Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization acidity/ CONF3 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6305,-.1104,.2294;-2.91,-.65,.1111;-.7604,-1.183,.6508;-1.1757,.3328,-1.0315;-1.5633,.9923,1.1497;-1.998,.7696,1.9734;.1169,1.8647,1.4108;1.1357,-.8426,1.5241;.0003,-1.5098,-2.2065;2.7695,-.5219,-1.0149;2.6412,-.5319,-.0451;1.4042,1.8676,-1.3614;.5094,1.515,-1.4067;2.1283,-1.1706,-1.342;1.9686,1.0669,-1.3222;1.992,-.428,1.6714;1.7638,.5278,1.6934;1.049,2.1413,1.4242;1.2667,2.2229,.476;.4714,-2.2064,-1.7426;.0913,-2.1368,-.8576; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141417/Gau-16341.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141417/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 3 5 5 7 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 21 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.3937 1.444 1.4118 1.4378 1.9774 0.9576 1.9112 0.9723 0.9627 0.9604 0.9782 0.969 1.8056 1.8382 0.9628 0.9804 1.8765 1.9946 0.9828 1.7852 0.9763 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 10 8 8 11 7 7 17 12 9 9 14 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 21 3 4 5 4 5 5 21 6 7 7 14 15 15 15 19 19 20 11 17 17 17 19 19 18 14 21 21 20 106.882 109.9651 113.211 107.4391 110.7774 108.4157 113.2814 110.5549 118.5931 112.8126 103.9536 96.8649 103.7726 103.754 92.7125 99.0733 164.8194 98.4461 102.4589 99.0805 97.4024 102.952 97.6246 162.0843 97.3446 101.3785 96.0578 154.6005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 5 10 10 16 5 10 10 16 7 11 15 17 7 11 15 17 18 16 12 18 18 16 12 18 8 2 1 1 8 2 1 1 -1 -1 -1 -1 -2 -2 -2 -2 169.4353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.9416 169.3079 166.551 172.4691 184.3919 176.448 185.264 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 15 15 11 15 13 15 10 10 8 8 11 11 7 17 9 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 14 14 16 16 16 16 18 18 20 20 3 3 3 5 5 5 5 5 5 21 18 18 18 18 12 12 12 12 16 16 16 16 14 14 19 19 20 20 18 18 18 18 19 19 21 21 21 21 21 6 7 6 7 6 7 20 17 19 17 19 13 19 13 19 8 17 8 17 20 20 18 18 9 21 7 19 7 19 12 12 3 3 91.8992 -26.0928 -144.3446 48.3314 -179.1382 -71.7122 60.8183 170.6315 -56.8381 32.113 -50.0746 47.7747 79.4811 177.3304 -84.8268 8.5849 20.3448 113.7564 -16.5104 -119.7106 87.5563 -15.6439 54.4401 -46.3792 39.4671 -64.9277 62.1713 -40.169 8.8488 -94.5217 107.8 4.4295 -45.4201 54.0288 -28.1086 70.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 668.7415878089 21 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= 286 RedAO= T EigKep= 2.77D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 31 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00136 0.00324 0.00496 0.00687 0.00773 0.00919 0.01229 0.01456 0.01842 0.02065 0.02373 0.02643 0.02969 0.03155 0.04063 0.04661 0.04979 0.05465 0.05715 0.05956 0.06153 0.06550 0.06806 0.07070 0.07480 0.07773 0.08282 0.08513 0.09515 0.10124 0.10513 0.10729 0.11391 0.12112 0.13438 0.15813 0.18104 0.20275 0.20914 0.22769 0.26029 0.36499 0.40131 0.43437 0.45174 0.49094 0.49835 0.50166 0.52321 0.52682 0.53801 0.54472 0.55079 0.55765 0.55993 0.60631 -1.23071109e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64927 2.75802 2.70472 2.71985 3.69042 1.81302 3.52705 1.84506 1.83240 1.82693 1.85281 1.84027 3.50037 3.52232 1.83063 1.85449 3.59616 3.70622 1.85531 3.49507 1.84800 1.83384 1.87437 1.92464 1.96820 1.85333 1.93827 1.90160 1.94420 1.92318 2.14341 2.08326 1.80867 1.68648 1.77051 1.80868 1.64623 1.76350 2.81345 1.75271 1.79472 1.76200 1.63672 1.79312 1.71131 2.77138 1.73740 1.75144 1.71543 2.57646 2.92281 2.89887 2.91532 2.86598 3.00438 3.24362 3.07886 3.25655 1.63934 -0.41967 -2.48448 0.60638 -3.07341 -1.49841 1.10499 2.74938 -0.93041 0.51629 -0.88442 0.81939 1.62269 -2.95668 -1.41504 0.24521 0.40663 2.06688 -0.32306 -2.13988 1.44762 -0.36919 0.95475 -0.78713 0.62789 -1.20129 0.90525 -0.87569 0.16409 -1.62925 1.92593 0.13259 -0.75997 0.91119 -0.43042 1.33863 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00012 -0.00017 0.00002 0.00001 -0.00015 0.00001 0.00018 -0.00001 -0.00000 0.00002 0.00001 -0.00004 0.00049 -0.00004 0.00002 -0.00004 0.00025 0.00105 -0.00002 0.00042 -0.00001 0.00001 -0.00000 0.00000 -0.00004 -0.00000 0.00009 -0.00004 0.00034 -0.00001 0.00019 -0.00052 0.00002 -0.00036 0.00048 -0.00005 0.00025 0.00028 -0.00002 -0.00002 0.00000 -0.00010 -0.00001 -0.00002 -0.00008 -0.00048 -0.00045 -0.00000 -0.00030 -0.00065 0.00020 0.00012 -0.00023 -0.00008 -0.00023 -0.00043 -0.00014 -0.00023 -0.00039 -0.00039 -0.00039 0.00020 -0.00060 0.00017 -0.00063 0.00015 -0.00065 -0.00066 0.00073 0.00067 0.00021 0.00015 -0.00023 0.00003 -0.00025 0.00001 -0.00041 -0.00041 0.00006 0.00006 -0.00018 0.00006 -0.00056 -0.00060 -0.00024 -0.00010 -0.00035 -0.00032 -0.00038 -0.00035 0.00052 0.00049 0.00096 0.00043 -0.00004 0.00004 0.00001 -0.00006 0.00016 0.00000 0.00011 -0.00000 -0.00002 -0.00000 -0.00004 -0.00001 -0.00009 0.00030 -0.00001 -0.00001 0.00017 -0.00002 -0.00000 -0.00019 -0.00002 -0.00001 -0.00003 -0.00008 0.00008 0.00006 -0.00006 0.00002 -0.00011 -0.00003 -0.00003 -0.00001 0.00004 0.00006 0.00011 -0.00004 0.00017 -0.00007 -0.00005 -0.00012 0.00001 0.00003 -0.00002 -0.00006 -0.00001 0.00008 -0.00011 -0.00001 -0.00006 -0.00010 0.00002 0.00001 -0.00009 -0.00000 -0.00011 0.00019 0.00016 -0.00009 -0.00026 -0.00018 -0.00022 0.00010 -0.00004 0.00012 -0.00002 0.00006 -0.00008 0.00001 0.00005 0.00004 -0.00008 -0.00009 -0.00017 -0.00002 -0.00011 0.00004 -0.00003 -0.00002 0.00007 0.00009 -0.00018 -0.00028 0.00007 0.00008 0.00015 0.00020 0.00006 0.00011 -0.00006 0.00000 -0.00011 -0.00015 0.00012 -0.00001 0.00008 -0.00013 0.00003 -0.00005 0.00001 0.00001 0.00029 -0.00002 -0.00002 0.00001 -0.00003 -0.00005 0.00040 0.00026 0.00001 -0.00004 0.00042 0.00102 -0.00003 0.00023 -0.00002 0.00001 -0.00003 -0.00008 0.00003 0.00006 0.00003 -0.00002 0.00022 -0.00004 0.00015 -0.00053 0.00006 -0.00030 0.00058 -0.00009 0.00042 0.00021 -0.00007 -0.00014 0.00001 -0.00008 -0.00003 -0.00008 -0.00010 -0.00040 -0.00056 -0.00002 -0.00036 -0.00075 0.00022 0.00012 -0.00032 -0.00008 -0.00034 -0.00024 0.00002 -0.00032 -0.00065 -0.00058 -0.00061 0.00030 -0.00064 0.00028 -0.00065 0.00021 -0.00073 -0.00065 0.00077 0.00070 0.00013 0.00006 -0.00041 0.00001 -0.00036 0.00005 -0.00044 -0.00043 0.00013 0.00014 -0.00036 -0.00022 -0.00049 -0.00051 -0.00009 0.00010 -0.00029 -0.00021 -0.00044 -0.00035 0.00041 0.00034 0.00107 0.00041 2.64934 2.75789 2.70475 2.71981 3.69043 1.81302 3.52734 1.84504 1.83238 1.82694 1.85278 1.84022 3.50077 3.52258 1.83064 1.85444 3.59658 3.70724 1.85529 3.49530 1.84797 1.83385 1.87435 1.92456 1.96823 1.85339 1.93830 1.90159 1.94442 1.92315 2.14356 2.08272 1.80872 1.68618 1.77109 1.80859 1.64665 1.76371 2.81338 1.75257 1.79473 1.76192 1.63669 1.79304 1.71121 2.77098 1.73684 1.75142 1.71507 2.57571 2.92303 2.89899 2.91500 2.86590 3.00404 3.24338 3.07887 3.25623 1.63869 -0.42024 -2.48509 0.60668 -3.07405 -1.49813 1.10433 2.74958 -0.93114 0.51564 -0.88364 0.82010 1.62282 -2.95663 -1.41544 0.24522 0.40626 2.06693 -0.32351 -2.14031 1.44776 -0.36904 0.95439 -0.78735 0.62741 -1.20180 0.90515 -0.87559 0.16380 -1.62945 1.92549 0.13224 -0.75956 0.91153 -0.42934 1.33904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001728 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.915505e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 7 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 21 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.4019 1.4595 1.4313 1.4393 1.9529 0.9594 1.8664 0.9764 0.9697 0.9668 0.9805 0.9738 1.8523 1.8639 0.9687 0.9814 1.903 1.9612 0.9818 1.8495 0.9779 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 10 8 8 11 7 7 17 12 9 9 14 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 21 3 4 5 4 5 5 21 6 7 7 14 15 15 15 19 19 20 11 17 17 17 19 19 18 14 21 21 20 107.3938 110.2737 112.7695 106.1881 111.0546 108.9539 111.3943 110.1902 122.8081 119.3618 103.6291 96.628 101.4427 103.6295 94.3222 101.041 161.1988 100.4226 102.8297 100.955 93.7774 102.7382 98.0506 158.7887 99.5456 100.3502 98.2867 147.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 5 10 10 16 5 10 10 7 11 15 17 7 11 15 18 16 12 18 18 16 12 8 2 1 1 8 2 1 -1 -1 -1 -1 -2 -2 -2 167.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.0928 167.0356 164.2083 172.1383 185.8457 176.4056 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 15 15 11 15 13 15 10 10 8 8 11 11 7 17 9 1 1 1 1 1 1 1 1 1 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 14 14 16 16 16 16 18 18 20 3 3 3 5 5 5 5 5 5 21 18 18 18 18 12 12 12 12 16 16 16 16 14 14 19 19 20 20 18 18 18 18 19 19 21 21 21 21 6 7 6 7 6 7 20 17 19 17 19 13 19 13 19 8 17 8 17 20 20 18 18 9 21 7 19 7 19 12 12 3 93.927 -24.0451 -142.3501 34.743 -176.0933 -85.8526 63.3112 157.5277 -53.3086 29.5814 -50.6734 46.9478 92.9732 -169.4056 -81.0757 14.0497 23.298 118.4234 -18.5102 -122.6058 82.9428 -21.1528 54.7031 -45.0994 35.9757 -68.8287 51.8668 -50.1736 9.4018 -93.3489 110.3477 7.5969 -43.543 52.2071 -24.6612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0217268244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6305,-.1104,.2294;-2.91,-.65,.1111;-.7604,-1.183,.6508;-1.1757,.3328,-1.0315;-1.5633,.9923,1.1497;-1.998,.7696,1.9734;.1169,1.8647,1.4108;1.1357,-.8426,1.5241;.0003,-1.5098,-2.2065;2.7695,-.5219,-1.0149;2.6412,-.5318,-.0451;1.4041,1.8676,-1.3614;.5094,1.515,-1.4067;2.1283,-1.1706,-1.342;1.9686,1.0669,-1.3222;1.992,-.428,1.6714;1.7638,.5278,1.6934;1.0489,2.1413,1.4242;1.2667,2.2229,.476;.4714,-2.2064,-1.7426;.0913,-2.1368,-.8576; 0.000000 1.393723 0.000000 1.443963 2.279550 0.000000 1.411755 2.297645 2.302159 0.000000 1.437805 2.364170 2.371768 2.311454 0.000000 1.987755 2.513049 2.663439 3.145890 0.957619 0.000000 2.889632 4.144304 3.261253 3.159483 1.911154 2.447185 0.000000 3.140739 4.289752 2.115137 3.640778 3.285098 3.552713 2.894945 0.000000 3.248277 3.818437 2.974762 2.481676 4.468698 5.163410 4.948293 3.956178 0.000000 4.590968 5.791449 3.958672 4.036729 5.074578 5.772965 4.314647 3.036145 3.172381 0.000000 4.301212 5.554723 3.532587 4.036031 4.629138 5.224098 3.773018 2.196697 3.549970 0.978243 0.000000 3.956234 5.207527 4.247324 3.019935 3.984691 4.888900 3.056465 3.967777 3.753876 2.773813 3.003390 0.000000 3.145987 4.322339 3.622698 2.092285 3.332325 4.274065 2.866088 3.813108 3.169826 3.067651 3.253943 0.962833 0.000000 4.209684 5.269436 3.509341 3.643188 4.951212 5.637635 4.564731 3.050752 2.321755 0.968984 1.533961 3.123361 3.136435 0.000000 4.092243 5.366805 4.049884 3.241881 4.311652 5.165616 3.396266 3.527216 3.360819 1.805614 2.153940 0.980434 1.528782 2.243264 0.000000 3.911828 5.149149 3.031055 4.233049 3.863863 4.176797 2.973288 0.962704 4.491680 2.798122 1.838163 3.848786 3.930369 3.106573 3.346203 0.000000 3.751171 5.072989 3.222578 4.012904 3.403078 3.779962 2.140007 1.516915 4.740276 3.073734 2.216995 3.355010 3.486892 3.497251 3.070250 0.982840 0.000000 3.698225 5.018871 3.862988 3.774948 2.866993 3.386326 0.972320 2.986856 5.254712 4.000265 3.440942 2.821466 2.949139 4.448098 3.089175 2.748014 1.785204 0.000000 3.728054 5.082463 3.967293 3.436603 3.158685 3.874605 1.524496 3.242381 4.767847 3.466298 3.122450 1.876481 2.149241 3.945045 2.250041 2.997035 2.145369 0.976296 0.000000 3.563690 4.158456 2.879706 3.109034 4.768318 5.363169 5.161718 3.601679 0.960423 2.940721 3.223876 4.196721 3.736642 1.994583 3.623849 4.138855 4.577260 5.409652 5.017270 0.000000 2.872684 3.486669 1.977416 2.781067 4.069143 4.563680 4.599823 2.904832 1.490278 3.131318 3.120599 4.244111 3.716373 2.305961 3.742130 3.595631 4.050233 4.942242 4.708173 0.965690 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7236,-.0993,.0437;-3.0428,.3502,.0414;-1.0694,.5149,-1.0876;-1.0637,.3487,1.2085;-1.6128,-1.5315,-.0187;-2.1698,-1.8818,-.7145;.1298,-2.3158,.0009;.7376,-.222,-1.9035;-.026,2.5653,.7981;2.6919,1.1556,-.0324;2.4485,.5594,-.7688;1.7268,-.5573,1.9243;.8033,-.2855,1.9085;2.0097,1.8435,-.0535;2.1645,.0682,1.3091;1.6198,-.607,-1.9227;1.527,-1.3795,-1.3223;1.0831,-2.5068,-.0111;1.4219,-1.9769,.7356;.2838,2.8432,-.0675;-.1859,2.2275,-.6445; 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0.000000 1.401931 0.000000 1.459481 2.306252 0.000000 1.431278 2.324765 2.311578 0.000000 1.439283 2.366179 2.389756 2.336302 0.000000 1.986246 2.432863 2.784674 3.145241 0.959408 0.000000 2.909668 4.139700 3.353612 3.202430 1.866435 2.481947 0.000000 2.930515 4.106099 1.947814 3.449251 3.061366 3.523072 2.864136 0.000000 3.005507 3.642384 2.827251 2.145261 4.198647 4.946928 4.766992 3.757663 0.000000 4.558936 5.785648 3.952801 3.965470 5.017360 5.841356 4.378990 3.088752 3.146489 0.000000 4.231518 5.508899 3.485624 3.938119 4.541694 5.287313 3.830176 2.251320 3.457142 0.980467 0.000000 3.869931 5.117568 4.226347 2.915237 3.868274 4.815168 3.038947 3.901475 3.528002 2.816056 3.032299 0.000000 3.039201 4.212321 3.572252 1.973517 3.211990 4.170457 2.855132 3.676541 2.890397 3.086276 3.241946 0.968728 0.000000 4.181888 5.270483 3.514245 3.555837 4.905507 5.709650 4.638117 3.102541 2.325937 0.973828 1.536108 3.125798 3.115295 0.000000 4.039898 5.324078 4.055592 3.153725 4.226682 5.158987 3.415879 3.517674 3.205343 1.852315 2.193543 0.981352 1.532815 2.257240 0.000000 3.743729 4.999223 2.890716 4.076455 3.676491 4.179801 2.961490 0.969667 4.302994 2.822527 1.863934 3.822815 3.842193 3.126467 3.353314 0.000000 3.663465 4.994347 3.181536 3.944473 3.270204 3.817911 2.147534 1.525437 4.578600 3.122972 2.265766 3.368760 3.461344 3.551326 3.109490 0.981789 0.000000 3.718638 5.022798 3.958475 3.810797 2.821555 3.437403 0.976363 3.025483 5.106366 4.088989 3.535670 2.836824 2.973854 4.544569 3.134078 2.802829 1.849510 0.000000 3.745415 5.086882 4.059780 3.464839 3.109002 3.897969 1.526653 3.271341 4.624729 3.562769 3.222703 1.903007 2.199486 4.040888 2.302128 3.046821 2.209890 0.977918 0.000000 3.436609 4.084363 2.820718 2.883228 4.628396 5.315414 5.115511 3.533897 0.966768 2.900144 3.159743 4.034607 3.533393 1.961245 3.507434 4.052488 4.523980 5.387056 4.983018 0.000000 2.832537 3.484577 1.952887 2.690760 4.025957 4.613769 4.653784 2.840898 1.487778 3.126179 3.078618 4.198376 3.635000 2.310157 3.728928 3.512834 4.036863 5.014334 4.778720 0.970427 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.677,-.0829,.043;-3.0182,.3234,.0831;-1.0677,.5388,-1.1285;-.9701,.4269,1.1783;-1.5295,-1.5141,.0044;-2.2429,-1.907,-.5027;.133,-2.361,.0531;.5672,-.2508,-1.8341;-.074,2.3409,.8101;2.6997,1.1826,-.1201;2.4059,.5888,-.8429;1.6956,-.5132,1.8913;.7724,-.2251,1.8366;2.0154,1.8752,-.0996;2.1644,.0954,1.2808;1.4658,-.604,-1.9235;1.4453,-1.3999,-1.349;1.0863,-2.5713,.0364;1.4396,-2.0289,.7694;.2644,2.7525,.0034;-.1963,2.2247,-.6681; 0.9772183 0.7199501 0.5886887 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -8.70839759e-01 8.84358421e-02 -2.70839474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001080720 0.002987749 0.002028138 -0.008235358 -0.002749759 0.000037291 0.008256289 -0.006965947 0.001516391 0.005741114 0.001908976 -0.008199623 0.003031074 0.004898939 0.002332630 -0.001627077 -0.000789947 0.001475476 -0.004869841 -0.001048290 -0.000242171 -0.005660950 -0.002380541 -0.000400629 -0.003200546 0.003366602 -0.002266367 0.002274205 0.002373035 -0.001465656 0.000519927 -0.000984676 0.002742520 0.002206527 0.003272497 0.001011566 -0.005568227 -0.002313011 -0.000684239 -0.001674437 -0.003508305 -0.001462935 0.001399536 -0.001458285 -0.001102335 0.003990940 -0.000531645 -0.000396937 -0.000359649 0.001986630 0.001482926 0.002644373 0.000545426 0.001803783 0.000695443 0.001875471 -0.002233443 0.004706621 -0.001127970 -0.001482812 -0.003189244 0.000643050 0.005506424 0.008256289 0.003217887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.056515083981 -783.056515482835 -0.000000398854 -783.056515479738 0.000000003097 -783.056515489248 -0.000000009509 -783.056515489367 -0.000000000120 -783.056515489380 -0.000000000013 -783.056515489 6 7.806826934448e+02 -3.219835772002e+03 9.824307744972e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT10563.600S Wed Jun 28 08:56:55 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.950613 -0.407937 -0.493918 -0.473905 -0.759987 0.251031 0.373972 0.278879 0.250009 -0.761333 0.382318 -0.704356 0.287788 0.362191 0.411718 -0.683533 0.385206 -0.752625 0.369167 -0.544223 0.278925 -1.00000 -24.52069 -24.51811 -24.50814 -19.01032 -18.99449 -18.98795 -18.98713 -18.98505 -18.98181 -6.72772 -1.06858 -1.02765 -1.02241 -0.90197 -0.88865 -0.88296 -0.87625 -0.87125 -0.86090 -0.44961 -0.41523 -0.40809 -0.39660 -0.39349 -0.39276 -0.38569 -0.36852 -0.36621 -0.31300 -0.30809 -0.29090 -0.28171 -0.27785 -0.27140 -0.26729 -0.26022 -0.25794 -0.24889 -0.24040 -0.22598 -0.20373 -0.19405 -0.19006 -0.18462 -0.18114 -0.17405 0.10288 0.12203 0.14108 0.14267 0.19171 0.19894 0.20759 0.22250 0.22822 0.23772 0.24510 0.25785 0.26363 0.27115 0.27561 0.28210 0.28336 0.29581 0.30795 0.31761 0.32458 0.33151 0.33658 0.34001 0.34345 0.35137 0.35639 0.36054 0.37039 0.37688 0.37998 0.38252 0.39329 0.39543 0.39950 0.41067 0.41561 0.42372 0.42743 0.43305 0.44879 0.46400 0.47228 0.49916 0.51634 0.52235 0.52951 0.55215 0.56647 0.58187 0.59641 0.60370 0.61213 0.62479 0.63875 0.65199 0.65973 0.67101 0.67767 0.68119 0.69884 0.70796 0.73767 0.74434 0.75996 0.76874 0.77006 0.77505 0.78417 0.89465 1.06893 1.08121 1.08239 1.09895 1.10220 1.12057 1.12839 1.13375 1.14218 1.15132 1.15828 1.16928 1.17326 1.19154 1.19609 1.20884 1.22672 1.23486 1.26506 1.30889 1.36103 1.37217 1.38716 1.39909 1.41122 1.41832 1.43892 1.45460 1.47532 1.48106 1.48965 1.50029 1.50172 1.51648 1.52527 1.52673 1.53244 1.55655 1.56529 1.57888 1.59160 1.60898 1.61805 1.62569 1.62708 1.64981 1.65808 1.67758 1.68571 1.73287 1.74889 1.77458 1.80695 1.82627 1.87096 1.88040 1.88397 1.91888 1.92980 1.94819 2.15799 2.16125 2.17818 2.20259 2.24615 2.27819 2.30681 2.31832 2.37117 2.37378 2.39883 2.40175 2.43172 2.46282 2.48930 2.51744 2.54551 2.69113 2.71386 2.74259 2.78199 2.81300 2.82259 2.83237 2.86555 2.89511 2.90439 2.93207 3.19320 3.22021 3.23707 3.24823 3.25132 3.26171 3.26604 3.28092 3.28916 3.29259 3.30327 3.33829 3.35574 3.46292 3.47162 3.48174 3.49859 3.50799 3.63680 3.79175 3.80522 3.84292 3.86979 3.90939 3.91225 3.92947 3.93938 3.94970 3.97317 3.98361 3.99835 4.00435 4.01730 4.04379 4.05351 4.05738 4.06475 4.07738 4.09611 4.21832 4.33779 4.35155 4.47337 4.77000 4.78772 5.13543 5.15406 5.16424 5.16613 5.18054 5.22121 5.42439 5.47516 5.51552 5.54845 5.57099 5.61909 5.69559 5.70304 5.80128 5.81351 5.82104 5.85586 6.44067 6.46121 6.50083 6.56043 6.56419 6.58863 6.63034 6.73357 6.75999 14.66580 50.01354 50.03948 50.05119 50.05515 50.06066 50.08631 66.96826 66.97536 66.98320 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 B F F F O H H H H O H O H H H O H O H O H 0.946715 -0.408089 -0.482188 -0.475350 -0.769601 0.263616 0.365670 0.290983 0.260476 -0.741623 0.374049 -0.693277 0.290716 0.355251 0.391742 -0.688188 0.367407 -0.726231 0.356490 -0.549280 0.270714 -1.00000 -1.14630640e+00 -4.79067364e-02 -2.13220231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9136 -0.1218 -0.5420 2.9661 -91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958 -8.6276 0.8266 7.8010 5.0497 2.1923 2.4958 -24.4491 1.8643 1.1323 -32.1132 -20.7006 -6.9743 -24.9737 12.5817 -1.1152 -3.8859 -1406.7222 -1079.3611 -536.0282 -14.3576 14.0754 38.4234 15.7763 -2.9602 -1.4362 -355.4815 -315.7217 -205.9085 15.1779 11.8596 18.7800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0565155 5.327E-9 1.72E-5 -6.2971082,-0.009644,6.3067522,-3.3131534,-1.5454419,-2.1667518 C01 [X(B1F3H11O6)] -1.0787798 -0.2731711 0.3512663 -0.000009154 0.000028984 0.000024855 0.000019012 -0.000010032 -0.000013717 0.000003339 0.000001942 0.000014422 -0.000006795 0.000000092 -0.000002887 0.000006791 -0.000027672 -0.000029256 0.000003742 -0.000004742 0.000004452 0.000010074 -0.000001181 0.000005075 0.000024182 0.000007103 -0.000007041 0.000009351 -0.000000114 0.000003790 -0.000046032 -0.000010704 0.000035476 0.000016717 0.000010819 -0.000051250 -0.000023025 -0.000017003 0.000002691 0.000005582 -0.000005802 -0.000021733 0.000034186 0.000003315 -0.000012792 -0.000001724 0.000012833 0.000004221 -0.000034044 0.000007332 0.000022220 0.000000560 -0.000001132 -0.000004394 0.000001042 0.000001780 -0.000011309 0.000003280 0.000012667 0.000031691 -0.000027170 -0.000007455 -0.000006852 0.000010087 -0.000001028 0.000012336 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5567,-.1609,.2468;-2.8612,-.6644,.1458;-.6963,-1.2607,.6716;-1.0803,.2439,-1.0407;-1.458,.9527,1.1532;-2.0658,.8377,1.8865;.126,1.9038,1.418;1.0181,-.8171,1.4828;-.0566,-1.3281,-2.0815;2.8039,-.5544,-1.0236;2.6433,-.578,-.0567;1.3444,1.8295,-1.365;.4637,1.4264,-1.3766;2.1564,-1.1889,-1.3793;1.9513,1.0587,-1.3429;1.902,-.4548,1.6491;1.734,.5106,1.7102;1.0538,2.2077,1.4314;1.2685,2.2868,.4807;.4558,-2.0854,-1.7674;.1239,-2.1554,-.8582; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization acidity/ CONF3 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5567,-.1609,.2468;-2.8612,-.6644,.1458;-.6963,-1.2607,.6716;-1.0803,.2439,-1.0407;-1.458,.9527,1.1532;-2.0658,.8377,1.8865;.126,1.9038,1.418;1.0181,-.8171,1.4828;-.0566,-1.3281,-2.0815;2.8039,-.5544,-1.0236;2.6433,-.578,-.0567;1.3444,1.8295,-1.365;.4637,1.4264,-1.3766;2.1564,-1.1889,-1.3793;1.9513,1.0587,-1.3429;1.902,-.4548,1.6491;1.734,.5106,1.7102;1.0538,2.2077,1.4314;1.2685,2.2868,.4807;.4558,-2.0854,-1.7674;.1239,-2.1554,-.8582; Optimization acidity/ 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/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 1 1 1 1 3 5 5 7 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 21 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.4019 1.4595 1.4313 1.4393 1.9529 0.9594 1.8664 0.9764 0.9697 0.9668 0.9805 0.9738 1.8523 1.8639 0.9687 0.9814 1.903 1.9612 0.9818 1.8495 0.9779 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 13 15 10 8 8 11 7 7 17 12 9 9 14 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 21 3 4 5 4 5 5 21 6 7 7 14 15 15 15 19 19 20 11 17 17 17 19 19 18 14 21 21 20 107.3938 110.2737 112.7695 106.1881 111.0546 108.9539 111.3943 110.1902 122.8081 119.3618 103.6291 96.628 101.4427 103.6295 94.3222 101.041 161.1988 100.4226 102.8297 100.955 93.7774 102.7382 98.0506 158.7887 99.5456 100.3502 98.2867 147.6205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 10 10 16 5 10 10 16 7 11 15 17 7 11 15 17 18 16 12 18 18 16 12 18 8 2 1 1 8 2 1 1 -1 -1 -1 -1 -2 -2 -2 -2 167.4646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0928 167.0356 164.2083 172.1383 185.8457 176.4056 186.5866 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 15 15 11 15 13 15 10 10 8 8 11 11 7 17 9 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 14 14 16 16 16 16 18 18 20 20 3 3 3 5 5 5 5 5 5 21 18 18 18 18 12 12 12 12 16 16 16 16 14 14 19 19 20 20 18 18 18 18 19 19 21 21 21 21 21 6 7 6 7 6 7 20 17 19 17 19 13 19 13 19 8 17 8 17 20 20 18 18 9 21 7 19 7 19 12 12 3 3 93.927 -24.0451 -142.3501 34.743 -176.0933 -85.8526 63.3112 157.5277 -53.3086 29.5814 -50.6734 46.9478 92.9732 -169.4056 -81.0757 14.0497 23.298 118.4234 -18.5102 -122.6058 82.9428 -21.1528 54.7031 -45.0994 35.9757 -68.8287 51.8668 -50.1736 9.4018 -93.3489 110.3477 7.5969 -43.543 52.2071 -24.6612 76.6977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00063 0.00094 0.00105 0.00188 0.00278 0.00402 0.00503 0.00610 0.00745 0.00847 0.00875 0.00978 0.01175 0.01244 0.01400 0.01471 0.01499 0.01672 0.01858 0.02020 0.02086 0.02153 0.02246 0.02571 0.02898 0.03134 0.03298 0.04591 0.05140 0.05399 0.05869 0.07542 0.07962 0.08487 0.09117 0.10300 0.10608 0.13839 0.15337 0.17016 0.18835 0.23660 0.25716 0.30445 0.38123 0.44567 0.44650 0.46003 0.47518 0.47953 0.49795 0.50412 0.50663 0.50943 0.52396 0.54727 Angle between quadratic step and forces= 65.69 degrees. 1 2 3 0.00133892 0.00000192 0.00000000 0.00000228 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64927 2.75802 2.70472 2.71985 3.69042 1.81302 3.52705 1.84506 1.83240 1.82693 1.85281 1.84027 3.50037 3.52232 1.83063 1.85449 3.59616 3.70622 1.85531 3.49507 1.84800 1.83384 1.87437 1.92464 1.96820 1.85333 1.93827 1.90160 1.94420 1.92318 2.14341 2.08326 1.80867 1.68648 1.77051 1.80868 1.64623 1.76350 2.81345 1.75271 1.79472 1.76200 1.63672 1.79312 1.71131 2.77138 1.73740 1.75144 1.71543 2.57646 2.92281 2.89887 2.91532 2.86598 3.00438 3.24362 3.07886 3.25655 1.63934 -0.41967 -2.48448 0.60638 -3.07341 -1.49841 1.10499 2.74938 -0.93041 0.51629 -0.88442 0.81939 1.62269 -2.95668 -1.41504 0.24521 0.40663 2.06688 -0.32306 -2.13988 1.44762 -0.36919 0.95475 -0.78713 0.62789 -1.20129 0.90525 -0.87569 0.16409 -1.62925 1.92593 0.13259 -0.75997 0.91119 -0.43042 1.33863 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 0.00009 -0.00013 0.00249 0.00002 0.00065 -0.00002 -0.00003 0.00005 -0.00013 -0.00008 0.00025 0.00121 -0.00002 -0.00006 0.00142 0.00178 -0.00005 0.00029 -0.00008 -0.00006 -0.00008 -0.00020 0.00024 0.00015 -0.00006 -0.00006 0.00014 -0.00007 0.00044 -0.00150 0.00027 -0.00019 0.00165 -0.00018 0.00130 0.00022 -0.00101 -0.00092 0.00007 0.00013 -0.00036 -0.00023 -0.00003 -0.00095 -0.00169 -0.00011 -0.00024 -0.00289 0.00050 0.00025 -0.00033 -0.00010 -0.00029 0.00019 0.00008 -0.00032 -0.00126 -0.00107 -0.00105 0.00144 -0.00113 0.00142 -0.00115 0.00131 -0.00126 -0.00153 0.00167 0.00165 -0.00023 -0.00025 -0.00107 0.00025 -0.00068 0.00064 -0.00145 -0.00139 0.00020 0.00026 -0.00085 -0.00118 -0.00115 -0.00128 -0.00094 -0.00047 -0.00031 -0.00004 -0.00122 -0.00096 0.00155 0.00113 0.00307 0.00125 -0.00006 -0.00000 0.00009 -0.00013 0.00249 0.00002 0.00065 -0.00002 -0.00003 0.00005 -0.00013 -0.00008 0.00025 0.00121 -0.00002 -0.00006 0.00142 0.00178 -0.00005 0.00029 -0.00008 -0.00006 -0.00008 -0.00020 0.00024 0.00015 -0.00006 -0.00006 0.00014 -0.00007 0.00044 -0.00151 0.00027 -0.00019 0.00164 -0.00018 0.00130 0.00022 -0.00101 -0.00092 0.00007 0.00013 -0.00036 -0.00023 -0.00003 -0.00095 -0.00169 -0.00011 -0.00025 -0.00289 0.00050 0.00025 -0.00033 -0.00010 -0.00029 0.00019 0.00008 -0.00032 -0.00126 -0.00107 -0.00105 0.00144 -0.00113 0.00142 -0.00116 0.00131 -0.00126 -0.00153 0.00167 0.00165 -0.00023 -0.00025 -0.00107 0.00025 -0.00068 0.00064 -0.00145 -0.00139 0.00020 0.00026 -0.00085 -0.00118 -0.00115 -0.00128 -0.00094 -0.00047 -0.00031 -0.00004 -0.00122 -0.00096 0.00155 0.00113 0.00307 0.00125 2.64921 2.75801 2.70481 2.71972 3.69291 1.81303 3.52770 1.84504 1.83238 1.82698 1.85268 1.84019 3.50062 3.52354 1.83061 1.85443 3.59759 3.70800 1.85526 3.49536 1.84791 1.83378 1.87430 1.92444 1.96844 1.85348 1.93821 1.90155 1.94434 1.92311 2.14385 2.08175 1.80894 1.68628 1.77215 1.80850 1.64753 1.76372 2.81244 1.75179 1.79478 1.76213 1.63636 1.79289 1.71127 2.77044 1.73571 1.75134 1.71518 2.57358 2.92331 2.89912 2.91500 2.86587 3.00409 3.24381 3.07894 3.25623 1.63808 -0.42073 -2.48553 0.60782 -3.07454 -1.49699 1.10383 2.75069 -0.93168 0.51477 -0.88275 0.82104 1.62246 -2.95694 -1.41611 0.24546 0.40595 2.06751 -0.32452 -2.14126 1.44782 -0.36893 0.95390 -0.78831 0.62674 -1.20257 0.90431 -0.87616 0.16378 -1.62929 1.92471 0.13163 -0.75842 0.91231 -0.42735 1.33988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.005224 0.001340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996723e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6880884641 21 21 21 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) -0.0222998939 0.000000 1.401931 0.000000 1.459481 2.306252 0.000000 1.431278 2.324765 2.311578 0.000000 1.439283 2.366179 2.389756 2.336302 0.000000 1.986246 2.432863 2.784674 3.145241 0.959408 0.000000 2.909668 4.139700 3.353612 3.202430 1.866435 2.481947 0.000000 2.930515 4.106099 1.947814 3.449251 3.061366 3.523072 2.864136 0.000000 3.005507 3.642384 2.827251 2.145261 4.198647 4.946928 4.766992 3.757663 0.000000 4.558936 5.785648 3.952801 3.965470 5.017360 5.841356 4.378990 3.088752 3.146489 0.000000 4.231518 5.508899 3.485624 3.938119 4.541694 5.287313 3.830176 2.251320 3.457142 0.980467 0.000000 3.869931 5.117568 4.226347 2.915237 3.868274 4.815168 3.038947 3.901475 3.528002 2.816056 3.032299 0.000000 3.039201 4.212321 3.572252 1.973517 3.211990 4.170457 2.855132 3.676541 2.890397 3.086276 3.241946 0.968728 0.000000 4.181888 5.270483 3.514245 3.555837 4.905507 5.709650 4.638117 3.102541 2.325937 0.973828 1.536108 3.125798 3.115295 0.000000 4.039898 5.324078 4.055592 3.153725 4.226682 5.158987 3.415879 3.517674 3.205343 1.852315 2.193543 0.981352 1.532815 2.257240 0.000000 3.743729 4.999223 2.890716 4.076455 3.676491 4.179801 2.961490 0.969667 4.302994 2.822527 1.863934 3.822815 3.842193 3.126467 3.353314 0.000000 3.663465 4.994347 3.181536 3.944473 3.270204 3.817911 2.147534 1.525437 4.578600 3.122972 2.265766 3.368760 3.461344 3.551326 3.109490 0.981789 0.000000 3.718638 5.022798 3.958475 3.810797 2.821555 3.437403 0.976363 3.025483 5.106366 4.088989 3.535670 2.836824 2.973854 4.544569 3.134078 2.802829 1.849510 0.000000 3.745415 5.086882 4.059780 3.464839 3.109002 3.897969 1.526653 3.271341 4.624729 3.562769 3.222703 1.903007 2.199486 4.040888 2.302128 3.046821 2.209890 0.977918 0.000000 3.436609 4.084363 2.820718 2.883228 4.628396 5.315414 5.115511 3.533897 0.966768 2.900144 3.159743 4.034607 3.533393 1.961245 3.507434 4.052488 4.523980 5.387056 4.983018 0.000000 2.832537 3.484577 1.952887 2.690760 4.025957 4.613769 4.653784 2.840898 1.487778 3.126179 3.078618 4.198376 3.635000 2.310157 3.728928 3.512834 4.036863 5.014334 4.778720 0.970427 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.677,-.0829,.043;-3.0182,.3234,.0831;-1.0677,.5388,-1.1285;-.9701,.4269,1.1783;-1.5295,-1.5141,.0044;-2.2429,-1.907,-.5027;.133,-2.361,.0531;.5672,-.2508,-1.8341;-.074,2.3409,.8101;2.6997,1.1826,-.1201;2.4059,.5888,-.8429;1.6956,-.5132,1.8913;.7724,-.2251,1.8366;2.0154,1.8752,-.0996;2.1644,.0954,1.2808;1.4658,-.604,-1.9235;1.4453,-1.3999,-1.349;1.0863,-2.5713,.0364;1.4396,-2.0289,.7694;.2644,2.7525,.0034;-.1963,2.2247,-.6681; 0.9772183 0.7199501 0.5886887 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= 286 RedAO= T EigKep= 2.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056515489367 -783.056515489 1 7.806826958952e+02 -3.219835780316e+03 9.824307803613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.38D+01 9.40D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.92D+00 2.77D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.34D-02 2.10D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.58D-04 1.41D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.26D-07 4.76D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 5.30D-10 2.05D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 6.10D-13 7.20D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 6.77D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.519 1.298 70.899 0.394 0.362 64.525 83.078 0.978 81.508 1.134 0.710 79.460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3244S Wed Jun 28 09:03:42 2023 -24.52069 -24.51811 -24.50814 -19.01032 -18.99449 -18.98795 -18.98713 -18.98505 -18.98181 -6.72772 -1.06858 -1.02765 -1.02241 -0.90197 -0.88865 -0.88296 -0.87625 -0.87125 -0.86090 -0.44961 -0.41523 -0.40809 -0.39660 -0.39349 -0.39276 -0.38569 -0.36852 -0.36621 -0.31300 -0.30809 -0.29090 -0.28171 -0.27785 -0.27140 -0.26729 -0.26022 -0.25794 -0.24889 -0.24040 -0.22598 -0.20373 -0.19405 -0.19006 -0.18462 -0.18114 -0.17405 0.10288 0.12203 0.14108 0.14267 0.19171 0.19894 0.20759 0.22250 0.22822 0.23772 0.24510 0.25785 0.26363 0.27115 0.27561 0.28210 0.28336 0.29581 0.30795 0.31761 0.32458 0.33151 0.33658 0.34001 0.34345 0.35137 0.35639 0.36054 0.37039 0.37688 0.37998 0.38252 0.39329 0.39543 0.39950 0.41067 0.41561 0.42372 0.42743 0.43305 0.44879 0.46400 0.47228 0.49916 0.51634 0.52235 0.52951 0.55215 0.56647 0.58187 0.59641 0.60370 0.61213 0.62479 0.63875 0.65199 0.65973 0.67101 0.67767 0.68119 0.69884 0.70796 0.73767 0.74434 0.75996 0.76874 0.77006 0.77505 0.78417 0.89465 1.06893 1.08121 1.08239 1.09895 1.10220 1.12057 1.12839 1.13375 1.14218 1.15132 1.15828 1.16928 1.17326 1.19154 1.19609 1.20884 1.22672 1.23486 1.26506 1.30889 1.36103 1.37217 1.38716 1.39909 1.41122 1.41832 1.43892 1.45460 1.47532 1.48106 1.48965 1.50029 1.50172 1.51648 1.52527 1.52673 1.53244 1.55655 1.56529 1.57888 1.59160 1.60898 1.61805 1.62569 1.62708 1.64981 1.65808 1.67758 1.68571 1.73287 1.74889 1.77458 1.80695 1.82627 1.87096 1.88040 1.88397 1.91888 1.92980 1.94819 2.15799 2.16125 2.17818 2.20259 2.24615 2.27819 2.30681 2.31832 2.37117 2.37378 2.39883 2.40175 2.43172 2.46282 2.48930 2.51744 2.54551 2.69113 2.71386 2.74259 2.78199 2.81300 2.82259 2.83237 2.86555 2.89511 2.90439 2.93207 3.19320 3.22021 3.23707 3.24823 3.25132 3.26171 3.26604 3.28092 3.28916 3.29259 3.30327 3.33829 3.35574 3.46292 3.47162 3.48174 3.49859 3.50799 3.63680 3.79175 3.80522 3.84292 3.86979 3.90939 3.91225 3.92947 3.93938 3.94970 3.97317 3.98361 3.99835 4.00435 4.01730 4.04379 4.05351 4.05738 4.06475 4.07738 4.09611 4.21832 4.33779 4.35155 4.47337 4.77000 4.78772 5.13543 5.15405 5.16424 5.16613 5.18054 5.22121 5.42439 5.47516 5.51552 5.54845 5.57099 5.61909 5.69559 5.70304 5.80128 5.81351 5.82104 5.85586 6.44067 6.46121 6.50083 6.56043 6.56419 6.58863 6.63034 6.73357 6.75999 14.66580 50.01354 50.03948 50.05119 50.05515 50.06066 50.08631 66.96826 66.97536 66.98320 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 B F F F O H H H H O H O H H H O H O H O H 0.946716 -0.408089 -0.482188 -0.475350 -0.769601 0.263616 0.365670 0.290983 0.260476 -0.741623 0.374048 -0.693278 0.290716 0.355251 0.391742 -0.688188 0.367407 -0.726231 0.356490 -0.549280 0.270714 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.946716 -0.408089 -0.482188 -0.475350 -0.505985 -0.012323 -0.010820 -0.029798 -0.004071 -0.018090 -1.00000 -1.14630681e+00 -4.79063955e-02 -2.13220330e-01 7.15188082e+01 1.29828818e+00 7.08990086e+01 3.94127465e-01 3.62156423e-01 6.45251274e+01 -8.2390 0.0002 0.0012 0.0013 5.6023 7.0800 52.3438 60.3466 66.4941 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5567,-.1609,.2468;-2.8612,-.6644,.1458;-.6963,-1.2607,.6716;-1.0803,.2439,-1.0407;-1.458,.9527,1.1532;-2.0658,.8377,1.8865;.126,1.9038,1.418;1.0181,-.8171,1.4828;-.0566,-1.3281,-2.0815;2.8039,-.5544,-1.0236;2.6433,-.578,-.0567;1.3444,1.8295,-1.365;.4637,1.4264,-1.3766;2.1564,-1.1889,-1.3793;1.9513,1.0587,-1.3429;1.902,-.4548,1.6491;1.734,.5106,1.7102;1.0538,2.2077,1.4314;1.2685,2.2868,.4807;.4558,-2.0854,-1.7674;.1239,-2.1554,-.8582; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6880884641 21 21 21 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) -0.0222998939 0.000000 1.401931 0.000000 1.459481 2.306252 0.000000 1.431278 2.324765 2.311578 0.000000 1.439283 2.366179 2.389756 2.336302 0.000000 1.986246 2.432863 2.784674 3.145241 0.959408 0.000000 2.909668 4.139700 3.353612 3.202430 1.866435 2.481947 0.000000 2.930515 4.106099 1.947814 3.449251 3.061366 3.523072 2.864136 0.000000 3.005507 3.642384 2.827251 2.145261 4.198647 4.946928 4.766992 3.757663 0.000000 4.558936 5.785648 3.952801 3.965470 5.017360 5.841356 4.378990 3.088752 3.146489 0.000000 4.231518 5.508899 3.485624 3.938119 4.541694 5.287313 3.830176 2.251320 3.457142 0.980467 0.000000 3.869931 5.117568 4.226347 2.915237 3.868274 4.815168 3.038947 3.901475 3.528002 2.816056 3.032299 0.000000 3.039201 4.212321 3.572252 1.973517 3.211990 4.170457 2.855132 3.676541 2.890397 3.086276 3.241946 0.968728 0.000000 4.181888 5.270483 3.514245 3.555837 4.905507 5.709650 4.638117 3.102541 2.325937 0.973828 1.536108 3.125798 3.115295 0.000000 4.039898 5.324078 4.055592 3.153725 4.226682 5.158987 3.415879 3.517674 3.205343 1.852315 2.193543 0.981352 1.532815 2.257240 0.000000 3.743729 4.999223 2.890716 4.076455 3.676491 4.179801 2.961490 0.969667 4.302994 2.822527 1.863934 3.822815 3.842193 3.126467 3.353314 0.000000 3.663465 4.994347 3.181536 3.944473 3.270204 3.817911 2.147534 1.525437 4.578600 3.122972 2.265766 3.368760 3.461344 3.551326 3.109490 0.981789 0.000000 3.718638 5.022798 3.958475 3.810797 2.821555 3.437403 0.976363 3.025483 5.106366 4.088989 3.535670 2.836824 2.973854 4.544569 3.134078 2.802829 1.849510 0.000000 3.745415 5.086882 4.059780 3.464839 3.109002 3.897969 1.526653 3.271341 4.624729 3.562769 3.222703 1.903007 2.199486 4.040888 2.302128 3.046821 2.209890 0.977918 0.000000 3.436609 4.084363 2.820718 2.883228 4.628396 5.315414 5.115511 3.533897 0.966768 2.900144 3.159743 4.034607 3.533393 1.961245 3.507434 4.052488 4.523980 5.387056 4.983018 0.000000 2.832537 3.484577 1.952887 2.690760 4.025957 4.613769 4.653784 2.840898 1.487778 3.126179 3.078618 4.198376 3.635000 2.310157 3.728928 3.512834 4.036863 5.014334 4.778720 0.970427 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.677,-.0829,.043;-3.0182,.3234,.0831;-1.0677,.5388,-1.1285;-.9701,.4269,1.1783;-1.5295,-1.5141,.0044;-2.2429,-1.907,-.5027;.133,-2.361,.0531;.5672,-.2508,-1.8341;-.074,2.3409,.8101;2.6997,1.1826,-.1201;2.4059,.5888,-.8429;1.6956,-.5132,1.8913;.7724,-.2251,1.8366;2.0154,1.8752,-.0996;2.1644,.0954,1.2808;1.4658,-.604,-1.9235;1.4453,-1.3999,-1.349;1.0863,-2.5713,.0364;1.4396,-2.0289,.7694;.2644,2.7525,.0034;-.1963,2.2247,-.6681; 0.9772183 0.7199501 0.5886887 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= 286 RedAO= T EigKep= 2.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056515489389 -783.056515489 1 7.806826920469e+02 -3.219835778064e+03 9.824307819578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT43.300S Wed Jun 28 09:03:47 2023 -24.52069 -24.51811 -24.50814 -19.01032 -18.99449 -18.98795 -18.98713 -18.98505 -18.98181 -6.72772 -1.06858 -1.02765 -1.02241 -0.90197 -0.88865 -0.88296 -0.87625 -0.87125 -0.86090 -0.44961 -0.41523 -0.40809 -0.39660 -0.39349 -0.39276 -0.38569 -0.36852 -0.36621 -0.31300 -0.30809 -0.29090 -0.28171 -0.27785 -0.27140 -0.26729 -0.26022 -0.25794 -0.24889 -0.24040 -0.22598 -0.20373 -0.19405 -0.19006 -0.18462 -0.18114 -0.17405 0.10288 0.12203 0.14108 0.14267 0.19171 0.19894 0.20759 0.22250 0.22822 0.23772 0.24510 0.25785 0.26363 0.27115 0.27561 0.28210 0.28336 0.29581 0.30795 0.31761 0.32458 0.33151 0.33658 0.34001 0.34345 0.35137 0.35639 0.36054 0.37039 0.37688 0.37998 0.38252 0.39329 0.39543 0.39950 0.41067 0.41561 0.42372 0.42743 0.43305 0.44879 0.46400 0.47228 0.49916 0.51634 0.52235 0.52951 0.55215 0.56647 0.58187 0.59641 0.60370 0.61213 0.62479 0.63875 0.65199 0.65973 0.67101 0.67767 0.68119 0.69884 0.70796 0.73767 0.74434 0.75996 0.76874 0.77006 0.77505 0.78417 0.89465 1.06893 1.08121 1.08239 1.09895 1.10220 1.12057 1.12839 1.13375 1.14218 1.15132 1.15828 1.16928 1.17326 1.19154 1.19609 1.20884 1.22672 1.23486 1.26506 1.30889 1.36103 1.37217 1.38716 1.39909 1.41122 1.41832 1.43892 1.45460 1.47532 1.48106 1.48965 1.50029 1.50172 1.51648 1.52527 1.52673 1.53244 1.55655 1.56529 1.57888 1.59160 1.60898 1.61805 1.62569 1.62708 1.64981 1.65808 1.67758 1.68571 1.73287 1.74889 1.77458 1.80695 1.82627 1.87096 1.88040 1.88397 1.91888 1.92980 1.94819 2.15799 2.16125 2.17818 2.20259 2.24615 2.27819 2.30681 2.31832 2.37117 2.37378 2.39883 2.40175 2.43172 2.46282 2.48930 2.51744 2.54551 2.69113 2.71386 2.74259 2.78199 2.81300 2.82259 2.83237 2.86555 2.89511 2.90439 2.93207 3.19320 3.22021 3.23707 3.24823 3.25132 3.26171 3.26604 3.28092 3.28916 3.29259 3.30327 3.33829 3.35574 3.46292 3.47162 3.48174 3.49859 3.50799 3.63680 3.79175 3.80522 3.84292 3.86979 3.90939 3.91225 3.92947 3.93938 3.94970 3.97317 3.98361 3.99835 4.00435 4.01730 4.04379 4.05351 4.05738 4.06475 4.07738 4.09611 4.21832 4.33779 4.35155 4.47337 4.77000 4.78772 5.13543 5.15406 5.16424 5.16613 5.18054 5.22121 5.42439 5.47516 5.51552 5.54845 5.57099 5.61909 5.69559 5.70304 5.80128 5.81351 5.82104 5.85586 6.44067 6.46121 6.50083 6.56043 6.56419 6.58863 6.63034 6.73357 6.75999 14.66580 50.01354 50.03948 50.05119 50.05515 50.06066 50.08631 66.96826 66.97536 66.98320 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 B F F F O H H H H O H O H H H O H O H O H 0.946715 -0.408089 -0.482188 -0.475350 -0.769601 0.263616 0.365670 0.290983 0.260476 -0.741623 0.374049 -0.693277 0.290716 0.355251 0.391742 -0.688188 0.367407 -0.726231 0.356490 -0.549280 0.270714 -1.00000 -2.9136 -0.1218 -0.5420 2.9661 -91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958 -8.6276 0.8266 7.8010 5.0497 2.1923 2.4958 -24.4491 1.8643 1.1323 -32.1132 -20.7006 -6.9743 -24.9737 12.5817 -1.1152 -3.8859 -1406.7222 -1079.3611 -536.0282 -14.3576 14.0754 38.4234 15.7762 -2.9602 -1.4362 -355.4815 -315.7217 -205.9086 15.1779 11.8596 18.7800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0565155 RMSD=1.839e-09 Dipole=-1.0787799,-0.2731712,0.3512662 Quadrupole=-6.297109,-0.0096425,6.3067515,-3.3131543,-1.5454417,-2.166752 PG=C01 [X(B1F3H11O6)] 0 -1.5566891942 -0.1609437838 0.2467754992 0 -2.8612169378 -0.6643552519 0.1458032107 0 -0.6963335615 -1.2606514378 0.6716456821 0 -1.0802897554 0.2439114185 -1.0407385027 0 -1.4579702361 0.9527104971 1.1531772517 0 -2.0658191402 0.837695758 1.886494739 0 0.1260039378 1.9037510094 1.4179904261 0 1.0181062483 -0.8171366735 1.4827997501 0 -0.0566233144 -1.3280797097 -2.0814570101 0 2.8039469123 -0.554439516 -1.0236226823 0 2.643280754 -0.5779553688 -0.0566948724 0 1.3444171612 1.8295472071 -1.3650223169 0 0.4636592603 1.4263543338 -1.3766220284 0 2.1564343585 -1.1889023314 -1.379325475 0 1.9513468766 1.058705401 -1.3428522351 0 1.9020291959 -0.4547994763 1.6490679889 0 1.7339644717 0.5105633803 1.7102138789 0 1.0537530505 2.2077003888 1.4314195247 0 1.2685124396 2.2868435443 0.4806630455 0 0.4557721574 -2.0853534917 -1.7674057293 0 0.1239240343 -2.1554076156 -0.8581766036 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5567,-.1609,.2468;-2.8612,-.6644,.1458;-.6963,-1.2607,.6716;-1.0803,.2439,-1.0407;-1.458,.9527,1.1532;-2.0658,.8377,1.8865;.126,1.9038,1.418;1.0181,-.8171,1.4828;-.0566,-1.3281,-2.0815;2.8039,-.5544,-1.0236;2.6433,-.578,-.0567;1.3444,1.8295,-1.365;.4637,1.4264,-1.3766;2.1564,-1.1889,-1.3793;1.9513,1.0587,-1.3429;1.902,-.4548,1.6491;1.734,.5106,1.7102;1.0538,2.2077,1.4314;1.2685,2.2868,.4807;.4558,-2.0854,-1.7674;.1239,-2.1554,-.8582; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6880884641 21 21 21 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) -0.0222998939 0.000000 1.401931 0.000000 1.459481 2.306252 0.000000 1.431278 2.324765 2.311578 0.000000 1.439283 2.366179 2.389756 2.336302 0.000000 1.986246 2.432863 2.784674 3.145241 0.959408 0.000000 2.909668 4.139700 3.353612 3.202430 1.866435 2.481947 0.000000 2.930515 4.106099 1.947814 3.449251 3.061366 3.523072 2.864136 0.000000 3.005507 3.642384 2.827251 2.145261 4.198647 4.946928 4.766992 3.757663 0.000000 4.558936 5.785648 3.952801 3.965470 5.017360 5.841356 4.378990 3.088752 3.146489 0.000000 4.231518 5.508899 3.485624 3.938119 4.541694 5.287313 3.830176 2.251320 3.457142 0.980467 0.000000 3.869931 5.117568 4.226347 2.915237 3.868274 4.815168 3.038947 3.901475 3.528002 2.816056 3.032299 0.000000 3.039201 4.212321 3.572252 1.973517 3.211990 4.170457 2.855132 3.676541 2.890397 3.086276 3.241946 0.968728 0.000000 4.181888 5.270483 3.514245 3.555837 4.905507 5.709650 4.638117 3.102541 2.325937 0.973828 1.536108 3.125798 3.115295 0.000000 4.039898 5.324078 4.055592 3.153725 4.226682 5.158987 3.415879 3.517674 3.205343 1.852315 2.193543 0.981352 1.532815 2.257240 0.000000 3.743729 4.999223 2.890716 4.076455 3.676491 4.179801 2.961490 0.969667 4.302994 2.822527 1.863934 3.822815 3.842193 3.126467 3.353314 0.000000 3.663465 4.994347 3.181536 3.944473 3.270204 3.817911 2.147534 1.525437 4.578600 3.122972 2.265766 3.368760 3.461344 3.551326 3.109490 0.981789 0.000000 3.718638 5.022798 3.958475 3.810797 2.821555 3.437403 0.976363 3.025483 5.106366 4.088989 3.535670 2.836824 2.973854 4.544569 3.134078 2.802829 1.849510 0.000000 3.745415 5.086882 4.059780 3.464839 3.109002 3.897969 1.526653 3.271341 4.624729 3.562769 3.222703 1.903007 2.199486 4.040888 2.302128 3.046821 2.209890 0.977918 0.000000 3.436609 4.084363 2.820718 2.883228 4.628396 5.315414 5.115511 3.533897 0.966768 2.900144 3.159743 4.034607 3.533393 1.961245 3.507434 4.052488 4.523980 5.387056 4.983018 0.000000 2.832537 3.484577 1.952887 2.690760 4.025957 4.613769 4.653784 2.840898 1.487778 3.126179 3.078618 4.198376 3.635000 2.310157 3.728928 3.512834 4.036863 5.014334 4.778720 0.970427 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.677,-.0829,.043;-3.0182,.3234,.0831;-1.0677,.5388,-1.1285;-.9701,.4269,1.1783;-1.5295,-1.5141,.0044;-2.2429,-1.907,-.5027;.133,-2.361,.0531;.5672,-.2508,-1.8341;-.074,2.3409,.8101;2.6997,1.1826,-.1201;2.4059,.5888,-.8429;1.6956,-.5132,1.8913;.7724,-.2251,1.8366;2.0154,1.8752,-.0996;2.1644,.0954,1.2808;1.4658,-.604,-1.9235;1.4453,-1.3999,-1.349;1.0863,-2.5713,.0364;1.4396,-2.0289,.7694;.2644,2.7525,.0034;-.1963,2.2247,-.6681; 0.9772183 0.7199501 0.5886887 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= 286 RedAO= T EigKep= 2.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056515489389 -783.056515489 1 7.806826920469e+02 -3.219835778064e+03 9.824307819578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1085.900S Wed Jun 28 09:06:22 2023 -24.52069 -24.51811 -24.50814 -19.01032 -18.99449 -18.98795 -18.98713 -18.98505 -18.98181 -6.72772 -1.06858 -1.02765 -1.02241 -0.90197 -0.88865 -0.88296 -0.87625 -0.87125 -0.86090 -0.44961 -0.41523 -0.40809 -0.39660 -0.39349 -0.39276 -0.38569 -0.36852 -0.36621 -0.31300 -0.30809 -0.29090 -0.28171 -0.27785 -0.27140 -0.26729 -0.26022 -0.25794 -0.24889 -0.24040 -0.22598 -0.20373 -0.19405 -0.19006 -0.18462 -0.18114 -0.17405 0.10288 0.12203 0.14108 0.14267 0.19171 0.19894 0.20759 0.22250 0.22822 0.23772 0.24510 0.25785 0.26363 0.27115 0.27561 0.28210 0.28336 0.29581 0.30795 0.31761 0.32458 0.33151 0.33658 0.34001 0.34345 0.35137 0.35639 0.36054 0.37039 0.37688 0.37998 0.38252 0.39329 0.39543 0.39950 0.41067 0.41561 0.42372 0.42743 0.43305 0.44879 0.46400 0.47228 0.49916 0.51634 0.52235 0.52951 0.55215 0.56647 0.58187 0.59641 0.60370 0.61213 0.62479 0.63875 0.65199 0.65973 0.67101 0.67767 0.68119 0.69884 0.70796 0.73767 0.74434 0.75996 0.76874 0.77006 0.77505 0.78417 0.89465 1.06893 1.08121 1.08239 1.09895 1.10220 1.12057 1.12839 1.13375 1.14218 1.15132 1.15828 1.16928 1.17326 1.19154 1.19609 1.20884 1.22672 1.23486 1.26506 1.30889 1.36103 1.37217 1.38716 1.39909 1.41122 1.41832 1.43892 1.45460 1.47532 1.48106 1.48965 1.50029 1.50172 1.51648 1.52527 1.52673 1.53244 1.55655 1.56529 1.57888 1.59160 1.60898 1.61805 1.62569 1.62708 1.64981 1.65808 1.67758 1.68571 1.73287 1.74889 1.77458 1.80695 1.82627 1.87096 1.88040 1.88397 1.91888 1.92980 1.94819 2.15799 2.16125 2.17818 2.20259 2.24615 2.27819 2.30681 2.31832 2.37117 2.37378 2.39883 2.40175 2.43172 2.46282 2.48930 2.51744 2.54551 2.69113 2.71386 2.74259 2.78199 2.81300 2.82259 2.83237 2.86555 2.89511 2.90439 2.93207 3.19320 3.22021 3.23707 3.24823 3.25132 3.26171 3.26604 3.28092 3.28916 3.29259 3.30327 3.33829 3.35574 3.46292 3.47162 3.48174 3.49859 3.50799 3.63680 3.79175 3.80522 3.84292 3.86979 3.90939 3.91225 3.92947 3.93938 3.94970 3.97317 3.98361 3.99835 4.00435 4.01730 4.04379 4.05351 4.05738 4.06475 4.07738 4.09611 4.21832 4.33779 4.35155 4.47337 4.77000 4.78772 5.13543 5.15406 5.16424 5.16613 5.18054 5.22121 5.42439 5.47516 5.51552 5.54845 5.57099 5.61909 5.69559 5.70304 5.80128 5.81351 5.82104 5.85586 6.44067 6.46121 6.50083 6.56043 6.56419 6.58863 6.63034 6.73357 6.75999 14.66580 50.01354 50.03948 50.05119 50.05515 50.06066 50.08631 66.96826 66.97536 66.98320 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 B F F F O H H H H O H O H H H O H O H O H 0.946715 -0.408089 -0.482188 -0.475350 -0.769601 0.263616 0.365670 0.290983 0.260476 -0.741623 0.374049 -0.693277 0.290716 0.355251 0.391742 -0.688188 0.367407 -0.726231 0.356490 -0.549280 0.270714 -1.00000 -2.9136 -0.1218 -0.5420 2.9661 -91.4039 -81.9498 -74.9753 5.0497 2.1923 2.4958 -8.6276 0.8266 7.8010 5.0497 2.1923 2.4958 -24.4491 1.8643 1.1323 -32.1132 -20.7006 -6.9743 -24.9737 12.5817 -1.1152 -3.8859 -1406.7222 -1079.3611 -536.0282 -14.3576 14.0754 38.4234 15.7762 -2.9602 -1.4362 -355.4815 -315.7217 -205.9086 15.1779 11.8596 18.7800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0565155 RMSD=1.839e-09 Dipole=-1.0787799,-0.2731712,0.3512662 Quadrupole=-6.297109,-0.0096425,6.3067515,-3.3131543,-1.5454417,-2.166752 PG=C01 [X(B1F3H11O6)] 0 -1.5566891942 -0.1609437838 0.2467754992 0 -2.8612169378 -0.6643552519 0.1458032107 0 -0.6963335615 -1.2606514378 0.6716456821 0 -1.0802897554 0.2439114185 -1.0407385027 0 -1.4579702361 0.9527104971 1.1531772517 0 -2.0658191402 0.837695758 1.886494739 0 0.1260039378 1.9037510094 1.4179904261 0 1.0181062483 -0.8171366735 1.4827997501 0 -0.0566233144 -1.3280797097 -2.0814570101 0 2.8039469123 -0.554439516 -1.0236226823 0 2.643280754 -0.5779553688 -0.0566948724 0 1.3444171612 1.8295472071 -1.3650223169 0 0.4636592603 1.4263543338 -1.3766220284 0 2.1564343585 -1.1889023314 -1.379325475 0 1.9513468766 1.058705401 -1.3428522351 0 1.9020291959 -0.4547994763 1.6490679889 0 1.7339644717 0.5105633803 1.7102138789 0 1.0537530505 2.2077003888 1.4314195247 0 1.2685124396 2.2868435443 0.4806630455 0 0.4557721574 -2.0853534917 -1.7674057293 0 0.1239240343 -2.1554076156 -0.8581766036 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5567,-.1609,.2468;-2.8612,-.6644,.1458;-.6963,-1.2607,.6716;-1.0803,.2439,-1.0407;-1.458,.9527,1.1532;-2.0658,.8377,1.8865;.126,1.9038,1.418;1.0181,-.8171,1.4828;-.0566,-1.3281,-2.0815;2.8039,-.5544,-1.0236;2.6433,-.578,-.0567;1.3444,1.8295,-1.365;.4637,1.4264,-1.3766;2.1564,-1.1889,-1.3793;1.9513,1.0587,-1.3429;1.902,-.4548,1.6491;1.734,.5106,1.7102;1.0538,2.2077,1.4314;1.2685,2.2868,.4807;.4558,-2.0854,-1.7674;.1239,-2.1554,-.8582; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 673.6880884641 21 21 21 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) -0.0222998939 0.000000 1.401931 0.000000 1.459481 2.306252 0.000000 1.431278 2.324765 2.311578 0.000000 1.439283 2.366179 2.389756 2.336302 0.000000 1.986246 2.432863 2.784674 3.145241 0.959408 0.000000 2.909668 4.139700 3.353612 3.202430 1.866435 2.481947 0.000000 2.930515 4.106099 1.947814 3.449251 3.061366 3.523072 2.864136 0.000000 3.005507 3.642384 2.827251 2.145261 4.198647 4.946928 4.766992 3.757663 0.000000 4.558936 5.785648 3.952801 3.965470 5.017360 5.841356 4.378990 3.088752 3.146489 0.000000 4.231518 5.508899 3.485624 3.938119 4.541694 5.287313 3.830176 2.251320 3.457142 0.980467 0.000000 3.869931 5.117568 4.226347 2.915237 3.868274 4.815168 3.038947 3.901475 3.528002 2.816056 3.032299 0.000000 3.039201 4.212321 3.572252 1.973517 3.211990 4.170457 2.855132 3.676541 2.890397 3.086276 3.241946 0.968728 0.000000 4.181888 5.270483 3.514245 3.555837 4.905507 5.709650 4.638117 3.102541 2.325937 0.973828 1.536108 3.125798 3.115295 0.000000 4.039898 5.324078 4.055592 3.153725 4.226682 5.158987 3.415879 3.517674 3.205343 1.852315 2.193543 0.981352 1.532815 2.257240 0.000000 3.743729 4.999223 2.890716 4.076455 3.676491 4.179801 2.961490 0.969667 4.302994 2.822527 1.863934 3.822815 3.842193 3.126467 3.353314 0.000000 3.663465 4.994347 3.181536 3.944473 3.270204 3.817911 2.147534 1.525437 4.578600 3.122972 2.265766 3.368760 3.461344 3.551326 3.109490 0.981789 0.000000 3.718638 5.022798 3.958475 3.810797 2.821555 3.437403 0.976363 3.025483 5.106366 4.088989 3.535670 2.836824 2.973854 4.544569 3.134078 2.802829 1.849510 0.000000 3.745415 5.086882 4.059780 3.464839 3.109002 3.897969 1.526653 3.271341 4.624729 3.562769 3.222703 1.903007 2.199486 4.040888 2.302128 3.046821 2.209890 0.977918 0.000000 3.436609 4.084363 2.820718 2.883228 4.628396 5.315414 5.115511 3.533897 0.966768 2.900144 3.159743 4.034607 3.533393 1.961245 3.507434 4.052488 4.523980 5.387056 4.983018 0.000000 2.832537 3.484577 1.952887 2.690760 4.025957 4.613769 4.653784 2.840898 1.487778 3.126179 3.078618 4.198376 3.635000 2.310157 3.728928 3.512834 4.036863 5.014334 4.778720 0.970427 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.677,-.0829,.043;-3.0182,.3234,.0831;-1.0677,.5388,-1.1285;-.9701,.4269,1.1783;-1.5295,-1.5141,.0044;-2.2429,-1.907,-.5027;.133,-2.361,.0531;.5672,-.2508,-1.8341;-.074,2.3409,.8101;2.6997,1.1826,-.1201;2.4059,.5888,-.8429;1.6956,-.5132,1.8913;.7724,-.2251,1.8366;2.0154,1.8752,-.0996;2.1644,.0954,1.2808;1.4658,-.604,-1.9235;1.4453,-1.3999,-1.349;1.0863,-2.5713,.0364;1.4396,-2.0289,.7694;.2644,2.7525,.0034;-.1963,2.2247,-.6681; 0.9772183 0.7199501 0.5886887 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= 489 RedAO= T EigKep= 4.74D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.060728311032 -783.096808307402 -0.036079996370 -783.097032412193 -0.000224104791 -783.097392002597 -0.000359590404 -783.097412297481 -0.000020294884 -783.097413327391 -0.000001029909 -783.097413403631 -0.000000076240 -783.097413416866 -0.000000013235 -783.097413417038 -0.000000000171 -783.097413417092 -0.000000000055 -783.097413417 10 7.805499353838e+02 -3.220121695446e+03 9.828085580753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1258.800S Wed Jun 28 09:09:00 2023 -24.51592 -24.51325 -24.50438 -19.00781 -18.98983 -18.98559 -18.98505 -18.98318 -18.97993 -6.71507 -1.06224 -1.02202 -1.01700 -0.89778 -0.88447 -0.87768 -0.87233 -0.86746 -0.85717 -0.44336 -0.41081 -0.40328 -0.39273 -0.38990 -0.38903 -0.38138 -0.36323 -0.36084 -0.30998 -0.30439 -0.28731 -0.27983 -0.27523 -0.26957 -0.26546 -0.25795 -0.25514 -0.24684 -0.23733 -0.22273 -0.20181 -0.19111 -0.18802 -0.18298 -0.17971 -0.17268 0.10346 0.12277 0.14096 0.14223 0.19014 0.19834 0.20602 0.22067 0.22493 0.23574 0.24351 0.25629 0.26208 0.26944 0.27171 0.27683 0.28132 0.28970 0.30414 0.30928 0.32015 0.32704 0.33384 0.33415 0.34188 0.34944 0.35231 0.35686 0.36685 0.37064 0.37482 0.37693 0.38228 0.38854 0.39656 0.40006 0.40562 0.41109 0.42252 0.42263 0.43612 0.44022 0.46302 0.47797 0.48877 0.51077 0.51899 0.52419 0.53483 0.55331 0.55692 0.56591 0.58321 0.59087 0.60797 0.61044 0.62348 0.62556 0.64282 0.64763 0.65367 0.66080 0.67223 0.67597 0.69884 0.69974 0.70703 0.71512 0.72309 0.73332 0.74006 0.75227 0.75936 0.77453 0.78632 0.81390 0.81719 0.82847 0.83845 0.85097 0.86524 0.87666 0.90433 0.92728 0.94303 0.95717 0.97206 0.99166 1.00267 1.01132 1.02119 1.03326 1.04273 1.05225 1.06483 1.06690 1.07372 1.08038 1.10642 1.11004 1.11298 1.12517 1.13037 1.13514 1.14082 1.15255 1.15912 1.16861 1.17125 1.18236 1.18985 1.20056 1.21584 1.21899 1.23092 1.24126 1.24195 1.26302 1.27827 1.28374 1.29221 1.30258 1.31416 1.32414 1.33298 1.33743 1.35662 1.36447 1.36639 1.38748 1.39608 1.41555 1.42184 1.43749 1.44992 1.45581 1.46617 1.47028 1.48362 1.49695 1.50023 1.50769 1.52216 1.53005 1.54315 1.55143 1.56419 1.57512 1.59749 1.60056 1.61072 1.62080 1.63581 1.64120 1.67157 1.68354 1.70297 1.71383 1.72598 1.73535 1.76384 1.78315 1.78965 1.80128 1.82351 1.83126 1.84511 1.85945 1.88284 1.89167 1.94711 1.94793 1.98032 2.00679 2.03027 2.04463 2.09989 2.11651 2.15121 2.16604 2.19710 2.20880 2.22195 2.23691 2.27992 2.29383 2.31205 2.32534 2.35148 2.35565 2.37181 2.39484 2.41285 2.45162 2.60902 2.64276 2.71583 2.77553 2.79177 2.80451 2.84122 2.85340 2.86598 2.88508 2.90414 2.94188 2.96192 2.98447 3.00399 3.02917 3.05829 3.09654 3.15543 3.25142 3.28118 3.29971 3.31127 3.33567 3.35306 3.36565 3.40323 3.41114 3.43816 3.46766 3.46977 3.49695 3.50740 3.51537 3.53902 3.55994 3.56981 3.58308 3.60204 3.60841 3.61823 3.62570 3.65755 3.67398 3.68172 3.69071 3.71068 3.73314 3.75426 3.84059 4.00720 4.01438 4.03752 4.06321 4.08652 4.09192 4.18551 4.21689 4.23457 4.23839 4.26616 4.27642 4.30557 4.32682 4.34416 4.36444 4.37113 4.38338 4.44857 4.46468 4.48206 4.49680 4.50991 4.72318 4.77158 4.80397 4.81132 4.81403 4.81959 4.83338 4.84417 4.85353 4.87967 4.89401 4.89882 4.92472 4.93802 4.95636 4.96152 5.00706 5.01775 5.03326 5.03941 5.04137 5.06620 5.09456 5.11241 5.12414 5.13988 5.14291 5.14850 5.15440 5.15717 5.18195 5.22997 5.23837 5.27460 5.30012 5.31518 5.33928 5.34365 5.34845 5.35702 5.36143 5.37934 5.39062 5.40342 5.43126 5.43488 5.44104 5.46122 5.46667 5.47238 5.49243 5.51211 5.54008 5.54963 5.57135 5.57673 5.59236 5.60685 5.63773 5.65730 5.71161 5.72771 5.72970 5.73685 5.74401 5.76222 5.77154 5.78038 5.79626 5.81339 5.82312 5.86007 5.90158 5.91850 5.94860 5.96042 6.01434 6.02304 6.10971 6.20506 6.55484 6.60267 6.61975 6.67077 6.70752 6.74268 6.78014 6.78795 6.79192 6.80548 6.82286 6.83920 6.85744 6.87297 6.88471 6.98262 6.99860 7.02768 7.06902 7.10023 7.11531 7.13374 7.15113 7.16349 7.18437 7.18787 7.20912 7.21625 7.23822 7.24463 7.25758 7.28153 7.34071 7.44977 7.49542 7.51799 7.55795 7.56894 7.78314 8.14694 8.19884 14.48352 14.48400 14.50277 14.50510 14.50919 14.51531 14.51806 14.52647 14.52990 14.54903 14.54933 14.56841 14.57373 14.58820 14.59281 14.60531 14.61660 14.69063 14.77708 14.78813 14.81727 14.82649 14.82982 14.83465 15.10943 15.21945 15.22612 15.22931 15.23128 15.23885 16.13193 19.47818 19.48296 19.49396 19.51182 19.51840 19.52328 19.53807 19.56794 19.58940 19.60746 19.66038 19.69290 19.70253 19.75900 19.77223 50.13998 50.17025 50.17794 50.19088 50.19747 50.29772 67.10288 67.19880 67.21666 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 B F F F O H H H H O H O H H H O H O H O H 1.284813 -0.534369 -0.512855 -0.496340 -0.862295 0.217371 0.389839 0.284490 0.262328 -0.706188 0.357932 -0.691046 0.298977 0.324486 0.379364 -0.666641 0.356050 -0.723345 0.327837 -0.568247 0.277838 -1.00000 -2.5768 -0.1145 -0.5100 2.6293 -90.2261 -80.9665 -74.1808 4.7333 2.1468 2.3848 -8.4350 0.8246 7.6104 4.7333 2.1468 2.3848 -20.5070 2.3714 1.1736 -30.0752 -20.2620 -6.5160 -23.6385 12.0134 -1.2249 -3.6743 -1391.9306 -1061.9363 -529.5143 -13.4521 14.6903 36.1468 16.1305 -3.0316 -2.3046 -352.5107 -311.3715 -206.0685 15.0669 11.7139 16.7796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF3 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0974134 RMSD=3.267e-09 Dipole=-0.9516716,-0.2468416,0.3216076 Quadrupole=-6.1685308,0.0700458,6.098485,-3.1297343,-1.4255615,-2.1173162 PG=C01 [X(B1F3H11O6)] 0 -1.5566891942 -0.1609437838 0.2467754992 0 -2.8612169378 -0.6643552519 0.1458032107 0 -0.6963335615 -1.2606514378 0.6716456821 0 -1.0802897554 0.2439114185 -1.0407385027 0 -1.4579702361 0.9527104971 1.1531772517 0 -2.0658191402 0.837695758 1.886494739 0 0.1260039378 1.9037510094 1.4179904261 0 1.0181062483 -0.8171366735 1.4827997501 0 -0.0566233144 -1.3280797097 -2.0814570101 0 2.8039469123 -0.554439516 -1.0236226823 0 2.643280754 -0.5779553688 -0.0566948724 0 1.3444171612 1.8295472071 -1.3650223169 0 0.4636592603 1.4263543338 -1.3766220284 0 2.1564343585 -1.1889023314 -1.379325475 0 1.9513468766 1.058705401 -1.3428522351 0 1.9020291959 -0.4547994763 1.6490679889 0 1.7339644717 0.5105633803 1.7102138789 0 1.0537530505 2.2077003888 1.4314195247 0 1.2685124396 2.2868435443 0.4806630455 0 0.4557721574 -2.0853534917 -1.7674057293 0 0.1239240343 -2.1554076156 -0.8581766036