Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 9Agua-BF3 CONF3 gas 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 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:.0126,-1.6126,-.5181;1.214,-2.1919,-.9035;-1.0781,-2.2467,-1.0846;-.0903,-1.6037,.8787;.0238,-.1904,-1.0318;-.8168,.3721,-.8078;.8702,.3508,-.7803;.8702,2.8099,-.1035;1.4029,.8896,2.5229;.0141,2.7261,3.4289;2.0721,1.096,-.3821;2.2121,.8251,.5652;-1.994,1.1805,-.46;-2.1896,.9522,.4885;2.7722,.6542,-.9112;-2.7032,.7699,-.9991;2.0699,.2927,2.1385;1.6371,-.564,2.0733;.1013,3.2076,.327;-.6688,2.8701,-.1481;-.0045,2.0747,2.7247;.0358,2.5769,1.8693;-3.5387,-.5296,-1.9162;-2.9877,-1.2883,-1.6927;-3.4857,-.452,-2.8708;-2.183,.4666,2.0792;-1.8188,-.4232,2.0578;-1.4886,1.0191,2.4823;3.5513,-.6701,-1.8326;3.4407,-.6156,-2.7836;2.9736,-1.3918,-1.5562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212083/Gau-10107.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212083/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 26 29 23 18 20 22 22 28 24 25 27 28 30 31 1.3883 1.3829 1.4006 1.5121 1.036 1.0357 1.4697 1.4692 0.9667 0.9741 1.8509 0.9594 0.9952 0.9824 1.667 0.995 0.9809 1.6631 1.7916 1.7966 0.962 0.9658 1.6676 0.9927 1.8373 0.9639 0.9592 0.9616 0.9747 0.959 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 11 13 9 9 12 8 8 20 9 9 9 10 10 22 16 16 24 14 14 27 21 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 15 16 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 16 29 23 12 18 18 20 22 22 10 22 28 22 28 28 24 25 25 27 28 28 26 30 31 31 112.1731 110.0613 106.963 110.6988 107.3347 109.4748 115.5459 114.5205 109.0761 162.94 103.5905 102.0647 106.859 104.8868 102.6354 106.6003 156.8123 156.8588 103.598 105.3258 105.0042 105.7417 106.714 106.9492 120.0035 101.4842 103.4082 106.7522 120.1683 102.1036 100.6724 115.0744 105.2338 104.5028 103.4688 105.3018 162.8918 114.6996 98.3465 104.9261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 11 13 19 5 5 11 13 19 6 7 12 14 22 6 7 12 14 22 13 11 17 26 21 13 11 17 26 21 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0017 169.6381 170.1525 171.832 181.0195 178.3704 188.3369 172.946 180.0123 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 21 21 17 17 17 7 7 15 15 7 12 6 6 16 16 6 14 11 11 13 13 8 8 8 20 20 20 9 10 22 16 14 27 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 15 15 16 16 19 19 19 19 19 19 21 21 21 23 26 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 21 21 21 17 17 17 17 15 15 26 26 26 26 16 16 29 29 23 23 21 21 21 21 21 21 28 28 28 24 28 28 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 10 22 28 9 18 9 18 29 29 27 28 27 28 23 23 30 31 24 25 9 10 28 9 10 28 26 26 26 25 21 21 31 -179.4491 -51.4122 59.9833 -171.9797 -60.2232 67.8137 -41.6494 69.074 88.9467 -160.3299 42.0165 -69.3022 -88.1101 160.5712 23.4964 -86.5308 -147.5093 -30.3189 75.2496 -80.4363 27.9883 173.9422 -77.6333 -24.4068 84.0054 -29.468 78.8976 77.4167 -174.2176 25.0754 -84.897 96.7723 -13.9615 8.9863 -103.5568 -3.6239 123.473 -108.7375 107.7366 -125.1666 2.6229 -72.0831 150.7642 33.0137 -119.8863 -24.1896 85.2311 -106.736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1091.4400090147 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= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00235 0.00453 0.00527 0.00541 0.00725 0.00783 0.00919 0.00981 0.01215 0.01401 0.01633 0.01932 0.02034 0.02236 0.02639 0.02861 0.03324 0.03671 0.04049 0.04160 0.04207 0.04590 0.04743 0.05263 0.05397 0.05580 0.05669 0.05797 0.06151 0.06348 0.06614 0.07026 0.07539 0.07776 0.08227 0.08450 0.08789 0.08909 0.09542 0.09777 0.10942 0.11300 0.11844 0.11943 0.12310 0.12472 0.13072 0.13410 0.14174 0.15663 0.16128 0.16394 0.16631 0.17176 0.19334 0.19902 0.23001 0.24905 0.25689 0.30268 0.32979 0.34630 0.37591 0.42805 0.44074 0.46092 0.47762 0.48090 0.48310 0.48937 0.49437 0.50482 0.52095 0.52833 0.54158 0.54517 0.54696 0.54981 0.55268 0.55318 0.55661 0.55726 0.56096 0.58392 0.63335 0.86791 -2.53318241e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.63197 2.63214 2.67932 2.85547 1.94263 1.94256 2.85903 2.85939 1.83473 1.84331 3.53585 1.81797 1.87867 1.84794 3.20890 1.87865 1.84810 3.20916 3.47819 3.47640 1.82781 1.83470 3.22104 1.87506 3.53548 1.83297 1.81543 1.82775 1.84338 1.81541 1.83292 1.97380 1.92236 1.87077 1.92217 1.87083 1.90133 1.99749 1.99755 1.90197 2.79630 1.79749 1.78996 1.86037 1.79892 1.78890 1.86019 2.58056 2.58127 1.86330 1.84239 1.82463 1.85286 1.91699 1.91733 2.17541 1.76418 1.63540 1.87597 2.17458 1.76478 1.84907 2.42976 1.87036 1.82546 1.86250 1.84230 2.79655 2.43384 1.84862 1.87042 3.11857 3.09303 2.90592 2.90620 2.92376 3.18793 3.12360 3.29977 2.98481 3.14172 3.09766 -0.97238 0.97368 -3.09636 -1.10582 1.10732 -0.68143 1.24806 1.55840 -2.79529 0.68220 -1.24728 -1.55756 2.79614 0.49368 -1.44120 -2.58468 -0.48167 1.30020 -1.52146 0.38322 2.92757 -1.45093 -0.54219 1.34026 -0.38485 1.51995 1.44875 -2.92964 0.54325 -1.34030 2.56203 0.05485 -0.05761 -2.55732 -0.17024 2.14849 -1.81653 1.81603 -2.14842 0.16974 -1.29932 2.58504 0.48199 -2.71989 -0.49233 1.44313 -2.50239 -0.00000 -0.00003 0.00001 0.00007 0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 0.00025 0.00006 -0.00022 0.00006 0.00010 -0.00009 -0.00007 0.00004 0.00001 -0.00044 0.00005 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00028 -0.00007 0.00002 0.00001 -0.00018 0.00009 -0.00049 0.00005 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00008 -0.00001 0.00002 -0.00003 0.00000 0.00011 0.00003 -0.00001 -0.00023 0.00043 0.00036 -0.00028 -0.00006 0.00030 -0.00037 0.00001 -0.00003 -0.00012 -0.00021 -0.00011 0.00012 -0.00008 -0.00036 -0.00029 -0.00013 -0.00034 0.00060 -0.00007 -0.00008 -0.00003 0.00027 0.00081 0.00005 0.00012 -0.00003 -0.00009 0.00037 0.00046 0.00043 0.00013 -0.00001 -0.00000 -0.00024 -0.00044 0.00025 -0.00029 -0.00008 0.00048 -0.00062 0.00039 0.00012 -0.00019 0.00021 -0.00010 0.00018 -0.00013 0.00058 0.00053 0.00041 0.00036 -0.00065 -0.00067 -0.00058 -0.00059 0.00024 0.00024 -0.00013 -0.00061 -0.00055 0.00024 0.00004 0.00044 0.00024 -0.00037 -0.00011 -0.00002 -0.00018 -0.00038 -0.00054 0.00029 0.00010 0.00185 -0.00046 -0.00045 -0.00285 0.00040 0.00008 -0.00020 0.00003 -0.00028 -0.00057 0.00089 0.00050 0.00068 -0.00186 -0.00076 -0.00068 -0.00240 -0.00006 -0.00014 -0.00004 0.00022 0.00003 0.00000 -0.00015 -0.00022 0.00000 0.00002 -0.00009 -0.00001 0.00003 0.00001 -0.00016 0.00003 0.00001 -0.00005 -0.00028 -0.00014 0.00001 0.00002 0.00001 0.00000 -0.00019 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00009 0.00003 -0.00004 0.00008 -0.00007 -0.00010 0.00011 0.00011 -0.00004 0.00011 -0.00003 -0.00015 0.00007 -0.00025 0.00010 0.00004 0.00006 0.00012 0.00019 0.00001 -0.00008 -0.00003 0.00012 0.00006 0.00011 -0.00010 -0.00012 0.00009 0.00012 -0.00020 0.00001 -0.00011 -0.00002 -0.00009 0.00010 0.00000 -0.00006 -0.00020 0.00018 -0.00007 0.00018 -0.00007 -0.00005 0.00045 -0.00014 0.00023 0.00011 0.00002 0.00007 -0.00016 -0.00002 0.00012 -0.00007 0.00007 -0.00006 0.00008 -0.00009 -0.00005 0.00010 0.00014 0.00010 0.00015 -0.00005 0.00000 0.00011 0.00012 -0.00003 0.00008 -0.00017 -0.00004 -0.00000 0.00015 0.00018 -0.00030 -0.00036 0.00010 0.00015 0.00021 0.00026 0.00038 0.00060 0.00087 0.00105 -0.00017 0.00007 -0.00021 -0.00015 -0.00004 -0.00018 -0.00012 -0.00001 0.00029 0.00015 0.00014 0.00020 0.00002 -0.00004 0.00013 0.00008 0.00011 0.00002 0.00000 0.00010 0.00010 -0.00023 -0.00028 0.00004 0.00003 -0.00053 0.00004 0.00004 0.00002 -0.00019 0.00002 0.00000 -0.00012 -0.00056 -0.00021 0.00003 0.00003 -0.00017 0.00009 -0.00067 0.00005 0.00003 0.00002 0.00001 0.00004 0.00005 0.00001 0.00002 -0.00002 0.00005 -0.00007 0.00001 0.00014 0.00010 -0.00027 0.00054 0.00033 -0.00044 0.00001 0.00005 -0.00027 0.00005 0.00003 -0.00001 -0.00002 -0.00010 0.00003 -0.00011 -0.00024 -0.00022 -0.00002 -0.00043 0.00048 0.00002 0.00004 -0.00024 0.00028 0.00070 0.00003 0.00003 0.00008 -0.00009 0.00031 0.00026 0.00061 0.00006 0.00018 -0.00007 -0.00029 0.00000 0.00010 -0.00006 0.00003 0.00050 -0.00055 0.00023 0.00010 -0.00007 0.00014 -0.00003 0.00012 -0.00005 0.00049 0.00048 0.00051 0.00050 -0.00056 -0.00052 -0.00062 -0.00059 0.00034 0.00036 -0.00015 -0.00053 -0.00072 0.00021 0.00003 0.00059 0.00042 -0.00066 -0.00047 0.00008 -0.00003 -0.00017 -0.00028 0.00067 0.00070 0.00273 0.00059 -0.00062 -0.00278 0.00019 -0.00006 -0.00025 -0.00015 -0.00040 -0.00058 0.00118 0.00065 0.00081 -0.00166 -0.00075 -0.00072 -0.00227 2.63205 2.63225 2.67934 2.85547 1.94273 1.94266 2.85880 2.85911 1.83477 1.84335 3.53532 1.81800 1.87871 1.84796 3.20871 1.87867 1.84810 3.20904 3.47763 3.47619 1.82784 1.83473 3.22087 1.87515 3.53481 1.83302 1.81547 1.82777 1.84338 1.81545 1.83297 1.97380 1.92238 1.87075 1.92222 1.87076 1.90134 1.99762 1.99765 1.90170 2.79684 1.79781 1.78953 1.86038 1.79897 1.78863 1.86024 2.58059 2.58127 1.86329 1.84229 1.82466 1.85275 1.91676 1.91711 2.17538 1.76374 1.63589 1.87600 2.17462 1.76454 1.84935 2.43046 1.87039 1.82550 1.86258 1.84222 2.79686 2.43410 1.84923 1.87048 3.11875 3.09296 2.90563 2.90621 2.92387 3.18788 3.12363 3.30027 2.98427 3.14194 3.09777 -0.97244 0.97383 -3.09638 -1.10570 1.10727 -0.68094 1.24853 1.55891 -2.79480 0.68165 -1.24780 -1.55819 2.79555 0.49403 -1.44084 -2.58483 -0.48220 1.29948 -1.52125 0.38325 2.92816 -1.45051 -0.54286 1.33979 -0.38477 1.51991 1.44859 -2.92992 0.54392 -1.33960 2.56476 0.05544 -0.05823 -2.56010 -0.17006 2.14843 -1.81678 1.81588 -2.14882 0.16916 -1.29814 2.58569 0.48281 -2.72155 -0.49307 1.44241 -2.50466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.001395 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.258803e-07 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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 26 29 23 18 20 22 22 28 24 25 27 28 30 31 1.3928 1.3929 1.4178 1.511 1.028 1.028 1.5129 1.5131 0.9709 0.9754 1.8711 0.962 0.9942 0.9779 1.6981 0.9941 0.978 1.6982 1.8406 1.8396 0.9672 0.9709 1.7045 0.9922 1.8709 0.97 0.9607 0.9672 0.9755 0.9607 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 11 13 9 9 12 8 8 20 9 9 9 10 10 22 16 16 24 14 14 27 21 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 15 16 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 16 29 23 12 18 18 20 22 22 10 22 28 22 28 28 24 25 25 27 28 28 26 30 31 31 113.0902 110.1432 107.1871 110.1322 107.1907 108.9379 114.4475 114.4513 108.9746 160.2164 102.9884 102.5574 106.5912 103.0708 102.4965 106.5809 147.8549 147.8961 106.7595 105.5614 104.5436 106.1608 109.8356 109.855 124.6417 101.0799 93.7016 107.4854 124.5944 101.1143 105.9437 139.2147 107.1637 104.5914 106.7136 105.5563 160.2305 139.4488 105.9179 107.167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 11 13 19 5 5 11 13 6 7 12 14 22 6 7 12 14 13 11 17 26 21 13 11 17 26 8 10 1 1 1 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2176 166.4967 166.5133 167.5194 182.6551 178.9694 189.0632 171.0173 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 21 21 17 17 17 7 7 15 15 7 12 6 6 16 16 6 14 11 11 13 13 8 8 8 20 20 20 9 10 22 16 14 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 15 15 16 16 19 19 19 19 19 19 21 21 21 23 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 21 21 21 17 17 17 17 15 15 26 26 26 26 16 16 29 29 23 23 21 21 21 21 21 21 28 28 28 24 28 28 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 10 22 28 9 18 9 18 29 29 27 28 27 28 23 23 30 31 24 25 9 10 28 9 10 28 26 26 26 25 21 21 177.483 -55.7131 55.7879 -177.4082 -63.359 63.4449 -39.0433 71.5083 89.2898 -160.1586 39.0874 -71.4639 -89.2419 160.2069 28.286 -82.5747 -148.0914 -27.5975 74.4961 -87.1735 21.957 167.7375 -83.132 -31.0653 76.791 -22.05 87.0864 83.0075 -167.856 31.1259 -76.7937 146.7937 3.1428 -3.3006 -146.5238 -9.7541 123.0995 -104.0798 104.051 -123.0954 9.7254 -74.4458 148.1116 27.6162 -155.8382 -28.2083 82.6851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0343601779 0 0 0 0 0 0 0 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 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5.173452 0.000000 3.077535 4.289520 3.395571 2.074928 3.398612 3.016373 3.748575 4.488201 3.234280 3.971330 4.588609 4.193568 2.993263 2.155690 5.310595 3.440756 3.550331 2.954656 4.254855 3.944129 3.176703 3.484507 4.203619 3.908506 5.143519 0.967204 0.000000 4.175601 5.329039 4.696937 3.229969 4.018483 3.470499 4.076352 3.892395 2.730061 2.543525 4.531918 4.091149 3.061317 2.188218 5.411783 3.766039 3.425163 3.233966 3.421175 3.303587 1.870895 2.280456 5.040744 4.969895 5.992591 0.975472 1.546960 0.000000 3.762071 2.832053 4.905919 4.419391 3.560212 4.519875 2.978662 4.663205 5.042433 7.222278 2.718812 3.064937 5.967239 6.292844 1.840581 6.445236 4.232088 4.205289 5.554863 5.698219 6.407916 6.070090 6.905133 6.286361 7.464298 6.723727 6.175077 6.655804 0.000000 4.485292 3.432238 5.498301 5.264214 4.298587 5.265871 3.800001 5.443471 5.994149 8.155954 3.571336 3.990385 6.723169 7.117446 2.645313 7.132463 5.174464 5.144446 6.357977 6.477850 7.349838 6.978506 7.467012 6.839392 7.938022 7.626574 7.069489 7.591591 0.960676 0.000000 3.002219 1.915692 4.081028 3.753540 3.106703 4.123899 2.766702 4.853091 4.969950 7.214315 2.963669 3.212732 5.622838 5.896496 2.303861 6.014964 4.155095 3.908039 5.659772 5.677419 6.341063 6.074681 6.286684 5.587083 6.837467 6.274060 5.641619 6.322961 0.969942 1.553622 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:-1.573,-.0871,-.6416;-2.3991,1.0314,-.7209;-2.2723,-1.2893,-.7191;-.5806,-.0338,-1.6528;-.8986,-.0492,.71;-.2883,-.8534,.9037;-.3806,.8176,.9029;1.8498,.8815,1.9532;2.2394,1.4893,-1.2693;4.386,.2423,-.7124;.4347,2.071,1.1343;.847,2.2368,.2449;.6605,-2.0087,1.1363;1.09,-2.1293,.2479;-.2547,2.7541,1.254;.05,-2.7632,1.2559;1.4474,2.0551,-1.333;.7816,1.5194,-1.7861;2.4683,.1384,1.8647;1.936,-.6685,1.9551;3.4282,.1891,-.639;3.2035,.1777,.3274;-1.5633,-3.5434,.8402;-2.0275,-2.909,.2719;-2.2318,-4.0962,1.253;1.6683,-1.8873,-1.3304;.948,-1.4306,-1.7865;2.3922,-1.2365,-1.2671;-1.9456,3.3511,.8391;-2.6715,3.8297,1.2478;-2.3363,2.6695,.2703; 0.4739292 0.4627531 0.3210780 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 2.25672701e-01 2.45775192e-01 1.15874038e+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 -0.000090714 0.000887734 -0.001813419 0.008769390 -0.001175808 -0.002748860 -0.009098501 -0.000808268 -0.003213661 -0.000833286 0.003466486 0.008275392 0.000243550 0.003011912 -0.000788625 0.002492627 -0.002298326 -0.000386699 -0.002463043 -0.002213632 -0.000553621 0.003432724 -0.001962595 -0.002502041 -0.001917038 0.000807997 0.001811596 0.000053790 0.002097007 0.002835249 0.000773465 0.002939535 0.000301496 0.001361832 0.000423989 -0.000305627 -0.000312075 0.002888374 0.000127548 -0.001265630 0.000481562 -0.000164523 0.001011454 0.001134898 0.000405318 -0.000945755 0.000848952 0.000233220 0.002256989 0.001591362 -0.000733170 -0.002521824 -0.004298095 -0.000060891 -0.000003275 0.000808079 0.002372791 -0.003541708 -0.001741953 -0.002665094 0.000015371 -0.002485842 -0.000255306 0.000072713 0.001713952 -0.000329352 -0.000568507 0.003202285 0.002037878 0.003627680 -0.005092607 0.001247609 -0.000955765 -0.000379947 -0.003862548 -0.002090978 0.001667819 -0.000905724 0.002175895 -0.004515148 0.000236182 0.001906292 0.000630078 0.001840999 0.001141738 0.003318298 0.001996060 0.000961386 -0.000159717 -0.004151909 -0.003688797 -0.004788381 0.001719732 0.009098501 0.002587375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99331737848 -1012.99332044289 -0.000003064405 -1012.99332044106 0.000000001824 -1012.99332048484 -0.000000043776 -1012.99332048726 -0.000000002425 -1012.99332048734 -0.000000000079 -1012.99332048738 -0.000000000034 -1012.99332049 7 1.009868754150e+03 -4.606378713810e+03 1.481058179501e+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) PT29554S Fri Sep 30 00:11:20 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 0.948135 -0.398639 -0.378410 -0.405085 -0.921078 0.562894 0.558690 0.319044 0.352449 0.305527 -0.929421 0.438860 -0.918174 0.435458 0.449052 0.440857 -0.573403 0.262880 -0.574195 0.313970 -0.752424 0.401357 -0.542585 0.290349 0.261794 -0.566869 0.260498 0.351176 -0.540482 0.256160 0.291615 -0.00000 -24.66337 -24.66140 -24.66139 -19.18070 -19.15488 -19.14881 -19.14875 -19.14846 -19.14844 -19.14357 -19.13573 -19.13565 -6.88401 -1.21996 -1.17815 -1.17533 -1.08381 -1.04970 -1.04655 -1.04097 -1.03454 -1.03186 -1.03044 -1.02121 -1.01675 -0.60944 -0.60257 -0.57406 -0.57304 -0.57175 -0.56193 -0.56121 -0.55288 -0.54946 -0.54642 -0.53836 -0.52060 -0.51329 -0.46994 -0.44835 -0.44417 -0.44170 -0.43421 -0.42797 -0.41836 -0.41781 -0.41158 -0.40771 -0.40210 -0.39301 -0.38678 -0.38660 -0.37867 -0.35695 -0.35359 -0.35031 -0.34249 -0.34090 -0.33998 -0.33173 -0.33046 -0.01680 0.00437 0.00604 0.02922 0.04026 0.05534 0.05817 0.07000 0.07466 0.09761 0.09942 0.10237 0.11281 0.12002 0.12166 0.12736 0.13239 0.14331 0.14875 0.15178 0.15802 0.16290 0.17317 0.17599 0.17605 0.18614 0.18814 0.19221 0.19269 0.20060 0.20148 0.20573 0.20738 0.21937 0.22620 0.23280 0.23902 0.24272 0.24343 0.24627 0.24982 0.25008 0.25823 0.25837 0.26380 0.26972 0.27732 0.28297 0.28527 0.29025 0.29486 0.29942 0.31514 0.32000 0.32226 0.32360 0.33272 0.35029 0.35091 0.36164 0.37101 0.38512 0.40170 0.41028 0.42444 0.43439 0.44507 0.45980 0.48125 0.48804 0.49208 0.49558 0.50276 0.52455 0.52703 0.52894 0.53316 0.54021 0.54356 0.55298 0.55917 0.56307 0.56331 0.57747 0.59400 0.59996 0.60621 0.61214 0.62914 0.63209 0.64332 0.66979 0.67959 0.69518 0.70308 0.77279 0.90268 0.91100 0.92884 0.94138 0.94838 0.95830 0.95980 0.97568 0.97650 0.99066 0.99328 0.99664 1.00278 1.02336 1.02369 1.03419 1.03716 1.04332 1.05181 1.07318 1.07561 1.07709 1.08395 1.08530 1.09441 1.12393 1.13017 1.16790 1.21167 1.21546 1.22796 1.24894 1.25956 1.28403 1.29038 1.29272 1.31035 1.31320 1.31763 1.32903 1.34265 1.34357 1.36774 1.37574 1.37880 1.38527 1.39659 1.39900 1.40189 1.40606 1.43297 1.43341 1.44784 1.44919 1.45539 1.47877 1.48297 1.49600 1.49890 1.50377 1.50754 1.51672 1.53532 1.53588 1.54515 1.55395 1.55758 1.60171 1.61559 1.62758 1.64173 1.65207 1.67669 1.70762 1.71861 1.72709 1.73218 1.74617 1.74789 1.76639 1.77790 1.78962 1.79779 1.84719 1.84777 1.98128 1.98336 2.00246 2.02450 2.03411 2.06860 2.08709 2.12051 2.15611 2.16338 2.19076 2.19110 2.21249 2.23462 2.24050 2.25448 2.27542 2.30499 2.34112 2.34216 2.36399 2.37176 2.38423 2.43633 2.44259 2.45875 2.48266 2.50448 2.61249 2.62093 2.64752 2.65107 2.66651 2.69011 2.70116 2.73327 2.77563 2.79543 2.83041 2.83103 2.86214 2.90982 2.94420 3.05500 3.07407 3.08135 3.09162 3.09792 3.11025 3.11513 3.11801 3.12829 3.13729 3.14079 3.15690 3.17035 3.17372 3.19686 3.21051 3.22677 3.25157 3.28203 3.30166 3.30548 3.30819 3.31364 3.32337 3.33802 3.36132 3.44061 3.58858 3.67125 3.67632 3.69613 3.69950 3.71546 3.72200 3.73068 3.76539 3.78988 3.79388 3.81329 3.81681 3.83253 3.83915 3.86893 3.87169 3.88094 3.88393 3.90391 3.90615 3.91092 3.92775 3.94870 3.95424 3.97063 3.97993 4.07310 4.23224 4.25366 4.38666 4.63237 4.65562 4.93740 4.94374 4.99468 4.99938 5.00401 5.00499 5.04174 5.05017 5.12845 5.35074 5.36403 5.37483 5.39386 5.39460 5.41330 5.43125 5.47686 5.53880 5.61531 5.62951 5.63149 5.63436 5.63592 5.65109 5.65882 5.68193 5.78054 6.30565 6.32996 6.39734 6.40545 6.43055 6.44342 6.47085 6.62891 6.67484 14.54483 49.86093 49.86116 49.89870 49.90907 49.91926 49.92686 49.93929 49.94250 49.97374 66.82434 66.83703 66.85101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.927010 -0.356445 -0.356566 -0.424654 -0.854761 0.521427 0.521781 0.322955 0.349559 0.316628 -0.835592 0.404730 -0.835169 0.404670 0.416237 0.416004 -0.574566 0.262028 -0.596317 0.322771 -0.751593 0.393154 -0.618311 0.298670 0.304403 -0.574318 0.262024 0.349471 -0.618831 0.304850 0.298751 -0.00000 -9.78814818e-02 -3.42203507e-03 9.02658783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2488 -0.0087 2.2943 2.3078 -67.9260 -78.4641 -84.8722 0.5679 -10.8392 -0.6130 9.1615 -1.3767 -7.7847 0.5679 -10.8392 -0.6130 30.3805 -12.1347 -7.5856 -75.0373 10.1545 1.5816 -17.3850 -1.1192 46.9561 -2.4528 -1343.4005 -1647.9831 -706.3705 -4.9893 -151.0553 21.5181 -11.8372 -29.8787 -1.7005 -418.5409 -434.8124 -391.5175 -0.7959 -70.3944 -2.1601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9933205 2.154E-9 2.318E-5 -1.0526708,-7.116254,8.1689248,-0.2776844,-0.0123203,6.8177015 C01 [X(B1F3H18O9)] 0.0275565 0.5454851 -0.7253082 -0.000023828 -0.000102112 0.000010240 0.000000396 0.000004884 0.000002570 0.000019798 0.000024171 -0.000001100 0.000003970 0.000010065 0.000008427 0.000001254 -0.000008807 -0.000026691 -0.000030425 0.000057483 0.000025562 0.000039029 0.000035879 -0.000006611 0.000009133 -0.000010874 -0.000018945 -0.000031975 0.000037691 -0.000028005 0.000003040 -0.000000307 0.000011259 -0.000013828 0.000009726 0.000010920 0.000007090 -0.000001899 0.000039450 -0.000002191 0.000027462 -0.000010877 0.000007599 -0.000029394 0.000010978 -0.000007777 -0.000030326 -0.000046554 0.000016962 -0.000019396 -0.000016024 0.000026878 0.000002745 0.000000848 -0.000010963 -0.000009947 -0.000005382 -0.000009023 0.000009163 0.000024235 -0.000002469 -0.000016079 -0.000013376 -0.000005650 -0.000033739 0.000035126 -0.000001805 -0.000008427 -0.000016680 0.000001956 0.000045144 0.000020981 0.000002850 -0.000023050 -0.000003739 -0.000008860 -0.000015675 -0.000013001 0.000008593 0.000008395 0.000007341 0.000005204 -0.000003134 -0.000011034 0.000010335 0.000031651 -0.000006135 -0.000025651 0.000046548 0.000050897 0.000010515 -0.000004937 -0.000014697 -0.000000157 -0.000032904 -0.000019983 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:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 9Agua-BF3 CONF3 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; Optimization 9Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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/gas/CONF3/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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 21 12 15 17 14 16 26 29 23 18 20 22 22 28 24 25 27 28 30 31 1.3928 1.3929 1.4178 1.511 1.028 1.028 1.5129 1.5131 0.9709 0.9754 1.8711 0.962 0.9942 0.9779 1.6981 0.9941 0.978 1.6982 1.8406 1.8396 0.9672 0.9709 1.7045 0.9922 1.8709 0.97 0.9607 0.9672 0.9755 0.9607 0.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 11 13 9 9 12 8 8 20 9 9 9 10 10 22 16 16 24 14 14 27 21 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 15 16 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 6 7 7 21 12 15 15 14 16 16 29 23 12 18 18 20 22 22 10 22 28 22 28 28 24 25 25 27 28 28 26 30 31 31 113.0902 110.1432 107.1871 110.1322 107.1907 108.9379 114.4475 114.4513 108.9746 160.2164 102.9884 102.5574 106.5912 103.0708 102.4965 106.5809 147.8549 147.8961 106.7595 105.5614 104.5436 106.1608 109.8356 109.855 124.6417 101.0799 93.7016 107.4854 124.5944 101.1143 105.9437 139.2147 107.1637 104.5914 106.7136 105.5563 160.2305 139.4488 105.9179 107.167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 11 13 19 5 5 11 13 19 6 7 12 14 22 6 7 12 14 22 13 11 17 26 21 13 11 17 26 21 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2176 166.4967 166.5133 167.5194 182.6551 178.9694 189.0632 171.0173 180.0071 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 21 21 17 17 17 7 7 15 15 7 12 6 6 16 16 6 14 11 11 13 13 8 8 8 20 20 20 9 10 22 16 14 27 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 15 15 16 16 19 19 19 19 19 19 21 21 21 23 26 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 21 21 21 17 17 17 17 15 15 26 26 26 26 16 16 29 29 23 23 21 21 21 21 21 21 28 28 28 24 28 28 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 10 22 28 9 18 9 18 29 29 27 28 27 28 23 23 30 31 24 25 9 10 28 9 10 28 26 26 26 25 21 21 31 177.483 -55.7131 55.7879 -177.4082 -63.359 63.4449 -39.0433 71.5083 89.2898 -160.1586 39.0874 -71.4639 -89.2419 160.2069 28.286 -82.5747 -148.0914 -27.5975 74.4961 -87.1735 21.957 167.7375 -83.132 -31.0653 76.791 -22.05 87.0864 83.0075 -167.856 31.1259 -76.7937 146.7937 3.1428 -3.3006 -146.5238 -9.7541 123.0995 -104.0798 104.051 -123.0954 9.7254 -74.4458 148.1116 27.6162 -155.8382 -28.2083 82.6851 -143.3765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00034 0.00043 0.00054 0.00124 0.00130 0.00276 0.00332 0.00476 0.00511 0.00622 0.00723 0.00805 0.00857 0.00934 0.00976 0.01104 0.01147 0.01259 0.01343 0.01431 0.01449 0.01478 0.01670 0.01727 0.01913 0.01922 0.01961 0.02091 0.02331 0.02475 0.02510 0.02760 0.02978 0.03005 0.03347 0.03436 0.03526 0.03670 0.04102 0.04451 0.04714 0.05104 0.05329 0.05992 0.06361 0.06485 0.06575 0.07500 0.08256 0.08285 0.09664 0.09801 0.10158 0.10207 0.11333 0.14448 0.14839 0.15401 0.20833 0.21132 0.24970 0.27642 0.30659 0.32596 0.35652 0.36527 0.39688 0.42172 0.43107 0.44368 0.46408 0.47510 0.47917 0.49357 0.49616 0.50306 0.50389 0.50464 0.51562 0.51693 0.52436 0.53995 0.54552 0.54602 0.60075 0.64238 Angle between quadratic step and forces= 75.31 degrees. 1 2 3 0.00151684 0.00000498 0.00000000 0.00000517 0.00000204 0.00000204 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 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 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 2.63197 2.63214 2.67932 2.85547 1.94263 1.94256 2.85903 2.85939 1.83473 1.84331 3.53585 1.81797 1.87867 1.84794 3.20890 1.87865 1.84810 3.20916 3.47819 3.47640 1.82781 1.83470 3.22104 1.87506 3.53548 1.83297 1.81543 1.82775 1.84338 1.81541 1.83292 1.97380 1.92236 1.87077 1.92217 1.87083 1.90133 1.99749 1.99755 1.90197 2.79630 1.79749 1.78996 1.86037 1.79892 1.78890 1.86019 2.58056 2.58127 1.86330 1.84239 1.82463 1.85286 1.91699 1.91733 2.17541 1.76418 1.63540 1.87597 2.17458 1.76478 1.84907 2.42976 1.87036 1.82546 1.86250 1.84230 2.79655 2.43384 1.84862 1.87042 3.11857 3.09303 2.90592 2.90620 2.92376 3.18793 3.12360 3.29977 2.98481 3.14172 3.09766 -0.97238 0.97368 -3.09636 -1.10582 1.10732 -0.68143 1.24806 1.55840 -2.79529 0.68220 -1.24728 -1.55756 2.79614 0.49368 -1.44120 -2.58468 -0.48167 1.30020 -1.52146 0.38322 2.92757 -1.45093 -0.54219 1.34026 -0.38485 1.51995 1.44875 -2.92964 0.54325 -1.34030 2.56203 0.05485 -0.05761 -2.55732 -0.17024 2.14849 -1.81653 1.81603 -2.14842 0.16974 -1.29932 2.58504 0.48199 -2.71989 -0.49233 1.44313 -2.50239 -0.00000 -0.00003 0.00001 0.00007 0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00011 0.00007 0.00026 0.00016 0.00029 -0.00028 -0.00083 0.00003 0.00013 -0.00263 0.00001 0.00010 0.00013 -0.00053 0.00010 0.00001 -0.00058 -0.00287 -0.00135 0.00003 0.00006 -0.00013 0.00008 -0.00179 0.00002 0.00002 0.00003 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00005 0.00009 -0.00006 -0.00010 0.00019 0.00033 -0.00029 0.00255 0.00024 -0.00143 0.00007 -0.00072 -0.00028 0.00005 0.00133 0.00048 -0.00038 -0.00010 -0.00028 -0.00016 0.00076 0.00035 -0.00042 -0.00121 0.00063 0.00026 0.00110 -0.00093 0.00075 0.00326 0.00014 -0.00021 0.00044 0.00004 0.00037 -0.00037 0.00206 0.00014 0.00034 0.00016 -0.00020 0.00056 -0.00049 0.00005 0.00011 0.00049 -0.00083 -0.00015 -0.00069 -0.00063 -0.00071 -0.00065 -0.00074 -0.00067 -0.00001 -0.00030 0.00034 0.00005 -0.00041 -0.00008 -0.00081 -0.00049 0.00045 0.00096 0.00016 -0.00085 -0.00180 0.00111 0.00072 0.00262 0.00223 -0.00127 -0.00154 0.00082 0.00091 0.00037 0.00045 0.00168 0.00256 0.00713 0.00267 -0.00143 -0.01013 -0.00022 -0.00150 -0.00058 0.00004 -0.00124 -0.00031 0.00498 0.00398 0.00378 -0.00690 -0.00383 -0.00387 -0.00491 -0.00003 -0.00011 0.00007 0.00026 0.00016 0.00029 -0.00028 -0.00083 0.00003 0.00013 -0.00263 0.00001 0.00010 0.00013 -0.00053 0.00010 0.00001 -0.00058 -0.00287 -0.00135 0.00003 0.00006 -0.00013 0.00008 -0.00179 0.00002 0.00002 0.00003 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00005 0.00009 -0.00006 -0.00010 0.00019 0.00033 -0.00029 0.00255 0.00024 -0.00143 0.00007 -0.00072 -0.00028 0.00005 0.00133 0.00048 -0.00038 -0.00010 -0.00028 -0.00016 0.00076 0.00035 -0.00042 -0.00121 0.00063 0.00026 0.00110 -0.00093 0.00074 0.00325 0.00013 -0.00021 0.00044 0.00004 0.00036 -0.00038 0.00206 0.00014 0.00034 0.00016 -0.00020 0.00056 -0.00049 0.00005 0.00011 0.00049 -0.00083 -0.00015 -0.00069 -0.00063 -0.00071 -0.00065 -0.00074 -0.00067 -0.00001 -0.00030 0.00034 0.00005 -0.00041 -0.00009 -0.00081 -0.00049 0.00045 0.00096 0.00016 -0.00085 -0.00180 0.00111 0.00072 0.00262 0.00224 -0.00127 -0.00154 0.00082 0.00091 0.00037 0.00045 0.00168 0.00256 0.00713 0.00267 -0.00142 -0.01014 -0.00022 -0.00150 -0.00058 0.00004 -0.00124 -0.00031 0.00498 0.00398 0.00378 -0.00689 -0.00383 -0.00387 -0.00491 2.63195 2.63203 2.67939 2.85573 1.94279 1.94285 2.85876 2.85856 1.83477 1.84344 3.53322 1.81798 1.87878 1.84807 3.20837 1.87875 1.84811 3.20858 3.47533 3.47504 1.82784 1.83477 3.22091 1.87513 3.53368 1.83299 1.81545 1.82778 1.84342 1.81545 1.83296 1.97382 1.92235 1.87082 1.92226 1.87077 1.90123 1.99768 1.99788 1.90167 2.79886 1.79772 1.78854 1.86044 1.79820 1.78862 1.86024 2.58189 2.58176 1.86292 1.84230 1.82435 1.85269 1.91775 1.91768 2.17499 1.76297 1.63603 1.87624 2.17568 1.76385 1.84980 2.43301 1.87049 1.82526 1.86294 1.84235 2.79691 2.43346 1.85068 1.87056 3.11891 3.09319 2.90572 2.90676 2.92327 3.18798 3.12371 3.30027 2.98398 3.14157 3.09697 -0.97301 0.97297 -3.09701 -1.10656 1.10665 -0.68145 1.24775 1.55875 -2.79524 0.68180 -1.24737 -1.55837 2.79565 0.49413 -1.44024 -2.58452 -0.48252 1.29840 -1.52036 0.38395 2.93019 -1.44869 -0.54347 1.33872 -0.38403 1.52085 1.44912 -2.92919 0.54493 -1.33774 2.56916 0.05752 -0.05903 -2.56746 -0.17046 2.14699 -1.81711 1.81608 -2.14965 0.16943 -1.29434 2.58902 0.48577 -2.72678 -0.49616 1.43926 -2.50730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.007896 0.001517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.916947e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.4937366898 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) -0.0352770187 0.000000 1.392780 0.000000 1.392867 2.324121 0.000000 1.417833 2.304377 2.304294 0.000000 1.511049 2.338133 2.338256 2.384142 0.000000 2.150763 3.263061 2.599987 2.700496 1.027997 0.000000 2.150779 2.599391 3.263148 2.701152 1.027959 1.673521 0.000000 4.403085 5.022607 5.370791 4.443835 3.156766 2.946657 2.466157 0.000000 4.172963 4.693180 5.327144 3.227880 4.016355 4.074192 3.468962 3.302334 0.000000 5.968525 6.830816 6.832171 5.062329 5.480374 5.065655 5.065588 3.734457 2.544193 0.000000 3.441324 3.543061 4.696257 3.637174 2.540276 3.021320 1.513126 2.021881 3.061391 4.729342 0.000000 3.470333 3.594880 4.805468 3.285580 2.913563 3.357385 1.988484 2.400076 2.188649 4.173547 0.994151 0.000000 3.441256 4.696052 3.544288 3.635854 2.540113 1.512935 3.020926 3.230282 4.529379 4.728995 4.085950 4.341998 0.000000 3.471792 4.806505 3.598037 3.285465 2.914598 1.989370 3.357929 3.542678 4.088665 4.172560 4.342587 4.372833 0.994141 0.000000 3.661130 3.386194 4.930760 4.040815 2.927218 3.624611 1.972113 2.902480 3.766618 5.631353 0.977889 1.581073 4.851311 5.164118 0.000000 3.660072 4.930004 3.386210 4.038270 2.926367 1.971221 3.623777 4.124244 5.408681 5.631012 4.851043 5.163031 0.977970 1.581024 5.525661 0.000000 3.767003 4.027184 5.039641 2.928933 3.755742 4.058947 3.142038 3.512638 0.975440 3.508099 2.667078 1.698075 4.819877 4.487377 3.174710 5.645506 0.000000 3.071630 3.389594 4.284063 2.070216 3.393186 3.742950 3.012248 3.940833 1.547012 3.971844 2.992149 2.154969 4.582835 4.188711 3.441015 5.303753 0.967237 0.000000 4.760769 5.583427 5.584603 4.658111 3.564305 3.083162 3.082635 0.970899 3.420394 3.213982 2.898986 3.107310 2.899701 3.107462 3.824890 3.825960 3.865451 4.252116 0.000000 4.403868 5.370631 5.024589 4.444393 3.157272 2.467161 2.946526 1.552413 3.891622 3.734664 3.229946 3.542739 2.023143 2.400899 4.123676 2.904048 4.297528 4.485092 0.970882 0.000000 5.008884 5.888456 5.889676 4.141012 4.538466 4.156814 4.156844 3.112914 1.871091 0.962027 3.955619 3.411255 3.955010 3.410155 4.871006 4.870282 2.808432 3.176514 2.681878 3.113156 0.000000 4.880995 5.763392 5.764665 4.276076 4.126079 3.686125 3.685940 2.229588 2.280153 1.575960 3.449890 3.130407 3.449768 3.129757 4.410868 4.410836 3.060333 3.483191 1.704502 2.229812 0.992237 0.000000 3.760540 4.905568 2.831149 4.415626 3.559286 2.977549 4.518930 5.698068 6.651192 7.220530 5.966634 6.290816 2.718209 3.064380 6.445290 1.839631 6.717944 6.166674 5.555086 4.664008 6.405878 6.068903 0.000000 3.000694 4.080561 1.914626 3.750286 3.105684 2.765792 4.122852 5.677003 6.318748 7.213322 5.622053 5.894301 2.963677 3.213571 6.014817 2.303343 6.268444 5.633570 5.660017 4.854076 6.339797 6.074014 0.969967 0.000000 4.482877 5.496975 3.430737 5.260519 4.295435 3.796706 5.262554 6.475129 7.586256 8.153564 6.720069 7.113490 3.568917 3.989148 7.129847 2.642620 7.619906 7.060571 6.355844 5.441717 7.347101 6.976037 0.960687 1.553618 0.000000 3.771129 5.043245 4.032384 2.932037 3.759095 3.144554 4.062222 4.298945 3.425062 3.507488 4.823328 4.490418 2.667389 1.698215 5.649737 3.174179 3.948586 3.549592 3.866734 3.514452 2.808323 3.060848 4.230567 4.155751 5.173452 0.000000 3.077535 4.289520 3.395571 2.074928 3.398612 3.016373 3.748575 4.488201 3.234280 3.971330 4.588609 4.193568 2.993263 2.155690 5.310595 3.440756 3.550331 2.954656 4.254855 3.944129 3.176703 3.484507 4.203619 3.908506 5.143519 0.967204 0.000000 4.175601 5.329039 4.696937 3.229969 4.018483 3.470499 4.076352 3.892395 2.730061 2.543525 4.531918 4.091149 3.061317 2.188218 5.411783 3.766039 3.425163 3.233966 3.421175 3.303587 1.870895 2.280456 5.040744 4.969895 5.992591 0.975472 1.546960 0.000000 3.762071 2.832053 4.905919 4.419391 3.560212 4.519875 2.978662 4.663205 5.042433 7.222278 2.718812 3.064937 5.967239 6.292844 1.840581 6.445236 4.232088 4.205289 5.554863 5.698219 6.407916 6.070090 6.905133 6.286361 7.464298 6.723727 6.175077 6.655804 0.000000 4.485292 3.432238 5.498301 5.264214 4.298587 5.265871 3.800001 5.443471 5.994149 8.155954 3.571336 3.990385 6.723169 7.117446 2.645313 7.132463 5.174464 5.144446 6.357977 6.477850 7.349838 6.978506 7.467012 6.839392 7.938022 7.626574 7.069489 7.591591 0.960676 0.000000 3.002219 1.915692 4.081028 3.753540 3.106703 4.123899 2.766702 4.853091 4.969950 7.214315 2.963669 3.212732 5.622838 5.896496 2.303861 6.014964 4.155095 3.908039 5.659772 5.677419 6.341063 6.074681 6.286684 5.587083 6.837467 6.274060 5.641619 6.322961 0.969942 1.553622 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:-1.573,-.0871,-.6416;-2.3991,1.0314,-.7209;-2.2723,-1.2893,-.7191;-.5806,-.0338,-1.6528;-.8986,-.0492,.71;-.2883,-.8534,.9037;-.3806,.8176,.9029;1.8498,.8815,1.9532;2.2394,1.4893,-1.2693;4.386,.2423,-.7124;.4347,2.071,1.1343;.847,2.2368,.2449;.6605,-2.0087,1.1363;1.09,-2.1293,.2479;-.2547,2.7541,1.254;.05,-2.7632,1.2559;1.4474,2.0551,-1.333;.7816,1.5194,-1.7861;2.4683,.1384,1.8647;1.936,-.6685,1.9551;3.4282,.1891,-.639;3.2035,.1777,.3274;-1.5633,-3.5434,.8402;-2.0275,-2.909,.2719;-2.2318,-4.0962,1.253;1.6683,-1.8873,-1.3304;.948,-1.4306,-1.7865;2.3922,-1.2365,-1.2671;-1.9456,3.3511,.8391;-2.6715,3.8297,1.2478;-2.3363,2.6695,.2703; 0.4739292 0.4627531 0.3210780 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99332048736 -1012.99332049 1 1.009868764898e+03 -4.606378711694e+03 1.481058166638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.90% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.37D+01 1.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.63D+00 2.89D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.62D-02 2.16D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.01D-04 1.28D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D-07 5.22D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-10 1.45D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.40D-13 4.87D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.888 -0.063 96.980 -1.985 -0.107 84.682 111.887 0.004 111.766 -1.841 -0.098 104.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10092S Fri Sep 30 00:32:23 2022 -24.66337 -24.66140 -24.66139 -19.18070 -19.15488 -19.14881 -19.14875 -19.14847 -19.14844 -19.14357 -19.13573 -19.13565 -6.88401 -1.21996 -1.17815 -1.17533 -1.08381 -1.04970 -1.04655 -1.04097 -1.03454 -1.03186 -1.03044 -1.02121 -1.01675 -0.60944 -0.60257 -0.57406 -0.57304 -0.57175 -0.56193 -0.56121 -0.55288 -0.54946 -0.54642 -0.53836 -0.52060 -0.51329 -0.46994 -0.44835 -0.44417 -0.44170 -0.43421 -0.42797 -0.41836 -0.41781 -0.41158 -0.40771 -0.40210 -0.39301 -0.38678 -0.38660 -0.37867 -0.35695 -0.35359 -0.35031 -0.34249 -0.34090 -0.33998 -0.33173 -0.33046 -0.01680 0.00437 0.00604 0.02922 0.04026 0.05534 0.05817 0.07000 0.07466 0.09761 0.09942 0.10237 0.11281 0.12002 0.12166 0.12736 0.13239 0.14331 0.14875 0.15178 0.15802 0.16290 0.17317 0.17599 0.17605 0.18614 0.18814 0.19221 0.19269 0.20060 0.20148 0.20573 0.20738 0.21937 0.22620 0.23280 0.23902 0.24272 0.24343 0.24627 0.24982 0.25008 0.25823 0.25837 0.26380 0.26972 0.27732 0.28297 0.28527 0.29025 0.29486 0.29942 0.31514 0.32000 0.32226 0.32360 0.33272 0.35029 0.35091 0.36164 0.37101 0.38512 0.40170 0.41028 0.42444 0.43439 0.44507 0.45980 0.48125 0.48804 0.49208 0.49558 0.50276 0.52455 0.52703 0.52894 0.53316 0.54021 0.54356 0.55298 0.55917 0.56307 0.56331 0.57747 0.59400 0.59996 0.60621 0.61214 0.62914 0.63209 0.64332 0.66979 0.67959 0.69518 0.70308 0.77279 0.90268 0.91100 0.92884 0.94138 0.94838 0.95830 0.95980 0.97568 0.97650 0.99066 0.99328 0.99664 1.00278 1.02336 1.02369 1.03419 1.03716 1.04332 1.05181 1.07318 1.07561 1.07709 1.08395 1.08530 1.09441 1.12393 1.13017 1.16790 1.21167 1.21546 1.22796 1.24894 1.25956 1.28403 1.29038 1.29272 1.31035 1.31320 1.31763 1.32903 1.34265 1.34357 1.36774 1.37574 1.37880 1.38527 1.39659 1.39900 1.40189 1.40606 1.43297 1.43341 1.44784 1.44919 1.45539 1.47877 1.48297 1.49600 1.49890 1.50377 1.50754 1.51672 1.53532 1.53588 1.54515 1.55395 1.55758 1.60171 1.61559 1.62758 1.64173 1.65207 1.67669 1.70762 1.71861 1.72709 1.73218 1.74617 1.74789 1.76639 1.77790 1.78962 1.79779 1.84719 1.84777 1.98128 1.98336 2.00246 2.02450 2.03411 2.06860 2.08709 2.12051 2.15611 2.16338 2.19076 2.19110 2.21249 2.23462 2.24050 2.25448 2.27542 2.30499 2.34112 2.34216 2.36399 2.37176 2.38423 2.43633 2.44259 2.45875 2.48266 2.50448 2.61249 2.62093 2.64752 2.65107 2.66651 2.69011 2.70116 2.73327 2.77563 2.79543 2.83041 2.83103 2.86214 2.90982 2.94420 3.05500 3.07407 3.08135 3.09162 3.09792 3.11025 3.11513 3.11801 3.12829 3.13729 3.14079 3.15690 3.17034 3.17372 3.19686 3.21051 3.22677 3.25157 3.28203 3.30166 3.30548 3.30819 3.31364 3.32337 3.33802 3.36132 3.44061 3.58858 3.67125 3.67632 3.69613 3.69950 3.71546 3.72200 3.73068 3.76539 3.78988 3.79388 3.81329 3.81681 3.83253 3.83915 3.86893 3.87169 3.88094 3.88393 3.90391 3.90615 3.91092 3.92775 3.94870 3.95424 3.97063 3.97993 4.07310 4.23224 4.25366 4.38666 4.63237 4.65562 4.93740 4.94374 4.99468 4.99938 5.00401 5.00499 5.04174 5.05017 5.12845 5.35074 5.36403 5.37483 5.39386 5.39460 5.41330 5.43125 5.47686 5.53880 5.61531 5.62951 5.63149 5.63436 5.63592 5.65109 5.65882 5.68193 5.78054 6.30565 6.32996 6.39734 6.40545 6.43055 6.44342 6.47084 6.62891 6.67484 14.54483 49.86093 49.86116 49.89870 49.90907 49.91926 49.92686 49.93929 49.94250 49.97374 66.82434 66.83703 66.85101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.927010 -0.356445 -0.356566 -0.424654 -0.854761 0.521427 0.521781 0.322955 0.349559 0.316628 -0.835592 0.404730 -0.835169 0.404670 0.416237 0.416004 -0.574567 0.262028 -0.596317 0.322771 -0.751594 0.393154 -0.618311 0.298671 0.304404 -0.574318 0.262024 0.349471 -0.618831 0.304850 0.298752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.927010 -0.356445 -0.356566 -0.424654 0.188446 -0.014624 -0.014495 0.037021 0.049410 -0.041811 -0.015237 0.037176 -0.015230 0.00000 -9.78819784e-02 -3.42188319e-03 9.02658837e-01 9.58884620e+01 -6.26053681e-02 9.69802915e+01 -1.98504842e+00 -1.06748307e-01 8.46818459e+01 -3.4463 -1.4280 -0.0005 -0.0004 0.0005 3.1403 38.0874 42.7961 54.2655 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 38.0862 42.7956 54.2653 66.0237 72.4196 75.8051 80.0790 84.6653 100.1897 102.2896 112.2704 115.5367 125.0118 125.8019 128.8450 150.3619 160.2329 194.6757 219.3607 231.0242 246.8844 264.1712 269.7355 282.9404 292.7392 296.1172 304.8831 353.8667 354.2212 369.9957 401.6101 435.5625 446.6997 479.6567 487.1188 488.7244 493.9087 500.7909 506.7386 526.8221 530.9614 555.2486 573.1464 619.0012 656.5097 687.8155 721.7177 739.7953 763.5313 791.6804 847.2034 938.6622 951.5239 986.2438 1043.4958 1043.9062 1072.9718 1155.7851 1290.0538 1364.9036 1628.5189 1628.9494 1637.2470 1651.0545 1663.5146 1688.7086 1689.5629 1701.8806 1782.6104 2550.8611 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1102.4937366898 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) -0.0352770187 0.000000 1.392780 0.000000 1.392867 2.324121 0.000000 1.417833 2.304377 2.304294 0.000000 1.511049 2.338133 2.338256 2.384142 0.000000 2.150763 3.263061 2.599987 2.700496 1.027997 0.000000 2.150779 2.599391 3.263148 2.701152 1.027959 1.673521 0.000000 4.403085 5.022607 5.370791 4.443835 3.156766 2.946657 2.466157 0.000000 4.172963 4.693180 5.327144 3.227880 4.016355 4.074192 3.468962 3.302334 0.000000 5.968525 6.830816 6.832171 5.062329 5.480374 5.065655 5.065588 3.734457 2.544193 0.000000 3.441324 3.543061 4.696257 3.637174 2.540276 3.021320 1.513126 2.021881 3.061391 4.729342 0.000000 3.470333 3.594880 4.805468 3.285580 2.913563 3.357385 1.988484 2.400076 2.188649 4.173547 0.994151 0.000000 3.441256 4.696052 3.544288 3.635854 2.540113 1.512935 3.020926 3.230282 4.529379 4.728995 4.085950 4.341998 0.000000 3.471792 4.806505 3.598037 3.285465 2.914598 1.989370 3.357929 3.542678 4.088665 4.172560 4.342587 4.372833 0.994141 0.000000 3.661130 3.386194 4.930760 4.040815 2.927218 3.624611 1.972113 2.902480 3.766618 5.631353 0.977889 1.581073 4.851311 5.164118 0.000000 3.660072 4.930004 3.386210 4.038270 2.926367 1.971221 3.623777 4.124244 5.408681 5.631012 4.851043 5.163031 0.977970 1.581024 5.525661 0.000000 3.767003 4.027184 5.039641 2.928933 3.755742 4.058947 3.142038 3.512638 0.975440 3.508099 2.667078 1.698075 4.819877 4.487377 3.174710 5.645506 0.000000 3.071630 3.389594 4.284063 2.070216 3.393186 3.742950 3.012248 3.940833 1.547012 3.971844 2.992149 2.154969 4.582835 4.188711 3.441015 5.303753 0.967237 0.000000 4.760769 5.583427 5.584603 4.658111 3.564305 3.083162 3.082635 0.970899 3.420394 3.213982 2.898986 3.107310 2.899701 3.107462 3.824890 3.825960 3.865451 4.252116 0.000000 4.403868 5.370631 5.024589 4.444393 3.157272 2.467161 2.946526 1.552413 3.891622 3.734664 3.229946 3.542739 2.023143 2.400899 4.123676 2.904048 4.297528 4.485092 0.970882 0.000000 5.008884 5.888456 5.889676 4.141012 4.538466 4.156814 4.156844 3.112914 1.871091 0.962027 3.955619 3.411255 3.955010 3.410155 4.871006 4.870282 2.808432 3.176514 2.681878 3.113156 0.000000 4.880995 5.763392 5.764665 4.276076 4.126079 3.686125 3.685940 2.229588 2.280153 1.575960 3.449890 3.130407 3.449768 3.129757 4.410868 4.410836 3.060333 3.483191 1.704502 2.229812 0.992237 0.000000 3.760540 4.905568 2.831149 4.415626 3.559286 2.977549 4.518930 5.698068 6.651192 7.220530 5.966634 6.290816 2.718209 3.064380 6.445290 1.839631 6.717944 6.166674 5.555086 4.664008 6.405878 6.068903 0.000000 3.000694 4.080561 1.914626 3.750286 3.105684 2.765792 4.122852 5.677003 6.318748 7.213322 5.622053 5.894301 2.963677 3.213571 6.014817 2.303343 6.268444 5.633570 5.660017 4.854076 6.339797 6.074014 0.969967 0.000000 4.482877 5.496975 3.430737 5.260519 4.295435 3.796706 5.262554 6.475129 7.586256 8.153564 6.720069 7.113490 3.568917 3.989148 7.129847 2.642620 7.619906 7.060571 6.355844 5.441717 7.347101 6.976037 0.960687 1.553618 0.000000 3.771129 5.043245 4.032384 2.932037 3.759095 3.144554 4.062222 4.298945 3.425062 3.507488 4.823328 4.490418 2.667389 1.698215 5.649737 3.174179 3.948586 3.549592 3.866734 3.514452 2.808323 3.060848 4.230567 4.155751 5.173452 0.000000 3.077535 4.289520 3.395571 2.074928 3.398612 3.016373 3.748575 4.488201 3.234280 3.971330 4.588609 4.193568 2.993263 2.155690 5.310595 3.440756 3.550331 2.954656 4.254855 3.944129 3.176703 3.484507 4.203619 3.908506 5.143519 0.967204 0.000000 4.175601 5.329039 4.696937 3.229969 4.018483 3.470499 4.076352 3.892395 2.730061 2.543525 4.531918 4.091149 3.061317 2.188218 5.411783 3.766039 3.425163 3.233966 3.421175 3.303587 1.870895 2.280456 5.040744 4.969895 5.992591 0.975472 1.546960 0.000000 3.762071 2.832053 4.905919 4.419391 3.560212 4.519875 2.978662 4.663205 5.042433 7.222278 2.718812 3.064937 5.967239 6.292844 1.840581 6.445236 4.232088 4.205289 5.554863 5.698219 6.407916 6.070090 6.905133 6.286361 7.464298 6.723727 6.175077 6.655804 0.000000 4.485292 3.432238 5.498301 5.264214 4.298587 5.265871 3.800001 5.443471 5.994149 8.155954 3.571336 3.990385 6.723169 7.117446 2.645313 7.132463 5.174464 5.144446 6.357977 6.477850 7.349838 6.978506 7.467012 6.839392 7.938022 7.626574 7.069489 7.591591 0.960676 0.000000 3.002219 1.915692 4.081028 3.753540 3.106703 4.123899 2.766702 4.853091 4.969950 7.214315 2.963669 3.212732 5.622838 5.896496 2.303861 6.014964 4.155095 3.908039 5.659772 5.677419 6.341063 6.074681 6.286684 5.587083 6.837467 6.274060 5.641619 6.322961 0.969942 1.553622 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:-1.573,-.0871,-.6416;-2.3991,1.0314,-.7209;-2.2723,-1.2893,-.7191;-.5806,-.0338,-1.6528;-.8986,-.0492,.71;-.2883,-.8534,.9037;-.3806,.8176,.9029;1.8498,.8815,1.9532;2.2394,1.4893,-1.2693;4.386,.2423,-.7124;.4347,2.071,1.1343;.847,2.2368,.2449;.6605,-2.0087,1.1363;1.09,-2.1293,.2479;-.2547,2.7541,1.254;.05,-2.7632,1.2559;1.4474,2.0551,-1.333;.7816,1.5194,-1.7861;2.4683,.1384,1.8647;1.936,-.6685,1.9551;3.4282,.1891,-.639;3.2035,.1777,.3274;-1.5633,-3.5434,.8402;-2.0275,-2.909,.2719;-2.2318,-4.0962,1.253;1.6683,-1.8873,-1.3304;.948,-1.4306,-1.7865;2.3922,-1.2365,-1.2671;-1.9456,3.3511,.8391;-2.6715,3.8297,1.2478;-2.3363,2.6695,.2703; 0.4739292 0.4627531 0.3210780 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99332048735 -1012.99332049 1 1.009868749406e+03 -4.606378707608e+03 1.481058178044e+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. PT94S Fri Sep 30 00:32:35 2022 -24.66337 -24.66140 -24.66139 -19.18070 -19.15488 -19.14881 -19.14875 -19.14846 -19.14844 -19.14357 -19.13573 -19.13565 -6.88401 -1.21996 -1.17815 -1.17533 -1.08381 -1.04970 -1.04655 -1.04097 -1.03454 -1.03186 -1.03044 -1.02121 -1.01675 -0.60944 -0.60257 -0.57406 -0.57304 -0.57175 -0.56193 -0.56121 -0.55288 -0.54946 -0.54642 -0.53836 -0.52060 -0.51329 -0.46994 -0.44835 -0.44417 -0.44170 -0.43421 -0.42797 -0.41836 -0.41781 -0.41158 -0.40771 -0.40210 -0.39301 -0.38678 -0.38660 -0.37867 -0.35695 -0.35359 -0.35031 -0.34249 -0.34090 -0.33998 -0.33173 -0.33046 -0.01680 0.00437 0.00604 0.02922 0.04026 0.05534 0.05817 0.07000 0.07466 0.09761 0.09942 0.10237 0.11281 0.12002 0.12166 0.12736 0.13239 0.14331 0.14875 0.15178 0.15802 0.16290 0.17317 0.17599 0.17605 0.18614 0.18814 0.19221 0.19269 0.20060 0.20148 0.20573 0.20738 0.21937 0.22620 0.23280 0.23902 0.24272 0.24343 0.24627 0.24982 0.25008 0.25823 0.25837 0.26380 0.26972 0.27732 0.28297 0.28527 0.29025 0.29486 0.29942 0.31514 0.32000 0.32226 0.32360 0.33272 0.35029 0.35091 0.36164 0.37101 0.38512 0.40170 0.41028 0.42444 0.43439 0.44507 0.45980 0.48125 0.48804 0.49208 0.49558 0.50276 0.52455 0.52703 0.52894 0.53316 0.54021 0.54356 0.55298 0.55917 0.56307 0.56331 0.57747 0.59400 0.59996 0.60621 0.61214 0.62914 0.63209 0.64332 0.66979 0.67959 0.69518 0.70308 0.77279 0.90268 0.91100 0.92884 0.94138 0.94838 0.95830 0.95980 0.97568 0.97650 0.99066 0.99328 0.99664 1.00278 1.02336 1.02369 1.03419 1.03716 1.04332 1.05181 1.07318 1.07561 1.07709 1.08395 1.08530 1.09441 1.12393 1.13017 1.16790 1.21167 1.21546 1.22796 1.24894 1.25956 1.28403 1.29038 1.29272 1.31035 1.31320 1.31763 1.32903 1.34265 1.34357 1.36774 1.37574 1.37880 1.38527 1.39659 1.39900 1.40189 1.40606 1.43297 1.43341 1.44784 1.44919 1.45539 1.47877 1.48297 1.49600 1.49890 1.50377 1.50754 1.51672 1.53532 1.53588 1.54515 1.55395 1.55758 1.60171 1.61559 1.62758 1.64173 1.65207 1.67669 1.70762 1.71861 1.72709 1.73218 1.74617 1.74789 1.76639 1.77790 1.78962 1.79779 1.84719 1.84777 1.98128 1.98336 2.00246 2.02450 2.03411 2.06860 2.08709 2.12051 2.15611 2.16338 2.19076 2.19110 2.21249 2.23462 2.24050 2.25448 2.27542 2.30499 2.34112 2.34216 2.36399 2.37176 2.38423 2.43633 2.44259 2.45875 2.48266 2.50448 2.61249 2.62093 2.64752 2.65107 2.66651 2.69011 2.70116 2.73327 2.77563 2.79543 2.83041 2.83103 2.86214 2.90982 2.94420 3.05500 3.07407 3.08135 3.09162 3.09792 3.11025 3.11513 3.11801 3.12829 3.13729 3.14079 3.15690 3.17035 3.17372 3.19686 3.21051 3.22677 3.25157 3.28203 3.30166 3.30548 3.30819 3.31364 3.32337 3.33802 3.36132 3.44061 3.58858 3.67125 3.67632 3.69613 3.69950 3.71546 3.72200 3.73068 3.76539 3.78988 3.79388 3.81329 3.81681 3.83253 3.83915 3.86893 3.87169 3.88094 3.88393 3.90391 3.90615 3.91092 3.92775 3.94870 3.95424 3.97063 3.97993 4.07310 4.23224 4.25366 4.38666 4.63237 4.65562 4.93740 4.94374 4.99468 4.99938 5.00401 5.00499 5.04174 5.05017 5.12845 5.35074 5.36403 5.37483 5.39386 5.39460 5.41330 5.43125 5.47686 5.53880 5.61531 5.62951 5.63149 5.63437 5.63592 5.65109 5.65882 5.68193 5.78054 6.30565 6.32996 6.39734 6.40545 6.43055 6.44342 6.47085 6.62891 6.67484 14.54483 49.86093 49.86116 49.89870 49.90907 49.91926 49.92686 49.93929 49.94250 49.97374 66.82434 66.83703 66.85101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.927010 -0.356445 -0.356566 -0.424654 -0.854761 0.521427 0.521781 0.322955 0.349559 0.316628 -0.835592 0.404730 -0.835169 0.404670 0.416237 0.416004 -0.574566 0.262028 -0.596316 0.322771 -0.751593 0.393154 -0.618311 0.298670 0.304403 -0.574318 0.262023 0.349471 -0.618831 0.304849 0.298751 0.00000 -0.2488 -0.0087 2.2943 2.3078 -67.9260 -78.4642 -84.8722 0.5679 -10.8392 -0.6130 9.1615 -1.3767 -7.7847 0.5679 -10.8392 -0.6130 30.3805 -12.1347 -7.5856 -75.0373 10.1545 1.5816 -17.3850 -1.1193 46.9561 -2.4528 -1343.4006 -1647.9832 -706.3705 -4.9893 -151.0553 21.5181 -11.8372 -29.8787 -1.7005 -418.5409 -434.8124 -391.5175 -0.7959 -70.3944 -2.1601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9933205 RMSD=2.078e-09 Dipole=0.0275563,0.5454853,-0.7253079 Quadrupole=-1.0526699,-7.1162551,8.168925,-0.2776838,-0.0123205,6.8177001 PG=C01 [X(B1F3H18O9)] 0 -0.0237351373 -1.5247242235 -0.5912605889 0 1.1326922929 -2.1621417133 -1.0342166761 0 -1.190397655 -2.1090550103 -1.0786364653 0 -0.0501900136 -1.4906926165 0.8259171931 0 0.0187269423 -0.1080230393 -1.1151155443 0 -0.809650616 0.4556149984 -0.8851598954 0 0.8631382502 0.4169631428 -0.8542332524 0 0.8436161389 2.7635824697 -0.0959939668 0 1.3377336078 0.855957889 2.553954172 0 -0.0004316995 2.7811636842 3.5417864178 0 2.0796076825 1.192068244 -0.3971079512 0 2.1984366579 0.8879723978 0.5419030723 0 -2.004550678 1.2867668213 -0.4723987775 0 -2.1724522868 0.9907612788 0.4616815407 0 2.8000309585 0.7827560798 -0.916454569 0 -2.7232351534 0.9097467013 -1.0180861799 0 1.9410973479 0.2443352509 2.0920534441 0 1.4271817153 -0.5605799101 1.9385969762 0 0.0676931201 3.141417451 0.3487853789 0 -0.7080812421 2.8006057905 -0.1251697154 0 -0.0026037687 2.1315077174 2.8322529274 0 0.0252222931 2.6278221147 1.9735143722 0 -3.4319134599 -0.5653546701 -1.8583799213 0 -2.7913601388 -1.2813990728 -1.7249314912 0 -3.9378027357 -0.7806941634 -2.6461765432 0 -2.0057245064 0.338319502 2.0206735391 0 -1.5262184056 -0.4910653705 1.8877144339 0 -1.3910991428 0.9211853017 2.5044599294 0 3.4702590835 -0.7242759033 -1.7333913257 0 3.9966981435 -0.9662598326 -2.4996833736 0 2.7933100894 -1.4100864211 -1.6229753912 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 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:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1102.4937366898 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) -0.0352770187 0.000000 1.392780 0.000000 1.392867 2.324121 0.000000 1.417833 2.304377 2.304294 0.000000 1.511049 2.338133 2.338256 2.384142 0.000000 2.150763 3.263061 2.599987 2.700496 1.027997 0.000000 2.150779 2.599391 3.263148 2.701152 1.027959 1.673521 0.000000 4.403085 5.022607 5.370791 4.443835 3.156766 2.946657 2.466157 0.000000 4.172963 4.693180 5.327144 3.227880 4.016355 4.074192 3.468962 3.302334 0.000000 5.968525 6.830816 6.832171 5.062329 5.480374 5.065655 5.065588 3.734457 2.544193 0.000000 3.441324 3.543061 4.696257 3.637174 2.540276 3.021320 1.513126 2.021881 3.061391 4.729342 0.000000 3.470333 3.594880 4.805468 3.285580 2.913563 3.357385 1.988484 2.400076 2.188649 4.173547 0.994151 0.000000 3.441256 4.696052 3.544288 3.635854 2.540113 1.512935 3.020926 3.230282 4.529379 4.728995 4.085950 4.341998 0.000000 3.471792 4.806505 3.598037 3.285465 2.914598 1.989370 3.357929 3.542678 4.088665 4.172560 4.342587 4.372833 0.994141 0.000000 3.661130 3.386194 4.930760 4.040815 2.927218 3.624611 1.972113 2.902480 3.766618 5.631353 0.977889 1.581073 4.851311 5.164118 0.000000 3.660072 4.930004 3.386210 4.038270 2.926367 1.971221 3.623777 4.124244 5.408681 5.631012 4.851043 5.163031 0.977970 1.581024 5.525661 0.000000 3.767003 4.027184 5.039641 2.928933 3.755742 4.058947 3.142038 3.512638 0.975440 3.508099 2.667078 1.698075 4.819877 4.487377 3.174710 5.645506 0.000000 3.071630 3.389594 4.284063 2.070216 3.393186 3.742950 3.012248 3.940833 1.547012 3.971844 2.992149 2.154969 4.582835 4.188711 3.441015 5.303753 0.967237 0.000000 4.760769 5.583427 5.584603 4.658111 3.564305 3.083162 3.082635 0.970899 3.420394 3.213982 2.898986 3.107310 2.899701 3.107462 3.824890 3.825960 3.865451 4.252116 0.000000 4.403868 5.370631 5.024589 4.444393 3.157272 2.467161 2.946526 1.552413 3.891622 3.734664 3.229946 3.542739 2.023143 2.400899 4.123676 2.904048 4.297528 4.485092 0.970882 0.000000 5.008884 5.888456 5.889676 4.141012 4.538466 4.156814 4.156844 3.112914 1.871091 0.962027 3.955619 3.411255 3.955010 3.410155 4.871006 4.870282 2.808432 3.176514 2.681878 3.113156 0.000000 4.880995 5.763392 5.764665 4.276076 4.126079 3.686125 3.685940 2.229588 2.280153 1.575960 3.449890 3.130407 3.449768 3.129757 4.410868 4.410836 3.060333 3.483191 1.704502 2.229812 0.992237 0.000000 3.760540 4.905568 2.831149 4.415626 3.559286 2.977549 4.518930 5.698068 6.651192 7.220530 5.966634 6.290816 2.718209 3.064380 6.445290 1.839631 6.717944 6.166674 5.555086 4.664008 6.405878 6.068903 0.000000 3.000694 4.080561 1.914626 3.750286 3.105684 2.765792 4.122852 5.677003 6.318748 7.213322 5.622053 5.894301 2.963677 3.213571 6.014817 2.303343 6.268444 5.633570 5.660017 4.854076 6.339797 6.074014 0.969967 0.000000 4.482877 5.496975 3.430737 5.260519 4.295435 3.796706 5.262554 6.475129 7.586256 8.153564 6.720069 7.113490 3.568917 3.989148 7.129847 2.642620 7.619906 7.060571 6.355844 5.441717 7.347101 6.976037 0.960687 1.553618 0.000000 3.771129 5.043245 4.032384 2.932037 3.759095 3.144554 4.062222 4.298945 3.425062 3.507488 4.823328 4.490418 2.667389 1.698215 5.649737 3.174179 3.948586 3.549592 3.866734 3.514452 2.808323 3.060848 4.230567 4.155751 5.173452 0.000000 3.077535 4.289520 3.395571 2.074928 3.398612 3.016373 3.748575 4.488201 3.234280 3.971330 4.588609 4.193568 2.993263 2.155690 5.310595 3.440756 3.550331 2.954656 4.254855 3.944129 3.176703 3.484507 4.203619 3.908506 5.143519 0.967204 0.000000 4.175601 5.329039 4.696937 3.229969 4.018483 3.470499 4.076352 3.892395 2.730061 2.543525 4.531918 4.091149 3.061317 2.188218 5.411783 3.766039 3.425163 3.233966 3.421175 3.303587 1.870895 2.280456 5.040744 4.969895 5.992591 0.975472 1.546960 0.000000 3.762071 2.832053 4.905919 4.419391 3.560212 4.519875 2.978662 4.663205 5.042433 7.222278 2.718812 3.064937 5.967239 6.292844 1.840581 6.445236 4.232088 4.205289 5.554863 5.698219 6.407916 6.070090 6.905133 6.286361 7.464298 6.723727 6.175077 6.655804 0.000000 4.485292 3.432238 5.498301 5.264214 4.298587 5.265871 3.800001 5.443471 5.994149 8.155954 3.571336 3.990385 6.723169 7.117446 2.645313 7.132463 5.174464 5.144446 6.357977 6.477850 7.349838 6.978506 7.467012 6.839392 7.938022 7.626574 7.069489 7.591591 0.960676 0.000000 3.002219 1.915692 4.081028 3.753540 3.106703 4.123899 2.766702 4.853091 4.969950 7.214315 2.963669 3.212732 5.622838 5.896496 2.303861 6.014964 4.155095 3.908039 5.659772 5.677419 6.341063 6.074681 6.286684 5.587083 6.837467 6.274060 5.641619 6.322961 0.969942 1.553622 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:-1.573,-.0871,-.6416;-2.3991,1.0314,-.7209;-2.2723,-1.2893,-.7191;-.5806,-.0338,-1.6528;-.8986,-.0492,.71;-.2883,-.8534,.9037;-.3806,.8176,.9029;1.8498,.8815,1.9532;2.2394,1.4893,-1.2693;4.386,.2423,-.7124;.4347,2.071,1.1343;.847,2.2368,.2449;.6605,-2.0087,1.1363;1.09,-2.1293,.2479;-.2547,2.7541,1.254;.05,-2.7632,1.2559;1.4474,2.0551,-1.333;.7816,1.5194,-1.7861;2.4683,.1384,1.8647;1.936,-.6685,1.9551;3.4282,.1891,-.639;3.2035,.1777,.3274;-1.5633,-3.5434,.8402;-2.0275,-2.909,.2719;-2.2318,-4.0962,1.253;1.6683,-1.8873,-1.3304;.948,-1.4306,-1.7865;2.3922,-1.2365,-1.2671;-1.9456,3.3511,.8391;-2.6715,3.8297,1.2478;-2.3363,2.6695,.2703; 0.4739292 0.4627531 0.3210780 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99332048735 -1012.99332049 1 1.009868749406e+03 -4.606378707608e+03 1.481058178044e+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 7.7128 160.75 0.0119 0.000 61 62 0.67448 61 64 -0.15822 -1012.70988165 2 Singlet-A 7.7632 159.71 0.0739 0.000 60 62 0.67236 60 64 -0.14488 3 Singlet-A 7.9148 156.65 0.0345 0.000 57 63 -0.24556 58 62 0.55305 58 64 0.21394 59 63 0.25198 4 Singlet-A 7.9188 156.57 0.0710 0.000 57 62 -0.29281 57 64 -0.16457 58 63 0.33236 59 62 0.47523 59 64 0.14139 5 Singlet-A 8.0158 154.68 0.0105 0.000 57 62 0.53001 59 62 0.40662 59 64 -0.14275 6 Singlet-A 8.1959 151.28 0.0905 0.000 55 62 -0.37376 55 64 0.23277 56 62 0.48104 56 64 -0.11089 58 62 -0.10337 61 64 -0.14617 7 Singlet-A 8.2485 150.31 0.0068 0.000 54 63 -0.10118 55 62 0.49012 55 64 -0.12987 56 62 0.38266 58 62 -0.18619 8 Singlet-A 8.4004 147.59 0.0438 0.000 54 62 0.53528 56 63 -0.15213 57 62 -0.15278 58 63 -0.12634 59 62 0.14953 59 64 -0.10436 60 64 0.25851 61 63 0.16321 9 Singlet-A 8.4883 146.06 0.0001 0.000 56 62 0.15426 60 63 0.27516 61 62 0.11397 61 64 0.60898 10 Singlet-A 8.5149 145.61 0.0096 0.000 54 62 -0.23187 57 62 0.10022 58 63 0.13472 60 64 0.46468 61 63 0.41501 11 Singlet-A 8.5703 144.67 0.0002 0.000 55 62 0.10861 56 62 0.24437 57 63 0.25706 58 62 0.37236 58 64 -0.28566 59 63 -0.31026 60 63 0.12905 12 Singlet-A 8.5786 144.53 0.0076 0.000 54 62 0.29654 57 62 0.24898 57 64 -0.15462 58 63 0.34358 59 62 -0.22427 59 64 0.19032 60 64 0.13848 61 63 -0.27462 13 Singlet-A 8.6096 144.01 0.0207 0.000 54 62 0.18563 57 62 0.12792 58 63 0.18431 60 62 -0.14437 60 64 -0.40372 61 63 0.44916 14 Singlet-A 8.6172 143.88 0.0014 0.000 60 63 0.61865 61 62 -0.14113 61 64 -0.25117 15 Singlet-A 8.8017 140.86 0.0093 0.000 57 64 0.40780 59 62 0.10390 59 64 0.53110 16 Singlet-A 8.8848 139.55 0.0007 0.000 57 63 0.38325 58 64 -0.21405 59 63 0.54099 17 Singlet-A 8.9275 138.88 0.0094 0.000 53 62 -0.24207 54 62 -0.11690 55 63 -0.10110 56 63 -0.33707 57 64 0.31279 58 63 0.35991 59 64 -0.23251 18 Singlet-A 8.9332 138.79 0.0000 0.000 55 62 0.15875 56 64 -0.32975 57 63 0.32003 58 64 0.43388 61 65 0.16766 19 Singlet-A 8.9573 138.42 0.0007 0.000 55 62 0.22493 55 64 0.31204 55 66 0.14413 56 64 -0.15838 57 63 -0.24982 58 64 -0.29493 61 65 0.31836 61 66 -0.11899 20 Singlet-A 8.9907 137.90 0.0052 0.000 53 62 0.10171 54 62 0.10223 54 64 -0.19012 55 63 0.14394 56 63 0.44615 57 64 0.34548 58 63 0.16761 59 64 -0.22870 60 65 -0.10084 PT6781S Fri Sep 30 00:46:43 2022 -24.66337 -24.66140 -24.66139 -19.18070 -19.15488 -19.14881 -19.14875 -19.14846 -19.14844 -19.14357 -19.13573 -19.13565 -6.88401 -1.21996 -1.17815 -1.17533 -1.08381 -1.04970 -1.04655 -1.04097 -1.03454 -1.03186 -1.03044 -1.02121 -1.01675 -0.60944 -0.60257 -0.57406 -0.57304 -0.57175 -0.56193 -0.56121 -0.55288 -0.54946 -0.54642 -0.53836 -0.52060 -0.51329 -0.46994 -0.44835 -0.44417 -0.44170 -0.43421 -0.42797 -0.41836 -0.41781 -0.41158 -0.40771 -0.40210 -0.39301 -0.38678 -0.38660 -0.37867 -0.35695 -0.35359 -0.35031 -0.34249 -0.34090 -0.33998 -0.33173 -0.33046 -0.01680 0.00437 0.00604 0.02922 0.04026 0.05534 0.05817 0.07000 0.07466 0.09761 0.09942 0.10237 0.11281 0.12002 0.12166 0.12736 0.13239 0.14331 0.14875 0.15178 0.15802 0.16290 0.17317 0.17599 0.17605 0.18614 0.18814 0.19221 0.19269 0.20060 0.20148 0.20573 0.20738 0.21937 0.22620 0.23280 0.23902 0.24272 0.24343 0.24627 0.24982 0.25008 0.25823 0.25837 0.26380 0.26972 0.27732 0.28297 0.28527 0.29025 0.29486 0.29942 0.31514 0.32000 0.32226 0.32360 0.33272 0.35029 0.35091 0.36164 0.37101 0.38512 0.40170 0.41028 0.42444 0.43439 0.44507 0.45980 0.48125 0.48804 0.49208 0.49558 0.50276 0.52455 0.52703 0.52894 0.53316 0.54021 0.54356 0.55298 0.55917 0.56307 0.56331 0.57747 0.59400 0.59996 0.60621 0.61214 0.62914 0.63209 0.64332 0.66979 0.67959 0.69518 0.70308 0.77279 0.90268 0.91100 0.92884 0.94138 0.94838 0.95830 0.95980 0.97568 0.97650 0.99066 0.99328 0.99664 1.00278 1.02336 1.02369 1.03419 1.03716 1.04332 1.05181 1.07318 1.07561 1.07709 1.08395 1.08530 1.09441 1.12393 1.13017 1.16790 1.21167 1.21546 1.22796 1.24894 1.25956 1.28403 1.29038 1.29272 1.31035 1.31320 1.31763 1.32903 1.34265 1.34357 1.36774 1.37574 1.37880 1.38527 1.39659 1.39900 1.40189 1.40606 1.43297 1.43341 1.44784 1.44919 1.45539 1.47877 1.48297 1.49600 1.49890 1.50377 1.50754 1.51672 1.53532 1.53588 1.54515 1.55395 1.55758 1.60171 1.61559 1.62758 1.64173 1.65207 1.67669 1.70762 1.71861 1.72709 1.73218 1.74617 1.74789 1.76639 1.77790 1.78962 1.79779 1.84719 1.84777 1.98128 1.98336 2.00246 2.02450 2.03411 2.06860 2.08709 2.12051 2.15611 2.16338 2.19076 2.19110 2.21249 2.23462 2.24050 2.25448 2.27542 2.30499 2.34112 2.34216 2.36399 2.37176 2.38423 2.43633 2.44259 2.45875 2.48266 2.50448 2.61249 2.62093 2.64752 2.65107 2.66651 2.69011 2.70116 2.73327 2.77563 2.79543 2.83041 2.83103 2.86214 2.90982 2.94420 3.05500 3.07407 3.08135 3.09162 3.09792 3.11025 3.11513 3.11801 3.12829 3.13729 3.14079 3.15690 3.17035 3.17372 3.19686 3.21051 3.22677 3.25157 3.28203 3.30166 3.30548 3.30819 3.31364 3.32337 3.33802 3.36132 3.44061 3.58858 3.67125 3.67632 3.69613 3.69950 3.71546 3.72200 3.73068 3.76539 3.78988 3.79388 3.81329 3.81681 3.83253 3.83915 3.86893 3.87169 3.88094 3.88393 3.90391 3.90615 3.91092 3.92775 3.94870 3.95424 3.97063 3.97993 4.07310 4.23224 4.25366 4.38666 4.63237 4.65562 4.93740 4.94374 4.99468 4.99938 5.00401 5.00499 5.04174 5.05017 5.12845 5.35074 5.36403 5.37483 5.39386 5.39460 5.41330 5.43125 5.47686 5.53880 5.61531 5.62951 5.63149 5.63437 5.63592 5.65109 5.65882 5.68193 5.78054 6.30565 6.32996 6.39734 6.40545 6.43055 6.44342 6.47085 6.62891 6.67484 14.54483 49.86093 49.86116 49.89870 49.90907 49.91926 49.92686 49.93929 49.94250 49.97374 66.82434 66.83703 66.85101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.927010 -0.356445 -0.356566 -0.424654 -0.854761 0.521427 0.521781 0.322955 0.349559 0.316628 -0.835592 0.404730 -0.835169 0.404670 0.416237 0.416004 -0.574566 0.262028 -0.596316 0.322771 -0.751593 0.393154 -0.618311 0.298670 0.304403 -0.574318 0.262023 0.349471 -0.618831 0.304849 0.298751 -0.00000 -0.2488 -0.0087 2.2943 2.3078 -67.9260 -78.4642 -84.8722 0.5679 -10.8392 -0.6130 9.1615 -1.3767 -7.7847 0.5679 -10.8392 -0.6130 30.3805 -12.1347 -7.5856 -75.0373 10.1545 1.5816 -17.3850 -1.1193 46.9561 -2.4528 -1343.4006 -1647.9832 -706.3705 -4.9893 -151.0553 21.5181 -11.8372 -29.8787 -1.7005 -418.5409 -434.8124 -391.5175 -0.7959 -70.3944 -2.1601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9933205 RMSD=2.078e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0237351373 -1.5247242235 -0.5912605889 0 1.1326922929 -2.1621417133 -1.0342166761 0 -1.190397655 -2.1090550103 -1.0786364653 0 -0.0501900136 -1.4906926165 0.8259171931 0 0.0187269423 -0.1080230393 -1.1151155443 0 -0.809650616 0.4556149984 -0.8851598954 0 0.8631382502 0.4169631428 -0.8542332524 0 0.8436161389 2.7635824697 -0.0959939668 0 1.3377336078 0.855957889 2.553954172 0 -0.0004316995 2.7811636842 3.5417864178 0 2.0796076825 1.192068244 -0.3971079512 0 2.1984366579 0.8879723978 0.5419030723 0 -2.004550678 1.2867668213 -0.4723987775 0 -2.1724522868 0.9907612788 0.4616815407 0 2.8000309585 0.7827560798 -0.916454569 0 -2.7232351534 0.9097467013 -1.0180861799 0 1.9410973479 0.2443352509 2.0920534441 0 1.4271817153 -0.5605799101 1.9385969762 0 0.0676931201 3.141417451 0.3487853789 0 -0.7080812421 2.8006057905 -0.1251697154 0 -0.0026037687 2.1315077174 2.8322529274 0 0.0252222931 2.6278221147 1.9735143722 0 -3.4319134599 -0.5653546701 -1.8583799213 0 -2.7913601388 -1.2813990728 -1.7249314912 0 -3.9378027357 -0.7806941634 -2.6461765432 0 -2.0057245064 0.338319502 2.0206735391 0 -1.5262184056 -0.4910653705 1.8877144339 0 -1.3910991428 0.9211853017 2.5044599294 0 3.4702590835 -0.7242759033 -1.7333913257 0 3.9966981435 -0.9662598326 -2.4996833736 0 2.7933100894 -1.4100864211 -1.6229753912 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 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:-.0237,-1.5247,-.5913;1.1327,-2.1621,-1.0342;-1.1904,-2.1091,-1.0786;-.0502,-1.4907,.8259;.0187,-.108,-1.1151;-.8097,.4556,-.8852;.8631,.417,-.8542;.8436,2.7636,-.096;1.3377,.856,2.554;-.0004,2.7812,3.5418;2.0796,1.1921,-.3971;2.1984,.888,.5419;-2.0046,1.2868,-.4724;-2.1725,.9908,.4617;2.8,.7828,-.9165;-2.7232,.9097,-1.0181;1.9411,.2443,2.0921;1.4272,-.5606,1.9386;.0677,3.1414,.3488;-.7081,2.8006,-.1252;-.0026,2.1315,2.8323;.0252,2.6278,1.9735;-3.4319,-.5654,-1.8584;-2.7914,-1.2814,-1.7249;-3.9378,-.7807,-2.6462;-2.0057,.3383,2.0207;-1.5262,-.4911,1.8877;-1.3911,.9212,2.5045;3.4703,-.7243,-1.7334;3.9967,-.9663,-2.4997;2.7933,-1.4101,-1.623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1102.4937366898 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) -0.0352770187 0.000000 1.392780 0.000000 1.392867 2.324121 0.000000 1.417833 2.304377 2.304294 0.000000 1.511049 2.338133 2.338256 2.384142 0.000000 2.150763 3.263061 2.599987 2.700496 1.027997 0.000000 2.150779 2.599391 3.263148 2.701152 1.027959 1.673521 0.000000 4.403085 5.022607 5.370791 4.443835 3.156766 2.946657 2.466157 0.000000 4.172963 4.693180 5.327144 3.227880 4.016355 4.074192 3.468962 3.302334 0.000000 5.968525 6.830816 6.832171 5.062329 5.480374 5.065655 5.065588 3.734457 2.544193 0.000000 3.441324 3.543061 4.696257 3.637174 2.540276 3.021320 1.513126 2.021881 3.061391 4.729342 0.000000 3.470333 3.594880 4.805468 3.285580 2.913563 3.357385 1.988484 2.400076 2.188649 4.173547 0.994151 0.000000 3.441256 4.696052 3.544288 3.635854 2.540113 1.512935 3.020926 3.230282 4.529379 4.728995 4.085950 4.341998 0.000000 3.471792 4.806505 3.598037 3.285465 2.914598 1.989370 3.357929 3.542678 4.088665 4.172560 4.342587 4.372833 0.994141 0.000000 3.661130 3.386194 4.930760 4.040815 2.927218 3.624611 1.972113 2.902480 3.766618 5.631353 0.977889 1.581073 4.851311 5.164118 0.000000 3.660072 4.930004 3.386210 4.038270 2.926367 1.971221 3.623777 4.124244 5.408681 5.631012 4.851043 5.163031 0.977970 1.581024 5.525661 0.000000 3.767003 4.027184 5.039641 2.928933 3.755742 4.058947 3.142038 3.512638 0.975440 3.508099 2.667078 1.698075 4.819877 4.487377 3.174710 5.645506 0.000000 3.071630 3.389594 4.284063 2.070216 3.393186 3.742950 3.012248 3.940833 1.547012 3.971844 2.992149 2.154969 4.582835 4.188711 3.441015 5.303753 0.967237 0.000000 4.760769 5.583427 5.584603 4.658111 3.564305 3.083162 3.082635 0.970899 3.420394 3.213982 2.898986 3.107310 2.899701 3.107462 3.824890 3.825960 3.865451 4.252116 0.000000 4.403868 5.370631 5.024589 4.444393 3.157272 2.467161 2.946526 1.552413 3.891622 3.734664 3.229946 3.542739 2.023143 2.400899 4.123676 2.904048 4.297528 4.485092 0.970882 0.000000 5.008884 5.888456 5.889676 4.141012 4.538466 4.156814 4.156844 3.112914 1.871091 0.962027 3.955619 3.411255 3.955010 3.410155 4.871006 4.870282 2.808432 3.176514 2.681878 3.113156 0.000000 4.880995 5.763392 5.764665 4.276076 4.126079 3.686125 3.685940 2.229588 2.280153 1.575960 3.449890 3.130407 3.449768 3.129757 4.410868 4.410836 3.060333 3.483191 1.704502 2.229812 0.992237 0.000000 3.760540 4.905568 2.831149 4.415626 3.559286 2.977549 4.518930 5.698068 6.651192 7.220530 5.966634 6.290816 2.718209 3.064380 6.445290 1.839631 6.717944 6.166674 5.555086 4.664008 6.405878 6.068903 0.000000 3.000694 4.080561 1.914626 3.750286 3.105684 2.765792 4.122852 5.677003 6.318748 7.213322 5.622053 5.894301 2.963677 3.213571 6.014817 2.303343 6.268444 5.633570 5.660017 4.854076 6.339797 6.074014 0.969967 0.000000 4.482877 5.496975 3.430737 5.260519 4.295435 3.796706 5.262554 6.475129 7.586256 8.153564 6.720069 7.113490 3.568917 3.989148 7.129847 2.642620 7.619906 7.060571 6.355844 5.441717 7.347101 6.976037 0.960687 1.553618 0.000000 3.771129 5.043245 4.032384 2.932037 3.759095 3.144554 4.062222 4.298945 3.425062 3.507488 4.823328 4.490418 2.667389 1.698215 5.649737 3.174179 3.948586 3.549592 3.866734 3.514452 2.808323 3.060848 4.230567 4.155751 5.173452 0.000000 3.077535 4.289520 3.395571 2.074928 3.398612 3.016373 3.748575 4.488201 3.234280 3.971330 4.588609 4.193568 2.993263 2.155690 5.310595 3.440756 3.550331 2.954656 4.254855 3.944129 3.176703 3.484507 4.203619 3.908506 5.143519 0.967204 0.000000 4.175601 5.329039 4.696937 3.229969 4.018483 3.470499 4.076352 3.892395 2.730061 2.543525 4.531918 4.091149 3.061317 2.188218 5.411783 3.766039 3.425163 3.233966 3.421175 3.303587 1.870895 2.280456 5.040744 4.969895 5.992591 0.975472 1.546960 0.000000 3.762071 2.832053 4.905919 4.419391 3.560212 4.519875 2.978662 4.663205 5.042433 7.222278 2.718812 3.064937 5.967239 6.292844 1.840581 6.445236 4.232088 4.205289 5.554863 5.698219 6.407916 6.070090 6.905133 6.286361 7.464298 6.723727 6.175077 6.655804 0.000000 4.485292 3.432238 5.498301 5.264214 4.298587 5.265871 3.800001 5.443471 5.994149 8.155954 3.571336 3.990385 6.723169 7.117446 2.645313 7.132463 5.174464 5.144446 6.357977 6.477850 7.349838 6.978506 7.467012 6.839392 7.938022 7.626574 7.069489 7.591591 0.960676 0.000000 3.002219 1.915692 4.081028 3.753540 3.106703 4.123899 2.766702 4.853091 4.969950 7.214315 2.963669 3.212732 5.622838 5.896496 2.303861 6.014964 4.155095 3.908039 5.659772 5.677419 6.341063 6.074681 6.286684 5.587083 6.837467 6.274060 5.641619 6.322961 0.969942 1.553622 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:-1.573,-.0871,-.6416;-2.3991,1.0314,-.7209;-2.2723,-1.2893,-.7191;-.5806,-.0338,-1.6528;-.8986,-.0492,.71;-.2883,-.8534,.9037;-.3806,.8176,.9029;1.8498,.8815,1.9532;2.2394,1.4893,-1.2693;4.386,.2423,-.7124;.4347,2.071,1.1343;.847,2.2368,.2449;.6605,-2.0087,1.1363;1.09,-2.1293,.2479;-.2547,2.7541,1.254;.05,-2.7632,1.2559;1.4474,2.0551,-1.333;.7816,1.5194,-1.7861;2.4683,.1384,1.8647;1.936,-.6685,1.9551;3.4282,.1891,-.639;3.2035,.1777,.3274;-1.5633,-3.5434,.8402;-2.0275,-2.909,.2719;-2.2318,-4.0962,1.253;1.6683,-1.8873,-1.3304;.948,-1.4306,-1.7865;2.3922,-1.2365,-1.2671;-1.9456,3.3511,.8391;-2.6715,3.8297,1.2478;-2.3363,2.6695,.2703; 0.4739292 0.4627531 0.3210780 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.35D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00061281771 -1013.04381255184 -0.043199734127 -1013.04404493986 -0.000232388019 -1013.04435430487 -0.000309365010 -1013.04437467328 -0.000020368414 -1013.04437603924 -0.000001365958 -1013.04437612848 -0.000000089244 -1013.04437614227 -0.000000013782 -1013.04437614252 -0.000000000251 -1013.04437614255 -0.000000000031 -1013.04437614 10 1.009726224397e+03 -4.606654084301e+03 1.481425024090e+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. PT3280.600S Fri Sep 30 00:53:34 2022 -24.65950 -24.65808 -24.65807 -19.17581 -19.15327 -19.14693 -19.14687 -19.14676 -19.14674 -19.14311 -19.13474 -19.13465 -6.87168 -1.21447 -1.17338 -1.17049 -1.07876 -1.04726 -1.04380 -1.03799 -1.03163 -1.02912 -1.02827 -1.01865 -1.01418 -0.60382 -0.59741 -0.57074 -0.57034 -0.56893 -0.55906 -0.55804 -0.54952 -0.54718 -0.54419 -0.53457 -0.51603 -0.50897 -0.46837 -0.44679 -0.44278 -0.43896 -0.43151 -0.42547 -0.41793 -0.41571 -0.40971 -0.40680 -0.40070 -0.39139 -0.38503 -0.38467 -0.37733 -0.35530 -0.35239 -0.34900 -0.34202 -0.33996 -0.33945 -0.33128 -0.32999 -0.01663 0.00469 0.00581 0.02852 0.03985 0.05493 0.05729 0.06903 0.07330 0.09629 0.09834 0.10169 0.11176 0.11851 0.12189 0.12528 0.13130 0.14092 0.14687 0.15092 0.15489 0.16153 0.17064 0.17398 0.17515 0.18340 0.18389 0.18731 0.19049 0.19689 0.19753 0.20354 0.20359 0.21744 0.22219 0.22752 0.23086 0.23579 0.23744 0.23781 0.24558 0.24722 0.25560 0.25689 0.26057 0.26382 0.27241 0.27862 0.28010 0.28174 0.28381 0.29138 0.30200 0.30244 0.30804 0.31672 0.32118 0.33701 0.33796 0.35155 0.37047 0.37460 0.38066 0.39353 0.39534 0.40773 0.41819 0.44346 0.44932 0.45766 0.46051 0.46879 0.47451 0.47787 0.48170 0.49514 0.49555 0.50369 0.50626 0.51067 0.52554 0.52745 0.52763 0.54046 0.54624 0.55243 0.55308 0.56390 0.57030 0.58185 0.58587 0.59498 0.59893 0.60211 0.61871 0.63078 0.63243 0.64378 0.65372 0.65937 0.67495 0.68575 0.68713 0.69174 0.69365 0.70804 0.71292 0.73663 0.73742 0.75931 0.76832 0.77207 0.77256 0.78936 0.79037 0.79358 0.79785 0.80803 0.83545 0.83834 0.84121 0.84875 0.85560 0.86662 0.88031 0.88727 0.89911 0.90000 0.90075 0.91343 0.91593 0.92212 0.93435 0.94326 0.94515 0.95438 0.95536 0.96230 0.97001 0.98109 0.99679 0.99727 1.01026 1.01196 1.01508 1.02166 1.02725 1.03251 1.04749 1.05004 1.05392 1.06235 1.06402 1.08356 1.09275 1.09805 1.09854 1.10880 1.11973 1.12049 1.13470 1.14107 1.14115 1.14643 1.15290 1.15609 1.15773 1.17540 1.18532 1.18817 1.19178 1.20397 1.20706 1.21310 1.22412 1.23054 1.24258 1.24588 1.25254 1.26129 1.26161 1.27279 1.28432 1.30240 1.30723 1.30778 1.31643 1.32682 1.32732 1.33717 1.34632 1.36622 1.36918 1.37389 1.38465 1.39334 1.40280 1.40547 1.41681 1.41866 1.42416 1.42892 1.43620 1.45269 1.45481 1.47013 1.47545 1.48732 1.49595 1.50851 1.51056 1.51791 1.53125 1.53951 1.54588 1.55336 1.57503 1.58375 1.58733 1.59572 1.60541 1.61698 1.62650 1.64686 1.65479 1.67320 1.68370 1.69207 1.70778 1.72010 1.74414 1.75999 1.76551 1.77667 1.78080 1.79990 1.82301 1.83097 1.87400 1.87676 1.88749 1.91961 1.92624 1.94602 1.97265 1.97579 2.00174 2.02358 2.03356 2.03701 2.05641 2.07165 2.09298 2.10966 2.11146 2.13781 2.14782 2.17957 2.20000 2.20483 2.22264 2.23733 2.25491 2.28692 2.31654 2.33084 2.38142 2.42931 2.55045 2.55157 2.59740 2.64396 2.69196 2.69990 2.70171 2.72499 2.73246 2.74364 2.76494 2.77512 2.78252 2.78413 2.79647 2.82452 2.85988 2.86034 2.89974 2.95549 3.00454 3.01269 3.01499 3.04946 3.10554 3.12751 3.13667 3.15412 3.15597 3.17213 3.19901 3.20970 3.23080 3.24475 3.25011 3.28381 3.29110 3.31361 3.31506 3.32323 3.32399 3.34103 3.35365 3.36933 3.37877 3.38945 3.39499 3.39773 3.40000 3.41936 3.42008 3.43651 3.43690 3.44205 3.45573 3.45791 3.47081 3.47869 3.48370 3.48435 3.49678 3.49923 3.52934 3.53419 3.54137 3.55228 3.57971 3.58215 3.61685 3.62385 3.70980 3.71653 3.73387 3.73678 3.76626 3.79380 3.84143 3.84578 3.88889 3.89595 3.92712 3.97896 3.98708 4.02377 4.05233 4.07049 4.07749 4.13118 4.14083 4.14235 4.15761 4.18163 4.18982 4.21425 4.23151 4.27151 4.27217 4.27657 4.28898 4.30301 4.31449 4.32130 4.32944 4.34466 4.34539 4.35386 4.37289 4.37826 4.45067 4.59171 4.61005 4.61657 4.61735 4.65830 4.66993 4.67091 4.68818 4.69684 4.70030 4.71089 4.71649 4.73514 4.73899 4.74210 4.77083 4.78288 4.80428 4.80843 4.81965 4.83208 4.84361 4.86134 4.86570 4.87884 4.89372 4.90339 4.91910 4.95967 4.97840 4.99693 5.01824 5.03869 5.04381 5.05454 5.06068 5.06449 5.08562 5.08765 5.09472 5.10993 5.11805 5.13206 5.14532 5.14912 5.16789 5.17273 5.19527 5.19772 5.23995 5.24404 5.25623 5.25928 5.26491 5.26869 5.28449 5.28797 5.29402 5.29857 5.30191 5.31395 5.32258 5.34247 5.34272 5.36155 5.36910 5.37604 5.37869 5.40065 5.40129 5.41833 5.42252 5.44096 5.45120 5.45752 5.46251 5.46594 5.47285 5.47594 5.48445 5.50510 5.52626 5.55088 5.56451 5.56513 5.58896 5.59243 5.60425 5.61186 5.61557 5.64270 5.65547 5.65712 5.68547 5.72751 5.73938 5.75108 5.75430 5.75839 5.77821 5.78003 5.79263 5.79718 5.79841 5.82243 5.83353 5.85109 5.93144 5.95601 6.09292 6.42332 6.44629 6.50017 6.53975 6.58730 6.58905 6.63493 6.64044 6.64258 6.65360 6.68484 6.71364 6.74013 6.74285 6.75176 6.77878 6.85887 6.89944 6.90776 6.92949 6.93735 6.94318 6.95496 6.98612 6.99216 7.00156 7.00306 7.01223 7.02639 7.03787 7.03868 7.05110 7.06543 7.07651 7.10301 7.13529 7.13727 7.16228 7.19127 7.22954 7.33264 7.36778 7.41762 7.45345 7.46548 7.66215 8.01468 8.03291 14.31791 14.31850 14.33922 14.36881 14.37241 14.38581 14.39032 14.39207 14.39263 14.40234 14.40655 14.41404 14.41975 14.42436 14.42936 14.43105 14.43191 14.43696 14.44319 14.46339 14.47034 14.47058 14.47455 14.49824 14.50450 14.50645 14.58698 14.65949 14.65950 14.66356 14.67383 14.68340 14.68561 14.69883 14.70897 14.79024 14.93674 15.02738 15.04117 15.05436 15.06655 15.07403 15.07713 15.08300 15.08494 16.02451 19.33352 19.34705 19.36546 19.37717 19.38342 19.39380 19.40315 19.40473 19.46993 19.49687 19.53781 19.57031 19.57535 19.62084 19.62711 49.98419 49.98602 50.00299 50.04186 50.04947 50.06131 50.06751 50.06844 50.10347 66.98556 67.07958 67.08082 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 1.262320 -0.456732 -0.457444 -0.478556 -1.093697 0.646734 0.646763 0.271404 0.337954 0.274562 -0.826603 0.426726 -0.826650 0.426726 0.362219 0.362432 -0.599576 0.267260 -0.540593 0.271234 -0.717317 0.438430 -0.587655 0.339201 0.246765 -0.599451 0.267076 0.338101 -0.587836 0.247012 0.339191 -0.00000 0.0097 0.0048 2.2473 2.2473 -67.8908 -77.2323 -84.0979 0.5032 -10.2240 -0.5776 8.5162 -0.8253 -7.6909 0.5032 -10.2240 -0.5776 32.1403 -11.5055 -7.1769 -71.0867 9.8047 1.3072 -16.4950 -1.0626 45.6728 -2.3999 -1345.3969 -1626.9464 -704.0926 -4.1342 -143.6484 19.4345 -11.7981 -26.4362 -1.5136 -424.1359 -430.1034 -387.8507 -0.3942 -70.2314 -2.0991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0443761 RMSD=3.338e-09 Dipole=0.0271567,0.6071465,-0.6421752 Quadrupole=-0.6402515,-6.8833018,7.5235532,-0.2746574,-0.0000272,6.512441 PG=C01 [X(B1F3H18O9)] 0 -0.0237351373 -1.5247242235 -0.5912605889 0 1.1326922929 -2.1621417133 -1.0342166761 0 -1.190397655 -2.1090550103 -1.0786364653 0 -0.0501900136 -1.4906926165 0.8259171931 0 0.0187269423 -0.1080230393 -1.1151155443 0 -0.809650616 0.4556149984 -0.8851598954 0 0.8631382502 0.4169631428 -0.8542332524 0 0.8436161389 2.7635824697 -0.0959939668 0 1.3377336078 0.855957889 2.553954172 0 -0.0004316995 2.7811636842 3.5417864178 0 2.0796076825 1.192068244 -0.3971079512 0 2.1984366579 0.8879723978 0.5419030723 0 -2.004550678 1.2867668213 -0.4723987775 0 -2.1724522868 0.9907612788 0.4616815407 0 2.8000309585 0.7827560798 -0.916454569 0 -2.7232351534 0.9097467013 -1.0180861799 0 1.9410973479 0.2443352509 2.0920534441 0 1.4271817153 -0.5605799101 1.9385969762 0 0.0676931201 3.141417451 0.3487853789 0 -0.7080812421 2.8006057905 -0.1251697154 0 -0.0026037687 2.1315077174 2.8322529274 0 0.0252222931 2.6278221147 1.9735143722 0 -3.4319134599 -0.5653546701 -1.8583799213 0 -2.7913601388 -1.2813990728 -1.7249314912 0 -3.9378027357 -0.7806941634 -2.6461765432 0 -2.0057245064 0.338319502 2.0206735391 0 -1.5262184056 -0.4910653705 1.8877144339 0 -1.3910991428 0.9211853017 2.5044599294 0 3.4702590835 -0.7242759033 -1.7333913257 0 3.9966981435 -0.9662598326 -2.4996833736 0 2.7933100894 -1.4100864211 -1.6229753912