Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-BF3 CONF22 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4558;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.3871,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212251/Gau-23444.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212251/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF22/ #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 6Agua-BF3 CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 -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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4043 1.3882 1.3866 1.5051 1.9477 1.0585 1.0177 1.4142 1.5372 0.964 0.9663 0.9662 0.9859 0.9598 1.7194 0.9793 0.9805 1.8095 1.8004 0.96 0.9585 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 109.6507 109.7834 109.8483 111.8197 107.9525 107.7383 120.4987 115.7521 116.2014 112.411 158.3401 105.0031 112.6934 106.2067 104.2252 104.9572 106.0775 159.8088 161.536 98.7517 104.7643 110.9236 98.0987 105.4748 119.2729 98.7439 104.9833 115.5324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 174.7256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5027 166.303 176.1409 180.1321 176.2146 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 15 15 6 16 6 14 13 13 20 13 13 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 14 14 14 16 16 2 2 2 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 14 14 16 16 19 19 19 21 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 16 22 9 18 9 18 19 19 21 21 8 20 8 10 22 174.3948 -62.3844 55.9144 -64.0968 71.0683 176.3798 -48.4551 55.459 -169.3759 6.2597 2.6986 117.0714 138.9279 -106.6993 -68.0998 42.0913 155.1416 -94.6673 -30.1539 89.3578 24.0293 -83.4464 -92.403 160.1213 24.3494 -86.1479 -19.9103 90.0702 -3.2925 109.5825 -112.8749 17.2274 -94.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 675.6873088419 22 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= 292 RedAO= T EigKep= 2.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00056 0.00107 0.00140 0.00189 0.00430 0.00580 0.00645 0.01007 0.01459 0.01634 0.02165 0.02382 0.02872 0.03176 0.03498 0.03704 0.03877 0.04140 0.04258 0.04975 0.05493 0.06512 0.06632 0.07208 0.07859 0.08339 0.08775 0.09905 0.10607 0.11687 0.12166 0.12442 0.13021 0.13608 0.15806 0.16403 0.16504 0.17249 0.18716 0.19524 0.21051 0.25643 0.34769 0.41363 0.43466 0.45034 0.47728 0.49585 0.50306 0.50971 0.53206 0.54683 0.55222 0.55562 0.55696 0.55824 0.61815 0.66338 1.43719 -2.01624478e-08 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 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 2.67403 2.63740 2.63698 2.84787 3.49825 1.98223 1.90696 2.74796 2.99276 1.83353 1.83699 1.83608 1.86385 1.81771 3.28567 1.84898 1.85159 3.43255 3.42151 1.81849 1.81530 1.81609 1.91075 1.92239 1.90698 1.96185 1.88409 1.87651 2.16195 2.00335 2.00527 1.95929 2.77022 1.85205 2.08325 1.86913 1.83335 1.84517 1.85509 2.68987 2.74692 1.74789 1.84632 2.07741 1.77943 1.87151 2.40860 1.78879 1.86353 2.26363 3.05517 3.04040 2.85206 3.08536 3.17864 3.08701 2.99853 -1.11900 0.93858 -1.09729 1.21341 3.10931 -0.86318 0.98887 -2.98363 -0.46623 0.10512 2.20002 2.41021 -1.77807 -1.13252 0.80669 2.82302 -1.52096 0.20129 2.62021 0.28752 -1.65038 -1.89181 2.45348 0.27514 -1.67555 -0.15526 1.78719 0.26299 2.59205 -2.32906 -0.14985 -2.32474 0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00001 -0.00010 -0.00042 -0.00003 0.00003 0.00006 -0.00018 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00009 -0.00001 -0.00000 -0.00002 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00003 0.00012 0.00005 0.00002 0.00004 0.00013 0.00010 0.00004 -0.00000 -0.00008 0.00002 -0.00003 0.00029 -0.00015 -0.00003 -0.00002 -0.00001 -0.00009 -0.00002 -0.00019 -0.00002 0.00002 0.00041 -0.00011 0.00002 -0.00013 0.00000 0.00007 -0.00000 -0.00040 -0.00045 -0.00043 0.00018 0.00031 0.00017 0.00031 0.00016 0.00029 0.00020 -0.00042 -0.00030 -0.00033 -0.00021 0.00029 0.00022 0.00015 0.00009 0.00029 0.00080 0.00035 0.00043 0.00028 0.00036 -0.00021 -0.00019 -0.00001 -0.00010 0.00003 -0.00041 0.00044 -0.00032 -0.00066 0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00000 0.00000 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00006 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00001 0.00006 -0.00000 -0.00003 0.00007 0.00001 -0.00002 -0.00001 0.00002 0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00006 0.00005 0.00005 0.00005 0.00001 0.00000 0.00000 0.00012 -0.00010 -0.00006 -0.00013 -0.00010 -0.00017 -0.00018 -0.00007 -0.00008 0.00017 0.00008 0.00009 0.00005 -0.00007 0.00009 -0.00006 -0.00002 -0.00007 -0.00044 -0.00004 0.00002 0.00007 -0.00015 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00004 -0.00014 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00012 0.00003 0.00006 0.00004 0.00009 0.00006 0.00007 0.00001 -0.00010 0.00003 -0.00003 0.00035 -0.00018 -0.00009 -0.00002 -0.00002 -0.00010 -0.00001 -0.00025 0.00002 0.00003 0.00047 -0.00011 -0.00001 -0.00006 0.00001 0.00005 -0.00001 -0.00037 -0.00039 -0.00039 0.00015 0.00030 0.00017 0.00032 0.00012 0.00027 0.00017 -0.00038 -0.00027 -0.00027 -0.00016 0.00034 0.00027 0.00016 0.00009 0.00030 0.00092 0.00025 0.00036 0.00015 0.00026 -0.00039 -0.00036 -0.00008 -0.00019 0.00020 -0.00033 0.00053 -0.00026 -0.00073 2.67412 2.63734 2.63696 2.84780 3.49781 1.98220 1.90699 2.74803 2.99260 1.83352 1.83697 1.83609 1.86385 1.81771 3.28564 1.84897 1.85159 3.43258 3.42138 1.81849 1.81530 1.81608 1.91074 1.92235 1.90696 1.96186 1.88412 1.87654 2.16207 2.00338 2.00533 1.95933 2.77032 1.85212 2.08331 1.86914 1.83325 1.84520 1.85507 2.69022 2.74674 1.74780 1.84629 2.07738 1.77932 1.87151 2.40835 1.78881 1.86356 2.26411 3.05506 3.04040 2.85200 3.08537 3.17869 3.08699 2.99816 -1.11939 0.93819 -1.09713 1.21371 3.10948 -0.86287 0.98898 -2.98336 -0.46607 0.10474 2.19975 2.40994 -1.77823 -1.13218 0.80696 2.82318 -1.52087 0.20159 2.62113 0.28777 -1.65002 -1.89166 2.45374 0.27475 -1.67592 -0.15534 1.78700 0.26318 2.59171 -2.32853 -0.15012 -2.32547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001320 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.004628e-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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.415 1.3957 1.3954 1.507 1.8512 1.049 1.0091 1.4542 1.5837 0.9703 0.9721 0.9716 0.9863 0.9619 1.7387 0.9784 0.9798 1.8164 1.8106 0.9623 0.9606 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 109.4781 110.145 109.2618 112.4055 107.9504 107.5159 123.8709 114.7835 114.8935 112.259 158.7221 106.1149 119.3612 107.0932 105.043 105.7205 106.2891 154.118 157.3869 100.1469 105.7861 119.0266 101.9537 107.2297 138.0029 102.4903 106.7723 129.6967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 5 5 6 7 12 6 7 13 11 17 13 11 8 9 1 8 9 -1 -1 -1 -2 -2 175.0483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.2023 163.4107 176.7781 182.1225 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 15 15 6 16 6 14 13 13 20 13 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 14 14 14 16 2 2 2 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 14 14 16 16 19 19 19 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 16 22 9 18 9 18 19 19 21 21 8 20 8 10 171.8034 -64.1139 53.7766 -62.8699 69.523 178.1503 -49.4568 56.6579 -170.9492 -26.7133 6.0228 126.0519 138.0951 -101.8758 -64.8884 46.2201 161.7471 -87.1444 11.5333 150.1269 16.4734 -94.56 -108.3928 140.5738 15.7644 -96.0021 -8.8958 102.3983 15.068 148.5133 -133.4453 -8.586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0214290768 0 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5363,.7209,-.0323;-.9365,.0631,1.1421;-1.6557,1.0842,-.7685;.248,1.8184,.2884;.2951,-.2052,-.8788;1.2154,-.513,-.4559;-.2017,-.972,-1.3268;2.3007,2.1241,-.0063;-3.108,-.2486,-1.0091;.387,-.7283,2.3318;-1.0552,-2.0758,-1.9721;-1.9805,-1.8774,-1.6955;2.4339,-.7955,.2042;2.9169,.0563,.1925;-1.0479,-2.0364,-2.931;2.1845,-.9535,1.1392;-3.4258,-1.1559,-1.1066;-3.614,-1.4467,-.2112;3.2129,1.84,.1219;3.5147,2.2965,.9088;1.2588,-.9518,2.6833;1.4705,-.2415,3.2913; 0.000000 1.404289 0.000000 1.388161 2.282567 0.000000 1.386569 2.283130 2.297911 0.000000 1.505099 2.381724 2.341002 2.336566 0.000000 2.184084 2.741498 3.300273 2.631577 1.058530 0.000000 2.157198 2.776088 2.579453 3.255419 1.017657 1.725540 0.000000 3.165092 4.005646 4.161129 2.096083 3.195128 2.886878 4.194221 0.000000 2.916800 3.072517 1.985775 4.149580 3.405907 4.366673 3.011766 5.990716 0.000000 2.922620 1.947678 4.131533 3.268065 3.254171 2.916054 3.713639 4.155070 4.858711 0.000000 3.442840 3.779811 3.434284 4.687520 2.552978 3.145905 1.537209 5.724035 2.912047 4.734858 0.000000 3.406344 3.592736 3.120235 4.749901 2.939704 3.689458 2.029695 6.098658 2.096580 4.810910 0.985899 0.000000 3.343187 3.602205 4.604709 3.408393 2.468855 1.414222 3.053075 2.930140 5.699410 2.953073 4.306806 4.926033 0.000000 3.523751 3.968666 4.784222 3.199545 2.844264 1.907801 3.618260 2.166779 6.151150 3.404752 5.000892 5.593629 0.979298 0.000000 4.033215 4.583725 3.844964 5.186906 3.060865 3.683733 2.102977 6.089061 3.336754 5.609563 0.959754 1.556056 4.846867 5.464074 0.000000 3.402690 3.282332 4.747409 3.486635 2.863832 1.917599 3.431511 3.285833 5.755200 2.168812 4.629787 5.122125 0.980501 1.565963 5.309209 0.000000 3.609071 3.569179 2.874934 4.928408 3.847183 4.730456 3.236783 6.690339 0.966263 5.151955 2.686084 1.719420 6.015242 6.586873 3.123788 6.046427 0.000000 3.768635 3.358573 3.248182 5.081887 4.155485 4.924886 3.621222 6.911962 1.525824 4.794898 3.169208 2.248794 6.096957 6.713772 3.785453 5.974021 0.960033 0.000000 3.915664 4.627649 5.006700 2.969593 3.701019 3.140141 4.654669 0.963985 6.752406 4.411937 6.159102 6.640295 2.749445 1.809473 6.519330 3.145773 7.386221 7.584156 0.000000 4.447302 4.985486 5.569169 3.359213 4.451893 3.878442 5.430730 1.530010 7.349531 4.577837 6.949806 7.375701 3.350378 2.426696 7.371276 3.519202 8.009396 8.129184 0.958451 0.000000 3.659950 2.867903 4.955281 3.798872 3.764932 3.170015 4.267866 4.216745 5.761754 0.966188 5.318904 5.524870 2.748006 3.157527 6.165896 1.800376 6.029123 5.689225 4.263088 4.334739 0.000000 3.999940 3.241172 5.292634 3.841137 4.332655 3.765592 4.965525 4.142330 6.281391 1.526920 6.119359 6.281219 3.281036 3.432651 6.948455 2.376599 6.644583 6.290603 4.172931 4.036873 0.958659 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2711,-.8048,.355;.3676,.0577,1.4591;1.4203,-1.5782,.265;-.8686,-1.5864,.4683;.152,-.0015,-.9121;-.7199,.5923,-1.0001;.9898,.4928,-1.2112;-2.6377,-1.5377,-.6548;3.1829,-.6894,.481;-1.0044,1.4006,1.7872;2.3164,1.1761,-1.5804;2.9569,.8785,-.8925;-1.9507,1.2888,-1.0079;-2.6254,.5842,-1.0934;2.667,.8741,-2.4213;-2.0449,1.6462,-.0997;3.7722,.0707,.3878;3.6801,.5542,1.2121;-3.3965,-1.0498,-.9946;-4.1005,-1.1983,-.3614;-1.832,1.8855,1.6719;-2.4655,1.4306,2.2294; 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0.000000 1.415038 0.000000 1.395651 2.295043 0.000000 1.395427 2.304265 2.319417 0.000000 1.507027 2.383365 2.348492 2.341836 0.000000 2.167197 2.712252 3.293456 2.624125 1.048953 0.000000 2.137696 2.742278 2.568938 3.247380 1.009122 1.708962 0.000000 3.003767 3.777477 4.054586 1.878502 3.154237 2.863064 4.160148 0.000000 2.792176 2.912192 1.866303 4.026225 3.359692 4.290521 3.000866 5.756328 0.000000 2.889477 1.851194 4.071574 3.299970 3.235525 2.912334 3.630415 3.995994 4.598447 0.000000 3.434082 3.710480 3.422626 4.705938 2.589271 3.170936 1.583698 5.743014 2.932700 4.580544 0.000000 3.400067 3.535219 3.102271 4.762382 2.982252 3.716157 2.085189 6.067319 2.136251 4.654215 0.986306 0.000000 3.359482 3.582059 4.635324 3.429940 2.499895 1.454159 3.069443 2.949077 5.637900 2.981931 4.348271 4.970031 0.000000 3.534416 3.926112 4.824055 3.208306 2.887533 1.952045 3.654410 2.229547 6.084866 3.408178 5.076119 5.657690 0.978438 0.000000 4.145672 4.597808 3.975708 5.344179 3.192967 3.781543 2.219723 6.286662 3.478058 5.502765 0.961892 1.567081 4.941183 5.631235 0.000000 3.452672 3.284208 4.797878 3.571274 2.906705 1.961302 3.427580 3.293385 5.665843 2.232306 4.606219 5.112663 0.979817 1.566901 5.325463 0.000000 3.532599 3.465473 2.775666 4.851772 3.839009 4.704625 3.254718 6.510185 0.972092 4.944202 2.697759 1.738701 6.009213 6.575432 3.190383 6.005990 0.000000 3.861102 3.433439 3.275426 5.157307 4.327800 5.087088 3.808579 6.855206 1.542714 4.764169 3.291821 2.360678 6.277405 6.872438 3.903047 6.123453 0.962305 0.000000 3.759934 4.448504 4.881823 2.789031 3.602814 3.065648 4.566255 0.970264 6.514995 4.344006 6.132673 6.579489 2.730334 1.816425 6.637283 3.163346 7.205994 7.557109 0.000000 4.525719 5.145177 5.608779 3.392849 4.526580 4.006468 5.504202 1.554462 7.298144 4.953613 7.076752 7.492595 3.563164 2.610692 7.588813 3.881886 8.030195 8.348195 0.960617 0.000000 3.651454 2.779031 4.913629 3.926881 3.710987 3.129178 4.103827 4.216595 5.463454 0.971612 5.040943 5.256022 2.741092 3.194819 5.927801 1.810587 5.748689 5.580817 4.352741 4.917654 0.000000 4.307427 3.348773 5.553911 4.392799 4.558836 3.987826 5.012924 4.588274 6.135605 1.551295 5.961855 6.115471 3.485941 3.765732 6.863002 2.534681 6.453320 6.197993 4.704494 5.109695 0.961033 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2375,-.8147,.3576;.3535,.1471,1.389;1.3993,-1.5865,.3082;-.9076,-1.5889,.5489;.092,-.1091,-.9661;-.7698,.4819,-1.0569;.9203,.3713,-1.2846;-2.6203,-1.5364,-.2209;3.0188,-.6981,.5749;-.8613,1.5166,1.6639;2.2888,1.0878,-1.6337;2.9304,.8056,-.9398;-2.0203,1.2239,-1.0679;-2.7206,.5422,-1.0211;2.7034,.9232,-2.4859;-2.0498,1.7072,-.216;3.6744,.0003,.4096;3.7682,.4737,1.2421;-3.3531,-1.1323,-.7119;-4.1642,-1.5431,-.4018;-1.5415,2.1787,1.4565;-2.0712,2.2901,2.2506; 1.1287618 0.5567692 0.5146111 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -3.71044876e-01 9.33561037e-02 4.07260313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000813393 0.000316093 -0.002928635 -0.000693831 -0.006337416 0.006103042 -0.006899588 -0.000870112 -0.004628664 0.008120483 0.004984463 0.000947819 0.001243194 -0.002654220 -0.001206435 -0.003185185 0.001314274 -0.000785024 0.001294627 0.003089315 0.001911613 -0.006174921 0.001883480 -0.000021722 0.001768808 0.005548459 0.000929320 -0.005339123 0.002049632 -0.001681774 0.001086933 -0.000744717 0.000822631 -0.002075593 -0.000333768 -0.000434347 0.001667903 -0.001447180 -0.000625301 0.001462733 0.000312274 0.000471790 -0.000012569 -0.001287765 -0.003286987 0.000924312 -0.000286409 0.001361205 0.000959822 -0.002479445 -0.001998955 -0.002085199 -0.000995815 0.003118121 0.001873794 -0.003779830 -0.002015683 0.001829601 0.002618613 0.002518466 0.002783232 -0.003014022 -0.001932472 0.000637172 0.002114094 0.003361991 0.008120483 0.002832121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549398361465 -783.549398961279 -0.000000599814 -783.549398960976 0.000000000303 -783.549398969501 -0.000000008525 -783.549398969669 -0.000000000167 -783.549398969652 0.000000000017 -783.549398970 6 7.811821116242e+02 -3.215280142284e+03 9.726728007178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT17529.600S Fri Sep 30 01:43:40 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.916536 -0.404085 -0.374946 -0.383107 -0.944786 0.573259 0.550613 0.303223 0.294816 0.292277 -0.685800 0.413189 -0.763051 0.406773 0.280711 0.412682 -0.555657 0.263285 -0.561989 0.264713 -0.559685 0.261031 -0.00000 -24.65668 -24.65646 -24.65587 -19.17249 -19.15127 -19.14910 -19.14463 -19.14445 -19.13775 -6.87782 -1.21482 -1.17312 -1.16892 -1.07381 -1.04610 -1.03912 -1.03379 -1.03130 -1.02035 -0.60354 -0.59903 -0.57019 -0.56876 -0.56486 -0.55755 -0.54704 -0.53413 -0.51440 -0.50803 -0.45238 -0.44357 -0.43358 -0.42487 -0.41837 -0.41636 -0.40934 -0.40262 -0.39719 -0.38836 -0.38199 -0.37036 -0.35275 -0.34390 -0.34180 -0.33819 -0.33144 -0.01430 0.00040 0.01845 0.02784 0.05113 0.06555 0.08064 0.09300 0.09571 0.11566 0.11968 0.12913 0.13144 0.14456 0.14695 0.15415 0.15927 0.16427 0.17183 0.17408 0.18449 0.18699 0.19512 0.19684 0.20558 0.20808 0.22447 0.23504 0.24002 0.24844 0.25418 0.25618 0.26798 0.27278 0.27390 0.27972 0.28454 0.29530 0.30590 0.31163 0.31661 0.32411 0.32793 0.34841 0.35625 0.35737 0.37722 0.37926 0.38937 0.40874 0.41309 0.42861 0.46060 0.47093 0.48984 0.49393 0.49627 0.49960 0.50630 0.54021 0.54349 0.54717 0.55497 0.56606 0.58668 0.59005 0.61946 0.63133 0.63839 0.66478 0.69412 0.77375 0.90678 0.91528 0.93717 0.94043 0.96287 0.97950 0.97972 0.98684 0.99783 0.99977 1.01881 1.02863 1.03852 1.05455 1.06399 1.07471 1.08179 1.08662 1.11387 1.19022 1.21829 1.21926 1.23776 1.25007 1.26644 1.27935 1.28919 1.29609 1.31604 1.32789 1.33610 1.35446 1.36356 1.37210 1.37456 1.38622 1.39863 1.40732 1.42544 1.42852 1.43531 1.44016 1.47001 1.48264 1.48587 1.52949 1.54574 1.56091 1.56972 1.59026 1.61030 1.62377 1.63201 1.68026 1.70524 1.72106 1.74357 1.75594 1.76431 1.81859 1.88066 1.94273 1.96345 1.99052 2.00000 2.00395 2.03262 2.05819 2.08139 2.19109 2.19802 2.23736 2.25431 2.25935 2.27689 2.29870 2.31609 2.35602 2.40385 2.42438 2.44514 2.45123 2.51549 2.53010 2.64797 2.65462 2.66461 2.68780 2.72806 2.75917 2.83239 2.86998 3.07045 3.07681 3.10264 3.10513 3.11047 3.13343 3.16285 3.18078 3.19165 3.20232 3.23405 3.26403 3.28159 3.29962 3.30017 3.30460 3.31961 3.44942 3.60305 3.65924 3.69585 3.70480 3.71015 3.76874 3.78874 3.79690 3.80519 3.81276 3.83034 3.84202 3.86384 3.87053 3.87956 3.89264 3.89413 3.90176 3.92173 3.95278 3.97076 4.07838 4.23567 4.25598 4.38263 4.63738 4.66397 4.93947 4.96669 4.97045 4.98007 5.00308 5.06262 5.33059 5.35436 5.36472 5.36793 5.37664 5.51954 5.60318 5.62133 5.63444 5.63910 5.65261 5.79389 6.29861 6.32642 6.37282 6.40332 6.43418 6.44796 6.49640 6.63256 6.68166 14.53936 49.85051 49.85999 49.86712 49.87946 49.91215 49.95397 66.82025 66.83553 66.84320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.916219 -0.395888 -0.362833 -0.382612 -0.876140 0.553708 0.535681 0.300407 0.295132 0.282841 -0.685088 0.408401 -0.729159 0.389070 0.286194 0.398340 -0.575260 0.267455 -0.613442 0.298196 -0.591677 0.280455 -0.00000 -3.36581457e-01 2.87976129e-01 5.49637974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8555 0.7320 1.3970 1.7943 -45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128 9.7328 -11.8837 2.1509 6.2719 -8.0094 4.3128 -53.8123 -16.3340 9.0444 -13.1233 -4.9673 22.0585 23.4545 13.5727 12.2371 -8.0873 -1416.6078 -636.3701 -360.2905 144.8886 -30.3832 18.0528 17.1974 -90.0966 23.2120 -318.7147 -259.3349 -162.9931 25.1590 -21.6028 -12.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.549399 6.523E-9 1.071E-5 -1.002384,-4.4202222,5.4226062,8.6775393,2.8051542,5.0825169 C01 [X(B1F3H12O6)] 0.1009394 -0.0163928 0.698471 0.000004802 0.000045876 -0.000043045 -0.000005913 -0.000018294 0.000033182 0.000011548 -0.000009688 0.000009357 -0.000003513 -0.000011995 0.000001131 -0.000005921 -0.000006137 0.000004260 -0.000002005 0.000001954 -0.000001776 0.000003323 -0.000002386 -0.000001694 -0.000002087 -0.000003464 -0.000002668 0.000006326 -0.000000150 0.000000354 -0.000010015 0.000000358 -0.000003608 0.000000353 -0.000001461 -0.000005615 0.000004611 0.000003457 0.000005772 0.000009273 0.000002447 -0.000007607 -0.000021201 -0.000002429 0.000005731 0.000002397 -0.000001964 -0.000000769 0.000003084 -0.000009285 0.000008274 -0.000011494 0.000000170 -0.000004266 0.000000946 -0.000000397 0.000002863 0.000002968 0.000009788 0.000002272 0.000003710 -0.000000233 -0.000001545 0.000010390 0.000003821 -0.000004131 -0.000001581 0.000000012 0.000003526 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-BF3 CONF22 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; Optimization 6Agua-BF3 CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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/gas/CONF22/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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.415 1.3957 1.3954 1.507 1.8512 1.049 1.0091 1.4542 1.5837 0.9703 0.9721 0.9716 0.9863 0.9619 1.7387 0.9784 0.9798 1.8164 1.8106 0.9623 0.9606 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 7 7 12 6 6 14 13 13 9 9 12 8 8 14 10 10 16 1 1 1 1 1 1 2 5 5 5 10 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 21 12 18 18 14 20 20 16 22 22 109.4781 110.145 109.2618 112.4055 107.9504 107.5159 123.8709 114.7835 114.8935 112.259 158.7221 106.1149 119.3612 107.0932 105.043 105.7205 106.2891 154.118 157.3869 100.1469 105.7861 119.0266 101.9537 107.2297 138.0029 102.4903 106.7723 129.6967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 8 9 1 8 9 1 -1 -1 -1 -2 -2 -2 175.0483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2023 163.4107 176.7781 182.1225 176.8725 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 15 15 6 16 6 14 13 13 20 13 13 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 14 14 14 16 16 2 2 2 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 14 14 16 16 19 19 19 21 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 16 22 9 18 9 18 19 19 21 21 8 20 8 10 22 171.8034 -64.1139 53.7766 -62.8699 69.523 178.1503 -49.4568 56.6579 -170.9492 -26.7133 6.0228 126.0519 138.0951 -101.8758 -64.8884 46.2201 161.7471 -87.1444 11.5333 150.1269 16.4734 -94.56 -108.3928 140.5738 15.7644 -96.0021 -8.8958 102.3983 15.068 148.5133 -133.4453 -8.586 -133.198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00048 0.00061 0.00072 0.00076 0.00114 0.00203 0.00304 0.00443 0.00528 0.00747 0.00875 0.01056 0.01104 0.01353 0.01469 0.01626 0.01689 0.01938 0.02199 0.02263 0.02555 0.02775 0.02952 0.03256 0.03315 0.03479 0.03563 0.04106 0.04966 0.05746 0.06341 0.07371 0.08006 0.08302 0.08885 0.09578 0.09769 0.10879 0.12918 0.13378 0.16529 0.23823 0.26281 0.28352 0.29465 0.38205 0.39278 0.45563 0.45725 0.46529 0.49275 0.49400 0.50175 0.53982 0.54074 0.54399 0.54501 0.56575 0.96033 Angle between quadratic step and forces= 78.24 degrees. 1 2 3 0.00072826 0.00000143 0.00000000 0.00000089 0.00000011 0.00000011 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 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 2.67403 2.63740 2.63698 2.84787 3.49825 1.98223 1.90696 2.74796 2.99276 1.83353 1.83699 1.83608 1.86385 1.81771 3.28567 1.84898 1.85159 3.43255 3.42151 1.81849 1.81530 1.81609 1.91075 1.92239 1.90698 1.96185 1.88409 1.87651 2.16195 2.00335 2.00527 1.95929 2.77022 1.85205 2.08325 1.86913 1.83335 1.84517 1.85509 2.68987 2.74692 1.74789 1.84632 2.07741 1.77943 1.87151 2.40860 1.78879 1.86353 2.26363 3.05517 3.04040 2.85206 3.08536 3.17864 3.08701 2.99853 -1.11900 0.93858 -1.09729 1.21341 3.10931 -0.86318 0.98887 -2.98363 -0.46623 0.10512 2.20002 2.41021 -1.77807 -1.13252 0.80669 2.82302 -1.52096 0.20129 2.62021 0.28752 -1.65038 -1.89181 2.45348 0.27514 -1.67555 -0.15526 1.78719 0.26299 2.59205 -2.32906 -0.14985 -2.32474 0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00021 -0.00008 -0.00009 -0.00001 -0.00038 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00024 0.00000 -0.00000 -0.00020 -0.00003 0.00001 0.00000 -0.00000 -0.00004 -0.00003 -0.00008 0.00008 0.00001 0.00005 0.00027 0.00002 0.00010 0.00003 0.00010 -0.00004 0.00012 0.00003 -0.00018 0.00011 -0.00001 0.00083 -0.00052 -0.00030 -0.00005 -0.00022 -0.00015 0.00004 -0.00046 0.00018 0.00007 0.00104 -0.00006 -0.00007 0.00011 0.00002 0.00003 -0.00002 -0.00108 -0.00102 -0.00102 0.00008 0.00025 0.00017 0.00034 0.00003 0.00021 0.00148 -0.00033 -0.00026 -0.00020 -0.00013 0.00114 0.00109 0.00092 0.00088 -0.00045 0.00102 0.00013 0.00043 -0.00002 0.00028 -0.00203 -0.00208 -0.00125 -0.00141 0.00162 0.00082 0.00080 0.00066 -0.00054 0.00021 -0.00008 -0.00009 -0.00001 -0.00038 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00024 0.00000 -0.00000 -0.00020 -0.00003 0.00001 0.00000 -0.00000 -0.00004 -0.00003 -0.00008 0.00008 0.00001 0.00005 0.00027 0.00002 0.00010 0.00003 0.00010 -0.00004 0.00012 0.00003 -0.00018 0.00011 -0.00001 0.00083 -0.00052 -0.00030 -0.00005 -0.00022 -0.00015 0.00003 -0.00046 0.00018 0.00007 0.00104 -0.00006 -0.00007 0.00011 0.00002 0.00003 -0.00002 -0.00108 -0.00102 -0.00102 0.00008 0.00025 0.00017 0.00034 0.00003 0.00021 0.00148 -0.00033 -0.00026 -0.00020 -0.00013 0.00114 0.00109 0.00092 0.00088 -0.00045 0.00102 0.00013 0.00043 -0.00002 0.00028 -0.00203 -0.00208 -0.00125 -0.00141 0.00162 0.00082 0.00080 0.00066 -0.00054 2.67424 2.63732 2.63689 2.84786 3.49787 1.98223 1.90696 2.74796 2.99275 1.83353 1.83699 1.83610 1.86384 1.81771 3.28591 1.84898 1.85158 3.43235 3.42148 1.81850 1.81530 1.81609 1.91071 1.92237 1.90690 1.96193 1.88410 1.87656 2.16223 2.00337 2.00537 1.95932 2.77033 1.85201 2.08337 1.86916 1.83316 1.84528 1.85509 2.69070 2.74640 1.74760 1.84627 2.07718 1.77928 1.87155 2.40815 1.78898 1.86359 2.26468 3.05511 3.04034 2.85216 3.08538 3.17867 3.08698 2.99746 -1.12002 0.93756 -1.09721 1.21366 3.10948 -0.86284 0.98890 -2.98342 -0.46475 0.10479 2.19976 2.41001 -1.77819 -1.13138 0.80779 2.82394 -1.52008 0.20084 2.62123 0.28764 -1.64995 -1.89183 2.45376 0.27311 -1.67763 -0.15652 1.78577 0.26461 2.59286 -2.32826 -0.14920 -2.32528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.003625 0.000729 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.082103e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.8971695630 22 22 22 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) -0.0213385909 0.000000 1.415038 0.000000 1.395651 2.295043 0.000000 1.395427 2.304265 2.319417 0.000000 1.507027 2.383365 2.348492 2.341836 0.000000 2.167197 2.712252 3.293456 2.624125 1.048953 0.000000 2.137696 2.742278 2.568938 3.247380 1.009122 1.708962 0.000000 3.003767 3.777477 4.054586 1.878502 3.154237 2.863064 4.160148 0.000000 2.792176 2.912192 1.866303 4.026225 3.359692 4.290521 3.000866 5.756328 0.000000 2.889477 1.851194 4.071574 3.299970 3.235525 2.912334 3.630415 3.995994 4.598447 0.000000 3.434082 3.710480 3.422626 4.705938 2.589271 3.170936 1.583698 5.743014 2.932700 4.580544 0.000000 3.400067 3.535219 3.102271 4.762382 2.982252 3.716157 2.085189 6.067319 2.136251 4.654215 0.986306 0.000000 3.359482 3.582059 4.635324 3.429940 2.499895 1.454159 3.069443 2.949077 5.637900 2.981931 4.348271 4.970031 0.000000 3.534416 3.926112 4.824055 3.208306 2.887533 1.952045 3.654410 2.229547 6.084866 3.408178 5.076119 5.657690 0.978438 0.000000 4.145672 4.597808 3.975708 5.344179 3.192967 3.781543 2.219723 6.286662 3.478058 5.502765 0.961892 1.567081 4.941183 5.631235 0.000000 3.452672 3.284208 4.797878 3.571274 2.906705 1.961302 3.427580 3.293385 5.665843 2.232306 4.606219 5.112663 0.979817 1.566901 5.325463 0.000000 3.532599 3.465473 2.775666 4.851772 3.839009 4.704625 3.254718 6.510185 0.972092 4.944202 2.697759 1.738701 6.009213 6.575432 3.190383 6.005990 0.000000 3.861102 3.433439 3.275426 5.157307 4.327800 5.087088 3.808579 6.855206 1.542714 4.764169 3.291821 2.360678 6.277405 6.872438 3.903047 6.123453 0.962305 0.000000 3.759934 4.448504 4.881823 2.789031 3.602814 3.065648 4.566255 0.970264 6.514995 4.344006 6.132673 6.579489 2.730334 1.816425 6.637283 3.163346 7.205994 7.557109 0.000000 4.525719 5.145177 5.608779 3.392849 4.526580 4.006468 5.504202 1.554462 7.298144 4.953613 7.076752 7.492595 3.563164 2.610692 7.588813 3.881886 8.030195 8.348195 0.960617 0.000000 3.651454 2.779031 4.913629 3.926881 3.710987 3.129178 4.103827 4.216595 5.463454 0.971612 5.040943 5.256022 2.741092 3.194819 5.927801 1.810587 5.748689 5.580817 4.352741 4.917654 0.000000 4.307427 3.348773 5.553911 4.392799 4.558836 3.987826 5.012924 4.588274 6.135605 1.551295 5.961855 6.115471 3.485941 3.765732 6.863002 2.534681 6.453320 6.197993 4.704494 5.109695 0.961033 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2375,-.8147,.3576;.3535,.1471,1.389;1.3993,-1.5865,.3082;-.9076,-1.5889,.5489;.092,-.1091,-.9661;-.7698,.4819,-1.0569;.9203,.3713,-1.2846;-2.6203,-1.5364,-.2209;3.0188,-.6981,.5749;-.8613,1.5166,1.6639;2.2888,1.0878,-1.6337;2.9304,.8056,-.9398;-2.0203,1.2239,-1.0679;-2.7206,.5422,-1.0211;2.7034,.9232,-2.4859;-2.0498,1.7072,-.216;3.6744,.0003,.4096;3.7682,.4737,1.2421;-3.3531,-1.1323,-.7119;-4.1642,-1.5431,-.4018;-1.5415,2.1787,1.4565;-2.0712,2.2901,2.2506; 1.1287618 0.5567692 0.5146111 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= 292 RedAO= T EigKep= 2.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549398969662 -783.549398970 1 7.811821140610e+02 -3.215280162225e+03 9.726728182221e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 9.84D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.27D+00 1.72D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.20D-02 1.70D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.88D-05 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.85D-07 3.77D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.79D-10 9.74D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-13 3.50D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.10D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.85D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.369 0.756 61.943 0.347 0.194 62.109 82.026 0.537 73.758 -0.272 0.538 75.212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3268.700S Fri Sep 30 01:50:49 2022 -24.65668 -24.65646 -24.65587 -19.17249 -19.15127 -19.14910 -19.14463 -19.14445 -19.13775 -6.87782 -1.21482 -1.17312 -1.16892 -1.07381 -1.04610 -1.03912 -1.03379 -1.03130 -1.02035 -0.60354 -0.59903 -0.57019 -0.56876 -0.56486 -0.55755 -0.54704 -0.53413 -0.51440 -0.50803 -0.45238 -0.44357 -0.43358 -0.42487 -0.41837 -0.41636 -0.40934 -0.40262 -0.39719 -0.38836 -0.38199 -0.37036 -0.35275 -0.34390 -0.34180 -0.33819 -0.33144 -0.01430 0.00040 0.01845 0.02784 0.05113 0.06555 0.08064 0.09300 0.09571 0.11566 0.11968 0.12913 0.13144 0.14456 0.14695 0.15415 0.15927 0.16427 0.17183 0.17408 0.18449 0.18699 0.19512 0.19684 0.20558 0.20808 0.22447 0.23504 0.24002 0.24844 0.25418 0.25618 0.26798 0.27278 0.27390 0.27972 0.28454 0.29530 0.30590 0.31163 0.31661 0.32411 0.32793 0.34841 0.35625 0.35737 0.37722 0.37926 0.38937 0.40874 0.41309 0.42861 0.46060 0.47093 0.48984 0.49393 0.49627 0.49960 0.50630 0.54021 0.54349 0.54717 0.55497 0.56606 0.58668 0.59005 0.61946 0.63133 0.63839 0.66478 0.69412 0.77375 0.90678 0.91528 0.93717 0.94043 0.96287 0.97950 0.97972 0.98684 0.99783 0.99977 1.01881 1.02863 1.03852 1.05455 1.06399 1.07471 1.08179 1.08662 1.11387 1.19022 1.21829 1.21926 1.23776 1.25007 1.26644 1.27935 1.28919 1.29609 1.31604 1.32789 1.33610 1.35446 1.36356 1.37210 1.37456 1.38622 1.39863 1.40732 1.42544 1.42852 1.43531 1.44016 1.47001 1.48264 1.48587 1.52949 1.54574 1.56091 1.56972 1.59026 1.61030 1.62377 1.63201 1.68026 1.70524 1.72106 1.74357 1.75594 1.76431 1.81859 1.88066 1.94273 1.96345 1.99052 2.00000 2.00395 2.03262 2.05819 2.08139 2.19109 2.19802 2.23736 2.25431 2.25935 2.27689 2.29870 2.31609 2.35602 2.40385 2.42438 2.44514 2.45123 2.51549 2.53010 2.64797 2.65462 2.66461 2.68780 2.72806 2.75917 2.83239 2.86998 3.07045 3.07681 3.10264 3.10513 3.11047 3.13343 3.16285 3.18078 3.19165 3.20232 3.23405 3.26403 3.28159 3.29962 3.30017 3.30460 3.31961 3.44942 3.60305 3.65924 3.69585 3.70480 3.71015 3.76874 3.78874 3.79690 3.80519 3.81276 3.83034 3.84202 3.86384 3.87053 3.87956 3.89264 3.89413 3.90176 3.92173 3.95278 3.97076 4.07838 4.23567 4.25598 4.38263 4.63738 4.66397 4.93947 4.96669 4.97045 4.98007 5.00308 5.06262 5.33059 5.35436 5.36472 5.36793 5.37664 5.51954 5.60318 5.62133 5.63444 5.63910 5.65261 5.79389 6.29861 6.32642 6.37282 6.40332 6.43418 6.44796 6.49640 6.63256 6.68166 14.53936 49.85051 49.85999 49.86712 49.87946 49.91215 49.95397 66.82025 66.83553 66.84320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.916219 -0.395888 -0.362833 -0.382612 -0.876140 0.553708 0.535681 0.300407 0.295132 0.282841 -0.685088 0.408401 -0.729158 0.389070 0.286194 0.398340 -0.575260 0.267454 -0.613442 0.298196 -0.591677 0.280455 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.916219 -0.395888 -0.362833 -0.382612 0.213249 0.009507 0.058251 -0.012674 -0.014838 -0.028381 0.00000 -3.36581409e-01 2.87976028e-01 5.49638037e-01 7.43688954e+01 7.55894865e-01 6.19433396e+01 3.47388943e-01 1.94034411e-01 6.21091735e+01 -3.8081 -0.2131 -0.0008 -0.0007 -0.0006 2.1280 21.6367 29.7008 40.8713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.549399 1.824E-9 1.071E-5 0.1632279 0.1820467 -783.3673523 -783.3664081 -783.4339287 -1.002384,-4.4202218,5.4226058,8.6775401,2.8051562,5.0825174 C01 [X(B1F3H12O6)] 0.1009393 -0.0163927 0.698471 1.9752187 0.0392803 0.0289053 0.0152212 1.8809008 -0.0149013 0.1228403 0.0952529 1.8277499 -0.606339 -0.0184076 0.0625182 -0.0153636 -0.593695 0.2599979 0.035279 0.2237849 -0.9961226 -1.0443417 0.0118943 -0.2979403 0.0550827 -0.573168 0.0641076 -0.3048364 0.0441711 -0.6074537 -0.8407225 -0.3172539 -0.0823022 -0.3401679 -0.902005 -0.102344 -0.0984869 -0.1287419 -0.4729822 -1.3298072 0.0416454 -0.2595047 0.0604612 -0.9392033 -0.2758881 -0.2721863 -0.3040505 -0.8880714 1.2953417 -0.146373 0.5033276 -0.2139553 0.2689068 -0.1336694 0.5407541 -0.0999615 0.5499051 0.5811646 0.4217129 0.2711017 0.4619839 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-0.000021202 -0.000002427 0.000005734 0.000002395 -0.000001964 -0.000000776 0.000003089 -0.000009281 0.000008264 -0.000011465 0.000000205 -0.000004243 0.000000950 -0.000000386 0.000002850 0.000002978 0.000009780 0.000002275 0.000003715 -0.000000230 -0.000001544 0.000010401 0.000003794 -0.000004137 -0.000001574 0.000000017 0.000003548 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 677.8971695630 22 22 22 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) -0.0213385909 0.000000 1.415038 0.000000 1.395651 2.295043 0.000000 1.395427 2.304265 2.319417 0.000000 1.507027 2.383365 2.348492 2.341836 0.000000 2.167197 2.712252 3.293456 2.624125 1.048953 0.000000 2.137696 2.742278 2.568938 3.247380 1.009122 1.708962 0.000000 3.003767 3.777477 4.054586 1.878502 3.154237 2.863064 4.160148 0.000000 2.792176 2.912192 1.866303 4.026225 3.359692 4.290521 3.000866 5.756328 0.000000 2.889477 1.851194 4.071574 3.299970 3.235525 2.912334 3.630415 3.995994 4.598447 0.000000 3.434082 3.710480 3.422626 4.705938 2.589271 3.170936 1.583698 5.743014 2.932700 4.580544 0.000000 3.400067 3.535219 3.102271 4.762382 2.982252 3.716157 2.085189 6.067319 2.136251 4.654215 0.986306 0.000000 3.359482 3.582059 4.635324 3.429940 2.499895 1.454159 3.069443 2.949077 5.637900 2.981931 4.348271 4.970031 0.000000 3.534416 3.926112 4.824055 3.208306 2.887533 1.952045 3.654410 2.229547 6.084866 3.408178 5.076119 5.657690 0.978438 0.000000 4.145672 4.597808 3.975708 5.344179 3.192967 3.781543 2.219723 6.286662 3.478058 5.502765 0.961892 1.567081 4.941183 5.631235 0.000000 3.452672 3.284208 4.797878 3.571274 2.906705 1.961302 3.427580 3.293385 5.665843 2.232306 4.606219 5.112663 0.979817 1.566901 5.325463 0.000000 3.532599 3.465473 2.775666 4.851772 3.839009 4.704625 3.254718 6.510185 0.972092 4.944202 2.697759 1.738701 6.009213 6.575432 3.190383 6.005990 0.000000 3.861102 3.433439 3.275426 5.157307 4.327800 5.087088 3.808579 6.855206 1.542714 4.764169 3.291821 2.360678 6.277405 6.872438 3.903047 6.123453 0.962305 0.000000 3.759934 4.448504 4.881823 2.789031 3.602814 3.065648 4.566255 0.970264 6.514995 4.344006 6.132673 6.579489 2.730334 1.816425 6.637283 3.163346 7.205994 7.557109 0.000000 4.525719 5.145177 5.608779 3.392849 4.526580 4.006468 5.504202 1.554462 7.298144 4.953613 7.076752 7.492595 3.563164 2.610692 7.588813 3.881886 8.030195 8.348195 0.960617 0.000000 3.651454 2.779031 4.913629 3.926881 3.710987 3.129178 4.103827 4.216595 5.463454 0.971612 5.040943 5.256022 2.741092 3.194819 5.927801 1.810587 5.748689 5.580817 4.352741 4.917654 0.000000 4.307427 3.348773 5.553911 4.392799 4.558836 3.987826 5.012924 4.588274 6.135605 1.551295 5.961855 6.115471 3.485941 3.765732 6.863002 2.534681 6.453320 6.197993 4.704494 5.109695 0.961033 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2375,-.8147,.3576;.3535,.1471,1.389;1.3993,-1.5865,.3082;-.9076,-1.5889,.5489;.092,-.1091,-.9661;-.7698,.4819,-1.0569;.9203,.3713,-1.2846;-2.6203,-1.5364,-.2209;3.0188,-.6981,.5749;-.8613,1.5166,1.6639;2.2888,1.0878,-1.6337;2.9304,.8056,-.9398;-2.0203,1.2239,-1.0679;-2.7206,.5422,-1.0211;2.7034,.9232,-2.4859;-2.0498,1.7072,-.216;3.6744,.0003,.4096;3.7682,.4737,1.2421;-3.3531,-1.1323,-.7119;-4.1642,-1.5431,-.4018;-1.5415,2.1787,1.4565;-2.0712,2.2901,2.2506; 1.1287618 0.5567692 0.5146111 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= 292 RedAO= T EigKep= 2.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549398969638 -783.549398970 1 7.811821110799e+02 -3.215280161646e+03 9.726728206242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT47.100S Fri Sep 30 01:50:55 2022 -24.65668 -24.65646 -24.65587 -19.17249 -19.15127 -19.14910 -19.14463 -19.14445 -19.13775 -6.87782 -1.21482 -1.17312 -1.16892 -1.07381 -1.04610 -1.03912 -1.03379 -1.03130 -1.02035 -0.60354 -0.59903 -0.57019 -0.56876 -0.56486 -0.55755 -0.54704 -0.53413 -0.51440 -0.50803 -0.45238 -0.44357 -0.43358 -0.42487 -0.41837 -0.41636 -0.40934 -0.40262 -0.39719 -0.38836 -0.38199 -0.37036 -0.35275 -0.34390 -0.34180 -0.33819 -0.33144 -0.01430 0.00040 0.01845 0.02784 0.05113 0.06555 0.08064 0.09300 0.09571 0.11566 0.11968 0.12913 0.13144 0.14456 0.14695 0.15415 0.15927 0.16427 0.17183 0.17408 0.18449 0.18699 0.19512 0.19684 0.20558 0.20808 0.22447 0.23504 0.24002 0.24844 0.25418 0.25618 0.26798 0.27278 0.27390 0.27972 0.28454 0.29530 0.30590 0.31163 0.31661 0.32411 0.32793 0.34841 0.35625 0.35737 0.37722 0.37926 0.38937 0.40874 0.41309 0.42861 0.46060 0.47093 0.48984 0.49393 0.49627 0.49960 0.50630 0.54021 0.54349 0.54717 0.55497 0.56606 0.58668 0.59005 0.61946 0.63133 0.63839 0.66478 0.69412 0.77375 0.90678 0.91528 0.93717 0.94043 0.96287 0.97950 0.97972 0.98684 0.99783 0.99977 1.01881 1.02863 1.03852 1.05455 1.06399 1.07471 1.08179 1.08662 1.11387 1.19022 1.21829 1.21926 1.23776 1.25007 1.26644 1.27935 1.28919 1.29609 1.31604 1.32789 1.33610 1.35446 1.36356 1.37210 1.37456 1.38622 1.39863 1.40732 1.42544 1.42852 1.43531 1.44016 1.47001 1.48264 1.48587 1.52949 1.54574 1.56091 1.56972 1.59026 1.61030 1.62377 1.63201 1.68026 1.70524 1.72106 1.74357 1.75594 1.76431 1.81859 1.88066 1.94273 1.96345 1.99052 2.00000 2.00395 2.03262 2.05819 2.08139 2.19109 2.19802 2.23736 2.25431 2.25935 2.27689 2.29870 2.31609 2.35602 2.40385 2.42438 2.44514 2.45123 2.51549 2.53010 2.64797 2.65462 2.66461 2.68780 2.72806 2.75917 2.83239 2.86998 3.07045 3.07681 3.10264 3.10513 3.11047 3.13343 3.16285 3.18078 3.19165 3.20232 3.23405 3.26403 3.28159 3.29962 3.30017 3.30460 3.31961 3.44942 3.60305 3.65924 3.69585 3.70480 3.71015 3.76874 3.78874 3.79690 3.80519 3.81276 3.83034 3.84202 3.86384 3.87053 3.87956 3.89264 3.89413 3.90176 3.92173 3.95278 3.97076 4.07838 4.23567 4.25598 4.38263 4.63738 4.66397 4.93947 4.96669 4.97045 4.98007 5.00308 5.06262 5.33059 5.35436 5.36472 5.36793 5.37664 5.51954 5.60318 5.62133 5.63444 5.63910 5.65261 5.79389 6.29861 6.32642 6.37282 6.40332 6.43418 6.44796 6.49640 6.63256 6.68166 14.53936 49.85051 49.85999 49.86712 49.87946 49.91215 49.95397 66.82025 66.83553 66.84320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.916219 -0.395888 -0.362833 -0.382613 -0.876140 0.553708 0.535681 0.300407 0.295132 0.282841 -0.685088 0.408401 -0.729159 0.389070 0.286194 0.398340 -0.575260 0.267455 -0.613441 0.298196 -0.591677 0.280455 -0.00000 -0.8555 0.7320 1.3970 1.7943 -45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128 9.7328 -11.8837 2.1509 6.2719 -8.0094 4.3128 -53.8123 -16.3340 9.0444 -13.1232 -4.9673 22.0585 23.4545 13.5727 12.2371 -8.0873 -1416.6078 -636.3701 -360.2905 144.8886 -30.3831 18.0528 17.1973 -90.0966 23.2120 -318.7147 -259.3349 -162.9931 25.1590 -21.6028 -12.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.549399 RMSD=2.139e-09 Dipole=0.1009394,-0.0163927,0.698471 Quadrupole=-1.0023832,-4.4202226,5.4226058,8.6775388,2.8051536,5.0825159 PG=C01 [X(B1F3H12O6)] 0 -0.4779348114 0.7645467499 -0.1174846952 0 -0.8698873505 0.1135040773 1.0761859514 0 -1.6115523787 1.0918079058 -0.8629061862 0 0.3044491103 1.8813662012 0.1788385907 0 0.365049175 -0.1739795851 -0.9419106001 0 1.2661094966 -0.4663821339 -0.4914744982 0 -0.1345521441 -0.9552522424 -1.339829036 0 2.1597893782 2.1747594324 0.1587897033 0 -2.9943135212 -0.1611553868 -0.8966896222 0 0.3152416763 -0.6856493445 2.2525115508 0 -1.0527113727 -2.1301264622 -1.873451615 0 -1.9750900459 -1.8960998064 -1.6141292325 0 2.4992985442 -0.7539960539 0.2234382597 0 2.9722009214 0.1013902893 0.2683706488 0 -1.0653274407 -2.328558807 -2.8145689777 0 2.2304830254 -0.967939796 1.1410480747 0 -3.3722862733 -1.0480853845 -1.0210048623 0 -3.7423127776 -1.296852865 -0.1682296036 0 3.0931946822 1.9099806048 0.1510675439 0 3.5937914031 2.620074269 0.5608909019 0 1.1215712242 -1.1299277088 2.5631236511 0 1.2516955156 -0.8615388885 3.476698635 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 677.8971695630 22 22 22 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) -0.0213385909 0.000000 1.415038 0.000000 1.395651 2.295043 0.000000 1.395427 2.304265 2.319417 0.000000 1.507027 2.383365 2.348492 2.341836 0.000000 2.167197 2.712252 3.293456 2.624125 1.048953 0.000000 2.137696 2.742278 2.568938 3.247380 1.009122 1.708962 0.000000 3.003767 3.777477 4.054586 1.878502 3.154237 2.863064 4.160148 0.000000 2.792176 2.912192 1.866303 4.026225 3.359692 4.290521 3.000866 5.756328 0.000000 2.889477 1.851194 4.071574 3.299970 3.235525 2.912334 3.630415 3.995994 4.598447 0.000000 3.434082 3.710480 3.422626 4.705938 2.589271 3.170936 1.583698 5.743014 2.932700 4.580544 0.000000 3.400067 3.535219 3.102271 4.762382 2.982252 3.716157 2.085189 6.067319 2.136251 4.654215 0.986306 0.000000 3.359482 3.582059 4.635324 3.429940 2.499895 1.454159 3.069443 2.949077 5.637900 2.981931 4.348271 4.970031 0.000000 3.534416 3.926112 4.824055 3.208306 2.887533 1.952045 3.654410 2.229547 6.084866 3.408178 5.076119 5.657690 0.978438 0.000000 4.145672 4.597808 3.975708 5.344179 3.192967 3.781543 2.219723 6.286662 3.478058 5.502765 0.961892 1.567081 4.941183 5.631235 0.000000 3.452672 3.284208 4.797878 3.571274 2.906705 1.961302 3.427580 3.293385 5.665843 2.232306 4.606219 5.112663 0.979817 1.566901 5.325463 0.000000 3.532599 3.465473 2.775666 4.851772 3.839009 4.704625 3.254718 6.510185 0.972092 4.944202 2.697759 1.738701 6.009213 6.575432 3.190383 6.005990 0.000000 3.861102 3.433439 3.275426 5.157307 4.327800 5.087088 3.808579 6.855206 1.542714 4.764169 3.291821 2.360678 6.277405 6.872438 3.903047 6.123453 0.962305 0.000000 3.759934 4.448504 4.881823 2.789031 3.602814 3.065648 4.566255 0.970264 6.514995 4.344006 6.132673 6.579489 2.730334 1.816425 6.637283 3.163346 7.205994 7.557109 0.000000 4.525719 5.145177 5.608779 3.392849 4.526580 4.006468 5.504202 1.554462 7.298144 4.953613 7.076752 7.492595 3.563164 2.610692 7.588813 3.881886 8.030195 8.348195 0.960617 0.000000 3.651454 2.779031 4.913629 3.926881 3.710987 3.129178 4.103827 4.216595 5.463454 0.971612 5.040943 5.256022 2.741092 3.194819 5.927801 1.810587 5.748689 5.580817 4.352741 4.917654 0.000000 4.307427 3.348773 5.553911 4.392799 4.558836 3.987826 5.012924 4.588274 6.135605 1.551295 5.961855 6.115471 3.485941 3.765732 6.863002 2.534681 6.453320 6.197993 4.704494 5.109695 0.961033 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2375,-.8147,.3576;.3535,.1471,1.389;1.3993,-1.5865,.3082;-.9076,-1.5889,.5489;.092,-.1091,-.9661;-.7698,.4819,-1.0569;.9203,.3713,-1.2846;-2.6203,-1.5364,-.2209;3.0188,-.6981,.5749;-.8613,1.5166,1.6639;2.2888,1.0878,-1.6337;2.9304,.8056,-.9398;-2.0203,1.2239,-1.0679;-2.7206,.5422,-1.0211;2.7034,.9232,-2.4859;-2.0498,1.7072,-.216;3.6744,.0003,.4096;3.7682,.4737,1.2421;-3.3531,-1.1323,-.7119;-4.1642,-1.5431,-.4018;-1.5415,2.1787,1.4565;-2.0712,2.2901,2.2506; 1.1287618 0.5567692 0.5146111 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= 292 RedAO= T EigKep= 2.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549398969638 -783.549398970 1 7.811821110799e+02 -3.215280161646e+03 9.726728206242e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7713 159.54 0.0264 0.000 43 47 0.10324 45 47 -0.18104 45 49 0.12480 46 47 0.58154 46 48 -0.23213 -783.263808282 2 Singlet-A 7.8894 157.15 0.0663 0.000 45 47 0.48661 45 48 -0.37816 46 47 0.14867 46 48 -0.14960 46 49 0.15393 3 Singlet-A 7.9322 156.31 0.0628 0.000 43 47 0.30012 43 48 0.20399 44 47 0.52983 44 48 0.21745 4 Singlet-A 8.0555 153.91 0.0321 0.000 42 47 0.17250 42 48 0.16889 43 47 0.49662 44 47 -0.27740 44 48 0.10125 45 49 0.11224 46 47 -0.21610 46 48 -0.12114 5 Singlet-A 8.2468 150.34 0.0489 0.000 42 47 0.55027 42 48 0.12122 43 47 -0.14296 43 48 0.22377 44 48 -0.18683 46 47 0.10228 46 48 -0.11405 6 Singlet-A 8.3816 147.92 0.0021 0.000 43 47 0.13064 44 47 -0.16919 45 47 0.16725 46 47 0.26022 46 48 0.57779 7 Singlet-A 8.4878 146.07 0.0110 0.000 45 47 0.43310 45 48 0.45778 46 48 -0.15199 46 49 -0.16270 8 Singlet-A 8.6551 143.25 0.0031 0.000 41 47 0.15968 42 47 0.24451 42 48 0.10112 43 47 -0.22858 43 48 -0.31251 44 48 0.39641 45 49 0.16333 46 49 -0.16065 9 Singlet-A 8.7390 141.88 0.0014 0.000 43 47 -0.16665 43 48 0.39289 44 47 -0.27309 44 48 0.43218 46 49 0.14879 10 Singlet-A 8.7891 141.07 0.0005 0.000 41 47 0.13467 42 47 0.10223 43 47 0.10885 43 48 -0.23587 45 48 0.23601 46 49 0.55700 11 Singlet-A 8.8660 139.84 0.0128 0.000 41 47 0.59335 42 48 -0.21597 43 48 0.15534 44 49 0.12368 46 49 -0.10715 12 Singlet-A 8.9383 138.71 0.0051 0.000 41 47 0.21373 42 47 -0.17883 42 48 0.30236 43 48 0.19175 44 48 -0.13171 44 50 -0.10811 45 48 0.16404 45 49 0.39098 45 50 -0.10569 46 49 0.13876 13 Singlet-A 8.9579 138.41 0.0044 0.000 41 47 -0.20444 42 47 0.18447 42 48 -0.32914 43 48 0.10777 44 49 0.24760 44 50 0.11498 45 49 0.38174 45 50 -0.10942 46 48 0.10465 14 Singlet-A 9.0490 137.01 0.0024 0.000 42 48 0.38774 43 50 0.13996 44 49 0.42700 44 50 0.21221 45 49 -0.11433 46 50 0.20766 15 Singlet-A 9.0890 136.41 0.0063 0.000 43 49 0.55774 43 50 0.15518 44 50 0.24623 45 48 0.12440 46 50 -0.14959 16 Singlet-A 9.1646 135.29 0.0045 0.000 40 47 -0.40298 42 49 -0.17727 43 49 0.12982 43 50 -0.16429 44 49 -0.19249 46 50 0.42418 17 Singlet-A 9.1818 135.03 0.0020 0.000 40 47 0.55831 42 49 -0.10851 43 50 -0.10110 44 49 -0.17990 46 50 0.32133 18 Singlet-A 9.2518 134.01 0.0062 0.000 42 48 -0.14391 42 49 0.38939 42 50 0.28648 43 50 0.23874 44 50 -0.17795 46 50 0.30023 19 Singlet-A 9.3383 132.77 0.0094 0.000 39 47 0.42560 41 48 0.48788 43 49 -0.10694 20 Singlet-A 9.3906 132.03 0.0009 0.000 41 48 -0.10925 45 49 0.21358 45 50 0.64036 45 52 -0.10189 PT3007.200S Fri Sep 30 01:57:47 2022 -24.65668 -24.65646 -24.65587 -19.17249 -19.15127 -19.14910 -19.14463 -19.14445 -19.13775 -6.87782 -1.21482 -1.17312 -1.16892 -1.07381 -1.04610 -1.03912 -1.03379 -1.03130 -1.02035 -0.60354 -0.59903 -0.57019 -0.56876 -0.56486 -0.55755 -0.54704 -0.53413 -0.51440 -0.50803 -0.45238 -0.44357 -0.43358 -0.42487 -0.41837 -0.41636 -0.40934 -0.40262 -0.39719 -0.38836 -0.38199 -0.37036 -0.35275 -0.34390 -0.34180 -0.33819 -0.33144 -0.01430 0.00040 0.01845 0.02784 0.05113 0.06555 0.08064 0.09300 0.09571 0.11566 0.11968 0.12913 0.13144 0.14456 0.14695 0.15415 0.15927 0.16427 0.17183 0.17408 0.18449 0.18699 0.19512 0.19684 0.20558 0.20808 0.22447 0.23504 0.24002 0.24844 0.25418 0.25618 0.26798 0.27278 0.27390 0.27972 0.28454 0.29530 0.30590 0.31163 0.31661 0.32411 0.32793 0.34841 0.35625 0.35737 0.37722 0.37926 0.38937 0.40874 0.41309 0.42861 0.46060 0.47093 0.48984 0.49393 0.49627 0.49960 0.50630 0.54021 0.54349 0.54717 0.55497 0.56606 0.58668 0.59005 0.61946 0.63133 0.63839 0.66478 0.69412 0.77375 0.90678 0.91528 0.93717 0.94043 0.96287 0.97950 0.97972 0.98684 0.99783 0.99977 1.01881 1.02863 1.03852 1.05455 1.06399 1.07471 1.08179 1.08662 1.11387 1.19022 1.21829 1.21926 1.23776 1.25007 1.26644 1.27935 1.28919 1.29609 1.31604 1.32789 1.33610 1.35446 1.36356 1.37210 1.37456 1.38622 1.39863 1.40732 1.42544 1.42852 1.43531 1.44016 1.47001 1.48264 1.48587 1.52949 1.54574 1.56091 1.56972 1.59026 1.61030 1.62377 1.63201 1.68026 1.70524 1.72106 1.74357 1.75594 1.76431 1.81859 1.88066 1.94273 1.96345 1.99052 2.00000 2.00395 2.03262 2.05819 2.08139 2.19109 2.19802 2.23736 2.25431 2.25935 2.27689 2.29870 2.31609 2.35602 2.40385 2.42438 2.44514 2.45123 2.51549 2.53010 2.64797 2.65462 2.66461 2.68780 2.72806 2.75917 2.83239 2.86998 3.07045 3.07681 3.10264 3.10513 3.11047 3.13343 3.16285 3.18078 3.19165 3.20232 3.23405 3.26403 3.28159 3.29962 3.30017 3.30460 3.31961 3.44942 3.60305 3.65924 3.69585 3.70480 3.71015 3.76874 3.78874 3.79690 3.80519 3.81276 3.83034 3.84202 3.86384 3.87053 3.87956 3.89264 3.89413 3.90176 3.92173 3.95278 3.97076 4.07838 4.23567 4.25598 4.38263 4.63738 4.66397 4.93947 4.96669 4.97045 4.98007 5.00308 5.06262 5.33059 5.35436 5.36472 5.36793 5.37664 5.51954 5.60318 5.62133 5.63444 5.63910 5.65261 5.79389 6.29861 6.32642 6.37282 6.40332 6.43418 6.44796 6.49640 6.63256 6.68166 14.53936 49.85051 49.85999 49.86712 49.87946 49.91215 49.95397 66.82025 66.83553 66.84320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.916219 -0.395888 -0.362833 -0.382613 -0.876140 0.553708 0.535681 0.300407 0.295132 0.282841 -0.685088 0.408401 -0.729159 0.389070 0.286194 0.398340 -0.575260 0.267455 -0.613441 0.298196 -0.591677 0.280455 -0.00000 -0.8555 0.7320 1.3970 1.7943 -45.6349 -67.2513 -53.2168 6.2719 -8.0094 4.3128 9.7328 -11.8837 2.1509 6.2719 -8.0094 4.3128 -53.8123 -16.3340 9.0444 -13.1232 -4.9673 22.0585 23.4545 13.5727 12.2371 -8.0873 -1416.6078 -636.3701 -360.2905 144.8886 -30.3831 18.0528 17.1973 -90.0966 23.2120 -318.7147 -259.3349 -162.9931 25.1590 -21.6028 -12.3396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.549399 RMSD=2.139e-09 PG=C01 [X(B1F3H12O6)] 0 -0.4779348114 0.7645467499 -0.1174846952 0 -0.8698873505 0.1135040773 1.0761859514 0 -1.6115523787 1.0918079058 -0.8629061862 0 0.3044491103 1.8813662012 0.1788385907 0 0.365049175 -0.1739795851 -0.9419106001 0 1.2661094966 -0.4663821339 -0.4914744982 0 -0.1345521441 -0.9552522424 -1.339829036 0 2.1597893782 2.1747594324 0.1587897033 0 -2.9943135212 -0.1611553868 -0.8966896222 0 0.3152416763 -0.6856493445 2.2525115508 0 -1.0527113727 -2.1301264622 -1.873451615 0 -1.9750900459 -1.8960998064 -1.6141292325 0 2.4992985442 -0.7539960539 0.2234382597 0 2.9722009214 0.1013902893 0.2683706488 0 -1.0653274407 -2.328558807 -2.8145689777 0 2.2304830254 -0.967939796 1.1410480747 0 -3.3722862733 -1.0480853845 -1.0210048623 0 -3.7423127776 -1.296852865 -0.1682296036 0 3.0931946822 1.9099806048 0.1510675439 0 3.5937914031 2.620074269 0.5608909019 0 1.1215712242 -1.1299277088 2.5631236511 0 1.2516955156 -0.8615388885 3.476698635 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4779,.7645,-.1175;-.8699,.1135,1.0762;-1.6116,1.0918,-.8629;.3044,1.8814,.1788;.365,-.174,-.9419;1.2661,-.4664,-.4915;-.1346,-.9553,-1.3398;2.1598,2.1748,.1588;-2.9943,-.1612,-.8967;.3152,-.6856,2.2525;-1.0527,-2.1301,-1.8735;-1.9751,-1.8961,-1.6141;2.4993,-.754,.2234;2.9722,.1014,.2684;-1.0653,-2.3286,-2.8146;2.2305,-.9679,1.141;-3.3723,-1.0481,-1.021;-3.7423,-1.2969,-.1682;3.0932,1.91,.1511;3.5938,2.6201,.5609;1.1216,-1.1299,2.5631;1.2517,-.8615,3.4767; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 558 A 498 A 498 712 558 46 46 677.8971695630 22 22 22 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) -0.0213385909 0.000000 1.415038 0.000000 1.395651 2.295043 0.000000 1.395427 2.304265 2.319417 0.000000 1.507027 2.383365 2.348492 2.341836 0.000000 2.167197 2.712252 3.293456 2.624125 1.048953 0.000000 2.137696 2.742278 2.568938 3.247380 1.009122 1.708962 0.000000 3.003767 3.777477 4.054586 1.878502 3.154237 2.863064 4.160148 0.000000 2.792176 2.912192 1.866303 4.026225 3.359692 4.290521 3.000866 5.756328 0.000000 2.889477 1.851194 4.071574 3.299970 3.235525 2.912334 3.630415 3.995994 4.598447 0.000000 3.434082 3.710480 3.422626 4.705938 2.589271 3.170936 1.583698 5.743014 2.932700 4.580544 0.000000 3.400067 3.535219 3.102271 4.762382 2.982252 3.716157 2.085189 6.067319 2.136251 4.654215 0.986306 0.000000 3.359482 3.582059 4.635324 3.429940 2.499895 1.454159 3.069443 2.949077 5.637900 2.981931 4.348271 4.970031 0.000000 3.534416 3.926112 4.824055 3.208306 2.887533 1.952045 3.654410 2.229547 6.084866 3.408178 5.076119 5.657690 0.978438 0.000000 4.145672 4.597808 3.975708 5.344179 3.192967 3.781543 2.219723 6.286662 3.478058 5.502765 0.961892 1.567081 4.941183 5.631235 0.000000 3.452672 3.284208 4.797878 3.571274 2.906705 1.961302 3.427580 3.293385 5.665843 2.232306 4.606219 5.112663 0.979817 1.566901 5.325463 0.000000 3.532599 3.465473 2.775666 4.851772 3.839009 4.704625 3.254718 6.510185 0.972092 4.944202 2.697759 1.738701 6.009213 6.575432 3.190383 6.005990 0.000000 3.861102 3.433439 3.275426 5.157307 4.327800 5.087088 3.808579 6.855206 1.542714 4.764169 3.291821 2.360678 6.277405 6.872438 3.903047 6.123453 0.962305 0.000000 3.759934 4.448504 4.881823 2.789031 3.602814 3.065648 4.566255 0.970264 6.514995 4.344006 6.132673 6.579489 2.730334 1.816425 6.637283 3.163346 7.205994 7.557109 0.000000 4.525719 5.145177 5.608779 3.392849 4.526580 4.006468 5.504202 1.554462 7.298144 4.953613 7.076752 7.492595 3.563164 2.610692 7.588813 3.881886 8.030195 8.348195 0.960617 0.000000 3.651454 2.779031 4.913629 3.926881 3.710987 3.129178 4.103827 4.216595 5.463454 0.971612 5.040943 5.256022 2.741092 3.194819 5.927801 1.810587 5.748689 5.580817 4.352741 4.917654 0.000000 4.307427 3.348773 5.553911 4.392799 4.558836 3.987826 5.012924 4.588274 6.135605 1.551295 5.961855 6.115471 3.485941 3.765732 6.863002 2.534681 6.453320 6.197993 4.704494 5.109695 0.961033 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2375,-.8147,.3576;.3535,.1471,1.389;1.3993,-1.5865,.3082;-.9076,-1.5889,.5489;.092,-.1091,-.9661;-.7698,.4819,-1.0569;.9203,.3713,-1.2846;-2.6203,-1.5364,-.2209;3.0188,-.6981,.5749;-.8613,1.5166,1.6639;2.2888,1.0878,-1.6337;2.9304,.8056,-.9398;-2.0203,1.2239,-1.0679;-2.7206,.5422,-1.0211;2.7034,.9232,-2.4859;-2.0498,1.7072,-.216;3.6744,.0003,.4096;3.7682,.4737,1.2421;-3.3531,-1.1323,-.7119;-4.1642,-1.5431,-.4018;-1.5415,2.1787,1.4565;-2.0712,2.2901,2.2506; 1.1287618 0.5567692 0.5146111 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= 498 RedAO= T EigKep= 4.20D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554282582558 -783.591757705019 -0.037475122461 -783.591954340201 -0.000196635182 -783.592227874057 -0.000273533856 -783.592246007403 -0.000018133347 -783.592247179923 -0.000001172519 -783.592247255271 -0.000000075349 -783.592247267031 -0.000000011760 -783.592247267150 -0.000000000119 -783.592247267236 -0.000000000086 -783.592247267 10 7.810562851413e+02 -3.215465453940e+03 9.729410905598e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1399.900S Fri Sep 30 02:00:48 2022 -24.65396 -24.65341 -24.65231 -19.16925 -19.15047 -19.14792 -19.14306 -19.14285 -19.13732 -6.86610 -1.20970 -1.16878 -1.16439 -1.07033 -1.04379 -1.03642 -1.03081 -1.02889 -1.01803 -0.59910 -0.59516 -0.56758 -0.56614 -0.56138 -0.55505 -0.54478 -0.53007 -0.51026 -0.50417 -0.45119 -0.44220 -0.43158 -0.42278 -0.41685 -0.41504 -0.40802 -0.40147 -0.39594 -0.38746 -0.38015 -0.36904 -0.35234 -0.34328 -0.34132 -0.33736 -0.33120 -0.01393 0.00082 0.01777 0.02694 0.05049 0.06384 0.07961 0.09151 0.09525 0.11323 0.11708 0.12809 0.12977 0.14326 0.14482 0.15281 0.15417 0.16332 0.17144 0.17202 0.18180 0.18341 0.19259 0.19553 0.20047 0.20197 0.21991 0.22760 0.23259 0.23411 0.24709 0.25149 0.26001 0.26325 0.26789 0.27066 0.27663 0.29013 0.29868 0.30246 0.30850 0.31153 0.31836 0.33776 0.34001 0.34273 0.36827 0.37332 0.37836 0.38900 0.39602 0.40573 0.41130 0.42591 0.44596 0.45514 0.46695 0.47410 0.47924 0.49625 0.50102 0.51284 0.52059 0.52121 0.52768 0.54371 0.55145 0.55529 0.57576 0.59409 0.60243 0.62506 0.63194 0.65004 0.65333 0.66508 0.67005 0.68972 0.69760 0.70176 0.70938 0.71980 0.74198 0.75911 0.77280 0.77912 0.78255 0.80446 0.81264 0.82390 0.82527 0.82982 0.85119 0.85191 0.86139 0.88495 0.88969 0.90988 0.91756 0.92249 0.93912 0.94274 0.95813 0.96656 0.97669 0.99182 0.99732 1.00891 1.02337 1.03614 1.04448 1.05240 1.06029 1.06775 1.07049 1.08731 1.10001 1.11356 1.12223 1.12640 1.13721 1.14799 1.15503 1.15742 1.16258 1.17619 1.18347 1.20327 1.21286 1.21370 1.21678 1.23565 1.24278 1.25731 1.26582 1.27772 1.28965 1.29987 1.31619 1.32594 1.32965 1.34140 1.34563 1.36476 1.37443 1.38457 1.39472 1.40485 1.42185 1.42441 1.43267 1.43996 1.44930 1.46551 1.47154 1.50127 1.51517 1.52868 1.54322 1.54411 1.55722 1.56251 1.56953 1.58293 1.59024 1.60035 1.60979 1.62039 1.64300 1.67751 1.68928 1.71058 1.72532 1.74813 1.76005 1.77192 1.78086 1.79362 1.82615 1.83141 1.83482 1.87077 1.90780 1.98272 1.99092 2.04162 2.07359 2.10641 2.11639 2.14601 2.17331 2.19067 2.20914 2.24331 2.26332 2.28945 2.31223 2.36155 2.41226 2.52730 2.55483 2.60738 2.65914 2.67716 2.69982 2.72444 2.73271 2.75468 2.76806 2.78254 2.78721 2.79904 2.83891 2.85159 2.89371 2.91781 2.98381 3.06452 3.11037 3.13197 3.14495 3.15714 3.17365 3.19684 3.24398 3.25855 3.27901 3.29002 3.30722 3.32111 3.33792 3.35656 3.37212 3.38853 3.39513 3.41033 3.41405 3.43194 3.43492 3.44949 3.45865 3.46770 3.48383 3.49612 3.50195 3.50685 3.52947 3.61344 3.64147 3.67831 3.70566 3.73120 3.75415 3.76340 3.82512 3.84025 3.97049 3.99250 4.00310 4.00728 4.01790 4.06431 4.09348 4.14794 4.15163 4.16721 4.23602 4.24594 4.28097 4.28866 4.29927 4.31959 4.33980 4.36418 4.39786 4.60329 4.60895 4.62112 4.62436 4.64799 4.65395 4.68273 4.70126 4.71377 4.71790 4.73037 4.75045 4.75688 4.76714 4.78353 4.79038 4.81410 4.82607 4.84087 4.87624 4.92003 4.92597 4.93697 4.95923 4.99656 5.02705 5.03574 5.05180 5.06656 5.06933 5.08921 5.09449 5.10827 5.11804 5.13786 5.14337 5.14858 5.15600 5.18333 5.19450 5.21963 5.23445 5.24852 5.26813 5.27757 5.27820 5.30436 5.31965 5.32350 5.36207 5.37490 5.38524 5.40654 5.42584 5.44312 5.45856 5.46064 5.46512 5.49568 5.50811 5.52555 5.53546 5.57051 5.57858 5.59192 5.61315 5.65079 5.65510 5.68570 5.70220 5.73885 5.75217 5.75816 5.77183 5.78124 5.79346 5.81447 5.85274 5.93504 6.08919 6.39862 6.47420 6.51190 6.51818 6.55602 6.59784 6.64093 6.64768 6.64909 6.67272 6.68104 6.72693 6.73606 6.74782 6.77119 6.77618 6.86504 6.88987 6.91167 6.94228 6.95004 6.96297 6.98230 6.99637 7.00727 7.02208 7.02994 7.04459 7.04794 7.08228 7.12522 7.14123 7.19333 7.22529 7.33933 7.37054 7.41768 7.45663 7.47136 7.65203 8.03443 8.05160 14.32503 14.33463 14.35472 14.37074 14.38016 14.39407 14.39798 14.40472 14.41348 14.42284 14.43209 14.43602 14.44669 14.45462 14.45893 14.46550 14.48013 14.58570 14.65170 14.65656 14.65790 14.66540 14.69919 14.79557 14.92694 15.03322 15.04392 15.06393 15.06967 15.08110 16.02541 19.33308 19.35698 19.37296 19.37623 19.38190 19.39013 19.40751 19.42912 19.45527 19.49655 19.53184 19.57547 19.58731 19.63196 19.64550 49.98411 49.98867 49.99035 50.00542 50.04491 50.10843 66.98643 67.06521 67.08095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.217566 -0.475931 -0.403857 -0.442269 -1.092777 0.654185 0.591101 0.354810 0.324005 0.343053 -0.689977 0.442522 -0.749986 0.368844 0.239893 0.383579 -0.578689 0.233126 -0.604573 0.244678 -0.597447 0.238143 -0.00000 -0.7656 0.8576 1.1464 1.6235 -45.4085 -66.3122 -53.0417 5.9134 -7.5235 4.0384 9.5123 -11.3914 1.8791 5.9134 -7.5235 4.0384 -50.2939 -14.5878 7.9323 -12.8056 -4.2405 20.0796 22.2650 13.2973 11.7171 -7.8666 -1402.9036 -628.4572 -361.0926 140.5897 -27.4812 14.6266 16.1296 -86.6917 21.3640 -318.9695 -259.5005 -162.0670 25.7248 -21.3628 -11.7982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5922473 RMSD=2.554e-09 Dipole=0.1226523,-0.0979802,0.6191443 Quadrupole=-0.7596373,-4.2598911,5.0195284,8.2743814,2.7455045,4.8493361 PG=C01 [X(B1F3H12O6)] 0 -0.4779348114 0.7645467499 -0.1174846952 0 -0.8698873505 0.1135040773 1.0761859514 0 -1.6115523787 1.0918079058 -0.8629061862 0 0.3044491103 1.8813662012 0.1788385907 0 0.365049175 -0.1739795851 -0.9419106001 0 1.2661094966 -0.4663821339 -0.4914744982 0 -0.1345521441 -0.9552522424 -1.339829036 0 2.1597893782 2.1747594324 0.1587897033 0 -2.9943135212 -0.1611553868 -0.8966896222 0 0.3152416763 -0.6856493445 2.2525115508 0 -1.0527113727 -2.1301264622 -1.873451615 0 -1.9750900459 -1.8960998064 -1.6141292325 0 2.4992985442 -0.7539960539 0.2234382597 0 2.9722009214 0.1013902893 0.2683706488 0 -1.0653274407 -2.328558807 -2.8145689777 0 2.2304830254 -0.967939796 1.1410480747 0 -3.3722862733 -1.0480853845 -1.0210048623 0 -3.7423127776 -1.296852865 -0.1682296036 0 3.0931946822 1.9099806048 0.1510675439 0 3.5937914031 2.620074269 0.5608909019 0 1.1215712242 -1.1299277088 2.5631236511 0 1.2516955156 -0.8615388885 3.476698635