Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF6 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6607;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067542/Gau-129111.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067542/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF6/op #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 4H2O-BF3/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 9 9 11 11 14 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.3895 1.376 1.3752 1.5545 1.0265 0.9959 1.5064 1.6437 0.9672 0.9609 0.9629 0.9616 0.9885 1.7138 0.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 14 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 14 16 16 111.0209 112.8051 105.6068 112.6727 108.0989 106.1497 112.8538 113.6827 113.194 109.3455 100.5306 105.2738 107.8554 102.1108 105.2746 101.1512 105.3091 113.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 5 11 5 5 11 6 7 14 6 7 14 11 9 15 11 9 15 3 4 1 3 4 1 -1 -1 -1 -2 -2 -2 172.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1363 165.4586 188.7372 176.2131 180.884 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 78.7602 -150.5806 -40.1292 90.5299 -161.2493 -30.5901 107.6739 -0.8309 -121.2795 130.2158 53.0413 -55.824 -77.966 173.1688 25.5653 -84.3116 -84.0167 166.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 452.8505577109 16 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= 224 RedAO= T EigKep= 2.76D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 26 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00228 0.00301 0.00488 0.00743 0.01256 0.01435 0.02334 0.02585 0.02987 0.03574 0.03805 0.04479 0.05367 0.05758 0.06413 0.07917 0.09053 0.09591 0.11080 0.12424 0.12905 0.14682 0.15850 0.17134 0.18341 0.24762 0.25403 0.26313 0.38730 0.42252 0.44935 0.48432 0.49750 0.50572 0.51496 0.55064 0.55210 0.55509 0.55939 0.56689 1.49454 -2.03257930e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.63991 2.60707 2.62757 2.95059 1.92326 1.87439 2.93608 3.19528 1.83867 1.81839 1.83157 1.82045 1.86445 3.28707 1.81692 1.94717 1.96737 1.84892 1.97482 1.87853 1.83657 1.96317 1.94498 1.97528 2.17537 1.66861 1.86393 1.97010 1.78357 1.84758 1.82668 1.86045 2.19457 3.05466 2.76286 2.83222 3.33005 3.15239 3.15929 1.39916 -2.64439 -0.68583 1.55381 -2.79650 -0.55686 2.21820 0.30642 -1.89577 2.47563 1.01880 -0.92201 -1.22782 3.11456 0.28414 -1.80004 -1.71518 2.48383 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 -0.00002 0.00020 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00001 0.00000 -0.00007 0.00002 0.00006 -0.00002 0.00001 0.00005 0.00016 0.00013 0.00004 -0.00010 0.00002 -0.00039 -0.00006 -0.00009 -0.00002 -0.00002 0.00012 -0.00011 -0.00007 -0.00006 0.00009 -0.00006 -0.00021 0.00008 0.00043 0.00008 0.00043 0.00001 0.00036 -0.00032 -0.00025 -0.00003 0.00005 -0.00065 -0.00035 -0.00103 -0.00073 0.00024 0.00017 0.00072 0.00066 0.00002 -0.00001 0.00002 -0.00010 -0.00002 0.00001 0.00006 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 0.00001 0.00007 0.00003 0.00002 0.00008 0.00003 0.00001 0.00002 0.00002 -0.00008 -0.00001 -0.00009 0.00010 0.00004 -0.00007 0.00001 -0.00010 0.00002 -0.00008 0.00003 0.00005 -0.00002 0.00001 -0.00006 -0.00012 0.00004 -0.00002 0.00018 0.00009 0.00009 0.00001 -0.00000 -0.00006 -0.00001 -0.00002 -0.00006 -0.00001 0.00026 0.00006 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00008 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00014 0.00008 0.00001 -0.00014 0.00003 -0.00031 -0.00003 -0.00008 0.00007 0.00001 0.00012 -0.00010 -0.00006 -0.00014 0.00009 -0.00015 -0.00010 0.00012 0.00036 0.00009 0.00034 0.00004 0.00028 -0.00030 -0.00020 -0.00005 0.00006 -0.00071 -0.00047 -0.00100 -0.00075 0.00041 0.00027 0.00082 0.00067 2.63991 2.60701 2.62756 2.95057 1.92321 1.87437 2.93634 3.19533 1.83864 1.81837 1.83156 1.82045 1.86444 3.28705 1.81691 1.94719 1.96729 1.84894 1.97488 1.87852 1.83658 1.96320 1.94511 1.97536 2.17538 1.66847 1.86396 1.96979 1.78353 1.84750 1.82675 1.86046 2.19469 3.05457 2.76280 2.83208 3.33014 3.15224 3.15918 1.39928 -2.64403 -0.68573 1.55415 -2.79647 -0.55659 2.21791 0.30623 -1.89582 2.47569 1.01809 -0.92248 -1.22881 3.11381 0.28455 -1.79977 -1.71436 2.48450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.001612 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 14 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.397 1.3796 1.3905 1.5614 1.0177 0.9919 1.5537 1.6909 0.973 0.9622 0.9692 0.9633 0.9866 1.7394 0.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 14 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 14 16 16 111.5646 112.7219 105.9354 113.1491 107.6317 105.2279 112.4815 111.4389 113.1752 124.6395 95.6044 106.7954 112.8785 102.1908 105.8584 104.6611 106.5958 125.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 5 11 5 5 6 7 14 6 7 11 9 15 11 9 3 4 1 3 4 -1 -1 -1 -2 -2 175.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 158.3002 162.2741 190.7977 180.6184 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 80.166 -151.5124 -39.2949 89.0268 -160.2277 -31.906 127.0937 17.5568 -108.6198 141.8433 58.3728 -52.8273 -70.3487 178.4513 16.2801 -103.1347 -98.2723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0145944558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6608;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; 0.000000 1.389515 0.000000 1.376005 2.279436 0.000000 1.375237 2.302903 2.289875 0.000000 1.554472 2.347199 2.374605 2.344545 0.000000 2.170134 2.758083 2.526028 3.234403 1.026483 0.000000 2.156792 3.189050 2.870220 2.442162 0.995869 1.688382 0.000000 2.904519 1.977922 3.160282 4.150160 3.228195 2.969508 4.222604 0.000000 3.424275 4.578511 4.024725 3.073780 2.625004 3.269914 1.643708 5.835731 0.000000 3.914265 4.896261 4.733977 3.438368 3.063872 3.786802 2.161378 6.212304 0.960909 0.000000 3.330309 3.620460 3.222279 4.569473 2.521727 1.506419 3.132502 2.942544 4.600383 5.161359 0.000000 3.475677 3.920451 2.973969 4.704231 2.953915 2.020472 3.482214 3.289342 4.840744 5.533330 0.961609 0.000000 3.240523 4.468294 3.778362 2.576886 2.898761 3.662198 2.051192 5.944643 0.962868 1.529030 5.035236 5.166956 0.000000 3.357246 3.260264 3.323745 4.691494 2.836041 1.967529 3.649671 2.124602 5.234105 5.727613 0.988465 1.550024 5.597850 0.000000 3.647654 2.883684 3.778292 4.954211 3.660968 3.153650 4.633811 0.967240 6.276903 6.663944 2.682058 3.080599 6.500441 1.713824 0.000000 4.164990 3.257210 4.534157 5.384885 4.020575 3.583431 4.976552 1.531562 6.602161 6.866472 3.205593 3.787512 6.892884 2.272675 0.959262 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3696,-.8393,.1435;-.639,-1.461,-.5825;.0287,-.7352,1.4726;1.5998,-1.4247,-.0439;.4807,.597,-.4405;-.253,1.2259,-.0944;1.3948,.9864,-.3735;-2.4679,-.717,-.4651;3.0086,1.2935,-.3171;3.3655,1.2858,-1.2092;-1.4887,1.9095,.4301;-1.4914,1.8195,1.3875;3.328,.4819,.0909;-2.208,1.3116,.1104;-3.1292,-.0113,-.4714;-3.3921,.0812,-1.3893; 1.9303501 0.9856065 0.7835960 -24.64508 -24.64177 -24.63680 -19.18450 -19.17837 -19.15773 -19.15705 -6.86258 -1.20465 -1.16161 -1.15639 -1.08551 -1.07027 -1.05395 -1.03934 -0.61049 -0.59186 -0.58947 -0.57155 -0.56515 -0.52859 -0.50734 -0.49930 -0.45949 -0.44909 -0.43005 -0.41556 -0.41256 -0.40755 -0.39535 -0.38631 -0.37530 -0.36647 -0.36503 -0.35604 -0.34761 -0.02477 -0.00526 0.02537 0.04309 0.05988 0.07232 0.08209 0.10472 0.11157 0.12386 0.13039 0.13579 0.14654 0.15338 0.15739 0.17046 0.17832 0.18660 0.18984 0.21330 0.21808 0.23332 0.24395 0.24545 0.25010 0.26143 0.26526 0.28174 0.28703 0.30032 0.31236 0.31740 0.31817 0.33152 0.34681 0.36029 0.36493 0.38686 0.39308 0.41244 0.42715 0.45515 0.46420 0.48194 0.48546 0.50094 0.50538 0.52412 0.53169 0.54440 0.55386 0.58590 0.61597 0.63203 0.65834 0.74094 0.88639 0.91001 0.92595 0.94542 0.95242 0.96100 0.98712 0.99511 1.00779 1.01974 1.05293 1.05581 1.07681 1.13308 1.20223 1.22294 1.23578 1.25118 1.28185 1.29730 1.31850 1.32527 1.34604 1.36231 1.37220 1.37899 1.38763 1.40422 1.41400 1.43472 1.44178 1.44756 1.46737 1.48082 1.49586 1.52403 1.55413 1.57560 1.59797 1.61227 1.65320 1.69395 1.73097 1.76532 1.90140 1.92464 1.94420 1.97074 1.98772 1.99727 2.03627 2.06035 2.08215 2.16707 2.22814 2.24629 2.27973 2.30352 2.36416 2.38359 2.53142 2.55060 2.58553 2.62920 2.65955 2.72722 2.80722 2.81828 3.05868 3.07639 3.08828 3.10687 3.13315 3.16329 3.19665 3.24626 3.27388 3.28634 3.31085 3.41462 3.57643 3.64306 3.67696 3.77464 3.77972 3.80052 3.80755 3.81462 3.82773 3.83485 3.84684 3.86289 3.88424 3.88988 3.91507 3.98061 3.99618 4.09622 4.27674 4.29254 4.38599 4.64220 4.65373 4.94201 4.95888 4.98579 5.04818 5.32931 5.34740 5.35701 5.46457 5.56440 5.59897 5.62477 5.73963 6.30263 6.30431 6.35514 6.36732 6.39483 6.43945 6.45778 6.59065 6.63155 14.55743 49.82745 49.84994 49.88132 49.93506 66.82745 66.83975 66.84795 1-A. 1.1583 2.9567 -2.1681 3.8450 -34.2881 -54.7739 -43.2861 2.2902 -0.7879 0.4373 9.8279 -10.6579 0.8299 2.2902 -0.7879 0.4373 43.6736 -11.5733 -6.7881 -3.7825 3.6599 -32.5699 -5.3929 10.4643 2.2320 -10.1749 -863.1997 -480.5218 -146.6175 -1.1213 11.3984 10.0388 -2.6112 -2.7007 8.5157 -267.4140 -119.7568 -86.0919 -22.0572 -15.5060 1.8825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4142,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; 0.000000 1.396981 0.000000 1.379600 2.295996 0.000000 1.390450 2.320663 2.311901 0.000000 1.561387 2.363729 2.376166 2.347716 0.000000 2.165417 2.775849 2.511729 3.228267 1.017746 0.000000 2.133987 3.187690 2.832648 2.406139 0.991884 1.677556 0.000000 2.800880 1.851009 3.101141 4.049119 3.161460 2.953947 4.148212 0.000000 3.252084 4.465836 3.800036 2.783009 2.638041 3.315992 1.690867 5.716436 0.000000 4.037889 5.137896 4.719622 3.445221 3.318029 4.015992 2.373731 6.414722 0.962248 0.000000 3.375561 3.665850 3.265992 4.622507 2.559158 1.553708 3.174127 2.994657 4.721388 5.420571 0.000000 3.648414 4.086339 3.157958 4.885474 3.078017 2.122696 3.588714 3.434436 4.976548 5.757795 0.963339 0.000000 2.903674 4.108972 3.508029 2.083587 2.772373 3.600294 2.029415 5.584262 0.969224 1.550579 5.072835 5.302293 0.000000 3.378094 3.289507 3.333176 4.724368 2.863710 2.008692 3.679197 2.197513 5.316445 6.021468 0.986624 1.555922 5.537955 0.000000 3.544329 2.777744 3.666090 4.865666 3.615029 3.144277 4.590105 0.972981 6.231670 6.928735 2.695914 3.124060 6.221614 1.739441 0.000000 4.250611 3.295815 4.545316 5.494125 4.242391 3.829086 5.219013 1.550973 6.877291 7.499591 3.386967 3.924139 6.875568 2.429778 0.961475 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3902,-.7609,.1529;-.6053,-1.487,-.5054;.0759,-.5583,1.4808;1.6589,-1.2989,-.0327;.4318,.6368,-.5418;-.305,1.257,-.2127;1.3357,1.0416,-.4882;-2.3474,-.866,-.4296;3.0081,1.1252,-.2536;3.6443,1.3689,-.9332;-1.6118,1.9549,.2554;-1.6532,2.0703,1.2109;3.1275,.1782,-.0849;-2.2982,1.2812,.0352;-3.0749,-.2234,-.3632;-3.6469,-.3768,-1.1206; 2.0595639 0.9844022 0.7903946 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 4.55713075e-01 1.16323686e+00 -8.52990277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 -0.001539580 0.000467268 -0.000059500 -0.002806111 -0.001593016 0.007799144 0.008031972 0.000837205 0.001399598 -0.003270355 0.000926150 -0.007495177 0.000138810 0.003298543 0.000025529 -0.001347083 -0.001502287 -0.002333894 0.000138554 -0.001444887 0.002012740 -0.002064278 -0.003785431 -0.004058947 0.001369059 0.001409848 0.001635793 -0.002692831 0.001599390 -0.001681185 -0.000428376 0.001224411 0.000661222 0.003081284 0.000042547 0.000116444 0.000660789 -0.003850088 -0.001848979 0.000874224 0.000039536 0.001133843 0.002823807 0.002224211 -0.000010428 -0.002969884 0.000106601 0.002703796 0.008031972 0.002704059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.588156006495 -630.588156839336 -0.000000832840 -630.588156836222 0.000000003113 -630.588156851780 -0.000000015558 -630.588156852165 -0.000000000385 -630.588156852198 -0.000000000033 -630.588156852 6 6.287093064067e+02 -2.406824599154e+03 6.929977701009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8756.700S Fri Apr 21 08:36:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.853211 -0.386733 -0.310342 -0.370736 -0.898742 0.539410 0.524395 0.302978 -0.554775 0.283779 -0.653130 0.271918 0.296832 0.405365 -0.572808 0.269380 -0.00000 -24.65281 -24.65154 -24.64089 -19.18610 -19.17164 -19.15534 -19.15012 -6.87289 -1.20886 -1.16882 -1.16081 -1.08525 -1.05943 -1.04764 -1.03376 -0.61700 -0.59454 -0.58042 -0.57030 -0.56053 -0.53078 -0.51096 -0.50373 -0.45356 -0.44407 -0.42960 -0.41828 -0.41655 -0.40551 -0.40044 -0.39173 -0.37308 -0.36979 -0.36523 -0.35276 -0.34371 -0.01810 -0.00087 0.02699 0.04500 0.05772 0.07779 0.07953 0.11449 0.11928 0.12130 0.13108 0.13988 0.15188 0.15623 0.16426 0.17044 0.17928 0.18589 0.19435 0.21057 0.22151 0.22989 0.23606 0.24325 0.24999 0.25708 0.26551 0.27664 0.29458 0.30401 0.30983 0.31515 0.32786 0.33975 0.34893 0.35700 0.36378 0.37158 0.38168 0.40544 0.44530 0.45479 0.46275 0.47480 0.48693 0.49770 0.51325 0.53256 0.53680 0.55213 0.55770 0.58228 0.60647 0.63251 0.64794 0.73852 0.88249 0.91964 0.93701 0.95343 0.95586 0.97598 0.99336 1.00303 1.01181 1.01683 1.04534 1.06282 1.07996 1.12417 1.22090 1.23368 1.25313 1.26136 1.29056 1.29347 1.31175 1.32732 1.34579 1.36520 1.37476 1.37919 1.38079 1.39258 1.39970 1.42550 1.43861 1.45404 1.45910 1.47398 1.49312 1.51297 1.54662 1.57127 1.58487 1.60217 1.68554 1.70874 1.72956 1.76482 1.89381 1.93298 1.94704 1.96197 1.99941 2.00966 2.04464 2.06997 2.08718 2.20504 2.21176 2.25090 2.25580 2.29571 2.35797 2.39459 2.46574 2.47168 2.58128 2.60262 2.66230 2.67805 2.76918 2.78550 3.06716 3.07568 3.10039 3.13090 3.13778 3.17539 3.20797 3.25791 3.28521 3.29094 3.29589 3.39598 3.61371 3.65859 3.68546 3.74560 3.77410 3.78841 3.80379 3.81115 3.82477 3.83759 3.86095 3.86479 3.87540 3.88263 3.90931 3.97335 3.98342 4.07895 4.25397 4.27163 4.36469 4.63674 4.64655 4.93678 4.94998 4.97779 5.04363 5.32440 5.34544 5.35607 5.42464 5.58137 5.60939 5.62918 5.69998 6.29536 6.30725 6.36229 6.37380 6.39473 6.43493 6.46175 6.58701 6.64935 14.53207 49.82623 49.85021 49.87297 49.92762 66.81846 66.83473 66.84448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.839754 -0.353013 -0.300522 -0.386346 -0.842175 0.547453 0.481148 0.300992 -0.570801 0.288272 -0.641249 0.269178 0.296097 0.392922 -0.603610 0.281899 -0.00000 2.13786869e-01 1.04688754e+00 -8.39604232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5434 2.6609 -2.1341 3.4540 -30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035 12.0331 -8.2716 -3.7615 4.1364 -2.0433 1.9035 27.2387 -4.3355 -2.9557 1.0766 4.6788 -37.6756 -5.9234 6.4799 5.0762 -16.9933 -731.3942 -440.5493 -147.8270 51.0745 2.6289 20.9335 7.8104 -2.5917 11.2764 -236.4645 -143.3520 -79.7957 -9.1796 -23.2668 1.3013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5881569 9.705E-9 9.596E-6 -1.8731225,-6.0144018,7.8875243,-0.7409998,2.0723798,-4.5623175 C01 [X(B1F3H8O4)] -0.4527684 1.2807032 -0.0375999 0.000022976 0.000021061 0.000007277 -0.000004644 -0.000005042 -0.000007958 -0.000016504 0.000005490 -0.000001902 -0.000003947 -0.000001524 0.000003360 0.000004553 -0.000020635 0.000001751 -0.000009559 -0.000007789 -0.000023342 0.000002252 -0.000000237 0.000003975 0.000008690 0.000006791 0.000017069 -0.000008629 -0.000001041 -0.000015785 0.000004132 -0.000000779 0.000006545 0.000002288 0.000006099 0.000016850 -0.000004139 -0.000004488 -0.000003302 0.000004319 0.000003072 0.000008257 0.000004241 -0.000000629 0.000007746 -0.000010438 0.000001758 -0.000016896 0.000004409 -0.000002106 -0.000003645 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4141,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF6 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4142,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; Optimization 4H2O-BF3/ CONF6 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/4H2O/4H2O-BF3/gas/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 14 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.397 1.3796 1.3905 1.5614 1.0177 0.9919 1.5537 1.6909 0.973 0.9622 0.9692 0.9633 0.9866 1.7394 0.9615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 14 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 14 16 16 111.5646 112.7219 105.9354 113.1491 107.6317 105.2279 112.4815 111.4389 113.1752 124.6395 95.6044 106.7954 112.8785 102.1908 105.8584 104.6611 106.5958 125.7394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 5 11 5 5 11 6 7 14 6 7 14 11 9 15 11 9 15 3 4 1 3 4 1 -1 -1 -1 -2 -2 -2 175.0194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 158.3002 162.2741 190.7977 180.6184 181.0138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 6 6 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 80.166 -151.5124 -39.2949 89.0268 -160.2277 -31.906 127.0937 17.5568 -108.6198 141.8433 58.3728 -52.8273 -70.3487 178.4513 16.2801 -103.1347 -98.2723 142.3129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00185 0.00254 0.00385 0.00583 0.00966 0.01222 0.01366 0.01504 0.01645 0.02176 0.02274 0.02393 0.02786 0.03173 0.03413 0.04294 0.04409 0.05292 0.06606 0.07851 0.08523 0.09797 0.10508 0.11486 0.12470 0.16034 0.19383 0.23372 0.30245 0.32309 0.36500 0.39588 0.41187 0.45888 0.46546 0.48937 0.51036 0.53579 0.54065 0.54275 0.99816 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00075704 0.00000040 0.00000032 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.63991 2.60707 2.62757 2.95059 1.92326 1.87439 2.93608 3.19528 1.83867 1.81839 1.83157 1.82045 1.86445 3.28707 1.81692 1.94717 1.96737 1.84892 1.97482 1.87853 1.83657 1.96317 1.94498 1.97528 2.17537 1.66861 1.86393 1.97010 1.78357 1.84758 1.82668 1.86045 2.19457 3.05466 2.76286 2.83222 3.33005 3.15239 3.15929 1.39916 -2.64439 -0.68583 1.55381 -2.79650 -0.55686 2.21820 0.30642 -1.89577 2.47563 1.01880 -0.92201 -1.22782 3.11456 0.28414 -1.80004 -1.71518 2.48383 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00005 0.00004 -0.00012 -0.00010 0.00002 0.00052 -0.00003 -0.00005 -0.00001 -0.00000 0.00000 -0.00002 -0.00006 -0.00002 0.00004 -0.00009 0.00006 0.00002 -0.00000 -0.00002 0.00000 0.00008 -0.00002 -0.00047 -0.00031 0.00002 -0.00056 -0.00005 -0.00008 0.00039 0.00006 0.00069 -0.00012 0.00001 -0.00041 0.00004 -0.00023 -0.00011 0.00030 0.00034 0.00022 0.00026 0.00021 0.00025 -0.00066 -0.00029 -0.00051 -0.00014 -0.00128 -0.00094 -0.00135 -0.00101 0.00060 -0.00029 0.00134 0.00045 -0.00001 -0.00005 0.00004 -0.00012 -0.00010 0.00002 0.00052 -0.00003 -0.00005 -0.00001 -0.00000 0.00000 -0.00002 -0.00006 -0.00002 0.00004 -0.00009 0.00006 0.00002 -0.00000 -0.00002 0.00000 0.00008 -0.00002 -0.00047 -0.00031 0.00002 -0.00056 -0.00005 -0.00008 0.00039 0.00006 0.00068 -0.00012 0.00001 -0.00041 0.00004 -0.00023 -0.00011 0.00030 0.00034 0.00022 0.00026 0.00021 0.00025 -0.00066 -0.00029 -0.00051 -0.00014 -0.00128 -0.00094 -0.00135 -0.00101 0.00060 -0.00029 0.00134 0.00045 2.63990 2.60701 2.62761 2.95047 1.92317 1.87441 2.93660 3.19524 1.83862 1.81837 1.83157 1.82045 1.86443 3.28701 1.81691 1.94721 1.96728 1.84898 1.97484 1.87852 1.83656 1.96317 1.94505 1.97526 2.17490 1.66830 1.86395 1.96954 1.78352 1.84750 1.82707 1.86051 2.19525 3.05454 2.76287 2.83181 3.33009 3.15215 3.15917 1.39946 -2.64405 -0.68560 1.55407 -2.79629 -0.55661 2.21754 0.30613 -1.89629 2.47549 1.01752 -0.92295 -1.22916 3.11355 0.28474 -1.80033 -1.71383 2.48428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.002455 0.000757 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.288283e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 454.5440187100 16 16 16 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) -0.0146529156 0.000000 1.396981 0.000000 1.379600 2.295996 0.000000 1.390450 2.320663 2.311901 0.000000 1.561387 2.363729 2.376166 2.347716 0.000000 2.165417 2.775849 2.511729 3.228267 1.017746 0.000000 2.133987 3.187690 2.832648 2.406139 0.991884 1.677556 0.000000 2.800880 1.851009 3.101141 4.049119 3.161460 2.953947 4.148212 0.000000 3.252084 4.465836 3.800036 2.783009 2.638041 3.315992 1.690867 5.716436 0.000000 4.037889 5.137896 4.719622 3.445221 3.318029 4.015992 2.373731 6.414722 0.962248 0.000000 3.375561 3.665850 3.265992 4.622507 2.559158 1.553708 3.174127 2.994657 4.721388 5.420571 0.000000 3.648414 4.086339 3.157958 4.885474 3.078017 2.122696 3.588714 3.434436 4.976548 5.757795 0.963339 0.000000 2.903674 4.108972 3.508029 2.083587 2.772373 3.600294 2.029415 5.584262 0.969224 1.550579 5.072835 5.302293 0.000000 3.378094 3.289507 3.333176 4.724368 2.863710 2.008692 3.679197 2.197513 5.316445 6.021468 0.986624 1.555922 5.537955 0.000000 3.544329 2.777744 3.666090 4.865666 3.615029 3.144277 4.590105 0.972981 6.231670 6.928735 2.695914 3.124060 6.221614 1.739441 0.000000 4.250611 3.295815 4.545316 5.494125 4.242391 3.829086 5.219013 1.550973 6.877291 7.499591 3.386967 3.924139 6.875568 2.429778 0.961475 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3902,-.7609,.1529;-.6053,-1.487,-.5054;.0759,-.5583,1.4808;1.6589,-1.2989,-.0327;.4318,.6368,-.5418;-.305,1.257,-.2127;1.3357,1.0416,-.4882;-2.3474,-.866,-.4296;3.0081,1.1252,-.2536;3.6443,1.3689,-.9332;-1.6118,1.9549,.2554;-1.6532,2.0703,1.2109;3.1275,.1782,-.0849;-2.2982,1.2812,.0352;-3.0749,-.2234,-.3632;-3.6469,-.3768,-1.1206; 2.0595639 0.9844022 0.7903946 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= 224 RedAO= T EigKep= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588156852178 -630.588156852 1 6.287093093009e+02 -2.406824628037e+03 6.929977960890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.36D+01 9.65D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 1.87D+00 1.95D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 3.10D-02 1.68D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 9.95D-05 9.93D-04. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.56D-07 3.75D-05. 33 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.41D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.06D-13 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 279 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.601 0.880 46.288 -0.465 1.247 42.145 61.442 0.459 54.493 -0.536 1.666 53.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2619S Fri Apr 21 08:52:16 2023 -24.65281 -24.65154 -24.64089 -19.18610 -19.17164 -19.15534 -19.15012 -6.87289 -1.20886 -1.16882 -1.16081 -1.08525 -1.05943 -1.04764 -1.03376 -0.61700 -0.59454 -0.58042 -0.57030 -0.56053 -0.53078 -0.51096 -0.50373 -0.45356 -0.44407 -0.42960 -0.41828 -0.41655 -0.40551 -0.40044 -0.39173 -0.37308 -0.36979 -0.36523 -0.35276 -0.34371 -0.01810 -0.00087 0.02699 0.04500 0.05772 0.07779 0.07953 0.11449 0.11928 0.12130 0.13108 0.13988 0.15188 0.15623 0.16426 0.17044 0.17928 0.18589 0.19435 0.21057 0.22151 0.22989 0.23606 0.24325 0.24999 0.25708 0.26551 0.27664 0.29458 0.30401 0.30983 0.31515 0.32786 0.33975 0.34893 0.35700 0.36378 0.37158 0.38168 0.40544 0.44530 0.45479 0.46275 0.47480 0.48693 0.49770 0.51325 0.53256 0.53680 0.55213 0.55770 0.58228 0.60647 0.63251 0.64794 0.73852 0.88249 0.91964 0.93701 0.95343 0.95586 0.97598 0.99336 1.00303 1.01181 1.01683 1.04534 1.06282 1.07996 1.12417 1.22090 1.23368 1.25313 1.26136 1.29056 1.29347 1.31175 1.32732 1.34579 1.36520 1.37476 1.37919 1.38079 1.39258 1.39970 1.42550 1.43861 1.45404 1.45910 1.47398 1.49312 1.51297 1.54662 1.57127 1.58487 1.60217 1.68554 1.70874 1.72956 1.76482 1.89381 1.93298 1.94704 1.96197 1.99941 2.00966 2.04464 2.06997 2.08718 2.20504 2.21176 2.25090 2.25580 2.29571 2.35797 2.39459 2.46574 2.47168 2.58128 2.60262 2.66230 2.67805 2.76918 2.78550 3.06716 3.07568 3.10039 3.13090 3.13778 3.17539 3.20797 3.25791 3.28521 3.29094 3.29589 3.39598 3.61371 3.65859 3.68546 3.74560 3.77410 3.78841 3.80379 3.81115 3.82477 3.83759 3.86095 3.86479 3.87540 3.88263 3.90931 3.97335 3.98342 4.07895 4.25397 4.27163 4.36469 4.63674 4.64655 4.93678 4.94998 4.97779 5.04363 5.32440 5.34544 5.35607 5.42464 5.58137 5.60939 5.62918 5.69998 6.29536 6.30725 6.36229 6.37380 6.39473 6.43493 6.46175 6.58701 6.64935 14.53207 49.82623 49.85021 49.87297 49.92762 66.81846 66.83473 66.84448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.839754 -0.353013 -0.300522 -0.386347 -0.842175 0.547453 0.481148 0.300992 -0.570801 0.288272 -0.641249 0.269178 0.296097 0.392922 -0.603610 0.281899 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.839754 -0.353013 -0.300522 -0.386347 0.186426 0.013568 0.020852 -0.020719 0.00000 2.13786642e-01 1.04688763e+00 -8.39604218e-01 5.66007908e+01 8.80092792e-01 4.62876594e+01 -4.64568752e-01 1.24694833e+00 4.21446665e+01 -2.5543 0.0009 0.0010 0.0015 2.6291 4.4788 32.7351 45.4136 68.3065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7342 45.4123 68.3061 81.5838 130.8849 173.7843 197.2537 215.1862 220.3784 246.3764 270.2051 320.9439 337.2230 364.5728 394.1556 406.4474 469.3606 487.1909 494.1367 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0.124448e+01 0.094989 0.218720 14 0.120797e+01 0.082055 0.188939 15 0.117545e+01 0.070203 0.161648 16 0.116369e+01 0.065837 0.151595 17 0.111586e+01 0.047610 0.109627 18 0.110530e+01 0.043482 0.100120 19 0.110148e+01 0.041977 0.096655 20 0.108894e+01 0.037005 0.085206 21 0.107735e+01 0.032356 0.074503 22 0.105947e+01 0.025087 0.057764 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.685602e+06 5.836072 13.438053 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5434 2.6609 -2.1341 3.4540 -30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035 12.0331 -8.2716 -3.7615 4.1364 -2.0433 1.9035 27.2387 -4.3355 -2.9557 1.0766 4.6788 -37.6756 -5.9234 6.4799 5.0762 -16.9933 -731.3942 -440.5493 -147.8270 51.0744 2.6290 20.9334 7.8104 -2.5916 11.2764 -236.4645 -143.3520 -79.7957 -9.1795 -23.2668 1.3013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5881569 2.52E-9 9.595E-6 0.1135195 0.126893 -630.4612639 -630.4603197 -630.5145818 -1.8731222,-6.014401,7.8875232,-0.7409987,2.0723767,-4.5623176 C01 [X(B1F3H8O4)] -0.4527683 1.2807033 -0.0375997 1.7725406 -0.0321307 -0.0081811 0.0527141 1.8993377 -0.066514 0.042359 -0.0540084 2.0046444 -0.5817381 -0.1370733 0.2043391 -0.1304211 -0.5755705 0.1767836 0.1719041 0.1655939 -1.0357917 -0.9641042 0.182723 -0.0269265 0.1196198 -0.5502442 -0.0023154 -0.0295015 0.003257 -0.5016158 -0.5348065 -0.0659008 -0.2188832 -0.0798649 -0.5800153 -0.0892783 -0.2314718 -0.0875222 -1.0263686 -0.6423906 -0.0083396 -0.3175597 -0.0258143 -1.0634167 -0.0387007 -0.2648898 -0.061976 -1.1985903 0.6100821 0.1843169 0.5179172 0.1640631 0.3607307 0.2855622 0.4277493 0.2767812 0.9438305 0.2839491 -0.0531806 0.062338 -0.0521967 0.3278553 -0.2188772 0.0914047 -0.2302706 1.0345484 0.2480267 -0.0203352 0.092699 -0.004456 0.3361635 0.0772301 0.0663131 0.0578072 0.6395641 -0.4706225 0.0016132 0.093295 0.0206901 -0.6021725 0.134861 0.0610569 0.130409 -0.9149799 0.2708628 0.025663 -0.0657773 -0.0048935 0.3281699 -0.0345382 -0.0627083 0.0083617 0.2923863 -0.650318 -0.2568945 -0.1394138 -0.2548876 -0.7038686 -0.0253931 -0.0857481 -0.0273773 -0.9849779 0.2701685 0.0482817 0.0168565 0.0890116 0.3108594 0.0287056 -0.0078577 0.0292116 0.3001685 0.2770592 -0.0201485 -0.058542 -0.0180448 0.3865944 -0.1102914 -0.0348122 -0.0834141 0.41105 0.3747067 0.219655 -0.1885224 0.2083286 0.5517533 -0.210995 -0.1635007 -0.2026297 0.5357235 -0.4870572 -0.0353366 -0.0363291 -0.0379534 -0.7366749 0.0880257 -0.0085722 0.0951977 -0.8226837 0.2236413 -0.032913 0.0726902 -0.045895 0.3104985 0.0057352 0.0282752 -0.0194211 0.3230923 43.8402413|1.916971|45.2715398|2.3823784|-2.2454981|55.9213357 0.000022962 0.000021058 0.000007318 -0.000004618 -0.000005023 -0.000007983 -0.000016521 0.000005493 -0.000001907 -0.000003943 -0.000001523 0.000003365 0.000004566 -0.000020658 0.000001765 -0.000009566 -0.000007792 -0.000023348 0.000002256 -0.000000228 0.000003960 0.000008677 0.000006780 0.000017027 -0.000008669 -0.000001085 -0.000015775 0.000004150 -0.000000797 0.000006548 0.000002259 0.000006087 0.000016855 -0.000004121 -0.000004494 -0.000003303 0.000004338 0.000003133 0.000008244 0.000004242 -0.000000615 0.000007745 -0.000010385 0.000001759 -0.000016905 0.000004371 -0.000002094 -0.000003606 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4141,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4142,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF6 #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 4H2O-BF3/ CONF6 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 232 A 224 A 224 352 232 36 36 454.5440187100 16 16 16 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) -0.0146529156 0.000000 1.396981 0.000000 1.379600 2.295996 0.000000 1.390450 2.320663 2.311901 0.000000 1.561387 2.363729 2.376166 2.347716 0.000000 2.165417 2.775849 2.511729 3.228267 1.017746 0.000000 2.133987 3.187690 2.832648 2.406139 0.991884 1.677556 0.000000 2.800880 1.851009 3.101141 4.049119 3.161460 2.953947 4.148212 0.000000 3.252084 4.465836 3.800036 2.783009 2.638041 3.315992 1.690867 5.716436 0.000000 4.037889 5.137896 4.719622 3.445221 3.318029 4.015992 2.373731 6.414722 0.962248 0.000000 3.375561 3.665850 3.265992 4.622507 2.559158 1.553708 3.174127 2.994657 4.721388 5.420571 0.000000 3.648414 4.086339 3.157958 4.885474 3.078017 2.122696 3.588714 3.434436 4.976548 5.757795 0.963339 0.000000 2.903674 4.108972 3.508029 2.083587 2.772373 3.600294 2.029415 5.584262 0.969224 1.550579 5.072835 5.302293 0.000000 3.378094 3.289507 3.333176 4.724368 2.863710 2.008692 3.679197 2.197513 5.316445 6.021468 0.986624 1.555922 5.537955 0.000000 3.544329 2.777744 3.666090 4.865666 3.615029 3.144277 4.590105 0.972981 6.231670 6.928735 2.695914 3.124060 6.221614 1.739441 0.000000 4.250611 3.295815 4.545316 5.494125 4.242391 3.829086 5.219013 1.550973 6.877291 7.499591 3.386967 3.924139 6.875568 2.429778 0.961475 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3902,-.7609,.1529;-.6053,-1.487,-.5054;.0759,-.5583,1.4808;1.6589,-1.2989,-.0327;.4318,.6368,-.5418;-.305,1.257,-.2127;1.3357,1.0416,-.4882;-2.3474,-.866,-.4296;3.0081,1.1252,-.2536;3.6443,1.3689,-.9332;-1.6118,1.9549,.2554;-1.6532,2.0703,1.2109;3.1275,.1782,-.0849;-2.2982,1.2812,.0352;-3.0749,-.2234,-.3632;-3.6469,-.3768,-1.1206; 2.0595639 0.9844022 0.7903946 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= 224 RedAO= T EigKep= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588156852195 -630.588156852 1 6.287093050421e+02 -2.406824625328e+03 6.929977976393e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT56.100S Fri Apr 21 08:52:31 2023 -24.65281 -24.65154 -24.64089 -19.18610 -19.17164 -19.15534 -19.15012 -6.87289 -1.20886 -1.16882 -1.16081 -1.08525 -1.05943 -1.04764 -1.03376 -0.61700 -0.59454 -0.58042 -0.57030 -0.56053 -0.53078 -0.51096 -0.50373 -0.45356 -0.44407 -0.42960 -0.41828 -0.41655 -0.40551 -0.40044 -0.39173 -0.37308 -0.36979 -0.36523 -0.35276 -0.34371 -0.01810 -0.00087 0.02699 0.04500 0.05772 0.07779 0.07953 0.11449 0.11928 0.12130 0.13108 0.13988 0.15188 0.15623 0.16426 0.17044 0.17928 0.18589 0.19435 0.21057 0.22151 0.22989 0.23606 0.24325 0.24999 0.25708 0.26551 0.27664 0.29458 0.30401 0.30983 0.31515 0.32786 0.33975 0.34893 0.35700 0.36378 0.37158 0.38168 0.40544 0.44530 0.45479 0.46275 0.47480 0.48693 0.49770 0.51325 0.53256 0.53680 0.55213 0.55770 0.58228 0.60647 0.63251 0.64794 0.73852 0.88249 0.91964 0.93701 0.95343 0.95586 0.97598 0.99336 1.00303 1.01181 1.01683 1.04534 1.06282 1.07996 1.12417 1.22090 1.23368 1.25313 1.26136 1.29056 1.29347 1.31175 1.32732 1.34579 1.36520 1.37476 1.37919 1.38079 1.39258 1.39970 1.42550 1.43861 1.45404 1.45910 1.47398 1.49312 1.51297 1.54662 1.57127 1.58487 1.60217 1.68554 1.70874 1.72956 1.76482 1.89381 1.93298 1.94704 1.96197 1.99941 2.00966 2.04464 2.06997 2.08718 2.20504 2.21176 2.25090 2.25580 2.29571 2.35797 2.39459 2.46574 2.47168 2.58128 2.60262 2.66230 2.67805 2.76918 2.78550 3.06716 3.07568 3.10039 3.13090 3.13778 3.17539 3.20797 3.25791 3.28521 3.29094 3.29589 3.39598 3.61371 3.65859 3.68546 3.74560 3.77410 3.78841 3.80379 3.81115 3.82477 3.83759 3.86095 3.86479 3.87540 3.88263 3.90931 3.97335 3.98342 4.07895 4.25397 4.27163 4.36469 4.63674 4.64655 4.93678 4.94998 4.97779 5.04363 5.32440 5.34544 5.35607 5.42464 5.58137 5.60939 5.62918 5.69998 6.29536 6.30725 6.36229 6.37380 6.39473 6.43493 6.46175 6.58701 6.64935 14.53207 49.82623 49.85021 49.87297 49.92762 66.81846 66.83473 66.84448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.839754 -0.353013 -0.300522 -0.386346 -0.842175 0.547453 0.481148 0.300992 -0.570801 0.288273 -0.641248 0.269178 0.296097 0.392922 -0.603610 0.281899 0.00000 0.5434 2.6609 -2.1341 3.4540 -30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035 12.0331 -8.2716 -3.7615 4.1364 -2.0433 1.9035 27.2387 -4.3355 -2.9557 1.0766 4.6788 -37.6756 -5.9234 6.4799 5.0762 -16.9933 -731.3941 -440.5493 -147.8270 51.0745 2.6289 20.9335 7.8104 -2.5917 11.2764 -236.4645 -143.3520 -79.7957 -9.1796 -23.2668 1.3014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5881569 RMSD=3.084e-09 Dipole=-0.4527684,1.2807032,-0.0375998 Quadrupole=-1.8731228,-6.0144022,7.887525,-0.7410001,2.0723817,-4.5623161 PG=C01 [X(B1F3H8O4)] 0 -0.1569189708 -0.7049446398 -0.4237921721 0 -0.8542738385 -1.2478582158 0.658103509 0 1.1922297032 -0.9832175224 -0.3485670706 0 -0.7177686045 -1.0455067235 -1.649686811 0 -0.3275810186 0.8429523684 -0.3105657317 0 0.3084689645 1.255996079 0.3681406323 0 -0.2851333727 1.2784474374 -1.2007205602 0 -0.290157519 -0.8310370833 2.3710736139 0 -0.30928365 1.414149613 -2.8859603241 0 -0.9573794109 1.9213390156 -3.3846106081 0 1.1917886897 1.6494347569 1.5842664748 0 2.122318668 1.4356797916 1.456029112 0 -0.496960951 0.4781654331 -3.0536106002 0 0.867941044 1.0345444426 2.2845941705 0 0.1090212534 -0.3085278407 3.0882439863 0 -0.5522042154 -0.2462327408 3.783466586 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4142,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF6 #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 4H2O-BF3/ CONF6 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 232 A 224 A 224 352 232 36 36 454.5440187100 16 16 16 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) -0.0146529156 0.000000 1.396981 0.000000 1.379600 2.295996 0.000000 1.390450 2.320663 2.311901 0.000000 1.561387 2.363729 2.376166 2.347716 0.000000 2.165417 2.775849 2.511729 3.228267 1.017746 0.000000 2.133987 3.187690 2.832648 2.406139 0.991884 1.677556 0.000000 2.800880 1.851009 3.101141 4.049119 3.161460 2.953947 4.148212 0.000000 3.252084 4.465836 3.800036 2.783009 2.638041 3.315992 1.690867 5.716436 0.000000 4.037889 5.137896 4.719622 3.445221 3.318029 4.015992 2.373731 6.414722 0.962248 0.000000 3.375561 3.665850 3.265992 4.622507 2.559158 1.553708 3.174127 2.994657 4.721388 5.420571 0.000000 3.648414 4.086339 3.157958 4.885474 3.078017 2.122696 3.588714 3.434436 4.976548 5.757795 0.963339 0.000000 2.903674 4.108972 3.508029 2.083587 2.772373 3.600294 2.029415 5.584262 0.969224 1.550579 5.072835 5.302293 0.000000 3.378094 3.289507 3.333176 4.724368 2.863710 2.008692 3.679197 2.197513 5.316445 6.021468 0.986624 1.555922 5.537955 0.000000 3.544329 2.777744 3.666090 4.865666 3.615029 3.144277 4.590105 0.972981 6.231670 6.928735 2.695914 3.124060 6.221614 1.739441 0.000000 4.250611 3.295815 4.545316 5.494125 4.242391 3.829086 5.219013 1.550973 6.877291 7.499591 3.386967 3.924139 6.875568 2.429778 0.961475 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3902,-.7609,.1529;-.6053,-1.487,-.5054;.0759,-.5583,1.4808;1.6589,-1.2989,-.0327;.4318,.6368,-.5418;-.305,1.257,-.2127;1.3357,1.0416,-.4882;-2.3474,-.866,-.4296;3.0081,1.1252,-.2536;3.6443,1.3689,-.9332;-1.6118,1.9549,.2554;-1.6532,2.0703,1.2109;3.1275,.1782,-.0849;-2.2982,1.2812,.0352;-3.0749,-.2234,-.3632;-3.6469,-.3768,-1.1206; 2.0595639 0.9844022 0.7903946 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= 224 RedAO= T EigKep= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.588156852195 -630.588156852 1 6.287093050421e+02 -2.406824625328e+03 6.929977976393e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. 1 Singlet-A 7.9804 155.36 0.0527 0.000 36 37 0.55365 36 38 -0.41199 -630.294882940 2 Singlet-A 8.1518 152.09 0.0809 0.000 34 37 -0.26494 34 38 -0.17958 35 37 0.58002 35 38 -0.14858 3 Singlet-A 8.2865 149.62 0.0373 0.000 33 37 0.10478 34 37 0.54512 34 38 0.18281 35 37 0.22159 35 38 -0.29150 4 Singlet-A 8.5698 144.68 0.0061 0.000 35 37 -0.12756 36 37 0.43128 36 38 0.51293 36 39 -0.13999 5 Singlet-A 8.6931 142.62 0.0162 0.000 33 37 0.61221 34 37 -0.20286 35 37 -0.11089 35 38 -0.22464 6 Singlet-A 8.8368 140.30 0.0014 0.000 32 37 -0.20531 33 37 0.28074 34 37 0.12384 35 37 0.25587 35 38 0.50908 36 39 0.12637 7 Singlet-A 8.8597 139.94 0.0007 0.000 32 37 0.66586 33 37 0.12395 35 38 0.15071 8 Singlet-A 9.1463 135.56 0.0025 0.000 35 38 -0.20265 36 38 0.18006 36 39 0.61979 9 Singlet-A 9.2072 134.66 0.0033 0.000 33 38 -0.11494 34 37 -0.24680 34 38 0.62129 10 Singlet-A 9.2766 133.65 0.0007 0.000 31 37 0.21323 33 38 0.63310 36 39 -0.11852 11 Singlet-A 9.3334 132.84 0.0057 0.000 31 37 0.60177 32 38 0.21812 33 38 -0.22725 12 Singlet-A 9.3780 132.21 0.0021 0.000 32 38 0.23625 35 39 0.61550 13 Singlet-A 9.4011 131.88 0.0079 0.000 31 37 -0.22398 32 38 0.60773 35 39 -0.22759 14 Singlet-A 9.6096 129.02 0.0348 0.000 29 37 0.30785 30 37 0.56447 31 38 -0.22392 15 Singlet-A 9.6282 128.77 0.0121 0.000 29 37 0.48199 29 38 -0.13658 30 37 -0.37775 31 38 -0.26584 16 Singlet-A 9.9105 125.10 0.0421 0.000 28 37 0.26298 29 37 0.32503 31 38 0.48125 36 40 0.21934 17 Singlet-A 9.9362 124.78 0.0033 0.000 29 37 -0.11270 31 38 -0.17169 36 40 0.60253 36 41 0.13815 36 42 0.14855 18 Singlet-A 9.9733 124.32 0.0228 0.000 27 37 -0.24549 28 37 -0.16710 30 38 -0.23369 32 39 0.21524 33 39 0.41098 34 39 -0.33529 19 Singlet-A 10.0436 123.45 0.0334 0.000 27 37 0.16788 28 37 0.36400 29 38 0.14813 30 38 0.10632 31 38 -0.17544 32 39 -0.25675 33 39 0.43422 20 Singlet-A 10.0625 123.21 0.0174 0.000 27 37 -0.20205 30 38 0.15988 32 39 0.18387 33 39 0.27461 34 39 0.50583 PT3122.200S Fri Apr 21 09:05:38 2023 -24.65281 -24.65154 -24.64089 -19.18610 -19.17164 -19.15534 -19.15012 -6.87289 -1.20886 -1.16882 -1.16081 -1.08525 -1.05943 -1.04764 -1.03376 -0.61700 -0.59454 -0.58042 -0.57030 -0.56053 -0.53078 -0.51096 -0.50373 -0.45356 -0.44407 -0.42960 -0.41828 -0.41655 -0.40551 -0.40044 -0.39173 -0.37308 -0.36979 -0.36523 -0.35276 -0.34371 -0.01810 -0.00087 0.02699 0.04500 0.05772 0.07779 0.07953 0.11449 0.11928 0.12130 0.13108 0.13988 0.15188 0.15623 0.16426 0.17044 0.17928 0.18589 0.19435 0.21057 0.22151 0.22989 0.23606 0.24325 0.24999 0.25708 0.26551 0.27664 0.29458 0.30401 0.30983 0.31515 0.32786 0.33975 0.34893 0.35700 0.36378 0.37158 0.38168 0.40544 0.44530 0.45479 0.46275 0.47480 0.48693 0.49770 0.51325 0.53256 0.53680 0.55213 0.55770 0.58228 0.60647 0.63251 0.64794 0.73852 0.88249 0.91964 0.93701 0.95343 0.95586 0.97598 0.99336 1.00303 1.01181 1.01683 1.04534 1.06282 1.07996 1.12417 1.22090 1.23368 1.25313 1.26136 1.29056 1.29347 1.31175 1.32732 1.34579 1.36520 1.37476 1.37919 1.38079 1.39258 1.39970 1.42550 1.43861 1.45404 1.45910 1.47398 1.49312 1.51297 1.54662 1.57127 1.58487 1.60217 1.68554 1.70874 1.72956 1.76482 1.89381 1.93298 1.94704 1.96197 1.99941 2.00966 2.04464 2.06997 2.08718 2.20504 2.21176 2.25090 2.25580 2.29571 2.35797 2.39459 2.46574 2.47168 2.58128 2.60262 2.66230 2.67805 2.76918 2.78550 3.06716 3.07568 3.10039 3.13090 3.13778 3.17539 3.20797 3.25791 3.28521 3.29094 3.29589 3.39598 3.61371 3.65859 3.68546 3.74560 3.77410 3.78841 3.80379 3.81115 3.82477 3.83759 3.86095 3.86479 3.87540 3.88263 3.90931 3.97335 3.98342 4.07895 4.25397 4.27163 4.36469 4.63674 4.64655 4.93678 4.94998 4.97779 5.04363 5.32440 5.34544 5.35607 5.42464 5.58137 5.60939 5.62918 5.69998 6.29536 6.30725 6.36229 6.37380 6.39473 6.43493 6.46175 6.58701 6.64935 14.53207 49.82623 49.85021 49.87297 49.92762 66.81846 66.83473 66.84448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.839754 -0.353013 -0.300522 -0.386346 -0.842175 0.547453 0.481148 0.300992 -0.570801 0.288273 -0.641248 0.269178 0.296097 0.392922 -0.603610 0.281899 0.00000 0.5434 2.6609 -2.1341 3.4540 -30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035 12.0331 -8.2716 -3.7615 4.1364 -2.0433 1.9035 27.2387 -4.3355 -2.9557 1.0766 4.6788 -37.6756 -5.9234 6.4799 5.0762 -16.9933 -731.3941 -440.5493 -147.8270 51.0745 2.6289 20.9335 7.8104 -2.5917 11.2764 -236.4645 -143.3520 -79.7957 -9.1796 -23.2668 1.3014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF6gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5881569 RMSD=3.084e-09 PG=C01 [X(B1F3H8O4)] 0 -0.1569189708 -0.7049446398 -0.4237921721 0 -0.8542738385 -1.2478582158 0.658103509 0 1.1922297032 -0.9832175224 -0.3485670706 0 -0.7177686045 -1.0455067235 -1.649686811 0 -0.3275810186 0.8429523684 -0.3105657317 0 0.3084689645 1.255996079 0.3681406323 0 -0.2851333727 1.2784474374 -1.2007205602 0 -0.290157519 -0.8310370833 2.3710736139 0 -0.30928365 1.414149613 -2.8859603241 0 -0.9573794109 1.9213390156 -3.3846106081 0 1.1917886897 1.6494347569 1.5842664748 0 2.122318668 1.4356797916 1.456029112 0 -0.496960951 0.4781654331 -3.0536106002 0 0.867941044 1.0345444426 2.2845941705 0 0.1090212534 -0.3085278407 3.0882439863 0 -0.5522042154 -0.2462327408 3.783466586 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.1569,-.7049,-.4238;-.8543,-1.2479,.6581;1.1922,-.9832,-.3486;-.7178,-1.0455,-1.6497;-.3276,.843,-.3106;.3085,1.256,.3681;-.2851,1.2784,-1.2007;-.2902,-.831,2.3711;-.3093,1.4142,-2.886;-.9574,1.9213,-3.3846;1.1918,1.6494,1.5843;2.1223,1.4357,1.456;-.497,.4782,-3.0536;.8679,1.0345,2.2846;.109,-.3085,3.0882;-.5522,-.2462,3.7835; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF6 #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 4H2O-BF3/ CONF6 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 432 A 384 A 384 552 432 36 36 454.5440187100 16 16 16 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) -0.0146529156 0.000000 1.396981 0.000000 1.379600 2.295996 0.000000 1.390450 2.320663 2.311901 0.000000 1.561387 2.363729 2.376166 2.347716 0.000000 2.165417 2.775849 2.511729 3.228267 1.017746 0.000000 2.133987 3.187690 2.832648 2.406139 0.991884 1.677556 0.000000 2.800880 1.851009 3.101141 4.049119 3.161460 2.953947 4.148212 0.000000 3.252084 4.465836 3.800036 2.783009 2.638041 3.315992 1.690867 5.716436 0.000000 4.037889 5.137896 4.719622 3.445221 3.318029 4.015992 2.373731 6.414722 0.962248 0.000000 3.375561 3.665850 3.265992 4.622507 2.559158 1.553708 3.174127 2.994657 4.721388 5.420571 0.000000 3.648414 4.086339 3.157958 4.885474 3.078017 2.122696 3.588714 3.434436 4.976548 5.757795 0.963339 0.000000 2.903674 4.108972 3.508029 2.083587 2.772373 3.600294 2.029415 5.584262 0.969224 1.550579 5.072835 5.302293 0.000000 3.378094 3.289507 3.333176 4.724368 2.863710 2.008692 3.679197 2.197513 5.316445 6.021468 0.986624 1.555922 5.537955 0.000000 3.544329 2.777744 3.666090 4.865666 3.615029 3.144277 4.590105 0.972981 6.231670 6.928735 2.695914 3.124060 6.221614 1.739441 0.000000 4.250611 3.295815 4.545316 5.494125 4.242391 3.829086 5.219013 1.550973 6.877291 7.499591 3.386967 3.924139 6.875568 2.429778 0.961475 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.3902,-.7609,.1529;-.6053,-1.487,-.5054;.0759,-.5583,1.4808;1.6589,-1.2989,-.0327;.4318,.6368,-.5418;-.305,1.257,-.2127;1.3357,1.0416,-.4882;-2.3474,-.866,-.4296;3.0081,1.1252,-.2536;3.6443,1.3689,-.9332;-1.6118,1.9549,.2554;-1.6532,2.0703,1.2109;3.1275,.1782,-.0849;-2.2982,1.2812,.0352;-3.0749,-.2234,-.3632;-3.6469,-.3768,-1.1206; 2.0595639 0.9844022 0.7903946 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= 384 RedAO= T EigKep= 5.82D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.591312036448 -630.607992632383 -0.016680595935 -630.624805200174 -0.016812567791 -630.625015108882 -0.000209908708 -630.625031023044 -0.000015914163 -630.625032040553 -0.000001017509 -630.625032116617 -0.000000076063 -630.625032127426 -0.000000010810 -630.625032127443 -0.000000000017 -630.625032127507 -0.000000000063 -630.625032128 10 6.286001745481e+02 -2.406974767489e+03 6.932201950193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1350.700S Fri Apr 21 09:11:43 2023 -24.65052 -24.64910 -24.63786 -19.18282 -19.17015 -19.15452 -19.14885 -6.86141 -1.20416 -1.16491 -1.15651 -1.08156 -1.05643 -1.04518 -1.03128 -0.61314 -0.59027 -0.57722 -0.56778 -0.55798 -0.52684 -0.50724 -0.50006 -0.45242 -0.44323 -0.42805 -0.41633 -0.41486 -0.40454 -0.39906 -0.39036 -0.37184 -0.36846 -0.36430 -0.35226 -0.34325 -0.01799 -0.00096 0.02641 0.04360 0.05657 0.07676 0.07836 0.11136 0.11615 0.12088 0.12784 0.13697 0.14994 0.15280 0.16279 0.16779 0.17684 0.18260 0.19111 0.20436 0.21757 0.21849 0.22619 0.23488 0.24607 0.24691 0.26507 0.27308 0.28666 0.29358 0.29603 0.30931 0.31067 0.32533 0.33966 0.35064 0.35225 0.36459 0.37217 0.39194 0.39634 0.43291 0.43434 0.43941 0.44590 0.46127 0.47212 0.47659 0.48411 0.49122 0.50310 0.53428 0.53696 0.55392 0.55737 0.59719 0.60820 0.62146 0.62934 0.64905 0.66430 0.68055 0.68447 0.70062 0.70832 0.75687 0.77482 0.78981 0.80195 0.81464 0.83164 0.83840 0.85697 0.86931 0.87858 0.89030 0.92288 0.93208 0.95282 0.96753 0.99122 0.99525 1.01043 1.01890 1.02822 1.04067 1.05193 1.07947 1.09424 1.10070 1.11066 1.12793 1.13265 1.15846 1.16288 1.17571 1.19674 1.20527 1.21212 1.22466 1.25331 1.26736 1.28320 1.29675 1.30608 1.31381 1.31769 1.32141 1.34034 1.34557 1.36644 1.37988 1.38465 1.39847 1.42534 1.42707 1.43421 1.44438 1.45471 1.48433 1.49417 1.50463 1.51993 1.53925 1.56172 1.57380 1.58466 1.60128 1.61501 1.63759 1.66590 1.68805 1.69937 1.70671 1.73786 1.75128 1.77639 1.79228 1.80309 1.85182 1.90693 1.93487 1.98483 2.01685 2.05884 2.11595 2.12702 2.16770 2.21239 2.24725 2.29821 2.32923 2.36954 2.49255 2.52510 2.57198 2.61307 2.66624 2.68882 2.70609 2.73144 2.74528 2.75988 2.78022 2.82688 2.88193 2.98391 3.00485 3.02385 3.09856 3.12900 3.15034 3.20053 3.26155 3.30067 3.30709 3.33751 3.34347 3.35078 3.36092 3.38553 3.40450 3.43667 3.44717 3.45630 3.48759 3.49246 3.54174 3.60941 3.67233 3.68332 3.69327 3.73848 3.74844 3.93622 3.97839 3.99364 4.03838 4.06186 4.08419 4.14206 4.16597 4.19398 4.26549 4.28148 4.31664 4.41997 4.55190 4.60443 4.61058 4.63145 4.65040 4.66394 4.67391 4.70089 4.70650 4.73069 4.74128 4.74423 4.76337 4.77632 4.79535 4.80886 4.82330 4.88650 4.90486 4.93072 4.95527 4.97014 4.99266 5.03412 5.03764 5.05755 5.06521 5.10913 5.11459 5.12509 5.13514 5.15812 5.19867 5.22009 5.23556 5.24938 5.26329 5.29953 5.34695 5.36676 5.37873 5.40668 5.42805 5.44292 5.45426 5.50440 5.51490 5.54310 5.56984 5.58998 5.62183 5.66791 5.68142 5.73438 5.74868 5.76175 5.77288 5.80609 5.87502 6.07681 6.37239 6.41991 6.48307 6.49357 6.53997 6.57163 6.64769 6.65206 6.65665 6.65872 6.67033 6.71533 6.73521 6.75100 6.77915 6.81436 6.87787 6.90436 6.90593 6.93400 6.95487 6.97763 6.98921 7.00219 7.02764 7.05062 7.07301 7.15591 7.17200 7.24647 7.32744 7.33298 7.45647 7.45895 7.50547 7.61830 7.99462 8.00746 14.31968 14.34205 14.35733 14.37281 14.38627 14.40295 14.42582 14.43199 14.44668 14.45098 14.47500 14.55114 14.63601 14.64958 14.66672 14.79307 14.92959 15.03100 15.03760 15.06009 16.02308 19.33647 19.35060 19.35807 19.37175 19.38041 19.39496 19.40100 19.40528 19.45100 19.45971 19.46990 19.56663 19.59272 19.60679 19.61475 49.95949 49.97836 50.00224 50.07575 66.98686 67.07131 67.08655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.135254 -0.366934 -0.390044 -0.453347 -0.969711 0.603796 0.477030 0.342779 -0.563767 0.237215 -0.686429 0.236472 0.320875 0.438763 -0.598792 0.236841 -0.00000 0.4797 2.7099 -2.0535 3.4338 -30.7691 -50.1329 -46.2635 4.0204 -1.9689 1.8256 11.6194 -7.7444 -3.8750 4.0204 -1.9689 1.8256 24.8355 -3.5191 -2.7993 1.5344 5.3981 -36.0399 -5.7375 6.3167 4.8844 -16.2559 -735.4985 -434.5381 -147.4013 50.6001 2.7416 19.8368 7.4354 -2.6376 10.9288 -234.3543 -144.0577 -79.6729 -9.4724 -22.3440 1.2773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6250321 RMSD=2.076e-09 Dipole=-0.4127984,1.2862062,-0.0182172 Quadrupole=-1.9510942,-5.6599065,7.6110007,-0.6106788,2.023442,-4.4280686 PG=C01 [X(B1F3H8O4)] 0 -0.1569189708 -0.7049446398 -0.4237921721 0 -0.8542738385 -1.2478582158 0.658103509 0 1.1922297032 -0.9832175224 -0.3485670706 0 -0.7177686045 -1.0455067235 -1.649686811 0 -0.3275810186 0.8429523684 -0.3105657317 0 0.3084689645 1.255996079 0.3681406323 0 -0.2851333727 1.2784474374 -1.2007205602 0 -0.290157519 -0.8310370833 2.3710736139 0 -0.30928365 1.414149613 -2.8859603241 0 -0.9573794109 1.9213390156 -3.3846106081 0 1.1917886897 1.6494347569 1.5842664748 0 2.122318668 1.4356797916 1.456029112 0 -0.496960951 0.4781654331 -3.0536106002 0 0.867941044 1.0345444426 2.2845941705 0 0.1090212534 -0.3085278407 3.0882439863 0 -0.5522042154 -0.2462327408 3.783466586