810 3.89591 3.90452 3.91055 3.92186 3.93226 3.93384 3.93974 3.94870 3.95819 3.96500 3.97312 4.08666 4.23473 4.24580 4.38218 4.64898 4.65353 4.99665 5.00016 5.01298 5.03780 5.05012 5.05530 5.05635 5.06803 5.09681 5.36123 5.38463 5.39532 5.43134 5.44112 5.45658 5.48057 5.51057 5.57461 5.64677 5.65427 5.66433 5.67128 5.67963 5.69654 5.72497 5.75921 5.80549 6.30619 6.32407 6.33258 6.38758 6.42344 6.43983 6.44790 6.61170 6.66244 14.55344 49.87602 49.88808 49.90649 49.91299 49.92624 49.93191 49.93695 49.95457 49.97442 66.82257 66.83712 66.84543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.055277 -0.466726 -0.442523 -0.426757 -0.947373 0.579256 0.605283 0.380786 0.337084 0.392873 -0.817607 0.428732 -0.764474 0.325657 0.404522 0.436437 -0.648910 0.328226 -0.733660 0.355617 -0.728280 0.342427 -0.733524 0.317802 0.415506 -0.736581 0.317579 0.415394 -0.771971 0.342408 0.437521 -0.00000 -3.71085887e+00 3.96256944e-01 2.18823276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4321 1.0072 5.5619 10.9961 -93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120 -8.8828 -7.4345 16.3173 16.0389 8.0542 -10.7120 -113.7169 -5.9528 74.6975 -4.3921 -6.4682 -28.7158 -40.6094 4.7444 24.0878 39.6701 -2682.7931 -1511.5954 -598.8805 201.9851 182.3645 68.5599 -88.7526 -12.5475 -53.6689 -527.8043 -435.8294 -314.3835 -45.7170 43.6808 4.6220 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0437731 3.278E-9 9.285E-6 14.3696682,-20.2521987,5.8825305,-1.6172371,2.5977138,-4.1427764 C01 [X(B1F3H18O9)] 1.0140165 2.9749497 2.9727597 0.000007673 0.000025089 0.000008977 -0.000005462 -0.000002654 0.000000343 -0.000004603 -0.000007434 -0.000005588 0.000002605 0.000002719 -0.000009191 -0.000013681 -0.000007028 -0.000008431 0.000012613 0.000008845 -0.000000778 0.000015145 0.000005677 -0.000011196 -0.000002652 0.000000189 0.000010442 0.000000095 -0.000009399 0.000013000 -0.000000748 -0.000000628 0.000004726 -0.000028366 0.000004044 0.000010079 0.000006934 -0.000010609 -0.000011004 0.000010577 0.000013152 0.000008118 0.000004660 0.000005793 0.000001314 0.000003880 -0.000001922 -0.000004320 -0.000003112 -0.000004743 -0.000011728 0.000006703 -0.000004812 -0.000000652 -0.000003703 0.000009536 -0.000004729 0.000008926 -0.000000153 0.000010987 -0.000001220 -0.000002438 0.000012129 -0.000001629 -0.000031708 -0.000013648 -0.000011037 0.000014295 0.000011529 0.000000574 0.000000543 -0.000011458 -0.000004128 -0.000004978 -0.000002811 -0.000007720 0.000000205 -0.000007417 0.000006198 -0.000015989 -0.000006497 -0.000007412 -0.000003070 -0.000001296 0.000002346 0.000000472 0.000016956 0.000014957 0.000018402 -0.000003596 -0.000002049 -0.000004056 0.000002221 -0.000006364 0.000002662 0.000003520 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6775,-1.8603,-1.5609;.3145,-2.7999,-.5807;1.758,-1.0716,-1.0838;1.0673,-2.4958,-2.7419;-.505,-1.0019,-1.8408;-.3033,-.1145,-2.3137;-1.1575,-.8142,-1.0434;-.6375,2.6197,-.2767;2.8583,1.3343,.7587;1.1896,.5769,2.1898;-2.1121,-.565,.0367;-2.1416,.3979,.2428;-.0703,1.2574,-2.9492;.7573,1.2609,-3.4471;-1.7066,-1.0004,.8228;.0725,1.8669,-2.1769;1.9312,1.0755,.6757;1.9264,.3055,.0802;.2113,2.7768,-.742;.8648,2.2586,-.23;.6554,.2814,2.9629;1.2823,.1478,3.6849;-.7274,-1.9142,1.9903;-.1752,-2.314,1.3021;-.1821,-1.1936,2.3735;-1.376,2.1276,3.2447;-2.058,1.7329,3.8022;-.6486,1.4667,3.2206;-2.1185,2.1172,.6256;-2.9409,2.603,.4863;-1.9221,2.1723,1.5929; Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 9Agua-BF3 CONF81 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6775,-1.8603,-1.5609;.3145,-2.7999,-.5807;1.758,-1.0716,-1.0838;1.0673,-2.4958,-2.7419;-.505,-1.0019,-1.8408;-.3033,-.1145,-2.3137;-1.1575,-.8142,-1.0434;-.6375,2.6197,-.2767;2.8583,1.3343,.7587;1.1896,.5769,2.1898;-2.1121,-.565,.0367;-2.1416,.3979,.2428;-.0703,1.2574,-2.9492;.7573,1.2609,-3.4471;-1.7066,-1.0004,.8228;.0725,1.8669,-2.1769;1.9312,1.0755,.6757;1.9264,.3055,.0802;.2113,2.7768,-.742;.8648,2.2586,-.23;.6554,.2814,2.9629;1.2823,.1478,3.6849;-.7274,-1.9142,1.9903;-.1752,-2.314,1.3021;-.1821,-1.1936,2.3735;-1.376,2.1276,3.2447;-2.058,1.7329,3.8022;-.6486,1.4667,3.2206;-2.1185,2.1172,.6256;-2.9409,2.603,.4863;-1.9221,2.1723,1.5929; Optimization 9Agua-BF3 CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 21 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 20 20 22 25 28 24 25 27 28 31 30 31 1.4055 1.4203 1.3966 1.4878 1.0255 1.0473 1.5299 1.4628 0.9806 1.8056 0.9661 1.7582 0.9851 0.9851 0.9859 1.7616 0.9658 0.9941 1.7767 1.7048 0.9734 1.8323 0.9786 0.9654 1.7957 1.7809 0.9687 0.9816 0.9653 0.9831 1.7403 0.9653 0.9885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 10 22 22 25 15 15 24 27 27 28 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 20 18 20 20 16 20 20 22 25 28 25 28 28 24 25 25 28 31 31 12 30 31 30 31 31 109.4812 110.9576 108.1569 108.9274 110.3307 108.9821 115.4507 117.0843 108.579 109.912 104.1829 106.0921 110.3565 104.4129 105.9751 114.0017 105.6125 115.3477 107.4795 111.3001 101.862 104.0852 104.1695 102.2469 106.0452 103.9869 108.1146 115.7626 117.3416 104.6363 93.4159 100.6711 105.2813 105.1856 109.6962 103.0746 100.0038 119.1235 108.0888 116.6557 105.6424 106.4108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 17 11 11 13 17 21 21 26 5 5 19 17 11 11 13 17 21 21 26 6 7 8 10 12 15 16 20 25 28 31 6 7 8 10 12 15 16 20 25 28 31 13 11 29 21 29 23 19 19 23 26 29 13 11 29 21 29 23 19 19 23 26 29 3 8 1 2 3 1 2 5 1 8 2 3 8 1 2 3 1 2 5 1 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0456 173.3384 175.1167 177.725 167.9409 174.466 171.9771 178.3474 173.2779 172.6323 184.0873 178.0009 176.7568 186.7546 181.1586 181.0729 184.233 177.3686 188.4066 178.3433 183.8719 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 6 6 14 14 9 9 10 10 18 18 9 9 9 18 18 18 20 20 20 16 16 16 20 20 20 10 10 22 22 28 28 10 10 22 22 25 25 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 24 25 8 30 31 8 30 31 8 20 8 20 8 16 8 16 8 16 22 25 28 22 25 28 22 25 28 12 30 31 12 30 31 15 24 15 24 15 24 27 31 27 31 27 31 8 12 30 8 12 30 162.1975 32.4288 42.4749 -87.2939 -77.0804 153.1508 117.7795 3.9943 -16.0777 -129.8629 24.3045 -89.2417 157.2646 43.7184 -13.7325 91.6825 -127.753 -22.338 -12.6794 117.2902 -124.4773 98.5444 -131.486 -13.2534 -57.9571 49.425 -174.024 -66.6418 -148.9132 104.7507 -15.3234 -121.6596 97.5298 -8.8064 -11.3253 -134.4178 117.0184 106.2168 -16.8757 -125.4394 -144.6277 92.2798 -16.284 40.5364 -87.4515 149.7262 -64.6012 167.4109 44.5887 -65.9719 29.347 177.0779 -87.6033 46.3189 141.6377 162.8822 48.8554 -77.3859 168.5873 53.562 -60.4648 -170.6825 -66.6328 58.9989 -59.9153 44.1345 169.7661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00096 0.00121 0.00138 0.00162 0.00181 0.00202 0.00250 0.00276 0.00323 0.00348 0.00403 0.00447 0.00537 0.00559 0.00600 0.00630 0.00659 0.00699 0.00761 0.00794 0.00943 0.00973 0.01032 0.01073 0.01138 0.01228 0.01254 0.01284 0.01325 0.01376 0.01424 0.01458 0.01481 0.01574 0.01643 0.01689 0.01750 0.01825 0.01850 0.01943 0.02003 0.02208 0.02296 0.02523 0.02657 0.02942 0.03883 0.04397 0.04545 0.04653 0.04965 0.05295 0.05486 0.05873 0.06107 0.06619 0.06700 0.09087 0.09562 0.10655 0.14618 0.18392 0.20303 0.25526 0.27927 0.29094 0.32717 0.34502 0.38473 0.40390 0.41336 0.42036 0.43624 0.43901 0.44494 0.45626 0.46263 0.47029 0.48363 0.50715 0.52011 0.52452 0.52601 0.52638 0.52656 0.52691 Angle between quadratic step and forces= 59.48 degrees. 1 2 3 0.00089960 0.00000102 0.00000000 0.00000099 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65602 2.68389 2.63922 2.81157 1.93795 1.97914 2.89100 2.76435 1.85309 3.41214 1.82568 3.32242 1.86150 1.86158 1.86315 3.32896 1.82517 1.87859 3.35751 3.22156 1.83953 3.46248 1.84936 1.82441 3.39334 3.36550 1.83067 1.85491 1.82413 1.85786 3.28871 1.82409 1.86798 1.91081 1.93657 1.88769 1.90114 1.92563 1.90210 2.01499 2.04351 1.89506 1.91833 1.81834 1.85166 1.92608 1.82235 1.84961 1.98971 1.84329 2.01320 1.87587 1.94255 1.77783 1.81663 1.81810 1.78455 1.85084 1.81491 1.88696 2.02044 2.04800 1.82625 1.63041 1.75704 1.83751 1.83584 1.91456 1.79899 1.74540 2.07910 1.88651 2.03603 1.84381 1.85722 3.16911 3.15984 3.02533 3.05636 3.10189 2.93112 3.04501 3.00157 3.11275 3.02427 3.01300 3.21293 3.10670 3.08499 3.25948 3.16181 3.16032 3.21547 3.09567 3.28832 3.11268 3.20917 2.83088 0.56599 0.74133 -1.52357 -1.34531 2.67299 2.05564 0.06971 -0.28061 -2.26653 0.42419 -1.55756 2.74479 0.76303 -0.23968 1.60016 -2.22971 -0.38987 -0.22130 2.04710 -2.17254 1.71992 -2.29486 -0.23132 -1.01154 0.86263 -3.03729 -1.16312 -2.59903 1.82824 -0.26744 -2.12336 1.70222 -0.15370 -0.19766 -2.34603 2.04236 1.85383 -0.29454 -2.18933 -2.52423 1.61059 -0.28421 0.70749 -1.52632 2.61322 -1.12750 2.92187 0.77822 -1.15143 0.51220 3.09059 -1.52897 0.80842 2.47204 2.84283 0.85269 -1.35064 2.94240 0.93483 -1.05531 -2.97897 -1.16296 1.02972 -1.04572 0.77029 2.96298 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00048 0.00070 0.00042 0.00090 0.00013 0.00003 0.00051 -0.00027 -0.00058 -0.00006 -0.00230 -0.00179 -0.00029 0.00023 -0.00023 -0.00019 -0.00178 -0.00174 -0.00032 -0.00028 0.00065 0.00074 -0.00062 0.00081 0.00089 -0.00047 2.65602 2.68378 2.63923 2.81168 1.93806 1.97883 2.89069 2.76548 1.85311 3.41146 1.82568 3.32242 1.86150 1.86152 1.86317 3.32990 1.82517 1.87853 3.35734 3.22200 1.83951 3.46247 1.84934 1.82441 3.39321 3.36516 1.83066 1.85488 1.82413 1.85790 3.28853 1.82409 1.86799 1.91086 1.93657 1.88770 1.90116 1.92563 1.90202 2.01472 2.04327 1.89501 1.91768 1.81793 1.85155 1.92607 1.82252 1.84964 1.98942 1.84331 2.01472 1.87642 1.94145 1.77711 1.81642 1.81823 1.78490 1.85088 1.81497 1.88733 2.02339 2.04509 1.82595 1.63076 1.75765 1.83757 1.83590 1.91440 1.79932 1.74570 2.08022 1.88635 2.03499 1.84344 1.85722 3.16906 3.15979 3.02537 3.05592 3.10211 2.93151 3.04506 3.00128 3.11263 3.02436 3.01280 3.21269 3.10682 3.08541 3.25926 3.16192 3.16043 3.21548 3.09636 3.28859 3.11259 3.20954 2.83018 0.56589 0.74055 -1.52373 -1.34605 2.67284 2.05549 0.07022 -0.28003 -2.26530 0.42482 -1.55706 2.74485 0.76296 -0.23974 1.60028 -2.22893 -0.38890 -0.22222 2.04725 -2.17332 1.71826 -2.29546 -0.23284 -1.01145 0.86292 -3.03728 -1.16291 -2.59953 1.82785 -0.26787 -2.12367 1.70168 -0.15412 -0.19280 -2.34458 2.04403 1.85883 -0.29295 -2.18753 -2.52034 1.61107 -0.28351 0.70791 -1.52542 2.61334 -1.12748 2.92238 0.77795 -1.15200 0.51214 3.08829 -1.53075 0.80813 2.47227 2.84260 0.85249 -1.35242 2.94066 0.93452 -1.05559 -2.97832 -1.16222 1.02910 -1.04491 0.77119 2.96250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.006841 0.000899 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.560772e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1074.6241916913 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) -0.0326432042 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405505 0.000000 1.420251 2.307377 0.000000 1.396614 2.308717 2.292258 0.000000 1.487818 2.343571 2.387266 2.348596 0.000000 2.139313 3.255207 2.584151 2.780739 1.025521 0.000000 2.174715 2.514668 2.927141 3.265329 1.047316 1.683143 0.000000 4.842398 5.510944 4.473897 5.928869 3.947085 3.425895 3.556689 0.000000 4.510184 5.035523 3.223961 5.489182 4.850413 4.640525 4.897978 3.865861 0.000000 4.502194 4.454670 3.709094 5.811863 4.648583 4.794566 4.230490 3.687054 2.325143 0.000000 3.465848 3.356219 4.060805 4.642968 2.509696 2.999795 1.462832 3.523456 5.369674 4.103732 0.000000 4.037345 4.115349 4.373384 5.251548 2.996515 3.190198 2.022841 2.732885 5.112928 3.862548 0.985108 0.000000 3.493882 4.713826 3.499589 3.927325 2.553823 1.529852 3.017646 3.052828 4.725614 5.334754 4.050394 3.901033 0.000000 3.647757 4.990246 3.468013 3.834839 3.048545 2.073954 3.708182 3.720639 4.701945 5.694634 4.868669 4.771136 0.965840 0.000000 3.479266 3.048343 3.955231 4.757899 2.922079 3.548457 1.954151 3.931561 5.127690 3.569908 0.985935 1.575098 4.690798 5.423687 0.000000 3.825915 4.938159 3.559613 4.510181 2.945514 2.021335 3.160086 2.163688 4.081973 4.688264 3.947931 3.593743 0.994108 1.565120 4.514950 0.000000 3.897861 4.383082 2.781421 5.018025 4.072248 3.917360 4.008295 3.144757 0.966110 1.758150 4.409975 4.151416 4.144772 4.290656 4.191036 3.495497 0.000000 2.990607 3.560710 1.811041 4.068113 3.363191 3.298321 3.467948 3.472226 1.545043 2.250954 4.131477 4.072293 3.751086 3.836867 3.931342 3.312059 0.973438 0.000000 4.731931 5.580025 4.161728 5.703754 3.999857 3.330893 3.854894 0.980615 3.367471 3.793668 4.143926 3.487880 2.694374 3.148607 4.516041 1.704776 2.803987 3.118528 0.000000 4.332671 5.100428 3.552130 5.380996 3.886066 3.367190 3.767417 1.545698 2.409610 2.964565 4.111594 3.567042 3.044840 3.370009 4.282678 2.138178 1.832264 2.244555 0.978642 0.000000 5.005205 4.708243 4.407090 6.358225 5.105754 5.377582 4.531806 4.199324 3.289330 0.985063 4.115633 3.903330 6.035948 6.485205 3.435446 5.410307 2.736708 3.150515 4.488976 3.761325 0.000000 5.649460 5.274525 4.945096 6.952567 5.920230 6.210147 5.406887 5.048765 3.529030 1.558247 5.033836 4.861448 6.860928 7.237386 4.294585 6.227338 3.215124 3.665144 5.258931 4.467205 0.965438 0.000000 3.819382 2.912025 4.041992 5.094408 3.944493 4.684336 3.255438 5.069852 4.992684 3.149646 2.748514 3.224791 5.906771 6.469222 1.776716 5.683482 4.211298 3.951989 5.509301 4.987662 2.771080 3.341032 0.000000 3.021493 2.005137 3.312592 4.234442 3.421694 4.234129 2.952151 5.200706 4.775675 3.317807 2.900335 3.513271 5.553343 6.016964 2.073717 5.444658 4.039566 3.573684 5.499460 4.933269 3.191279 3.723228 0.968749 0.000000 4.081989 3.399077 3.966343 5.424360 4.230969 4.811314 3.573537 4.666060 4.271019 2.247194 3.095301 3.303397 5.861005 6.386403 2.183136 5.489765 3.535174 3.457165 5.062160 4.448766 1.795680 2.379822 0.981576 1.550227 0.000000 6.573741 6.463076 6.228432 7.948880 6.034427 6.088782 5.204766 3.631499 4.973818 3.177967 4.252435 3.548167 6.389572 7.076880 3.969824 5.617817 4.317881 4.923388 4.339903 4.136568 2.759465 3.343653 4.281383 4.994341 3.635236 0.000000 7.011206 6.736785 6.804468 8.394912 6.460206 6.625417 5.547832 4.409317 5.795847 3.805605 4.411629 3.802479 7.054018 7.791117 4.058507 6.348785 5.110854 5.636134 5.185523 5.007717 3.189649 3.699147 4.284208 5.115926 3.758270 0.965287 0.000000 5.974147 5.794916 5.546462 7.361872 5.633147 5.766122 4.862437 3.682531 4.286830 2.287581 4.050576 3.498435 6.200443 6.817452 3.599399 5.460199 3.644854 4.223866 4.261284 3.850184 1.780944 2.383957 3.598636 4.265953 2.830618 0.983139 1.547748 0.000000 5.331029 5.617194 5.302735 6.539879 4.291351 4.112841 3.507532 1.805626 5.039811 3.970178 2.746113 1.761612 4.208845 5.058783 3.150933 3.566183 4.181854 4.465579 2.780955 3.106760 4.065448 4.980278 4.477683 4.885668 4.215017 2.722264 3.200310 3.052523 0.000000 6.099636 6.397445 6.168362 7.244662 4.934003 4.709777 4.147062 2.426633 5.942664 4.905868 3.305310 2.358120 4.674855 5.563309 3.823798 4.088461 5.109475 5.397640 3.387585 3.887791 4.945415 5.839049 5.250358 5.700121 5.058336 3.206792 3.540041 3.744674 0.965266 0.000000 5.741617 5.869337 5.588479 7.036882 4.886051 4.807402 4.056320 2.312091 4.924463 3.547353 3.154436 2.240411 4.989670 5.780248 3.271947 4.275853 4.109972 4.536950 3.220017 3.331150 3.477943 4.329341 4.276025 4.823159 3.868624 1.740310 2.256727 2.183884 0.988493 1.564608 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4333,-.5229,.0026;2.1329,-1.841,-.382;1.9163,-.2794,1.3029;3.8133,-.3087,.0164;1.8099,.4011,-.9829;1.709,1.3734,-.6727;.9087,.095,-1.4198;-1.5315,2.2573,.0015;-.578,.3719,3.2389;-1.698,-.996,1.7286;-.3292,-.3186,-2.0804;-1.0564,.3052,-1.8512;1.4579,2.8225,-.2513;2.0693,3.0789,.451;-.5582,-1.1754,-1.6497;.555,2.8063,.1644;-.6267,.2853,2.2779;.2745,.0567,1.9895;-1.0286,2.6117,.765;-.9305,1.8442,1.3643;-2.2651,-1.6716,1.2901;-2.5588,-2.2683,1.9899;-.6356,-2.6817,-.7107;.2779,-2.6021,-.3984;-1.1932,-2.3963,.0451;-4.1331,-.27,-.1799;-4.5202,-.8784,-.8216;-3.5228,-.8196,.3604;-2.3448,1.4046,-1.3667;-2.7554,1.926,-2.0676;-3.0571,.8314,-.9911; 0.5773584 0.3491952 0.2991923 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04377314380 -1013.04377314 1 1.009750947473e+03 -4.550097213394e+03 1.452697868945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.44D+01 1.33D+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= 1.69D+00 1.53D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.00D-02 2.53D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.47D-07 3.08D-05. 61 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.63D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.56D-13 4.25D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 4.08D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.333 1.703 117.368 1.073 -0.021 111.885 112.495 1.874 109.052 1.580 0.047 105.960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10119.600S Fri Sep 30 00:55:21 2022 -24.65496 -24.65432 -24.64719 -19.16011 -19.14217 -19.13389 -19.13315 -19.13150 -19.12619 -19.12581 -19.12134 -19.11547 -6.87169 -1.20966 -1.16733 -1.16287 -1.06104 -1.03537 -1.02713 -1.02321 -1.02012 -1.01572 -1.00527 -1.00098 -0.99760 -0.59651 -0.57975 -0.55631 -0.54662 -0.54228 -0.54111 -0.53870 -0.53312 -0.53230 -0.52843 -0.52508 -0.51078 -0.50060 -0.43987 -0.43963 -0.43460 -0.42913 -0.42415 -0.41447 -0.40757 -0.40577 -0.40057 -0.39520 -0.39222 -0.38890 -0.37770 -0.37325 -0.36898 -0.33770 -0.33573 -0.33361 -0.33069 -0.32938 -0.32380 -0.32029 -0.31767 -0.00558 0.01931 0.02564 0.03063 0.04864 0.05834 0.06815 0.08301 0.08464 0.10310 0.11072 0.11562 0.12090 0.12221 0.12939 0.13847 0.14319 0.15213 0.15654 0.16484 0.16774 0.17073 0.17657 0.18163 0.18334 0.18991 0.19520 0.20551 0.21193 0.21432 0.21977 0.22386 0.22786 0.23336 0.23854 0.24369 0.24928 0.25384 0.25580 0.26005 0.26551 0.26720 0.27108 0.27676 0.27961 0.28350 0.28958 0.29568 0.29717 0.29845 0.30426 0.30631 0.31253 0.31588 0.31943 0.32779 0.34121 0.34867 0.36416 0.37170 0.37513 0.39076 0.39815 0.40544 0.41313 0.43724 0.45354 0.46364 0.47401 0.48505 0.48922 0.49825 0.50554 0.51652 0.52221 0.53406 0.54260 0.55340 0.55487 0.57362 0.57606 0.58256 0.58645 0.59629 0.60415 0.61639 0.62442 0.64099 0.64659 0.65233 0.65820 0.66639 0.68734 0.70204 0.71454 0.77360 0.94173 0.95122 0.95916 0.96588 0.98550 0.99503 1.00070 1.01072 1.01924 1.02250 1.03723 1.04498 1.04826 1.06043 1.06720 1.07418 1.08634 1.09165 1.09541 1.10530 1.10994 1.11791 1.12207 1.12567 1.12846 1.14445 1.15622 1.17749 1.20441 1.22072 1.24163 1.26095 1.26394 1.27135 1.28468 1.29668 1.30383 1.31349 1.32408 1.32678 1.33223 1.34375 1.35330 1.36074 1.36876 1.37261 1.37727 1.38342 1.39605 1.40033 1.41541 1.41815 1.42065 1.43205 1.43517 1.45152 1.46980 1.47472 1.48923 1.50369 1.50703 1.51174 1.52130 1.56185 1.56852 1.57577 1.59168 1.60825 1.61507 1.62344 1.63202 1.64879 1.65468 1.68242 1.68746 1.70786 1.71794 1.72946 1.74316 1.76113 1.78309 1.82846 1.84327 1.86010 1.89220 1.97914 2.01202 2.01509 2.01958 2.03463 2.04694 2.05187 2.07778 2.11040 2.15019 2.24983 2.25494 2.26670 2.28334 2.30326 2.31522 2.33493 2.34040 2.35629 2.37363 2.39064 2.40852 2.45479 2.46991 2.47995 2.57728 2.60382 2.60653 2.62029 2.63307 2.69349 2.69951 2.71702 2.72111 2.73427 2.75655 2.79043 2.79379 2.80961 2.83787 2.85353 2.85891 2.91955 3.07708 3.07824 3.08558 3.09370 3.10199 3.11313 3.11611 3.13641 3.14324 3.14578 3.14785 3.15951 3.16819 3.18014 3.18436 3.21112 3.23447 3.27484 3.29689 3.30186 3.31015 3.31517 3.31880 3.32089 3.34172 3.36218 3.47434 3.62604 3.67996 3.69148 3.71300 3.72195 3.72474 3.73564 3.74738 3.77572 3.79752 3.80304 3.81152 3.82092 3.83158 3.84036 3.87810 3.89591 3.90452 3.91055 3.92186 3.93226 3.93384 3.93974 3.94870 3.95819 3.96500 3.97312 4.08666 4.23473 4.24580 4.38218 4.64898 4.65353 4.99665 5.00016 5.01298 5.03780 5.05012 5.05530 5.05635 5.06803 5.09681 5.36123 5.38463 5.39532 5.43134 5.44112 5.45658 5.48057 5.51057 5.57461 5.64677 5.65427 5.66433 5.67128 5.67963 5.69654 5.72497 5.75921 5.80549 6.30619 6.32407 6.33258 6.38758 6.42344 6.43983 6.44790 6.61170 6.66244 14.55344 49.87602 49.88808 49.90649 49.91299 49.92624 49.93191 49.93695 49.95457 49.97442 66.82257 66.83712 66.84543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.055277 -0.466726 -0.442523 -0.426757 -0.947373 0.579256 0.605283 0.380786 0.337084 0.392873 -0.817607 0.428732 -0.764474 0.325656 0.404522 0.436437 -0.648910 0.328226 -0.733660 0.355617 -0.728280 0.342427 -0.733524 0.317802 0.415506 -0.736581 0.317579 0.415394 -0.771971 0.342408 0.437521 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.055277 -0.466726 -0.442523 -0.426757 0.237167 0.015646 -0.002380 0.016400 0.002743 0.007020 -0.000216 -0.003609 0.007958 0.00000 -3.71085878e+00 3.96257008e-01 2.18823281e+00 1.20333420e+02 1.70344546e+00 1.17368038e+02 1.07266529e+00 -2.14924687e-02 1.11885098e+02 -12.8790 -0.0007 -0.0006 0.0004 3.5371 14.2044 28.3686 32.4328 39.4339 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 27.5432 32.2162 39.3584 48.2304 52.6716 61.6226 69.1599 74.9461 86.1825 93.4214 103.5788 113.9695 151.0177 172.0395 183.8674 196.4694 203.0586 209.6247 226.6193 241.5866 245.0247 260.1142 267.0539 275.4536 280.7839 286.6432 310.7044 323.4049 331.5370 347.4512 361.9764 391.7830 409.4122 423.9892 459.8553 484.1357 489.8791 494.9398 498.1652 512.0585 520.2889 548.6958 576.5950 613.2404 686.4313 710.1874 738.0614 741.4262 751.3183 768.8635 793.0128 806.8231 830.2962 857.5319 939.5572 978.5864 1020.0974 1041.7818 1110.8146 1326.5471 1594.7918 1607.5169 1615.0159 1625.1126 1631.6171 1631.9510 1652.3476 1653.7281 1757.4366 2220.8759 2631.3519 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1074.6241916913 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) -0.0326432042 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405505 0.000000 1.420251 2.307377 0.000000 1.396614 2.308717 2.292258 0.000000 1.487818 2.343571 2.387266 2.348596 0.000000 2.139313 3.255207 2.584151 2.780739 1.025521 0.000000 2.174715 2.514668 2.927141 3.265329 1.047316 1.683143 0.000000 4.842398 5.510944 4.473897 5.928869 3.947085 3.425895 3.556689 0.000000 4.510184 5.035523 3.223961 5.489182 4.850413 4.640525 4.897978 3.865861 0.000000 4.502194 4.454670 3.709094 5.811863 4.648583 4.794566 4.230490 3.687054 2.325143 0.000000 3.465848 3.356219 4.060805 4.642968 2.509696 2.999795 1.462832 3.523456 5.369674 4.103732 0.000000 4.037345 4.115349 4.373384 5.251548 2.996515 3.190198 2.022841 2.732885 5.112928 3.862548 0.985108 0.000000 3.493882 4.713826 3.499589 3.927325 2.553823 1.529852 3.017646 3.052828 4.725614 5.334754 4.050394 3.901033 0.000000 3.647757 4.990246 3.468013 3.834839 3.048545 2.073954 3.708182 3.720639 4.701945 5.694634 4.868669 4.771136 0.965840 0.000000 3.479266 3.048343 3.955231 4.757899 2.922079 3.548457 1.954151 3.931561 5.127690 3.569908 0.985935 1.575098 4.690798 5.423687 0.000000 3.825915 4.938159 3.559613 4.510181 2.945514 2.021335 3.160086 2.163688 4.081973 4.688264 3.947931 3.593743 0.994108 1.565120 4.514950 0.000000 3.897861 4.383082 2.781421 5.018025 4.072248 3.917360 4.008295 3.144757 0.966110 1.758150 4.409975 4.151416 4.144772 4.290656 4.191036 3.495497 0.000000 2.990607 3.560710 1.811041 4.068113 3.363191 3.298321 3.467948 3.472226 1.545043 2.250954 4.131477 4.072293 3.751086 3.836867 3.931342 3.312059 0.973438 0.000000 4.731931 5.580025 4.161728 5.703754 3.999857 3.330893 3.854894 0.980615 3.367471 3.793668 4.143926 3.487880 2.694374 3.148607 4.516041 1.704776 2.803987 3.118528 0.000000 4.332671 5.100428 3.552130 5.380996 3.886066 3.367190 3.767417 1.545698 2.409610 2.964565 4.111594 3.567042 3.044840 3.370009 4.282678 2.138178 1.832264 2.244555 0.978642 0.000000 5.005205 4.708243 4.407090 6.358225 5.105754 5.377582 4.531806 4.199324 3.289330 0.985063 4.115633 3.903330 6.035948 6.485205 3.435446 5.410307 2.736708 3.150515 4.488976 3.761325 0.000000 5.649460 5.274525 4.945096 6.952567 5.920230 6.210147 5.406887 5.048765 3.529030 1.558247 5.033836 4.861448 6.860928 7.237386 4.294585 6.227338 3.215124 3.665144 5.258931 4.467205 0.965438 0.000000 3.819382 2.912025 4.041992 5.094408 3.944493 4.684336 3.255438 5.069852 4.992684 3.149646 2.748514 3.224791 5.906771 6.469222 1.776716 5.683482 4.211298 3.951989 5.509301 4.987662 2.771080 3.341032 0.000000 3.021493 2.005137 3.312592 4.234442 3.421694 4.234129 2.952151 5.200706 4.775675 3.317807 2.900335 3.513271 5.553343 6.016964 2.073717 5.444658 4.039566 3.573684 5.499460 4.933269 3.191279 3.723228 0.968749 0.000000 4.081989 3.399077 3.966343 5.424360 4.230969 4.811314 3.573537 4.666060 4.271019 2.247194 3.095301 3.303397 5.861005 6.386403 2.183136 5.489765 3.535174 3.457165 5.062160 4.448766 1.795680 2.379822 0.981576 1.550227 0.000000 6.573741 6.463076 6.228432 7.948880 6.034427 6.088782 5.204766 3.631499 4.973818 3.177967 4.252435 3.548167 6.389572 7.076880 3.969824 5.617817 4.317881 4.923388 4.339903 4.136568 2.759465 3.343653 4.281383 4.994341 3.635236 0.000000 7.011206 6.736785 6.804468 8.394912 6.460206 6.625417 5.547832 4.409317 5.795847 3.805605 4.411629 3.802479 7.054018 7.791117 4.058507 6.348785 5.110854 5.636134 5.185523 5.007717 3.189649 3.699147 4.284208 5.115926 3.758270 0.965287 0.000000 5.974147 5.794916 5.546462 7.361872 5.633147 5.766122 4.862437 3.682531 4.286830 2.287581 4.050576 3.498435 6.200443 6.817452 3.599399 5.460199 3.644854 4.223866 4.261284 3.850184 1.780944 2.383957 3.598636 4.265953 2.830618 0.983139 1.547748 0.000000 5.331029 5.617194 5.302735 6.539879 4.291351 4.112841 3.507532 1.805626 5.039811 3.970178 2.746113 1.761612 4.208845 5.058783 3.150933 3.566183 4.181854 4.465579 2.780955 3.106760 4.065448 4.980278 4.477683 4.885668 4.215017 2.722264 3.200310 3.052523 0.000000 6.099636 6.397445 6.168362 7.244662 4.934003 4.709777 4.147062 2.426633 5.942664 4.905868 3.305310 2.358120 4.674855 5.563309 3.823798 4.088461 5.109475 5.397640 3.387585 3.887791 4.945415 5.839049 5.250358 5.700121 5.058336 3.206792 3.540041 3.744674 0.965266 0.000000 5.741617 5.869337 5.588479 7.036882 4.886051 4.807402 4.056320 2.312091 4.924463 3.547353 3.154436 2.240411 4.989670 5.780248 3.271947 4.275853 4.109972 4.536950 3.220017 3.331150 3.477943 4.329341 4.276025 4.823159 3.868624 1.740310 2.256727 2.183884 0.988493 1.564608 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4333,-.5229,.0026;2.1329,-1.841,-.382;1.9163,-.2794,1.3029;3.8133,-.3087,.0164;1.8099,.4011,-.9829;1.709,1.3734,-.6727;.9087,.095,-1.4198;-1.5315,2.2573,.0015;-.578,.3719,3.2389;-1.698,-.996,1.7286;-.3292,-.3186,-2.0804;-1.0564,.3052,-1.8512;1.4579,2.8225,-.2513;2.0693,3.0789,.451;-.5582,-1.1754,-1.6497;.555,2.8063,.1644;-.6267,.2853,2.2779;.2745,.0567,1.9895;-1.0286,2.6117,.765;-.9305,1.8442,1.3643;-2.2651,-1.6716,1.2901;-2.5588,-2.2683,1.9899;-.6356,-2.6817,-.7107;.2779,-2.6021,-.3984;-1.1932,-2.3963,.0451;-4.1331,-.27,-.1799;-4.5202,-.8784,-.8216;-3.5228,-.8196,.3604;-2.3448,1.4046,-1.3667;-2.7554,1.926,-2.0676;-3.0571,.8314,-.9911; 0.5773584 0.3491952 0.2991923 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04377314382 -1013.04377314 1 1.009750950698e+03 -4.550097214455e+03 1.452697866782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.055277 -0.466726 -0.442523 -0.426757 -0.947373 0.579256 0.605283 0.380786 0.337084 0.392873 -0.817607 0.428732 -0.764474 0.325657 0.404522 0.436437 -0.648910 0.328226 -0.733660 0.355617 -0.728280 0.342427 -0.733524 0.317802 0.415506 -0.736581 0.317579 0.415394 -0.771971 0.342408 0.437521 0.00000 -9.4321 1.0072 5.5619 10.9961 -93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120 -8.8828 -7.4345 16.3173 16.0389 8.0542 -10.7120 -113.7169 -5.9528 74.6975 -4.3921 -6.4682 -28.7158 -40.6094 4.7444 24.0878 39.6701 -2682.7931 -1511.5954 -598.8805 201.9851 182.3645 68.5599 -88.7526 -12.5475 -53.6689 -527.8042 -435.8294 -314.3835 -45.7170 43.6808 4.6220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0437731 RMSD=6.109e-10 Dipole=1.0140164,2.9749497,2.9727598 Quadrupole=14.3696681,-20.2521987,5.8825305,-1.6172374,2.5977134,-4.1427765 PG=C01 [X(B1F3H18O9)] 0 0.6775299527 -1.860327148 -1.5608925296 0 0.3144601807 -2.7999010498 -0.5806755962 0 1.7580421467 -1.071640101 -1.0838402791 0 1.067328147 -2.4957908618 -2.7418980685 0 -0.5049599275 -1.0018574074 -1.8408004202 0 -0.3033086376 -0.1145067742 -2.3137049068 0 -1.1574789528 -0.8142372513 -1.0433740528 0 -0.6374531623 2.6196917342 -0.276731755 0 2.8583263551 1.3342675306 0.7586865607 0 1.1895573872 0.5769342419 2.1897521324 0 -2.1120880101 -0.5649565249 0.036652798 0 -2.1415808513 0.3978951662 0.2427697924 0 -0.0702832392 1.2574379439 -2.9492474631 0 0.7573416754 1.260879161 -3.4471149138 0 -1.7065749905 -1.0004223124 0.8227809508 0 0.0724836373 1.8668741665 -2.1769422373 0 1.9312114686 1.0755481684 0.6756762831 0 1.9264168367 0.3054933694 0.0802141811 0 0.2113120703 2.776836696 -0.7420358308 0 0.8647509396 2.2586123444 -0.2299803423 0 0.6554490718 0.281403003 2.9628875508 0 1.2823162955 0.1478070153 3.6848709304 0 -0.7274349388 -1.914174224 1.9902837907 0 -0.1751781379 -2.3139732823 1.3020626663 0 -0.1820652919 -1.1935966965 2.3734694273 0 -1.3759810701 2.1276268557 3.2446650434 0 -2.057959973 1.7328857593 3.8022156138 0 -0.6485588496 1.4666870589 3.2206236652 0 -2.1185143045 2.1172410817 0.6256466005 0 -2.9409334197 2.6029909387 0.4863198513 0 -1.9220705917 2.1723021085 1.5928573909 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6775,-1.8603,-1.5609;.3145,-2.7999,-.5807;1.758,-1.0716,-1.0838;1.0673,-2.4958,-2.7419;-.505,-1.0019,-1.8408;-.3033,-.1145,-2.3137;-1.1575,-.8142,-1.0434;-.6375,2.6197,-.2767;2.8583,1.3343,.7587;1.1896,.5769,2.1898;-2.1121,-.565,.0367;-2.1416,.3979,.2428;-.0703,1.2574,-2.9492;.7573,1.2609,-3.4471;-1.7066,-1.0004,.8228;.0725,1.8669,-2.1769;1.9312,1.0755,.6757;1.9264,.3055,.0802;.2113,2.7768,-.742;.8648,2.2586,-.23;.6554,.2814,2.9629;1.2823,.1478,3.6849;-.7274,-1.9142,1.9903;-.1752,-2.314,1.3021;-.1821,-1.1936,2.3735;-1.376,2.1276,3.2447;-2.058,1.7329,3.8022;-.6486,1.4667,3.2206;-2.1185,2.1172,.6256;-2.9409,2.603,.4863;-1.9221,2.1723,1.5929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1074.6241916913 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) -0.0326432042 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405505 0.000000 1.420251 2.307377 0.000000 1.396614 2.308717 2.292258 0.000000 1.487818 2.343571 2.387266 2.348596 0.000000 2.139313 3.255207 2.584151 2.780739 1.025521 0.000000 2.174715 2.514668 2.927141 3.265329 1.047316 1.683143 0.000000 4.842398 5.510944 4.473897 5.928869 3.947085 3.425895 3.556689 0.000000 4.510184 5.035523 3.223961 5.489182 4.850413 4.640525 4.897978 3.865861 0.000000 4.502194 4.454670 3.709094 5.811863 4.648583 4.794566 4.230490 3.687054 2.325143 0.000000 3.465848 3.356219 4.060805 4.642968 2.509696 2.999795 1.462832 3.523456 5.369674 4.103732 0.000000 4.037345 4.115349 4.373384 5.251548 2.996515 3.190198 2.022841 2.732885 5.112928 3.862548 0.985108 0.000000 3.493882 4.713826 3.499589 3.927325 2.553823 1.529852 3.017646 3.052828 4.725614 5.334754 4.050394 3.901033 0.000000 3.647757 4.990246 3.468013 3.834839 3.048545 2.073954 3.708182 3.720639 4.701945 5.694634 4.868669 4.771136 0.965840 0.000000 3.479266 3.048343 3.955231 4.757899 2.922079 3.548457 1.954151 3.931561 5.127690 3.569908 0.985935 1.575098 4.690798 5.423687 0.000000 3.825915 4.938159 3.559613 4.510181 2.945514 2.021335 3.160086 2.163688 4.081973 4.688264 3.947931 3.593743 0.994108 1.565120 4.514950 0.000000 3.897861 4.383082 2.781421 5.018025 4.072248 3.917360 4.008295 3.144757 0.966110 1.758150 4.409975 4.151416 4.144772 4.290656 4.191036 3.495497 0.000000 2.990607 3.560710 1.811041 4.068113 3.363191 3.298321 3.467948 3.472226 1.545043 2.250954 4.131477 4.072293 3.751086 3.836867 3.931342 3.312059 0.973438 0.000000 4.731931 5.580025 4.161728 5.703754 3.999857 3.330893 3.854894 0.980615 3.367471 3.793668 4.143926 3.487880 2.694374 3.148607 4.516041 1.704776 2.803987 3.118528 0.000000 4.332671 5.100428 3.552130 5.380996 3.886066 3.367190 3.767417 1.545698 2.409610 2.964565 4.111594 3.567042 3.044840 3.370009 4.282678 2.138178 1.832264 2.244555 0.978642 0.000000 5.005205 4.708243 4.407090 6.358225 5.105754 5.377582 4.531806 4.199324 3.289330 0.985063 4.115633 3.903330 6.035948 6.485205 3.435446 5.410307 2.736708 3.150515 4.488976 3.761325 0.000000 5.649460 5.274525 4.945096 6.952567 5.920230 6.210147 5.406887 5.048765 3.529030 1.558247 5.033836 4.861448 6.860928 7.237386 4.294585 6.227338 3.215124 3.665144 5.258931 4.467205 0.965438 0.000000 3.819382 2.912025 4.041992 5.094408 3.944493 4.684336 3.255438 5.069852 4.992684 3.149646 2.748514 3.224791 5.906771 6.469222 1.776716 5.683482 4.211298 3.951989 5.509301 4.987662 2.771080 3.341032 0.000000 3.021493 2.005137 3.312592 4.234442 3.421694 4.234129 2.952151 5.200706 4.775675 3.317807 2.900335 3.513271 5.553343 6.016964 2.073717 5.444658 4.039566 3.573684 5.499460 4.933269 3.191279 3.723228 0.968749 0.000000 4.081989 3.399077 3.966343 5.424360 4.230969 4.811314 3.573537 4.666060 4.271019 2.247194 3.095301 3.303397 5.861005 6.386403 2.183136 5.489765 3.535174 3.457165 5.062160 4.448766 1.795680 2.379822 0.981576 1.550227 0.000000 6.573741 6.463076 6.228432 7.948880 6.034427 6.088782 5.204766 3.631499 4.973818 3.177967 4.252435 3.548167 6.389572 7.076880 3.969824 5.617817 4.317881 4.923388 4.339903 4.136568 2.759465 3.343653 4.281383 4.994341 3.635236 0.000000 7.011206 6.736785 6.804468 8.394912 6.460206 6.625417 5.547832 4.409317 5.795847 3.805605 4.411629 3.802479 7.054018 7.791117 4.058507 6.348785 5.110854 5.636134 5.185523 5.007717 3.189649 3.699147 4.284208 5.115926 3.758270 0.965287 0.000000 5.974147 5.794916 5.546462 7.361872 5.633147 5.766122 4.862437 3.682531 4.286830 2.287581 4.050576 3.498435 6.200443 6.817452 3.599399 5.460199 3.644854 4.223866 4.261284 3.850184 1.780944 2.383957 3.598636 4.265953 2.830618 0.983139 1.547748 0.000000 5.331029 5.617194 5.302735 6.539879 4.291351 4.112841 3.507532 1.805626 5.039811 3.970178 2.746113 1.761612 4.208845 5.058783 3.150933 3.566183 4.181854 4.465579 2.780955 3.106760 4.065448 4.980278 4.477683 4.885668 4.215017 2.722264 3.200310 3.052523 0.000000 6.099636 6.397445 6.168362 7.244662 4.934003 4.709777 4.147062 2.426633 5.942664 4.905868 3.305310 2.358120 4.674855 5.563309 3.823798 4.088461 5.109475 5.397640 3.387585 3.887791 4.945415 5.839049 5.250358 5.700121 5.058336 3.206792 3.540041 3.744674 0.965266 0.000000 5.741617 5.869337 5.588479 7.036882 4.886051 4.807402 4.056320 2.312091 4.924463 3.547353 3.154436 2.240411 4.989670 5.780248 3.271947 4.275853 4.109972 4.536950 3.220017 3.331150 3.477943 4.329341 4.276025 4.823159 3.868624 1.740310 2.256727 2.183884 0.988493 1.564608 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4333,-.5229,.0026;2.1329,-1.841,-.382;1.9163,-.2794,1.3029;3.8133,-.3087,.0164;1.8099,.4011,-.9829;1.709,1.3734,-.6727;.9087,.095,-1.4198;-1.5315,2.2573,.0015;-.578,.3719,3.2389;-1.698,-.996,1.7286;-.3292,-.3186,-2.0804;-1.0564,.3052,-1.8512;1.4579,2.8225,-.2513;2.0693,3.0789,.451;-.5582,-1.1754,-1.6497;.555,2.8063,.1644;-.6267,.2853,2.2779;.2745,.0567,1.9895;-1.0286,2.6117,.765;-.9305,1.8442,1.3643;-2.2651,-1.6716,1.2901;-2.5588,-2.2683,1.9899;-.6356,-2.6817,-.7107;.2779,-2.6021,-.3984;-1.1932,-2.3963,.0451;-4.1331,-.27,-.1799;-4.5202,-.8784,-.8216;-3.5228,-.8196,.3604;-2.3448,1.4046,-1.3667;-2.7554,1.926,-2.0676;-3.0571,.8314,-.9911; 0.5773584 0.3491952 0.2991923 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04377314382 -1013.04377314 1 1.009750950698e+03 -4.550097214455e+03 1.452697866782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7043 160.93 0.0257 0.000 61 62 0.68544 61 64 0.11742 -1012.76064412 2 Singlet-A 7.7637 159.70 0.0355 0.000 60 62 0.67512 60 63 -0.10361 3 Singlet-A 7.8753 157.43 0.0113 0.000 57 62 -0.11950 59 62 0.63577 59 63 -0.19526 4 Singlet-A 7.9832 155.31 0.0172 0.000 56 62 -0.11896 57 62 0.24247 57 63 -0.10043 58 62 0.59531 58 63 -0.10999 59 62 0.13187 5 Singlet-A 8.0513 153.99 0.1110 0.000 57 62 0.58981 58 62 -0.27810 6 Singlet-A 8.1068 152.94 0.0284 0.000 54 62 -0.45190 54 65 -0.10628 55 62 0.14398 56 62 0.45245 57 62 0.15333 7 Singlet-A 8.1490 152.15 0.0176 0.000 54 62 -0.30381 55 62 0.42597 56 62 -0.41039 8 Singlet-A 8.2003 151.20 0.1815 0.000 54 62 0.39110 55 62 0.47477 56 62 0.22986 56 63 -0.12073 9 Singlet-A 8.5498 145.01 0.0087 0.000 61 63 0.66629 61 64 0.15804 10 Singlet-A 8.6332 143.61 0.0116 0.000 60 62 0.10214 60 63 0.65925 61 64 -0.10882 11 Singlet-A 8.6633 143.11 0.0137 0.000 59 62 0.24308 59 63 0.53621 59 65 0.17243 59 66 -0.20031 60 63 -0.12715 61 64 -0.14978 12 Singlet-A 8.6989 142.53 0.0087 0.000 59 63 0.16740 60 62 0.11251 60 64 0.37195 61 64 0.48639 61 65 -0.14170 13 Singlet-A 8.7217 142.16 0.0108 0.000 60 63 -0.12552 60 64 0.52788 61 62 0.11209 61 64 -0.27625 61 65 0.24973 14 Singlet-A 8.8228 140.53 0.0044 0.000 57 63 0.10547 58 62 0.12706 58 63 0.22236 60 64 -0.14193 60 65 0.12238 61 63 -0.12493 61 64 0.26130 61 65 0.49208 15 Singlet-A 8.8294 140.42 0.0042 0.000 53 62 0.12014 55 62 0.16785 55 63 -0.19213 55 64 -0.13867 57 63 -0.27516 58 63 0.46870 58 64 0.12495 59 63 0.10050 61 65 -0.14920 16 Singlet-A 8.8596 139.94 0.0117 0.000 55 63 0.12614 57 63 0.35641 58 62 0.12680 58 63 0.27649 58 65 0.10186 59 64 -0.14367 59 65 0.11028 60 65 0.17964 61 65 -0.32767 17 Singlet-A 8.8824 139.58 0.0099 0.000 55 63 0.13077 57 62 -0.10661 57 63 -0.31938 58 63 -0.10918 60 65 0.54369 18 Singlet-A 8.9103 139.15 0.0112 0.000 55 63 -0.33056 55 64 -0.10570 56 62 -0.10725 56 63 0.13656 57 63 0.29154 58 63 -0.10254 58 64 0.16777 58 65 -0.10288 59 64 0.17164 60 65 0.34855 19 Singlet-A 8.9335 138.79 0.0426 0.000 53 62 -0.12064 55 62 0.12029 56 62 0.10633 56 63 0.56202 58 63 -0.11085 58 65 0.10851 59 64 -0.13981 59 65 0.10407 20 Singlet-A 8.9625 138.34 0.0277 0.000 55 63 0.28028 55 64 0.12153 56 63 0.17983 59 63 0.14739 59 64 0.44843 59 65 -0.23128 PT6272.900S Fri Sep 30 01:08:44 2022 -24.65496 -24.65432 -24.64719 -19.16011 -19.14217 -19.13389 -19.13315 -19.13150 -19.12619 -19.12581 -19.12134 -19.11547 -6.87169 -1.20966 -1.16733 -1.16287 -1.06104 -1.03537 -1.02713 -1.02321 -1.02012 -1.01572 -1.00527 -1.00098 -0.99760 -0.59651 -0.57975 -0.55631 -0.54662 -0.54228 -0.54111 -0.53870 -0.53312 -0.53230 -0.52843 -0.52508 -0.51078 -0.50060 -0.43987 -0.43963 -0.43460 -0.42913 -0.42415 -0.41447 -0.40757 -0.40577 -0.40057 -0.39520 -0.39222 -0.38890 -0.37770 -0.37325 -0.36898 -0.33770 -0.33573 -0.33361 -0.33069 -0.32938 -0.32380 -0.32029 -0.31767 -0.00558 0.01931 0.02564 0.03063 0.04864 0.05834 0.06815 0.08301 0.08464 0.10310 0.11072 0.11562 0.12090 0.12221 0.12939 0.13847 0.14319 0.15213 0.15654 0.16484 0.16774 0.17073 0.17657 0.18163 0.18334 0.18991 0.19520 0.20551 0.21193 0.21432 0.21977 0.22386 0.22786 0.23336 0.23854 0.24369 0.24928 0.25384 0.25580 0.26005 0.26551 0.26720 0.27108 0.27676 0.27961 0.28350 0.28958 0.29568 0.29717 0.29845 0.30426 0.30631 0.31253 0.31588 0.31943 0.32779 0.34121 0.34867 0.36416 0.37170 0.37513 0.39076 0.39815 0.40544 0.41313 0.43724 0.45354 0.46364 0.47401 0.48505 0.48922 0.49825 0.50554 0.51652 0.52221 0.53406 0.54260 0.55340 0.55487 0.57362 0.57606 0.58256 0.58645 0.59629 0.60415 0.61639 0.62442 0.64099 0.64659 0.65233 0.65820 0.66639 0.68734 0.70204 0.71454 0.77360 0.94173 0.95122 0.95916 0.96588 0.98550 0.99503 1.00070 1.01072 1.01924 1.02250 1.03723 1.04498 1.04826 1.06043 1.06720 1.07418 1.08634 1.09165 1.09541 1.10530 1.10994 1.11791 1.12207 1.12567 1.12846 1.14445 1.15622 1.17749 1.20441 1.22072 1.24163 1.26095 1.26394 1.27135 1.28468 1.29668 1.30383 1.31349 1.32408 1.32678 1.33223 1.34375 1.35330 1.36074 1.36876 1.37261 1.37727 1.38342 1.39605 1.40033 1.41541 1.41815 1.42065 1.43205 1.43517 1.45152 1.46980 1.47472 1.48923 1.50369 1.50703 1.51174 1.52130 1.56185 1.56852 1.57577 1.59168 1.60825 1.61507 1.62344 1.63202 1.64879 1.65468 1.68242 1.68746 1.70786 1.71794 1.72946 1.74316 1.76113 1.78309 1.82846 1.84327 1.86010 1.89220 1.97914 2.01202 2.01509 2.01958 2.03463 2.04694 2.05187 2.07778 2.11040 2.15019 2.24983 2.25494 2.26670 2.28334 2.30326 2.31522 2.33493 2.34040 2.35629 2.37363 2.39064 2.40852 2.45479 2.46991 2.47995 2.57728 2.60382 2.60653 2.62029 2.63307 2.69349 2.69951 2.71702 2.72111 2.73427 2.75655 2.79043 2.79379 2.80961 2.83787 2.85353 2.85891 2.91955 3.07708 3.07824 3.08558 3.09370 3.10199 3.11313 3.11611 3.13641 3.14324 3.14578 3.14785 3.15951 3.16819 3.18014 3.18436 3.21112 3.23447 3.27484 3.29689 3.30186 3.31015 3.31517 3.31880 3.32089 3.34172 3.36218 3.47434 3.62603 3.67996 3.69148 3.71300 3.72195 3.72474 3.73564 3.74738 3.77572 3.79752 3.80304 3.81152 3.82092 3.83158 3.84036 3.87810 3.89591 3.90452 3.91055 3.92186 3.93226 3.93384 3.93974 3.94870 3.95819 3.96500 3.97312 4.08666 4.23473 4.24580 4.38218 4.64898 4.65353 4.99665 5.00016 5.01298 5.03780 5.05012 5.05530 5.05635 5.06803 5.09681 5.36123 5.38463 5.39532 5.43134 5.44112 5.45658 5.48057 5.51057 5.57461 5.64677 5.65427 5.66433 5.67128 5.67963 5.69654 5.72497 5.75921 5.80549 6.30619 6.32407 6.33258 6.38758 6.42344 6.43983 6.44790 6.61170 6.66244 14.55344 49.87602 49.88808 49.90649 49.91299 49.92624 49.93191 49.93695 49.95457 49.97442 66.82257 66.83712 66.84543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.055277 -0.466726 -0.442523 -0.426757 -0.947373 0.579256 0.605283 0.380786 0.337084 0.392873 -0.817607 0.428732 -0.764474 0.325657 0.404522 0.436437 -0.648910 0.328226 -0.733660 0.355617 -0.728280 0.342427 -0.733524 0.317802 0.415506 -0.736581 0.317579 0.415394 -0.771971 0.342408 0.437521 -0.00000 -9.4321 1.0072 5.5619 10.9961 -93.1408 -91.6924 -67.9406 16.0389 8.0542 -10.7120 -8.8828 -7.4345 16.3173 16.0389 8.0542 -10.7120 -113.7169 -5.9528 74.6975 -4.3921 -6.4682 -28.7158 -40.6094 4.7444 24.0878 39.6701 -2682.7931 -1511.5954 -598.8805 201.9851 182.3645 68.5599 -88.7526 -12.5475 -53.6689 -527.8042 -435.8294 -314.3835 -45.7170 43.6808 4.6220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0437731 RMSD=6.108e-10 PG=C01 [X(B1F3H18O9)] 0 0.6775299527 -1.860327148 -1.5608925296 0 0.3144601807 -2.7999010498 -0.5806755962 0 1.7580421467 -1.071640101 -1.0838402791 0 1.067328147 -2.4957908618 -2.7418980685 0 -0.5049599275 -1.0018574074 -1.8408004202 0 -0.3033086376 -0.1145067742 -2.3137049068 0 -1.1574789528 -0.8142372513 -1.0433740528 0 -0.6374531623 2.6196917342 -0.276731755 0 2.8583263551 1.3342675306 0.7586865607 0 1.1895573872 0.5769342419 2.1897521324 0 -2.1120880101 -0.5649565249 0.036652798 0 -2.1415808513 0.3978951662 0.2427697924 0 -0.0702832392 1.2574379439 -2.9492474631 0 0.7573416754 1.260879161 -3.4471149138 0 -1.7065749905 -1.0004223124 0.8227809508 0 0.0724836373 1.8668741665 -2.1769422373 0 1.9312114686 1.0755481684 0.6756762831 0 1.9264168367 0.3054933694 0.0802141811 0 0.2113120703 2.776836696 -0.7420358308 0 0.8647509396 2.2586123444 -0.2299803423 0 0.6554490718 0.281403003 2.9628875508 0 1.2823162955 0.1478070153 3.6848709304 0 -0.7274349388 -1.914174224 1.9902837907 0 -0.1751781379 -2.3139732823 1.3020626663 0 -0.1820652919 -1.1935966965 2.3734694273 0 -1.3759810701 2.1276268557 3.2446650434 0 -2.057959973 1.7328857593 3.8022156138 0 -0.6485588496 1.4666870589 3.2206236652 0 -2.1185143045 2.1172410817 0.6256466005 0 -2.9409334197 2.6029909387 0.4863198513 0 -1.9220705917 2.1723021085 1.5928573909 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6775,-1.8603,-1.5609;.3145,-2.7999,-.5807;1.758,-1.0716,-1.0838;1.0673,-2.4958,-2.7419;-.505,-1.0019,-1.8408;-.3033,-.1145,-2.3137;-1.1575,-.8142,-1.0434;-.6375,2.6197,-.2767;2.8583,1.3343,.7587;1.1896,.5769,2.1898;-2.1121,-.565,.0367;-2.1416,.3979,.2428;-.0703,1.2574,-2.9492;.7573,1.2609,-3.4471;-1.7066,-1.0004,.8228;.0725,1.8669,-2.1769;1.9312,1.0755,.6757;1.9264,.3055,.0802;.2113,2.7768,-.742;.8648,2.2586,-.23;.6554,.2814,2.9629;1.2823,.1478,3.6849;-.7274,-1.9142,1.9903;-.1752,-2.314,1.3021;-.1821,-1.1936,2.3735;-1.376,2.1276,3.2447;-2.058,1.7329,3.8022;-.6486,1.4667,3.2206;-2.1185,2.1172,.6256;-2.9409,2.603,.4863;-1.9221,2.1723,1.5929; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF81 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1074.6241916913 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) -0.0326432042 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405505 0.000000 1.420251 2.307377 0.000000 1.396614 2.308717 2.292258 0.000000 1.487818 2.343571 2.387266 2.348596 0.000000 2.139313 3.255207 2.584151 2.780739 1.025521 0.000000 2.174715 2.514668 2.927141 3.265329 1.047316 1.683143 0.000000 4.842398 5.510944 4.473897 5.928869 3.947085 3.425895 3.556689 0.000000 4.510184 5.035523 3.223961 5.489182 4.850413 4.640525 4.897978 3.865861 0.000000 4.502194 4.454670 3.709094 5.811863 4.648583 4.794566 4.230490 3.687054 2.325143 0.000000 3.465848 3.356219 4.060805 4.642968 2.509696 2.999795 1.462832 3.523456 5.369674 4.103732 0.000000 4.037345 4.115349 4.373384 5.251548 2.996515 3.190198 2.022841 2.732885 5.112928 3.862548 0.985108 0.000000 3.493882 4.713826 3.499589 3.927325 2.553823 1.529852 3.017646 3.052828 4.725614 5.334754 4.050394 3.901033 0.000000 3.647757 4.990246 3.468013 3.834839 3.048545 2.073954 3.708182 3.720639 4.701945 5.694634 4.868669 4.771136 0.965840 0.000000 3.479266 3.048343 3.955231 4.757899 2.922079 3.548457 1.954151 3.931561 5.127690 3.569908 0.985935 1.575098 4.690798 5.423687 0.000000 3.825915 4.938159 3.559613 4.510181 2.945514 2.021335 3.160086 2.163688 4.081973 4.688264 3.947931 3.593743 0.994108 1.565120 4.514950 0.000000 3.897861 4.383082 2.781421 5.018025 4.072248 3.917360 4.008295 3.144757 0.966110 1.758150 4.409975 4.151416 4.144772 4.290656 4.191036 3.495497 0.000000 2.990607 3.560710 1.811041 4.068113 3.363191 3.298321 3.467948 3.472226 1.545043 2.250954 4.131477 4.072293 3.751086 3.836867 3.931342 3.312059 0.973438 0.000000 4.731931 5.580025 4.161728 5.703754 3.999857 3.330893 3.854894 0.980615 3.367471 3.793668 4.143926 3.487880 2.694374 3.148607 4.516041 1.704776 2.803987 3.118528 0.000000 4.332671 5.100428 3.552130 5.380996 3.886066 3.367190 3.767417 1.545698 2.409610 2.964565 4.111594 3.567042 3.044840 3.370009 4.282678 2.138178 1.832264 2.244555 0.978642 0.000000 5.005205 4.708243 4.407090 6.358225 5.105754 5.377582 4.531806 4.199324 3.289330 0.985063 4.115633 3.903330 6.035948 6.485205 3.435446 5.410307 2.736708 3.150515 4.488976 3.761325 0.000000 5.649460 5.274525 4.945096 6.952567 5.920230 6.210147 5.406887 5.048765 3.529030 1.558247 5.033836 4.861448 6.860928 7.237386 4.294585 6.227338 3.215124 3.665144 5.258931 4.467205 0.965438 0.000000 3.819382 2.912025 4.041992 5.094408 3.944493 4.684336 3.255438 5.069852 4.992684 3.149646 2.748514 3.224791 5.906771 6.469222 1.776716 5.683482 4.211298 3.951989 5.509301 4.987662 2.771080 3.341032 0.000000 3.021493 2.005137 3.312592 4.234442 3.421694 4.234129 2.952151 5.200706 4.775675 3.317807 2.900335 3.513271 5.553343 6.016964 2.073717 5.444658 4.039566 3.573684 5.499460 4.933269 3.191279 3.723228 0.968749 0.000000 4.081989 3.399077 3.966343 5.424360 4.230969 4.811314 3.573537 4.666060 4.271019 2.247194 3.095301 3.303397 5.861005 6.386403 2.183136 5.489765 3.535174 3.457165 5.062160 4.448766 1.795680 2.379822 0.981576 1.550227 0.000000 6.573741 6.463076 6.228432 7.948880 6.034427 6.088782 5.204766 3.631499 4.973818 3.177967 4.252435 3.548167 6.389572 7.076880 3.969824 5.617817 4.317881 4.923388 4.339903 4.136568 2.759465 3.343653 4.281383 4.994341 3.635236 0.000000 7.011206 6.736785 6.804468 8.394912 6.460206 6.625417 5.547832 4.409317 5.795847 3.805605 4.411629 3.802479 7.054018 7.791117 4.058507 6.348785 5.110854 5.636134 5.185523 5.007717 3.189649 3.699147 4.284208 5.115926 3.758270 0.965287 0.000000 5.974147 5.794916 5.546462 7.361872 5.633147 5.766122 4.862437 3.682531 4.286830 2.287581 4.050576 3.498435 6.200443 6.817452 3.599399 5.460199 3.644854 4.223866 4.261284 3.850184 1.780944 2.383957 3.598636 4.265953 2.830618 0.983139 1.547748 0.000000 5.331029 5.617194 5.302735 6.539879 4.291351 4.112841 3.507532 1.805626 5.039811 3.970178 2.746113 1.761612 4.208845 5.058783 3.150933 3.566183 4.181854 4.465579 2.780955 3.106760 4.065448 4.980278 4.477683 4.885668 4.215017 2.722264 3.200310 3.052523 0.000000 6.099636 6.397445 6.168362 7.244662 4.934003 4.709777 4.147062 2.426633 5.942664 4.905868 3.305310 2.358120 4.674855 5.563309 3.823798 4.088461 5.109475 5.397640 3.387585 3.887791 4.945415 5.839049 5.250358 5.700121 5.058336 3.206792 3.540041 3.744674 0.965266 0.000000 5.741617 5.869337 5.588479 7.036882 4.886051 4.807402 4.056320 2.312091 4.924463 3.547353 3.154436 2.240411 4.989670 5.780248 3.271947 4.275853 4.109972 4.536950 3.220017 3.331150 3.477943 4.329341 4.276025 4.823159 3.868624 1.740310 2.256727 2.183884 0.988493 1.564608 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4333,-.5229,.0026;2.1329,-1.841,-.382;1.9163,-.2794,1.3029;3.8133,-.3087,.0164;1.8099,.4011,-.9829;1.709,1.3734,-.6727;.9087,.095,-1.4198;-1.5315,2.2573,.0015;-.578,.3719,3.2389;-1.698,-.996,1.7286;-.3292,-.3186,-2.0804;-1.0564,.3052,-1.8512;1.4579,2.8225,-.2513;2.0693,3.0789,.451;-.5582,-1.1754,-1.6497;.555,2.8063,.1644;-.6267,.2853,2.2779;.2745,.0567,1.9895;-1.0286,2.6117,.765;-.9305,1.8442,1.3643;-2.2651,-1.6716,1.2901;-2.5588,-2.2683,1.9899;-.6356,-2.6817,-.7107;.2779,-2.6021,-.3984;-1.1932,-2.3963,.0451;-4.1331,-.27,-.1799;-4.5202,-.8784,-.8216;-3.5228,-.8196,.3604;-2.3448,1.4046,-1.3667;-2.7554,1.926,-2.0676;-3.0571,.8314,-.9911; 0.5773584 0.3491952 0.2991923 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= 5.05D-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= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05076156315 -1013.08980840906 -0.039046845909 -1013.08998181256 -0.000173403503 -1013.09013823011 -0.000156417549 -1013.09014825616 -0.000010026054 -1013.09014916700 -0.000000910833 -1013.09014920360 -0.000000036602 -1013.09014921506 -0.000000011458 -1013.09014921503 0.000000000030 -1013.09014921513 -0.000000000106 -1013.09014922 10 1.009622512596e+03 -4.550402252106e+03 1.453084966462e+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. PT3361.600S Fri Sep 30 01:16:11 2022 -24.65303 -24.65223 -24.64528 -19.15803 -19.14180 -19.13363 -19.13272 -19.13116 -19.12606 -19.12542 -19.12116 -19.11546 -6.86108 -1.20574 -1.16417 -1.15967 -1.05878 -1.03443 -1.02616 -1.02217 -1.01913 -1.01449 -1.00425 -0.99974 -0.99661 -0.59301 -0.57749 -0.55436 -0.54541 -0.54094 -0.54004 -0.53745 -0.53169 -0.53106 -0.52695 -0.52362 -0.50784 -0.49782 -0.43950 -0.43895 -0.43448 -0.42807 -0.42278 -0.41398 -0.40720 -0.40562 -0.40009 -0.39480 -0.39192 -0.38859 -0.37695 -0.37329 -0.36846 -0.33778 -0.33573 -0.33370 -0.33073 -0.32944 -0.32400 -0.32048 -0.31790 -0.00624 0.01859 0.02501 0.02943 0.04765 0.05663 0.06644 0.08097 0.08287 0.10034 0.10952 0.11373 0.11833 0.11996 0.12714 0.13624 0.14096 0.14896 0.15427 0.16228 0.16526 0.16740 0.17244 0.17836 0.17987 0.18665 0.18984 0.20212 0.20833 0.20885 0.21554 0.21654 0.22303 0.22777 0.23025 0.23793 0.24033 0.24740 0.24908 0.25437 0.25807 0.26283 0.26693 0.26854 0.27689 0.27700 0.28388 0.28556 0.28866 0.29199 0.29681 0.29922 0.30044 0.30430 0.31404 0.31777 0.32852 0.34027 0.35355 0.36221 0.37273 0.37575 0.38793 0.39635 0.39737 0.41125 0.42134 0.43761 0.44500 0.44518 0.45910 0.46549 0.46963 0.47761 0.48212 0.49456 0.49649 0.49882 0.51345 0.52414 0.53273 0.53412 0.54321 0.55287 0.55516 0.56619 0.56943 0.57268 0.58052 0.58635 0.59188 0.59797 0.60388 0.61798 0.62068 0.62399 0.63436 0.64061 0.65762 0.66623 0.67250 0.67643 0.68687 0.69974 0.70426 0.70564 0.71796 0.72427 0.72543 0.75702 0.77039 0.78756 0.79639 0.80100 0.80747 0.82041 0.82898 0.84135 0.84543 0.85541 0.86578 0.87109 0.88186 0.88938 0.89640 0.90062 0.90464 0.90907 0.91575 0.92311 0.92762 0.94365 0.94839 0.95235 0.95908 0.96800 0.97592 0.98449 0.98715 0.99181 0.99640 1.00382 1.01282 1.01774 1.02219 1.03137 1.03586 1.04010 1.05524 1.05946 1.06482 1.06728 1.07263 1.08142 1.08427 1.08864 1.10196 1.10318 1.11377 1.11553 1.13103 1.13730 1.14067 1.15181 1.15807 1.16658 1.16986 1.18121 1.18775 1.19813 1.20630 1.20803 1.21614 1.22924 1.23559 1.24409 1.25655 1.26746 1.27048 1.27766 1.28686 1.29211 1.30211 1.30605 1.31647 1.32301 1.32902 1.33444 1.34311 1.35075 1.35518 1.37043 1.37391 1.38017 1.38500 1.39599 1.39858 1.40763 1.41774 1.42512 1.43663 1.44797 1.45594 1.47017 1.47392 1.50247 1.51497 1.51885 1.52218 1.53385 1.54923 1.55231 1.56097 1.56523 1.57261 1.57598 1.58153 1.59687 1.60676 1.61225 1.62530 1.63287 1.64047 1.65036 1.65123 1.66776 1.68351 1.69980 1.71530 1.72670 1.73839 1.74516 1.75045 1.77523 1.78997 1.81229 1.82261 1.84722 1.86023 1.88200 1.89107 1.89708 1.91914 1.93831 1.96656 2.00537 2.04061 2.04872 2.05916 2.07544 2.09916 2.11512 2.16086 2.18422 2.20149 2.21379 2.22531 2.24434 2.24858 2.26168 2.27715 2.29794 2.31000 2.32748 2.34106 2.36460 2.42464 2.43314 2.54609 2.56627 2.62336 2.64463 2.70538 2.71171 2.73543 2.74962 2.76403 2.77742 2.79717 2.80062 2.80981 2.81992 2.83591 2.85735 2.86865 2.87913 2.88330 2.90364 2.94274 2.97033 2.99162 2.99946 3.06775 3.08648 3.11446 3.13760 3.15877 3.17947 3.19039 3.20326 3.21163 3.22843 3.24179 3.25749 3.27588 3.27971 3.29458 3.30547 3.31405 3.32756 3.34663 3.34755 3.36198 3.37779 3.39652 3.41327 3.41474 3.42397 3.43227 3.44593 3.45034 3.45685 3.47032 3.47566 3.48357 3.50570 3.51479 3.52331 3.52457 3.53777 3.54204 3.56709 3.57937 3.59917 3.60297 3.60896 3.63316 3.64262 3.69155 3.69908 3.77230 3.78327 3.82257 3.84373 3.85627 3.86485 3.90477 3.97188 4.00342 4.01768 4.02752 4.03865 4.04617 4.05994 4.10471 4.10583 4.11562 4.14365 4.14858 4.16468 4.17970 4.18832 4.19912 4.20893 4.22559 4.24657 4.26506 4.28487 4.32754 4.33620 4.34564 4.35520 4.37658 4.40214 4.42178 4.45029 4.46072 4.62564 4.63238 4.63557 4.64368 4.65057 4.65544 4.66411 4.67081 4.67469 4.68152 4.71607 4.72277 4.73610 4.74788 4.75333 4.76260 4.77858 4.78383 4.82114 4.82769 4.83894 4.84763 4.85582 4.88304 4.88524 4.89472 4.90043 4.90627 4.94744 4.95248 4.99009 5.01540 5.02674 5.03335 5.05244 5.06059 5.06190 5.10148 5.11160 5.13195 5.15813 5.15946 5.17338 5.18361 5.19476 5.20522 5.21825 5.22722 5.24653 5.26478 5.27206 5.28000 5.28380 5.29489 5.30120 5.30627 5.30951 5.31592 5.33051 5.34225 5.35251 5.36547 5.36882 5.38592 5.40029 5.40934 5.41586 5.42170 5.42848 5.43596 5.43960 5.45545 5.47299 5.47616 5.49346 5.50758 5.52642 5.55453 5.56674 5.57522 5.57671 5.58059 5.58538 5.59082 5.59935 5.60615 5.61623 5.62500 5.64419 5.67150 5.67468 5.69041 5.70397 5.71596 5.72254 5.73184 5.74476 5.76459 5.77229 5.79342 5.81308 5.81415 5.85682 5.89703 5.91414 5.93486 5.94876 5.96768 5.98303 6.09371 6.41930 6.43091 6.48854 6.49567 6.51558 6.58360 6.64167 6.64357 6.64792 6.65031 6.66293 6.70893 6.72410 6.73572 6.75308 6.77871 6.86918 6.88484 6.91244 6.92860 6.94932 6.95187 6.95985 6.96358 6.97568 6.98332 7.00481 7.00602 7.01840 7.02646 7.03740 7.05138 7.07339 7.09218 7.11951 7.12865 7.15187 7.16341 7.18395 7.21563 7.35968 7.36970 7.39634 7.43658 7.44533 7.65458 8.04068 8.05455 14.37326 14.38196 14.38967 14.39198 14.39845 14.40112 14.40394 14.41013 14.41433 14.42340 14.42954 14.43281 14.44071 14.44303 14.44976 14.45281 14.45588 14.45777 14.46098 14.46551 14.46862 14.48204 14.49116 14.49830 14.50001 14.52292 14.59436 14.66597 14.67057 14.67539 14.68588 14.68983 14.69457 14.71176 14.71615 14.76959 14.93341 15.03751 15.03920 15.05090 15.05769 15.06474 15.06901 15.08058 15.08212 15.98485 19.32935 19.34127 19.35752 19.36277 19.36883 19.38428 19.38953 19.40191 19.44201 19.45295 19.50740 19.56872 19.57249 19.61653 19.67347 50.00670 50.02140 50.02982 50.03563 50.05014 50.06493 50.09161 50.10247 50.13224 66.98063 67.06716 67.07243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.336132 -0.422870 -0.548246 -0.527218 -1.215921 0.685726 0.744058 0.440071 0.305802 0.470942 -0.966840 0.486728 -0.851798 0.296349 0.463305 0.532478 -0.722282 0.425808 -0.870264 0.417825 -0.772541 0.303766 -0.817893 0.336760 0.470927 -0.807165 0.297019 0.494800 -0.781924 0.299757 0.496711 -0.00000 -9.3874 1.1408 5.2909 10.8359 -92.2365 -90.4052 -67.3899 15.7195 7.6688 -10.3537 -8.8926 -7.0614 15.9540 15.7195 7.6688 -10.3537 -113.4279 -4.7645 72.4152 -4.9058 -5.4673 -28.0664 -39.8146 4.8570 22.4858 38.5206 -2661.5107 -1492.1907 -595.0968 195.4704 178.2377 68.2238 -84.7926 -13.1596 -51.8976 -524.7324 -434.9864 -311.1233 -45.2302 42.3425 4.5445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF81water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0901492 RMSD=2.168e-09 Dipole=0.9133979,2.9812584,2.9073281 Quadrupole=13.9422377,-19.7131227,5.770885,-1.4160505,2.6256467,-4.1577289 PG=C01 [X(B1F3H18O9)] 0 0.6775299527 -1.860327148 -1.5608925296 0 0.3144601807 -2.7999010498 -0.5806755962 0 1.7580421467 -1.071640101 -1.0838402791 0 1.067328147 -2.4957908618 -2.7418980685 0 -0.5049599275 -1.0018574074 -1.8408004202 0 -0.3033086376 -0.1145067742 -2.3137049068 0 -1.1574789528 -0.8142372513 -1.0433740528 0 -0.6374531623 2.6196917342 -0.276731755 0 2.8583263551 1.3342675306 0.7586865607 0 1.1895573872 0.5769342419 2.1897521324 0 -2.1120880101 -0.5649565249 0.036652798 0 -2.1415808513 0.3978951662 0.2427697924 0 -0.0702832392 1.2574379439 -2.9492474631 0 0.7573416754 1.260879161 -3.4471149138 0 -1.7065749905 -1.0004223124 0.8227809508 0 0.0724836373 1.8668741665 -2.1769422373 0 1.9312114686 1.0755481684 0.6756762831 0 1.9264168367 0.3054933694 0.0802141811 0 0.2113120703 2.776836696 -0.7420358308 0 0.8647509396 2.2586123444 -0.2299803423 0 0.6554490718 0.281403003 2.9628875508 0 1.2823162955 0.1478070153 3.6848709304 0 -0.7274349388 -1.914174224 1.9902837907 0 -0.1751781379 -2.3139732823 1.3020626663 0 -0.1820652919 -1.1935966965 2.3734694273 0 -1.3759810701 2.1276268557 3.2446650434 0 -2.057959973 1.7328857593 3.8022156138 0 -0.6485588496 1.4666870589 3.2206236652 0 -2.1185143045 2.1172410817 0.6256466005 0 -2.9409334197 2.6029909387 0.4863198513 0 -1.9220705917 2.1723021085 1.5928573909