Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF87 water EM64L-G16RevC.01 12-Oct-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 scrf=(smd,Solvent=Water) 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:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0717,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0905,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237511/Gau-25234.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237511/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF87 water 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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.3875 1.3931 1.3939 1.5049 1.0341 1.0413 1.4879 1.4631 1.7158 0.9886 0.9632 0.9633 0.9953 0.964 1.6613 0.9636 0.9636 0.982 1.7757 0.964 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 110.4292 110.685 107.5285 109.9626 110.4415 107.7302 114.9068 115.3641 108.0024 105.7182 107.2299 105.4005 102.9912 101.8521 103.7293 102.6476 104.0859 97.6407 103.1496 107.6042 105.035 99.6134 103.6395 100.7135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 14 10 1 1 1 14 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2502 173.0083 174.6692 171.8755 179.3066 179.4697 180.0201 175.8386 175.1281 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 22 45.7058 172.3771 -74.8494 51.8219 165.0389 -68.2898 54.88 -57.3278 -174.9992 72.793 19.5009 -91.1721 -110.1638 139.1633 -61.3787 44.3196 51.3808 157.0791 48.1937 159.4913 -58.2533 53.0442 23.1201 128.2599 -80.374 24.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 661.1547579735 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= 2.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 62 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00160 0.00200 0.00347 0.00591 0.00626 0.01010 0.01286 0.01437 0.02009 0.02200 0.02320 0.02883 0.02907 0.03297 0.03357 0.03703 0.04038 0.04378 0.04882 0.05584 0.05859 0.06469 0.07280 0.07457 0.08046 0.08943 0.09561 0.10141 0.10846 0.11827 0.12078 0.12246 0.12526 0.13624 0.14159 0.15711 0.15885 0.20410 0.20636 0.25742 0.26267 0.31989 0.38389 0.41112 0.43982 0.46264 0.47566 0.48434 0.49527 0.52586 0.54555 0.54714 0.54772 0.54830 0.55016 0.55168 0.58983 0.76348 1.19178 -4.42458048e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.63350 2.67330 2.66172 2.82064 1.93534 1.95416 2.90895 2.83024 3.34029 1.86455 1.82425 1.83602 1.87483 1.82559 3.23242 1.83595 1.82482 1.86039 3.35501 1.82574 1.82487 1.91917 1.94265 1.89041 1.90223 1.93092 1.87827 1.99897 2.01859 1.91288 1.88105 1.91940 1.84879 1.68602 1.95658 1.83228 1.93622 1.83887 1.78256 1.77416 1.91890 1.84647 1.80360 1.82966 1.91804 3.09065 3.14064 2.92545 3.06742 3.03556 3.12765 3.09111 3.26673 3.04093 3.11414 1.03084 -3.00218 -1.07379 1.17637 3.13294 -0.90008 1.52174 -0.49176 -2.45308 1.81660 0.47112 -1.47433 -1.80981 2.52792 -2.33223 -0.37841 -0.28090 1.67292 -0.05326 1.91825 -1.93095 0.04056 1.77861 -2.57731 -0.23272 1.69454 -0.00001 0.00001 -0.00003 0.00001 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 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00006 0.00009 0.00002 -0.00002 0.00005 0.00013 -0.00010 -0.00029 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 -0.00009 -0.00005 -0.00003 -0.00006 -0.00000 0.00041 0.00063 0.00005 0.00009 0.00002 0.00003 -0.00028 0.00004 0.00001 0.00006 0.00002 -0.00016 -0.00005 -0.00006 0.00018 -0.00008 0.00017 0.00008 -0.00013 0.00022 0.00004 -0.00014 -0.00048 -0.00065 -0.00055 -0.00072 -0.00052 -0.00069 0.00039 0.00043 0.00030 0.00035 -0.00003 0.00010 0.00014 0.00027 -0.00021 -0.00015 -0.00032 -0.00026 0.00009 0.00007 -0.00033 -0.00035 0.00032 0.00032 0.00014 0.00014 0.00000 0.00006 -0.00005 -0.00003 0.00004 0.00001 -0.00018 -0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00003 -0.00002 -0.00003 -0.00000 0.00006 -0.00007 0.00012 0.00002 -0.00006 -0.00005 0.00002 -0.00010 -0.00029 -0.00001 -0.00010 -0.00001 -0.00011 0.00012 0.00013 0.00002 -0.00015 -0.00001 -0.00024 -0.00007 0.00006 -0.00005 0.00008 -0.00000 -0.00001 0.00006 -0.00008 -0.00013 0.00004 -0.00016 -0.00009 -0.00010 -0.00003 -0.00010 -0.00003 -0.00008 -0.00005 -0.00010 -0.00006 0.00017 0.00005 0.00008 -0.00004 0.00003 -0.00006 -0.00002 -0.00010 -0.00007 0.00012 0.00006 0.00025 0.00006 -0.00011 0.00022 0.00005 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00005 -0.00005 -0.00015 -0.00037 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00007 0.00003 -0.00004 -0.00009 -0.00011 0.00002 0.00031 0.00034 0.00004 -0.00000 0.00001 -0.00008 -0.00016 0.00018 0.00003 -0.00009 0.00000 -0.00040 -0.00012 -0.00001 0.00013 -0.00000 0.00016 0.00007 -0.00006 0.00013 -0.00009 -0.00011 -0.00064 -0.00074 -0.00065 -0.00075 -0.00062 -0.00072 0.00030 0.00039 0.00020 0.00029 0.00014 0.00015 0.00022 0.00022 -0.00019 -0.00021 -0.00034 -0.00036 0.00002 0.00019 -0.00027 -0.00010 0.00038 0.00021 0.00036 0.00020 2.63348 2.67330 2.66176 2.82063 1.93536 1.95421 2.90890 2.83009 3.33992 1.86458 1.82425 1.83602 1.87483 1.82559 3.23243 1.83594 1.82481 1.86040 3.35494 1.82573 1.82486 1.91918 1.94265 1.89041 1.90220 1.93091 1.87830 1.99890 2.01862 1.91284 1.88096 1.91929 1.84881 1.68632 1.95692 1.83232 1.93622 1.83887 1.78248 1.77400 1.91907 1.84650 1.80351 1.82966 1.91764 3.09053 3.14063 2.92558 3.06741 3.03572 3.12773 3.09105 3.26686 3.04084 3.11403 1.03020 -3.00292 -1.07444 1.17562 3.13231 -0.90081 1.52205 -0.49138 -2.45288 1.81689 0.47126 -1.47418 -1.80959 2.52815 -2.33242 -0.37862 -0.28124 1.67256 -0.05324 1.91845 -1.93122 0.04046 1.77899 -2.57710 -0.23236 1.69473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001223 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097413e-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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.3936 1.4146 1.4085 1.4926 1.0241 1.0341 1.5393 1.4977 1.7676 0.9867 0.9654 0.9716 0.9921 0.9661 1.7105 0.9715 0.9657 0.9845 1.7754 0.9661 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 109.9602 111.3056 108.3124 108.9899 110.6334 107.6172 114.5325 115.6565 109.6001 107.776 109.9735 105.9279 96.6017 112.1037 104.9819 110.9374 105.3594 102.133 101.6518 109.9447 105.7951 103.3388 104.8318 109.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 13 11 17 5 5 13 11 6 7 8 12 18 6 7 8 12 19 11 19 17 21 19 11 19 17 14 10 1 1 1 14 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9455 167.6159 175.7501 173.9247 179.2013 177.1078 187.1698 174.2326 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 9 9 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 59.0629 -172.0121 -61.5238 67.4012 179.504 -51.571 87.1895 -28.1759 -140.5512 104.0835 26.9933 -84.4727 -103.6946 144.8393 -133.627 -21.6813 -16.0943 95.8514 -3.0516 109.9077 -110.6354 2.3239 101.9071 -147.6691 -13.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206792883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0716,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0904,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; 0.000000 1.387521 0.000000 1.393058 2.283677 0.000000 1.393854 2.287868 2.282383 0.000000 1.504905 2.334038 2.381114 2.342044 0.000000 2.155187 2.541380 2.798859 3.262052 1.034084 0.000000 2.165980 3.273381 2.648051 2.714113 1.041260 1.679020 0.000000 3.403839 3.228468 3.521752 4.759933 2.902147 1.964853 3.450205 0.000000 3.948633 5.251993 4.075132 3.151416 4.009823 4.965338 3.405533 6.662139 0.000000 3.389039 4.107669 4.481174 2.449066 3.239870 4.161068 3.304587 6.054489 3.132057 0.000000 3.435633 4.670292 3.551823 3.706505 2.504296 2.986284 1.463066 4.518366 3.007456 3.901356 0.000000 3.608614 4.925721 3.779870 3.497026 2.937318 3.650262 1.979925 5.320563 2.094914 3.430807 0.995278 0.000000 3.810424 3.425723 3.465801 5.182811 3.947838 3.274846 4.515847 1.715818 7.283213 6.992559 5.549398 6.261158 0.000000 3.550774 3.464076 2.884426 4.881352 3.811391 3.306154 4.225374 2.148469 6.727406 6.829191 5.118122 5.788510 0.963603 0.000000 3.632543 4.888766 3.367279 4.037880 2.938844 3.305663 1.976196 4.517687 3.258235 4.658092 0.963983 1.558661 5.328338 4.766853 0.000000 3.481134 2.807112 3.298118 4.786083 3.886098 3.345116 4.613638 2.133493 7.215125 6.683211 5.799829 6.408588 0.963631 1.515873 5.668268 0.000000 4.288789 5.587259 4.558981 3.606380 4.007003 4.912088 3.279979 6.697842 0.963245 3.036911 2.652399 1.661341 7.522338 7.025239 3.091944 7.518814 0.000000 4.100857 5.278238 4.664993 3.297314 3.764126 4.704592 3.203648 6.601055 1.533785 2.156932 2.913577 2.039147 7.527289 7.137976 3.566322 7.442548 0.981962 0.000000 3.427896 3.409450 3.808870 4.665990 2.521742 1.487928 3.007368 0.988643 6.376689 5.569420 4.052635 4.877176 2.699793 3.042817 4.223573 3.023886 6.282443 6.115022 0.000000 3.823764 3.516796 4.429502 4.985706 2.967418 2.002725 3.613307 1.549590 6.944475 5.705872 4.756340 5.519618 3.109295 3.657675 5.047064 3.249489 6.827166 6.536066 0.964023 0.000000 4.101404 4.918321 5.112792 3.264481 3.677623 4.552621 3.520226 6.505325 3.118778 0.963308 3.807105 3.258825 7.579238 7.400924 4.645191 7.360567 2.749069 1.775690 5.917598 6.078475 0.000000 4.020293 4.799136 5.072370 3.497168 3.263449 4.005513 3.087378 5.952436 3.548203 1.514831 3.409931 3.074673 7.183108 7.070436 4.328381 7.039474 3.041629 2.172153 5.268358 5.400145 0.963787 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:.4087,-.9602,-.1895;1.3761,-1.6747,.5025;.8336,-.7007,-1.4905;-.7969,-1.6594,-.2131;.1773,.3272,.5546;1.0371,.8198,.8505;-.4387,1.0156,.0741;2.9643,1.1332,.6307;-3.2005,-.1277,-1.5577;-2.6058,-1.1281,1.3501;-1.2996,1.9933,-.5919;-2.1488,1.5136,-.7906;3.9883,.314,-.4758;3.5033,.3756,-1.3061;-.9054,2.1825,-1.451;3.8716,-.605,-.2104;-3.5117,.5844,-.9885;-3.5281,.1841,-.0921;2.2881,1.5279,1.2344;2.5345,1.2271,2.1166;-3.2759,-.4633,1.5421;-2.7747,.2551,1.944; 1.2340386 0.4844164 0.4450369 -24.64415 -24.64387 -24.64248 -19.15271 -19.14194 -19.13887 -19.13751 -19.13554 -19.12860 -6.85938 -1.20520 -1.15989 -1.15779 -1.05722 -1.03710 -1.03308 -1.02562 -1.01756 -1.00867 -0.58621 -0.57432 -0.54493 -0.54482 -0.54186 -0.54036 -0.53298 -0.53055 -0.50714 -0.49779 -0.44249 -0.42937 -0.42356 -0.41791 -0.41529 -0.40833 -0.40703 -0.39883 -0.39122 -0.38441 -0.37022 -0.36203 -0.34055 -0.33567 -0.33442 -0.33202 -0.32504 -0.00832 0.01006 0.02602 0.02953 0.06485 0.07245 0.08014 0.09896 0.11070 0.11971 0.12357 0.13120 0.14114 0.14438 0.15226 0.15549 0.15946 0.16874 0.17248 0.17430 0.17872 0.18365 0.20083 0.20575 0.21452 0.22037 0.22899 0.24013 0.24431 0.24742 0.25466 0.25907 0.26896 0.27303 0.28034 0.28553 0.28750 0.29374 0.30466 0.31161 0.31525 0.31886 0.33114 0.34110 0.34938 0.35914 0.36451 0.38749 0.39444 0.40754 0.42915 0.43972 0.45214 0.46499 0.49833 0.51097 0.51623 0.52290 0.52850 0.53972 0.54724 0.55753 0.55825 0.57224 0.59479 0.60812 0.63202 0.63704 0.66017 0.69878 0.70516 0.75274 0.91539 0.93034 0.93987 0.94724 0.95244 0.96103 0.97194 0.97930 0.99174 1.00801 1.00997 1.02225 1.03156 1.05801 1.06540 1.08448 1.09795 1.10576 1.11866 1.16668 1.20594 1.21155 1.25819 1.27290 1.29152 1.30523 1.31013 1.31840 1.33710 1.34273 1.35944 1.36812 1.38237 1.38821 1.39898 1.40685 1.41383 1.41520 1.43222 1.44244 1.45165 1.46906 1.49793 1.50177 1.51400 1.53088 1.56554 1.57861 1.59215 1.60415 1.62897 1.63749 1.65207 1.66473 1.67711 1.70047 1.72695 1.77120 1.78705 1.80178 1.88231 1.96316 1.97559 1.99034 2.00159 2.01851 2.03251 2.05545 2.06594 2.08134 2.11702 2.13401 2.27537 2.31257 2.32373 2.34296 2.36020 2.38903 2.42177 2.46355 2.59569 2.61109 2.63384 2.65270 2.65850 2.68368 2.69154 2.75401 2.78695 2.81375 2.85638 2.91189 3.07222 3.08107 3.09970 3.11901 3.13602 3.13847 3.14282 3.15667 3.16890 3.20653 3.23352 3.27447 3.30291 3.30922 3.31920 3.32121 3.33317 3.46606 3.56889 3.66007 3.69921 3.69961 3.71626 3.77723 3.80245 3.80426 3.80458 3.82436 3.83337 3.84300 3.86813 3.87443 3.88831 3.90322 3.91128 3.92424 3.95132 3.97137 3.98140 4.10106 4.26269 4.27944 4.39547 4.64703 4.65815 4.98329 4.99404 4.99694 5.01187 5.02804 5.11812 5.35445 5.36831 5.38421 5.39377 5.42069 5.58728 5.58842 5.59874 5.65220 5.66050 5.67039 5.82663 6.29704 6.32413 6.36048 6.37838 6.42413 6.44031 6.44450 6.58175 6.61418 14.56630 49.87122 49.88819 49.90002 49.90743 49.93796 49.96717 66.83670 66.83854 66.84948 1-A. 2.6566 2.3160 0.5510 3.5672 -72.7802 -71.9126 -51.8907 0.6236 4.1515 -1.1048 -7.2524 -6.3847 13.6371 0.6236 4.1515 -1.1048 71.0540 -10.9237 6.4362 -1.6323 -31.8410 2.1477 16.0793 16.2821 -10.7763 -8.4336 -2595.7241 -630.7495 -329.0199 -49.9458 65.8311 2.2847 -27.8901 50.4849 8.2734 -462.9443 -364.6584 -140.8233 59.3916 -14.8645 7.3692 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4542;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; 0.000000 1.393590 0.000000 1.414647 2.299845 0.000000 1.408520 2.313531 2.298242 0.000000 1.492619 2.340327 2.391085 2.341887 0.000000 2.132179 2.626863 2.698761 3.265987 1.024138 0.000000 2.152642 3.273794 2.760652 2.591635 1.034096 1.681887 0.000000 3.398255 3.511264 3.246709 4.765723 2.908953 1.989126 3.445704 0.000000 5.395777 6.481095 6.089736 4.594282 4.837803 5.655594 4.066843 7.496148 0.000000 2.893107 3.485021 4.055875 1.861109 3.054921 4.038269 3.100221 5.894258 3.555483 0.000000 3.475679 4.714811 3.809587 3.534192 2.531051 3.026514 1.497700 4.545104 3.204934 3.714625 0.000000 3.851623 5.041958 4.405660 3.588392 2.980415 3.640055 2.033392 5.352887 2.244535 3.290894 0.992119 0.000000 3.653874 3.790380 2.851547 4.962885 3.806814 3.207469 4.286517 1.767606 8.244567 6.494515 5.300860 6.161820 0.000000 2.853402 3.136049 1.906799 4.090445 3.263365 2.903461 3.740946 2.112626 7.579362 5.716080 4.793523 5.598835 0.971542 0.000000 3.624951 4.973957 3.649797 3.581063 3.016996 3.537588 2.040793 4.842987 3.411006 4.036858 0.966059 1.563208 5.287716 4.713846 0.000000 4.064292 3.886035 3.331245 5.379355 4.399736 3.808164 5.016989 2.311163 8.987222 6.940067 6.141866 6.958905 0.965654 1.536699 6.152625 0.000000 4.830930 5.844484 5.649080 4.187403 4.110037 4.885875 3.390150 6.771218 0.965353 3.097734 2.698399 1.710522 7.658683 7.042123 3.154595 8.383141 0.000000 4.356150 5.248651 5.322086 3.567711 3.828972 4.703432 3.310310 6.658328 1.550662 2.211768 3.037580 2.145449 7.504830 6.831425 3.491874 8.148157 0.984476 0.000000 3.436985 3.588075 3.633958 4.717309 2.562633 1.539349 3.066928 0.986676 7.002289 5.554119 4.150928 4.882609 2.734584 2.931926 4.629379 3.268130 6.210249 6.126956 0.000000 3.828818 3.639258 4.208785 5.110649 3.041498 2.077894 3.710245 1.557533 7.540069 5.823436 4.892574 5.524282 3.225323 3.483668 5.447946 3.514041 6.694155 6.527649 0.966139 0.000000 3.813220 4.346826 4.993730 2.826694 3.754359 4.699275 3.690052 6.629279 3.188547 0.971581 4.074958 3.445902 7.360218 6.615966 4.479440 7.826095 2.756121 1.775396 6.186566 6.416170 0.000000 4.010430 4.294451 5.325049 3.275101 3.809985 4.643842 3.909800 6.565016 3.806913 1.535202 4.469013 3.890326 7.457857 6.787309 5.021418 7.868478 3.212062 2.291603 6.038567 6.131953 0.965677 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:.5093,-.955,-.1869;1.134,-1.8047,.7241;1.3619,-.7196,-1.2908;-.7015,-1.5043,-.6518;.1864,.3245,.5106;.9978,.8127,.9007;-.3956,.9914,-.0241;2.9454,1.2025,.7923;-4.3813,1.2428,-.792;-2.3039,-1.4313,.292;-1.2638,1.9839,-.7343;-2.209,1.7502,-.5439;3.8288,.5208,-.5786;3.0934,-.0043,-.9355;-1.1555,1.8928,-1.6899;4.487,-.1285,-.3001;-3.7738,1.2749,-.0425;-3.6314,.3363,.2181;2.2569,1.5318,1.4176;2.502,1.1845,2.2852;-3.1853,-1.3176,.6847;-3.0386,-1.3619,1.6381; 1.1940726 0.4927425 0.4194763 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= 2.44D-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 1.04516765e+00 9.11175961e-01 2.16768785e-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 -0.004424222 0.004824790 -0.003957597 0.009146528 0.004096469 0.000876269 0.000124204 -0.007941176 -0.003959152 -0.006108867 0.000176440 0.006622352 -0.000853012 0.000902517 -0.001494132 -0.001216925 -0.001340051 0.003462782 0.003494034 0.000644720 0.002027576 0.000490551 -0.000178590 -0.000271595 0.000792613 -0.002921769 0.001524477 0.004375091 -0.002081834 0.001648484 -0.002273129 0.000672994 -0.001111395 -0.000071153 0.000065772 -0.000566477 0.000630915 0.000698356 -0.002301282 -0.001808165 -0.003212133 -0.000216141 0.000156748 -0.001997380 -0.001720925 0.001912098 0.000949068 0.003010007 -0.002479723 -0.000388402 -0.000249205 0.000208571 0.001694654 0.001110886 -0.000051422 0.000191468 -0.002389682 0.000719666 0.002692439 -0.000163890 -0.002558634 0.000332243 0.000741661 -0.000205765 0.002119404 -0.002623022 0.009146528 0.002707331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588378322623 -783.588379811943 -0.000001489321 -783.588379797059 0.000000014885 -783.588379837409 -0.000000040351 -783.588379837599 -0.000000000189 -783.588379837625 -0.000000000027 -783.588379838 6 7.810574998477e+02 -3.173944414476e+03 9.518373268402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT49656.600S Wed Oct 12 21:02:06 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 0.943972 -0.408531 -0.418538 -0.424606 -0.951723 0.591665 0.584707 0.448643 0.308785 0.299001 -0.784605 0.470818 -0.579878 0.302466 0.329184 0.302812 -0.705913 0.401155 -0.768266 0.330860 -0.565615 0.293608 -0.00000 -24.65834 -24.65464 -24.65058 -19.16624 -19.13789 -19.13668 -19.13489 -19.13299 -19.12667 -6.87389 -1.21227 -1.16985 -1.16567 -1.06678 -1.03104 -1.02725 -1.02102 -1.01555 -1.00677 -0.59786 -0.58605 -0.55280 -0.54766 -0.54487 -0.53852 -0.53284 -0.52746 -0.51354 -0.50230 -0.44366 -0.43336 -0.42963 -0.42259 -0.41677 -0.41013 -0.40647 -0.39691 -0.39486 -0.38638 -0.37932 -0.36974 -0.34392 -0.33596 -0.33061 -0.32976 -0.32529 -0.00562 0.01373 0.02696 0.03101 0.06329 0.07211 0.08396 0.10255 0.11346 0.12049 0.12314 0.13475 0.13875 0.14544 0.14842 0.15689 0.16375 0.16703 0.17354 0.17640 0.18578 0.19298 0.19922 0.20072 0.21544 0.21622 0.23011 0.23837 0.24290 0.24384 0.25663 0.25718 0.26497 0.26887 0.27416 0.27582 0.28304 0.29072 0.29688 0.30327 0.30921 0.32651 0.33034 0.33198 0.34480 0.34849 0.36413 0.37054 0.38406 0.41376 0.42688 0.42997 0.46029 0.47691 0.49257 0.49548 0.50991 0.52058 0.52707 0.53413 0.53719 0.56364 0.57328 0.57739 0.59256 0.60911 0.63221 0.64265 0.66093 0.68503 0.69470 0.75786 0.91125 0.93642 0.94649 0.95642 0.96225 0.97061 0.98279 0.98873 0.99860 1.01139 1.02408 1.03472 1.04631 1.07036 1.07969 1.08709 1.10297 1.10955 1.12222 1.17616 1.22053 1.23537 1.24401 1.25137 1.26656 1.28950 1.29381 1.30394 1.32045 1.32988 1.33919 1.35832 1.36566 1.37368 1.37845 1.38181 1.39713 1.40975 1.42087 1.42568 1.43392 1.45209 1.45830 1.47670 1.50932 1.51761 1.54085 1.56305 1.58622 1.61097 1.61452 1.63050 1.64050 1.65162 1.68379 1.71542 1.74056 1.76794 1.77683 1.81613 1.87547 1.94405 1.97181 2.00441 2.01488 2.02069 2.03092 2.03663 2.04755 2.10549 2.17800 2.24213 2.27219 2.30260 2.30976 2.33038 2.35655 2.37747 2.40144 2.41948 2.58296 2.59422 2.59932 2.62913 2.65881 2.69088 2.70773 2.73589 2.75104 2.76135 2.82092 2.89862 3.08277 3.08693 3.09172 3.10151 3.11541 3.12838 3.13928 3.15506 3.17421 3.20038 3.24118 3.25165 3.29187 3.29673 3.30515 3.32547 3.33313 3.45839 3.59151 3.67706 3.68085 3.69350 3.71999 3.76928 3.79025 3.79490 3.80303 3.80961 3.82990 3.84320 3.87172 3.87606 3.89052 3.89784 3.90229 3.91099 3.93117 3.95084 3.96668 4.08059 4.23114 4.25593 4.37678 4.63315 4.65100 4.97692 4.99238 4.99597 5.00203 5.00742 5.09366 5.34178 5.37010 5.37890 5.40247 5.41034 5.53867 5.61335 5.63382 5.64927 5.65158 5.66712 5.78033 6.29795 6.31181 6.36429 6.39519 6.41871 6.43554 6.45835 6.58178 6.68789 14.53609 49.86414 49.87513 49.88152 49.89902 49.92529 49.94997 66.82026 66.83100 66.85040 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 0.943455 -0.403923 -0.411189 -0.407421 -0.914529 0.589705 0.596948 0.435847 0.320546 0.321355 -0.764988 0.464380 -0.651140 0.317355 0.326246 0.319853 -0.747090 0.421508 -0.752695 0.332187 -0.645667 0.309256 -0.00000 2.07626744e-01 4.72821866e-01 4.69162431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5277 1.2018 1.1925 1.7734 -47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364 11.4719 -19.3138 7.8419 -5.6058 12.6992 -6.1364 49.3703 -17.3394 16.6740 -0.3532 -18.7878 2.0667 -12.5503 8.7456 -10.6746 28.3032 -1701.6031 -780.8587 -226.8141 -181.1887 221.8436 -13.6077 -21.2507 46.5188 -18.7383 -551.4883 -309.5323 -149.6399 -33.8132 5.1099 8.4902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5883798 6.369E-9 1.0E-5 6.8704652,5.6061575,-12.4766226,9.5269614,-8.2746414,-2.7217573 C01 [X(B1F3H12O6)] -0.0388076 0.4005752 -0.5699265 -0.000014839 0.000021645 0.000036777 -0.000005333 -0.000001586 -0.000013597 0.000007609 -0.000006395 0.000003463 0.000021661 0.000013633 -0.000017880 -0.000011060 -0.000012161 0.000001971 0.000007393 -0.000000143 -0.000015672 -0.000007632 -0.000002438 -0.000005774 0.000002737 -0.000010890 -0.000004376 0.000002695 0.000005180 0.000003092 -0.000007648 0.000009193 -0.000010512 -0.000002231 -0.000006656 0.000002320 0.000011184 -0.000002705 0.000004190 -0.000003089 -0.000002511 0.000004617 0.000002051 -0.000002796 0.000005762 0.000003425 0.000000365 0.000009222 -0.000001936 -0.000005710 0.000003271 -0.000005356 0.000004434 -0.000002403 0.000001434 0.000004419 -0.000003223 -0.000001120 -0.000004785 0.000017709 -0.000000463 -0.000014869 -0.000014707 0.000011861 0.000009832 0.000012925 -0.000011341 0.000004943 -0.000017175 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4543;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF87 water 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4542;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; Optimization 6Agua-BF3 CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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/water/CONF87/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 17 18 19 21 2 3 4 5 6 7 19 11 13 19 17 21 12 15 17 14 16 18 21 20 22 1.3936 1.4146 1.4085 1.4926 1.0241 1.0341 1.5393 1.4977 1.7676 0.9867 0.9654 0.9716 0.9921 0.9661 1.7105 0.9715 0.9657 0.9845 1.7754 0.9661 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 8 8 14 9 9 12 6 6 8 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 8 20 20 18 22 22 109.9602 111.3056 108.3124 108.9899 110.6334 107.6172 114.5325 115.6565 109.6001 107.776 109.9735 105.9279 96.6017 112.1037 104.9819 110.9374 105.3594 102.133 101.6518 109.9447 105.7951 103.3388 104.8318 109.8956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 8 12 18 6 7 8 12 18 19 11 19 17 21 19 11 19 17 21 14 10 1 1 1 14 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9455 167.6159 175.7501 173.9247 179.2013 177.1078 187.1698 174.2326 178.4269 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 9 9 12 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 20 6 20 10 22 10 22 59.0629 -172.0121 -61.5238 67.4012 179.504 -51.571 87.1895 -28.1759 -140.5512 104.0835 26.9933 -84.4727 -103.6946 144.8393 -133.627 -21.6813 -16.0943 95.8514 -3.0516 109.9077 -110.6354 2.3239 101.9071 -147.6691 -13.3341 97.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00122 0.00171 0.00236 0.00484 0.00551 0.00667 0.00730 0.00972 0.00988 0.01091 0.01110 0.01197 0.01349 0.01353 0.01608 0.01884 0.02038 0.02076 0.02375 0.02413 0.02509 0.02892 0.03135 0.03246 0.03435 0.04041 0.04346 0.05025 0.05257 0.06953 0.07359 0.07538 0.08275 0.08566 0.08867 0.09499 0.10301 0.11672 0.14576 0.18202 0.19898 0.27387 0.29066 0.33782 0.34028 0.35510 0.39562 0.43172 0.45347 0.46027 0.49249 0.49486 0.52390 0.52416 0.52539 0.52574 0.52680 0.74737 1.22206 Angle between quadratic step and forces= 70.75 degrees. 1 2 0.00138799 0.00000099 0.00000069 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.63350 2.67330 2.66172 2.82064 1.93534 1.95416 2.90895 2.83024 3.34029 1.86455 1.82425 1.83602 1.87483 1.82559 3.23242 1.83595 1.82482 1.86039 3.35501 1.82574 1.82487 1.91917 1.94265 1.89041 1.90223 1.93092 1.87827 1.99897 2.01859 1.91288 1.88105 1.91940 1.84879 1.68602 1.95658 1.83228 1.93622 1.83887 1.78256 1.77416 1.91890 1.84647 1.80360 1.82966 1.91804 3.09065 3.14064 2.92545 3.06742 3.03556 3.12765 3.09111 3.26673 3.04093 3.11414 1.03084 -3.00218 -1.07379 1.17637 3.13294 -0.90008 1.52174 -0.49176 -2.45308 1.81660 0.47112 -1.47433 -1.80981 2.52792 -2.33223 -0.37841 -0.28090 1.67292 -0.05326 1.91825 -1.93095 0.04056 1.77861 -2.57731 -0.23272 1.69454 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 -0.00013 -0.00000 0.00014 0.00002 -0.00061 -0.00011 -0.00036 0.00003 -0.00000 0.00000 -0.00002 -0.00000 0.00018 0.00001 -0.00000 0.00001 0.00006 -0.00002 -0.00000 -0.00004 0.00006 -0.00008 -0.00005 -0.00005 0.00016 -0.00029 0.00018 -0.00001 -0.00015 -0.00022 -0.00001 0.00018 -0.00005 -0.00001 -0.00018 -0.00005 -0.00032 0.00009 0.00055 0.00003 -0.00021 -0.00001 -0.00217 -0.00033 0.00003 -0.00015 0.00018 0.00007 0.00001 0.00009 -0.00006 0.00002 -0.00038 -0.00170 -0.00182 -0.00157 -0.00169 -0.00158 -0.00170 0.00080 0.00103 0.00051 0.00073 0.00119 0.00097 0.00131 0.00108 -0.00111 -0.00136 -0.00141 -0.00166 -0.00053 0.00008 -0.00057 0.00004 0.00149 0.00061 0.00175 0.00086 -0.00003 0.00012 -0.00013 -0.00000 0.00014 0.00002 -0.00061 -0.00011 -0.00036 0.00003 -0.00000 0.00000 -0.00002 -0.00000 0.00018 0.00001 -0.00000 0.00001 0.00006 -0.00002 -0.00000 -0.00004 0.00006 -0.00008 -0.00005 -0.00005 0.00016 -0.00029 0.00018 -0.00001 -0.00015 -0.00022 -0.00001 0.00018 -0.00005 -0.00001 -0.00018 -0.00005 -0.00032 0.00009 0.00055 0.00003 -0.00021 -0.00001 -0.00217 -0.00033 0.00003 -0.00015 0.00018 0.00007 0.00001 0.00009 -0.00006 0.00002 -0.00038 -0.00170 -0.00182 -0.00157 -0.00169 -0.00158 -0.00170 0.00080 0.00103 0.00051 0.00073 0.00119 0.00097 0.00131 0.00108 -0.00111 -0.00136 -0.00141 -0.00166 -0.00053 0.00008 -0.00057 0.00004 0.00149 0.00061 0.00175 0.00086 2.63347 2.67342 2.66159 2.82064 1.93548 1.95418 2.90833 2.83013 3.33993 1.86457 1.82425 1.83603 1.87481 1.82558 3.23260 1.83595 1.82482 1.86040 3.35507 1.82572 1.82486 1.91913 1.94271 1.89033 1.90218 1.93087 1.87844 1.99868 2.01876 1.91288 1.88090 1.91918 1.84878 1.68620 1.95653 1.83227 1.93604 1.83882 1.78224 1.77425 1.91945 1.84650 1.80339 1.82965 1.91587 3.09032 3.14068 2.92530 3.06760 3.03563 3.12766 3.09120 3.26667 3.04095 3.11375 1.02914 -3.00400 -1.07536 1.17468 3.13136 -0.90178 1.52255 -0.49074 -2.45257 1.81733 0.47231 -1.47336 -1.80851 2.52901 -2.33334 -0.37977 -0.28231 1.67127 -0.05379 1.91833 -1.93153 0.04060 1.78011 -2.57670 -0.23098 1.69540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.004347 0.001388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.880185e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 657.4702978723 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) -0.0201859167 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393590 0.000000 1.414647 2.299845 0.000000 1.408520 2.313531 2.298242 0.000000 1.492619 2.340327 2.391085 2.341887 0.000000 2.132179 2.626863 2.698761 3.265987 1.024138 0.000000 2.152642 3.273794 2.760652 2.591635 1.034096 1.681887 0.000000 3.398255 3.511264 3.246709 4.765723 2.908953 1.989126 3.445704 0.000000 5.395777 6.481095 6.089736 4.594282 4.837803 5.655594 4.066843 7.496148 0.000000 2.893107 3.485021 4.055875 1.861109 3.054921 4.038269 3.100221 5.894258 3.555483 0.000000 3.475679 4.714811 3.809587 3.534192 2.531051 3.026514 1.497700 4.545104 3.204934 3.714625 0.000000 3.851623 5.041958 4.405660 3.588392 2.980415 3.640055 2.033392 5.352887 2.244535 3.290894 0.992119 0.000000 3.653874 3.790380 2.851547 4.962885 3.806814 3.207469 4.286517 1.767606 8.244567 6.494515 5.300860 6.161820 0.000000 2.853402 3.136049 1.906799 4.090445 3.263365 2.903461 3.740946 2.112626 7.579362 5.716080 4.793523 5.598835 0.971542 0.000000 3.624951 4.973957 3.649797 3.581063 3.016996 3.537588 2.040793 4.842987 3.411006 4.036858 0.966059 1.563208 5.287716 4.713846 0.000000 4.064292 3.886035 3.331245 5.379355 4.399736 3.808164 5.016989 2.311163 8.987222 6.940067 6.141866 6.958905 0.965654 1.536699 6.152625 0.000000 4.830930 5.844484 5.649080 4.187403 4.110037 4.885875 3.390150 6.771218 0.965353 3.097734 2.698399 1.710522 7.658683 7.042123 3.154595 8.383141 0.000000 4.356150 5.248651 5.322086 3.567711 3.828972 4.703432 3.310310 6.658328 1.550662 2.211768 3.037580 2.145449 7.504830 6.831425 3.491874 8.148157 0.984476 0.000000 3.436985 3.588075 3.633958 4.717309 2.562633 1.539349 3.066928 0.986676 7.002289 5.554119 4.150928 4.882609 2.734584 2.931926 4.629379 3.268130 6.210249 6.126956 0.000000 3.828818 3.639258 4.208785 5.110649 3.041498 2.077894 3.710245 1.557533 7.540069 5.823436 4.892574 5.524282 3.225323 3.483668 5.447946 3.514041 6.694155 6.527649 0.966139 0.000000 3.813220 4.346826 4.993730 2.826694 3.754359 4.699275 3.690052 6.629279 3.188547 0.971581 4.074958 3.445902 7.360218 6.615966 4.479440 7.826095 2.756121 1.775396 6.186566 6.416170 0.000000 4.010430 4.294451 5.325049 3.275101 3.809985 4.643842 3.909800 6.565016 3.806913 1.535202 4.469013 3.890326 7.457857 6.787309 5.021418 7.868478 3.212062 2.291603 6.038567 6.131953 0.965677 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:.5093,-.955,-.1869;1.134,-1.8047,.7241;1.3619,-.7196,-1.2908;-.7015,-1.5043,-.6518;.1864,.3245,.5106;.9978,.8127,.9007;-.3956,.9914,-.0241;2.9454,1.2025,.7923;-4.3813,1.2428,-.792;-2.3039,-1.4313,.292;-1.2638,1.9839,-.7343;-2.209,1.7502,-.5439;3.8288,.5208,-.5786;3.0934,-.0043,-.9355;-1.1555,1.8928,-1.6899;4.487,-.1285,-.3001;-3.7738,1.2749,-.0425;-3.6314,.3363,.2181;2.2569,1.5318,1.4176;2.502,1.1845,2.2852;-3.1853,-1.3176,.6847;-3.0386,-1.3619,1.6381; 1.1940726 0.4927425 0.4194763 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= 2.44D-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= 302 301 301 301 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588379837650 -783.588379838 1 7.810574871349e+02 -3.173944392346e+03 9.518373174235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 1887436800 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= 3.10D+01 1.00D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.60D+00 1.63D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D-02 2.17D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.48D-05 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.70D-07 4.61D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.13D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.98D-13 4.60D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.42D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.043 -0.645 78.371 1.023 -1.416 78.712 80.467 -0.823 72.960 1.592 -1.629 76.158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6177.400S Wed Oct 12 21:15:10 2022 -24.65834 -24.65463 -24.65058 -19.16624 -19.13789 -19.13668 -19.13489 -19.13299 -19.12667 -6.87389 -1.21227 -1.16985 -1.16567 -1.06678 -1.03104 -1.02725 -1.02102 -1.01555 -1.00677 -0.59786 -0.58605 -0.55280 -0.54766 -0.54487 -0.53852 -0.53284 -0.52746 -0.51354 -0.50230 -0.44366 -0.43336 -0.42963 -0.42259 -0.41677 -0.41013 -0.40647 -0.39691 -0.39486 -0.38638 -0.37932 -0.36974 -0.34392 -0.33596 -0.33061 -0.32976 -0.32529 -0.00562 0.01373 0.02696 0.03101 0.06329 0.07211 0.08396 0.10255 0.11346 0.12049 0.12314 0.13475 0.13875 0.14544 0.14842 0.15689 0.16375 0.16703 0.17354 0.17640 0.18578 0.19298 0.19922 0.20072 0.21544 0.21622 0.23011 0.23837 0.24290 0.24384 0.25663 0.25718 0.26497 0.26887 0.27416 0.27582 0.28304 0.29072 0.29688 0.30327 0.30921 0.32651 0.33034 0.33198 0.34480 0.34849 0.36413 0.37054 0.38406 0.41376 0.42688 0.42997 0.46029 0.47691 0.49257 0.49548 0.50991 0.52058 0.52707 0.53413 0.53719 0.56364 0.57328 0.57739 0.59256 0.60911 0.63221 0.64265 0.66093 0.68503 0.69470 0.75786 0.91125 0.93642 0.94649 0.95642 0.96225 0.97061 0.98279 0.98873 0.99860 1.01139 1.02408 1.03472 1.04631 1.07036 1.07969 1.08709 1.10298 1.10955 1.12222 1.17616 1.22053 1.23537 1.24401 1.25137 1.26656 1.28950 1.29381 1.30394 1.32045 1.32988 1.33919 1.35832 1.36566 1.37368 1.37845 1.38181 1.39713 1.40975 1.42087 1.42568 1.43392 1.45209 1.45830 1.47670 1.50932 1.51761 1.54085 1.56305 1.58622 1.61097 1.61452 1.63050 1.64050 1.65162 1.68379 1.71542 1.74056 1.76794 1.77683 1.81613 1.87547 1.94405 1.97181 2.00441 2.01488 2.02069 2.03092 2.03663 2.04755 2.10549 2.17800 2.24213 2.27219 2.30260 2.30976 2.33038 2.35655 2.37747 2.40144 2.41948 2.58296 2.59422 2.59932 2.62913 2.65881 2.69088 2.70773 2.73589 2.75104 2.76135 2.82092 2.89862 3.08277 3.08693 3.09172 3.10151 3.11541 3.12838 3.13928 3.15506 3.17421 3.20038 3.24118 3.25165 3.29187 3.29673 3.30515 3.32547 3.33313 3.45839 3.59151 3.67706 3.68085 3.69350 3.71999 3.76928 3.79025 3.79490 3.80303 3.80961 3.82990 3.84320 3.87172 3.87606 3.89052 3.89784 3.90229 3.91099 3.93117 3.95084 3.96668 4.08059 4.23114 4.25593 4.37678 4.63315 4.65100 4.97692 4.99238 4.99597 5.00203 5.00742 5.09366 5.34178 5.37010 5.37890 5.40247 5.41034 5.53867 5.61335 5.63382 5.64927 5.65158 5.66712 5.78033 6.29795 6.31181 6.36429 6.39519 6.41871 6.43554 6.45835 6.58178 6.68789 14.53609 49.86414 49.87513 49.88152 49.89902 49.92529 49.94997 66.82026 66.83100 66.85040 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 0.943454 -0.403923 -0.411188 -0.407420 -0.914529 0.589705 0.596948 0.435847 0.320546 0.321355 -0.764987 0.464380 -0.651140 0.317355 0.326246 0.319852 -0.747090 0.421508 -0.752695 0.332187 -0.645667 0.309256 -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 0.943454 -0.403923 -0.411188 -0.407420 0.272125 0.025639 -0.013932 -0.005036 0.015339 -0.015057 0.00000 2.07626985e-01 4.72822314e-01 4.69162440e-01 8.60425568e+01 -6.45397866e-01 7.83709977e+01 1.02314908e+00 -1.41590519e+00 7.87118367e+01 -11.1585 -0.0013 -0.0008 -0.0005 5.2651 13.7979 27.8586 33.1187 39.8714 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 -783.5883798 2.075E-9 9.999E-6 0.1594409 0.1784806 -783.4098993 -783.4089551 -783.477283 6.8704634,5.6061571,-12.4766205,9.5269606,-8.2746391,-2.7217572 C01 [X(B1F3H12O6)] -0.0388076 0.4005752 -0.569927 2.3779137 -0.04112 0.0581157 -0.0639964 2.2480045 0.0062646 -0.0001396 0.0352368 2.4008337 -0.9355 -0.3164679 -0.1523542 -0.3243259 -0.900491 -0.1353505 -0.1362149 -0.1329141 -0.6595841 -0.8561033 0.2895259 0.1731262 0.3197215 -1.0517426 -0.1619479 0.1940019 -0.1831662 -0.7730932 -0.9568284 -0.0175479 0.3845611 -0.0063091 -0.6404317 0.0993537 0.3885264 0.0901513 -1.089515 -1.5395619 -0.2517514 -0.1035009 -0.2912246 -0.9849921 0.24752 -0.0994724 0.2326873 -1.4357883 0.6825576 0.184925 -0.5608822 0.18494 0.5349326 -0.3304196 -0.5606942 -0.3269768 1.2158328 1.394403 0.5663639 0.2211202 0.6212863 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0.1579903 0.2939677 0.1586081 0.517572 0.2200833 0.2659703 0.1969359 0.6066283 -0.9493283 0.1833306 0.1997238 0.1485475 -0.9276388 0.1709211 0.2202188 0.1761152 -1.1467801 0.3338163 -0.0660825 0.0009737 -0.0142931 0.379037 -0.0182463 -0.0030837 -0.0209483 0.4234264 -0.8828296 0.0493875 -0.1579925 0.056383 -0.7785726 -0.1458798 -0.1487568 -0.1364741 -0.9625115 0.3488993 -0.0746311 0.0254489 -0.0269653 0.34155 0.0233856 0.0238573 0.0369811 0.4254081 84.9005802|1.2503016|78.9378403|-2.9675148|0.8278736|79.2869707 -0.000014763 0.000021606 0.000036767 -0.000005330 -0.000001578 -0.000013592 0.000007599 -0.000006380 0.000003465 0.000021631 0.000013622 -0.000017843 -0.000011090 -0.000012120 0.000001973 0.000007413 -0.000000131 -0.000015714 -0.000007673 -0.000002469 -0.000005791 0.000002693 -0.000010848 -0.000004391 0.000002696 0.000005185 0.000003091 -0.000007643 0.000009191 -0.000010511 -0.000002242 -0.000006679 0.000002381 0.000011231 -0.000002730 0.000004138 -0.000003071 -0.000002513 0.000004630 0.000002055 -0.000002795 0.000005756 0.000003412 0.000000414 0.000009212 -0.000001949 -0.000005718 0.000003268 -0.000005362 0.000004437 -0.000002387 0.000001427 0.000004416 -0.000003230 -0.000001067 -0.000004771 0.000017746 -0.000000482 -0.000014917 -0.000014720 0.000011858 0.000009833 0.000012929 -0.000011343 0.000004945 -0.000017178 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4543;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; Gaussian 16 12-Oct-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 scrf=(smd,Solvent=Water) 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4542;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 657.4702978723 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) -0.0201859167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393590 0.000000 1.414647 2.299845 0.000000 1.408520 2.313531 2.298242 0.000000 1.492619 2.340327 2.391085 2.341887 0.000000 2.132179 2.626863 2.698761 3.265987 1.024138 0.000000 2.152642 3.273794 2.760652 2.591635 1.034096 1.681887 0.000000 3.398255 3.511264 3.246709 4.765723 2.908953 1.989126 3.445704 0.000000 5.395777 6.481095 6.089736 4.594282 4.837803 5.655594 4.066843 7.496148 0.000000 2.893107 3.485021 4.055875 1.861109 3.054921 4.038269 3.100221 5.894258 3.555483 0.000000 3.475679 4.714811 3.809587 3.534192 2.531051 3.026514 1.497700 4.545104 3.204934 3.714625 0.000000 3.851623 5.041958 4.405660 3.588392 2.980415 3.640055 2.033392 5.352887 2.244535 3.290894 0.992119 0.000000 3.653874 3.790380 2.851547 4.962885 3.806814 3.207469 4.286517 1.767606 8.244567 6.494515 5.300860 6.161820 0.000000 2.853402 3.136049 1.906799 4.090445 3.263365 2.903461 3.740946 2.112626 7.579362 5.716080 4.793523 5.598835 0.971542 0.000000 3.624951 4.973957 3.649797 3.581063 3.016996 3.537588 2.040793 4.842987 3.411006 4.036858 0.966059 1.563208 5.287716 4.713846 0.000000 4.064292 3.886035 3.331245 5.379355 4.399736 3.808164 5.016989 2.311163 8.987222 6.940067 6.141866 6.958905 0.965654 1.536699 6.152625 0.000000 4.830930 5.844484 5.649080 4.187403 4.110037 4.885875 3.390150 6.771218 0.965353 3.097734 2.698399 1.710522 7.658683 7.042123 3.154595 8.383141 0.000000 4.356150 5.248651 5.322086 3.567711 3.828972 4.703432 3.310310 6.658328 1.550662 2.211768 3.037580 2.145449 7.504830 6.831425 3.491874 8.148157 0.984476 0.000000 3.436985 3.588075 3.633958 4.717309 2.562633 1.539349 3.066928 0.986676 7.002289 5.554119 4.150928 4.882609 2.734584 2.931926 4.629379 3.268130 6.210249 6.126956 0.000000 3.828818 3.639258 4.208785 5.110649 3.041498 2.077894 3.710245 1.557533 7.540069 5.823436 4.892574 5.524282 3.225323 3.483668 5.447946 3.514041 6.694155 6.527649 0.966139 0.000000 3.813220 4.346826 4.993730 2.826694 3.754359 4.699275 3.690052 6.629279 3.188547 0.971581 4.074958 3.445902 7.360218 6.615966 4.479440 7.826095 2.756121 1.775396 6.186566 6.416170 0.000000 4.010430 4.294451 5.325049 3.275101 3.809985 4.643842 3.909800 6.565016 3.806913 1.535202 4.469013 3.890326 7.457857 6.787309 5.021418 7.868478 3.212062 2.291603 6.038567 6.131953 0.965677 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:.5093,-.955,-.1869;1.134,-1.8047,.7241;1.3619,-.7196,-1.2908;-.7015,-1.5043,-.6518;.1864,.3245,.5106;.9978,.8127,.9007;-.3956,.9914,-.0241;2.9454,1.2025,.7923;-4.3813,1.2428,-.792;-2.3039,-1.4313,.292;-1.2638,1.9839,-.7343;-2.209,1.7502,-.5439;3.8288,.5208,-.5786;3.0934,-.0043,-.9355;-1.1555,1.8928,-1.6899;4.487,-.1285,-.3001;-3.7738,1.2749,-.0425;-3.6314,.3363,.2181;2.2569,1.5318,1.4176;2.502,1.1845,2.2852;-3.1853,-1.3176,.6847;-3.0386,-1.3619,1.6381; 1.1940726 0.4927425 0.4194763 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= 2.44D-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 -783.588379837641 -783.588379838 1 7.810575062195e+02 -3.173944400815e+03 9.518373068076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT167.500S Wed Oct 12 21:15:36 2022 -24.65834 -24.65464 -24.65058 -19.16623 -19.13789 -19.13668 -19.13489 -19.13299 -19.12667 -6.87389 -1.21227 -1.16985 -1.16567 -1.06678 -1.03104 -1.02725 -1.02102 -1.01555 -1.00677 -0.59786 -0.58605 -0.55280 -0.54766 -0.54487 -0.53852 -0.53284 -0.52746 -0.51354 -0.50230 -0.44366 -0.43336 -0.42963 -0.42259 -0.41677 -0.41013 -0.40647 -0.39691 -0.39486 -0.38638 -0.37932 -0.36974 -0.34392 -0.33596 -0.33061 -0.32976 -0.32529 -0.00562 0.01373 0.02696 0.03101 0.06329 0.07211 0.08396 0.10255 0.11346 0.12049 0.12314 0.13475 0.13875 0.14544 0.14842 0.15689 0.16375 0.16703 0.17354 0.17640 0.18578 0.19298 0.19922 0.20072 0.21544 0.21622 0.23011 0.23837 0.24290 0.24384 0.25663 0.25718 0.26497 0.26887 0.27416 0.27582 0.28304 0.29072 0.29688 0.30327 0.30921 0.32651 0.33034 0.33198 0.34480 0.34849 0.36413 0.37054 0.38406 0.41376 0.42688 0.42997 0.46029 0.47691 0.49257 0.49548 0.50991 0.52058 0.52707 0.53413 0.53719 0.56364 0.57328 0.57739 0.59256 0.60911 0.63221 0.64265 0.66093 0.68503 0.69470 0.75786 0.91125 0.93642 0.94649 0.95642 0.96225 0.97061 0.98279 0.98873 0.99860 1.01139 1.02408 1.03472 1.04631 1.07036 1.07969 1.08709 1.10297 1.10955 1.12222 1.17616 1.22053 1.23537 1.24401 1.25137 1.26656 1.28950 1.29381 1.30394 1.32045 1.32988 1.33919 1.35832 1.36566 1.37368 1.37845 1.38181 1.39713 1.40975 1.42087 1.42568 1.43392 1.45209 1.45830 1.47670 1.50932 1.51761 1.54085 1.56305 1.58622 1.61097 1.61452 1.63050 1.64050 1.65162 1.68379 1.71542 1.74056 1.76794 1.77683 1.81613 1.87547 1.94405 1.97181 2.00441 2.01488 2.02069 2.03092 2.03663 2.04755 2.10549 2.17800 2.24213 2.27219 2.30260 2.30976 2.33038 2.35655 2.37747 2.40144 2.41948 2.58296 2.59422 2.59932 2.62913 2.65881 2.69088 2.70773 2.73589 2.75104 2.76135 2.82092 2.89862 3.08277 3.08693 3.09172 3.10151 3.11541 3.12838 3.13928 3.15506 3.17421 3.20038 3.24118 3.25165 3.29187 3.29673 3.30515 3.32547 3.33313 3.45839 3.59151 3.67706 3.68085 3.69350 3.71999 3.76928 3.79025 3.79490 3.80303 3.80961 3.82990 3.84320 3.87172 3.87606 3.89052 3.89784 3.90229 3.91099 3.93117 3.95084 3.96668 4.08059 4.23114 4.25593 4.37678 4.63315 4.65100 4.97692 4.99238 4.99597 5.00203 5.00742 5.09366 5.34178 5.37010 5.37890 5.40247 5.41034 5.53867 5.61335 5.63382 5.64927 5.65158 5.66712 5.78033 6.29795 6.31181 6.36429 6.39519 6.41871 6.43554 6.45835 6.58178 6.68789 14.53609 49.86414 49.87513 49.88152 49.89902 49.92529 49.94997 66.82026 66.83100 66.85040 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 0.943455 -0.403924 -0.411189 -0.407421 -0.914529 0.589705 0.596948 0.435847 0.320546 0.321355 -0.764988 0.464380 -0.651140 0.317355 0.326246 0.319853 -0.747090 0.421508 -0.752696 0.332187 -0.645667 0.309256 -0.00000 0.5277 1.2018 1.1925 1.7734 -47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364 11.4719 -19.3138 7.8419 -5.6058 12.6992 -6.1364 49.3703 -17.3394 16.6740 -0.3532 -18.7878 2.0667 -12.5503 8.7456 -10.6746 28.3032 -1701.6030 -780.8586 -226.8141 -181.1887 221.8436 -13.6077 -21.2507 46.5189 -18.7383 -551.4883 -309.5323 -149.6399 -33.8132 5.1099 8.4902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883798 RMSD=2.855e-09 Dipole=-0.0388076,0.4005754,-0.5699261 Quadrupole=6.870466,5.6061578,-12.4766238,9.5269624,-8.2746427,-2.7217575 PG=C01 [X(B1F3H12O6)] 0 0.9578858511 -0.0398678182 0.6265066568 0 1.897812263 0.9295356486 0.9713085392 0 1.6133512474 -1.205617008 0.1653985105 0 0.1431165758 -0.3763334023 1.7250831411 0 0.0734373879 0.5216527815 -0.4366751851 0 0.5632512281 0.8112284325 -1.2881961613 0 -0.7469537921 -0.0556689205 -0.6877000638 0 2.1094465663 0.5595704115 -2.5139903583 0 -4.3893787232 -0.643086065 1.023116276 0 -1.3183418506 0.6333102203 2.2804970558 0 -1.9703876851 -0.829891435 -1.0709675647 0 -2.7013665033 -0.5660168531 -0.4542502501 0 3.2191291826 -0.7672597553 -2.1499070614 0 2.8134986661 -1.0234881942 -1.3050969042 0 -1.8244978566 -1.7730227624 -0.9210015044 0 4.1010086281 -0.449956023 -1.9173236881 0 -3.8718845334 0.0658237926 0.6211794343 0 -3.3129370541 0.4248309355 1.3477359807 0 1.3417276899 1.1772772279 -2.5647452725 0 1.7127984732 2.0653936358 -2.4811975041 0 -2.1552313054 1.0548400473 2.5372044703 0 -2.0124441855 1.9983347632 2.3890095055 Gaussian 16 12-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4542;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 657.4702978723 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) -0.0201859167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393590 0.000000 1.414647 2.299845 0.000000 1.408520 2.313531 2.298242 0.000000 1.492619 2.340327 2.391085 2.341887 0.000000 2.132179 2.626863 2.698761 3.265987 1.024138 0.000000 2.152642 3.273794 2.760652 2.591635 1.034096 1.681887 0.000000 3.398255 3.511264 3.246709 4.765723 2.908953 1.989126 3.445704 0.000000 5.395777 6.481095 6.089736 4.594282 4.837803 5.655594 4.066843 7.496148 0.000000 2.893107 3.485021 4.055875 1.861109 3.054921 4.038269 3.100221 5.894258 3.555483 0.000000 3.475679 4.714811 3.809587 3.534192 2.531051 3.026514 1.497700 4.545104 3.204934 3.714625 0.000000 3.851623 5.041958 4.405660 3.588392 2.980415 3.640055 2.033392 5.352887 2.244535 3.290894 0.992119 0.000000 3.653874 3.790380 2.851547 4.962885 3.806814 3.207469 4.286517 1.767606 8.244567 6.494515 5.300860 6.161820 0.000000 2.853402 3.136049 1.906799 4.090445 3.263365 2.903461 3.740946 2.112626 7.579362 5.716080 4.793523 5.598835 0.971542 0.000000 3.624951 4.973957 3.649797 3.581063 3.016996 3.537588 2.040793 4.842987 3.411006 4.036858 0.966059 1.563208 5.287716 4.713846 0.000000 4.064292 3.886035 3.331245 5.379355 4.399736 3.808164 5.016989 2.311163 8.987222 6.940067 6.141866 6.958905 0.965654 1.536699 6.152625 0.000000 4.830930 5.844484 5.649080 4.187403 4.110037 4.885875 3.390150 6.771218 0.965353 3.097734 2.698399 1.710522 7.658683 7.042123 3.154595 8.383141 0.000000 4.356150 5.248651 5.322086 3.567711 3.828972 4.703432 3.310310 6.658328 1.550662 2.211768 3.037580 2.145449 7.504830 6.831425 3.491874 8.148157 0.984476 0.000000 3.436985 3.588075 3.633958 4.717309 2.562633 1.539349 3.066928 0.986676 7.002289 5.554119 4.150928 4.882609 2.734584 2.931926 4.629379 3.268130 6.210249 6.126956 0.000000 3.828818 3.639258 4.208785 5.110649 3.041498 2.077894 3.710245 1.557533 7.540069 5.823436 4.892574 5.524282 3.225323 3.483668 5.447946 3.514041 6.694155 6.527649 0.966139 0.000000 3.813220 4.346826 4.993730 2.826694 3.754359 4.699275 3.690052 6.629279 3.188547 0.971581 4.074958 3.445902 7.360218 6.615966 4.479440 7.826095 2.756121 1.775396 6.186566 6.416170 0.000000 4.010430 4.294451 5.325049 3.275101 3.809985 4.643842 3.909800 6.565016 3.806913 1.535202 4.469013 3.890326 7.457857 6.787309 5.021418 7.868478 3.212062 2.291603 6.038567 6.131953 0.965677 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:.5093,-.955,-.1869;1.134,-1.8047,.7241;1.3619,-.7196,-1.2908;-.7015,-1.5043,-.6518;.1864,.3245,.5106;.9978,.8127,.9007;-.3956,.9914,-.0241;2.9454,1.2025,.7923;-4.3813,1.2428,-.792;-2.3039,-1.4313,.292;-1.2638,1.9839,-.7343;-2.209,1.7502,-.5439;3.8288,.5208,-.5786;3.0934,-.0043,-.9355;-1.1555,1.8928,-1.6899;4.487,-.1285,-.3001;-3.7738,1.2749,-.0425;-3.6314,.3363,.2181;2.2569,1.5318,1.4176;2.502,1.1845,2.2852;-3.1853,-1.3176,.6847;-3.0386,-1.3619,1.6381; 1.1940726 0.4927425 0.4194763 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= 2.44D-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 -783.588379837641 -783.588379838 1 7.810575062195e+02 -3.173944400815e+03 9.518373068076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8984 156.97 0.0447 0.000 44 47 -0.12148 46 47 0.61840 46 48 -0.26105 -783.298119282 2 Singlet-A 7.9405 156.14 0.0431 0.000 45 47 0.61580 45 48 0.28890 3 Singlet-A 7.9743 155.48 0.0836 0.000 44 47 0.60182 44 48 -0.29121 46 47 0.14079 4 Singlet-A 8.1223 152.65 0.0660 0.000 42 48 -0.13043 43 47 0.66005 5 Singlet-A 8.3222 148.98 0.0726 0.000 42 47 0.64144 43 48 -0.22391 6 Singlet-A 8.5907 144.32 0.0103 0.000 46 47 0.29438 46 48 0.61584 46 51 -0.13592 7 Singlet-A 8.6622 143.13 0.0126 0.000 43 47 -0.12210 45 47 -0.29360 45 48 0.61395 8 Singlet-A 8.7078 142.38 0.0222 0.000 44 47 0.33077 44 48 0.58551 44 49 -0.13021 46 49 0.11023 9 Singlet-A 8.8328 140.37 0.0047 0.000 41 47 -0.22826 42 47 0.25162 43 48 0.58698 10 Singlet-A 8.9160 139.06 0.0088 0.000 43 48 -0.12041 44 48 -0.13894 46 49 0.65336 46 52 -0.11284 11 Singlet-A 9.0108 137.59 0.0035 0.000 41 47 -0.10893 42 48 0.23516 43 49 0.13439 44 48 0.15649 44 49 0.58280 12 Singlet-A 9.0227 137.41 0.0063 0.000 41 47 0.20554 42 48 0.53770 43 47 0.13897 43 48 0.14623 44 49 -0.21276 45 50 0.20275 13 Singlet-A 9.0440 137.09 0.0291 0.000 41 47 0.46045 42 48 -0.16441 43 48 0.21928 43 49 -0.23689 44 49 0.21757 45 49 0.23005 46 49 0.11067 14 Singlet-A 9.0995 136.25 0.0021 0.000 41 47 -0.36953 43 49 -0.15559 45 49 0.52298 45 50 0.18307 15 Singlet-A 9.1479 135.53 0.0040 0.000 42 48 -0.20684 43 49 0.15241 45 49 -0.20549 45 50 0.44123 46 50 -0.41201 16 Singlet-A 9.1545 135.44 0.0026 0.000 42 48 -0.18454 43 49 0.29569 44 50 -0.11276 45 49 0.12727 45 50 0.30060 46 50 0.46565 17 Singlet-A 9.1800 135.06 0.0008 0.000 41 47 0.15928 43 49 0.44598 45 49 0.30887 45 50 -0.27698 46 50 -0.23205 18 Singlet-A 9.2454 134.10 0.0024 0.000 44 50 0.67659 46 50 0.12207 19 Singlet-A 9.3064 133.22 0.0033 0.000 40 47 0.63798 43 50 -0.22080 20 Singlet-A 9.3096 133.18 0.0196 0.000 40 47 0.24191 42 48 0.10299 42 49 -0.17695 42 50 -0.14899 43 50 0.57803 45 50 0.10810 PT5396.700S Wed Oct 12 21:26:57 2022 -24.65834 -24.65464 -24.65058 -19.16623 -19.13789 -19.13668 -19.13489 -19.13299 -19.12667 -6.87389 -1.21227 -1.16985 -1.16567 -1.06678 -1.03104 -1.02725 -1.02102 -1.01555 -1.00677 -0.59786 -0.58605 -0.55280 -0.54766 -0.54487 -0.53852 -0.53284 -0.52746 -0.51354 -0.50230 -0.44366 -0.43336 -0.42963 -0.42259 -0.41677 -0.41013 -0.40647 -0.39691 -0.39486 -0.38638 -0.37932 -0.36974 -0.34392 -0.33596 -0.33061 -0.32976 -0.32529 -0.00562 0.01373 0.02696 0.03101 0.06329 0.07211 0.08396 0.10255 0.11346 0.12049 0.12314 0.13475 0.13875 0.14544 0.14842 0.15689 0.16375 0.16703 0.17354 0.17640 0.18578 0.19298 0.19922 0.20072 0.21544 0.21622 0.23011 0.23837 0.24290 0.24384 0.25663 0.25718 0.26497 0.26887 0.27416 0.27582 0.28304 0.29072 0.29688 0.30327 0.30921 0.32651 0.33034 0.33198 0.34480 0.34849 0.36413 0.37054 0.38406 0.41376 0.42688 0.42997 0.46029 0.47691 0.49257 0.49548 0.50991 0.52058 0.52707 0.53413 0.53719 0.56364 0.57328 0.57739 0.59256 0.60911 0.63221 0.64265 0.66093 0.68503 0.69470 0.75786 0.91125 0.93642 0.94649 0.95642 0.96225 0.97061 0.98279 0.98873 0.99860 1.01139 1.02408 1.03472 1.04631 1.07036 1.07969 1.08709 1.10297 1.10955 1.12222 1.17616 1.22053 1.23537 1.24401 1.25137 1.26656 1.28950 1.29381 1.30394 1.32045 1.32988 1.33919 1.35832 1.36566 1.37368 1.37845 1.38181 1.39713 1.40975 1.42087 1.42568 1.43392 1.45209 1.45830 1.47670 1.50932 1.51761 1.54085 1.56305 1.58622 1.61097 1.61452 1.63050 1.64050 1.65162 1.68379 1.71542 1.74056 1.76794 1.77683 1.81613 1.87547 1.94405 1.97181 2.00441 2.01488 2.02069 2.03092 2.03663 2.04755 2.10549 2.17800 2.24213 2.27219 2.30260 2.30976 2.33038 2.35655 2.37747 2.40144 2.41948 2.58296 2.59422 2.59932 2.62913 2.65881 2.69088 2.70773 2.73589 2.75104 2.76135 2.82092 2.89862 3.08277 3.08693 3.09172 3.10151 3.11541 3.12838 3.13928 3.15506 3.17421 3.20038 3.24118 3.25165 3.29187 3.29673 3.30515 3.32547 3.33313 3.45839 3.59151 3.67706 3.68085 3.69350 3.71999 3.76928 3.79025 3.79490 3.80303 3.80961 3.82990 3.84320 3.87172 3.87606 3.89052 3.89784 3.90229 3.91099 3.93117 3.95084 3.96668 4.08059 4.23114 4.25593 4.37678 4.63315 4.65100 4.97692 4.99238 4.99597 5.00203 5.00742 5.09366 5.34178 5.37010 5.37890 5.40247 5.41034 5.53867 5.61335 5.63382 5.64927 5.65158 5.66712 5.78033 6.29795 6.31181 6.36429 6.39519 6.41871 6.43554 6.45835 6.58178 6.68789 14.53609 49.86414 49.87513 49.88152 49.89902 49.92529 49.94997 66.82026 66.83100 66.85040 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 0.943455 -0.403924 -0.411189 -0.407421 -0.914529 0.589705 0.596948 0.435847 0.320546 0.321355 -0.764988 0.464380 -0.651140 0.317355 0.326246 0.319853 -0.747090 0.421508 -0.752696 0.332187 -0.645667 0.309256 -0.00000 0.5277 1.2018 1.1925 1.7734 -47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364 11.4719 -19.3138 7.8419 -5.6058 12.6992 -6.1364 49.3703 -17.3394 16.6740 -0.3532 -18.7878 2.0667 -12.5503 8.7456 -10.6746 28.3032 -1701.6030 -780.8586 -226.8141 -181.1887 221.8436 -13.6077 -21.2507 46.5189 -18.7383 -551.4883 -309.5323 -149.6399 -33.8132 5.1099 8.4902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883798 RMSD=2.855e-09 PG=C01 [X(B1F3H12O6)] 0 0.9578858511 -0.0398678182 0.6265066568 0 1.897812263 0.9295356486 0.9713085392 0 1.6133512474 -1.205617008 0.1653985105 0 0.1431165758 -0.3763334023 1.7250831411 0 0.0734373879 0.5216527815 -0.4366751851 0 0.5632512281 0.8112284325 -1.2881961613 0 -0.7469537921 -0.0556689205 -0.6877000638 0 2.1094465663 0.5595704115 -2.5139903583 0 -4.3893787232 -0.643086065 1.023116276 0 -1.3183418506 0.6333102203 2.2804970558 0 -1.9703876851 -0.829891435 -1.0709675647 0 -2.7013665033 -0.5660168531 -0.4542502501 0 3.2191291826 -0.7672597553 -2.1499070614 0 2.8134986661 -1.0234881942 -1.3050969042 0 -1.8244978566 -1.7730227624 -0.9210015044 0 4.1010086281 -0.449956023 -1.9173236881 0 -3.8718845334 0.0658237926 0.6211794343 0 -3.3129370541 0.4248309355 1.3477359807 0 1.3417276899 1.1772772279 -2.5647452725 0 1.7127984732 2.0653936358 -2.4811975041 0 -2.1552313054 1.0548400473 2.5372044703 0 -2.0124441855 1.9983347632 2.3890095055 Gaussian 16 12-Oct-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:.9579,-.0399,.6265;1.8978,.9295,.9713;1.6134,-1.2056,.1654;.1431,-.3763,1.7251;.0734,.5217,-.4367;.5633,.8112,-1.2882;-.747,-.0557,-.6877;2.1094,.5596,-2.514;-4.3894,-.6431,1.0231;-1.3183,.6333,2.2805;-1.9704,-.8299,-1.071;-2.7014,-.566,-.4542;3.2191,-.7673,-2.1499;2.8135,-1.0235,-1.3051;-1.8245,-1.773,-.921;4.101,-.45,-1.9173;-3.8719,.0658,.6212;-3.3129,.4248,1.3477;1.3417,1.1773,-2.5647;1.7128,2.0654,-2.4812;-2.1552,1.0548,2.5372;-2.0124,1.9983,2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 46 657.4702978723 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) -0.0201859167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393590 0.000000 1.414647 2.299845 0.000000 1.408520 2.313531 2.298242 0.000000 1.492619 2.340327 2.391085 2.341887 0.000000 2.132179 2.626863 2.698761 3.265987 1.024138 0.000000 2.152642 3.273794 2.760652 2.591635 1.034096 1.681887 0.000000 3.398255 3.511264 3.246709 4.765723 2.908953 1.989126 3.445704 0.000000 5.395777 6.481095 6.089736 4.594282 4.837803 5.655594 4.066843 7.496148 0.000000 2.893107 3.485021 4.055875 1.861109 3.054921 4.038269 3.100221 5.894258 3.555483 0.000000 3.475679 4.714811 3.809587 3.534192 2.531051 3.026514 1.497700 4.545104 3.204934 3.714625 0.000000 3.851623 5.041958 4.405660 3.588392 2.980415 3.640055 2.033392 5.352887 2.244535 3.290894 0.992119 0.000000 3.653874 3.790380 2.851547 4.962885 3.806814 3.207469 4.286517 1.767606 8.244567 6.494515 5.300860 6.161820 0.000000 2.853402 3.136049 1.906799 4.090445 3.263365 2.903461 3.740946 2.112626 7.579362 5.716080 4.793523 5.598835 0.971542 0.000000 3.624951 4.973957 3.649797 3.581063 3.016996 3.537588 2.040793 4.842987 3.411006 4.036858 0.966059 1.563208 5.287716 4.713846 0.000000 4.064292 3.886035 3.331245 5.379355 4.399736 3.808164 5.016989 2.311163 8.987222 6.940067 6.141866 6.958905 0.965654 1.536699 6.152625 0.000000 4.830930 5.844484 5.649080 4.187403 4.110037 4.885875 3.390150 6.771218 0.965353 3.097734 2.698399 1.710522 7.658683 7.042123 3.154595 8.383141 0.000000 4.356150 5.248651 5.322086 3.567711 3.828972 4.703432 3.310310 6.658328 1.550662 2.211768 3.037580 2.145449 7.504830 6.831425 3.491874 8.148157 0.984476 0.000000 3.436985 3.588075 3.633958 4.717309 2.562633 1.539349 3.066928 0.986676 7.002289 5.554119 4.150928 4.882609 2.734584 2.931926 4.629379 3.268130 6.210249 6.126956 0.000000 3.828818 3.639258 4.208785 5.110649 3.041498 2.077894 3.710245 1.557533 7.540069 5.823436 4.892574 5.524282 3.225323 3.483668 5.447946 3.514041 6.694155 6.527649 0.966139 0.000000 3.813220 4.346826 4.993730 2.826694 3.754359 4.699275 3.690052 6.629279 3.188547 0.971581 4.074958 3.445902 7.360218 6.615966 4.479440 7.826095 2.756121 1.775396 6.186566 6.416170 0.000000 4.010430 4.294451 5.325049 3.275101 3.809985 4.643842 3.909800 6.565016 3.806913 1.535202 4.469013 3.890326 7.457857 6.787309 5.021418 7.868478 3.212062 2.291603 6.038567 6.131953 0.965677 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:.5093,-.955,-.1869;1.134,-1.8047,.7241;1.3619,-.7196,-1.2908;-.7015,-1.5043,-.6518;.1864,.3245,.5106;.9978,.8127,.9007;-.3956,.9914,-.0241;2.9454,1.2025,.7923;-4.3813,1.2428,-.792;-2.3039,-1.4313,.292;-1.2638,1.9839,-.7343;-2.209,1.7502,-.5439;3.8288,.5208,-.5786;3.0934,-.0043,-.9355;-1.1555,1.8928,-1.6899;4.487,-.1285,-.3001;-3.7738,1.2749,-.0425;-3.6314,.3363,.2181;2.2569,1.5318,1.4176;2.502,1.1845,2.2852;-3.1853,-1.3176,.6847;-3.0386,-1.3619,1.6381; 1.1940726 0.4927425 0.4194763 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= 5.28D-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 -783.593011561166 -783.627062245344 -0.034050684178 -783.627221853504 -0.000159608160 -783.627378768834 -0.000156915330 -783.627388330678 -0.000009561844 -783.627389157442 -0.000000826764 -783.627389189514 -0.000000032072 -783.627389198884 -0.000000009370 -783.627389198924 -0.000000000040 -783.627389198978 -0.000000000055 -783.627389199 10 7.809470204199e+02 -3.174172396646e+03 9.521367790764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2422.300S Wed Oct 12 21:32:02 2022 -24.65638 -24.65269 -24.64841 -19.16407 -19.13749 -19.13629 -19.13457 -19.13274 -19.12643 -6.86330 -1.20831 -1.16664 -1.16239 -1.06446 -1.02987 -1.02601 -1.01981 -1.01423 -1.00560 -0.59433 -0.58371 -0.55044 -0.54622 -0.54364 -0.53703 -0.53166 -0.52513 -0.51054 -0.49949 -0.44282 -0.43244 -0.42834 -0.42190 -0.41632 -0.40954 -0.40613 -0.39626 -0.39443 -0.38621 -0.37859 -0.36925 -0.34382 -0.33588 -0.33080 -0.32992 -0.32552 -0.00628 0.01323 0.02646 0.03017 0.06117 0.06960 0.08118 0.10041 0.11129 0.11676 0.12018 0.13270 0.13618 0.14337 0.14662 0.15509 0.15980 0.16424 0.17213 0.17348 0.18108 0.18936 0.19628 0.19994 0.20926 0.21094 0.22700 0.23162 0.23428 0.23731 0.25037 0.25307 0.25608 0.26072 0.26346 0.26806 0.27608 0.28118 0.28511 0.28890 0.30148 0.30629 0.31878 0.32004 0.33537 0.34616 0.35709 0.36898 0.37129 0.39092 0.40220 0.40811 0.41522 0.43770 0.44799 0.45593 0.46454 0.48664 0.49386 0.50205 0.51438 0.52080 0.52127 0.53197 0.53914 0.54676 0.56777 0.57564 0.58659 0.59802 0.60516 0.61261 0.63182 0.63672 0.64756 0.66326 0.66843 0.67875 0.68723 0.69477 0.70891 0.71865 0.73553 0.74021 0.74629 0.78895 0.79429 0.80865 0.81375 0.82425 0.82834 0.84074 0.84666 0.85458 0.87271 0.88177 0.89957 0.91670 0.92558 0.93272 0.94760 0.95220 0.96772 0.97573 0.98134 0.99270 1.00144 1.00723 1.01428 1.02778 1.03115 1.03737 1.05230 1.06402 1.07241 1.08714 1.09914 1.10722 1.11375 1.12639 1.13039 1.13403 1.14656 1.17128 1.17502 1.18478 1.19395 1.21725 1.21774 1.22882 1.23149 1.24226 1.24713 1.25915 1.26929 1.27283 1.27828 1.30148 1.30464 1.31832 1.32779 1.33906 1.34769 1.36548 1.37452 1.37785 1.38153 1.39600 1.40070 1.42286 1.43467 1.44247 1.46089 1.47761 1.49084 1.50889 1.51879 1.52799 1.54895 1.54907 1.57714 1.58285 1.58758 1.59518 1.60216 1.62667 1.63847 1.65227 1.65822 1.66677 1.67031 1.69531 1.72081 1.73317 1.75663 1.78094 1.78934 1.80348 1.82078 1.84824 1.87054 1.88876 1.92272 1.93331 2.00578 2.03142 2.06646 2.07817 2.12099 2.17336 2.19831 2.21245 2.24164 2.27275 2.28653 2.30452 2.31541 2.32759 2.40617 2.51543 2.56778 2.61308 2.65544 2.68047 2.70723 2.71571 2.73492 2.77508 2.79364 2.79405 2.79938 2.80633 2.82714 2.85554 2.86235 2.87940 2.96935 3.08536 3.10490 3.11801 3.13895 3.14992 3.16901 3.18186 3.19882 3.23270 3.25204 3.28546 3.30186 3.30788 3.31792 3.32932 3.34144 3.37978 3.38542 3.39805 3.43320 3.44036 3.44790 3.45634 3.47282 3.49423 3.49995 3.52018 3.53373 3.53795 3.59609 3.61370 3.64649 3.68518 3.71379 3.74271 3.77963 3.80319 3.81823 3.84499 4.00429 4.01694 4.02242 4.03579 4.05080 4.05535 4.12528 4.13731 4.14725 4.16843 4.20653 4.25830 4.26960 4.28377 4.29489 4.30973 4.34681 4.35905 4.36846 4.61387 4.61791 4.62189 4.63289 4.63564 4.64914 4.67166 4.67757 4.69732 4.71275 4.72181 4.72338 4.75202 4.76440 4.78268 4.80645 4.82222 4.84019 4.84690 4.85723 4.87163 4.89032 4.94807 4.95895 4.96317 4.98827 5.01691 5.03158 5.03736 5.05636 5.07042 5.07765 5.10204 5.12259 5.14283 5.14817 5.16221 5.17135 5.18621 5.20199 5.23618 5.26583 5.27408 5.27903 5.28646 5.30320 5.30586 5.31986 5.35384 5.36566 5.37124 5.40477 5.41234 5.42909 5.43710 5.45456 5.46068 5.48601 5.54863 5.56172 5.56523 5.58114 5.59390 5.59933 5.62559 5.64129 5.65788 5.69068 5.70282 5.71845 5.72770 5.75134 5.75881 5.79624 5.80403 5.80799 5.87433 5.90920 5.94896 6.07393 6.37459 6.42469 6.47251 6.50132 6.53899 6.58778 6.63652 6.64457 6.65196 6.65307 6.69043 6.70916 6.72170 6.73629 6.77632 6.78681 6.86073 6.89780 6.91274 6.93750 6.93973 6.95285 6.96674 6.99093 7.00082 7.00826 7.02608 7.02826 7.05426 7.08413 7.10252 7.14251 7.17491 7.21928 7.34383 7.37368 7.39017 7.43169 7.46762 7.65104 8.03925 8.04456 14.35871 14.37496 14.38385 14.38455 14.39069 14.40212 14.40441 14.41610 14.42016 14.42323 14.43322 14.43985 14.44493 14.45155 14.45920 14.46403 14.48670 14.58093 14.66463 14.66681 14.66934 14.67806 14.68201 14.77701 14.94552 15.03711 15.04435 15.05986 15.07548 15.08044 16.00563 19.32798 19.34342 19.35611 19.36520 19.36941 19.38000 19.39728 19.40743 19.44684 19.46031 19.47765 19.57139 19.58213 19.61013 19.63829 50.00054 50.00925 50.01757 50.02935 50.03614 50.11193 66.98243 67.05892 67.07767 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 1.294640 -0.445793 -0.499997 -0.473176 -1.205966 0.697914 0.700098 0.493223 0.295041 0.396064 -0.812732 0.523677 -0.694822 0.382058 0.290339 0.290599 -0.799127 0.493356 -0.800834 0.291190 -0.703198 0.287444 -0.00000 0.4455 1.4615 1.1868 1.9347 -47.0498 -77.2445 -51.1323 -5.1636 12.2329 -5.8552 11.4258 -18.7690 7.3432 -5.1636 12.2329 -5.8552 47.1795 -15.1987 16.4342 -0.6354 -16.9215 2.1922 -12.3632 8.7259 -10.3458 27.2547 -1686.0016 -772.6401 -226.7202 -172.6113 214.1436 -13.0981 -19.3801 45.5592 -18.1007 -542.2001 -309.9933 -149.0639 -33.7614 4.4336 8.8222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6273892 RMSD=2.686e-09 Dipole=-0.1147849,0.3882617,-0.644556 Quadrupole=6.6670489,5.2378087,-11.9048576,9.1265623,-8.2311799,-2.6265902 PG=C01 [X(B1F3H12O6)] 0 0.9578858511 -0.0398678182 0.6265066568 0 1.897812263 0.9295356486 0.9713085392 0 1.6133512474 -1.205617008 0.1653985105 0 0.1431165758 -0.3763334023 1.7250831411 0 0.0734373879 0.5216527815 -0.4366751851 0 0.5632512281 0.8112284325 -1.2881961613 0 -0.7469537921 -0.0556689205 -0.6877000638 0 2.1094465663 0.5595704115 -2.5139903583 0 -4.3893787232 -0.643086065 1.023116276 0 -1.3183418506 0.6333102203 2.2804970558 0 -1.9703876851 -0.829891435 -1.0709675647 0 -2.7013665033 -0.5660168531 -0.4542502501 0 3.2191291826 -0.7672597553 -2.1499070614 0 2.8134986661 -1.0234881942 -1.3050969042 0 -1.8244978566 -1.7730227624 -0.9210015044 0 4.1010086281 -0.449956023 -1.9173236881 0 -3.8718845334 0.0658237926 0.6211794343 0 -3.3129370541 0.4248309355 1.3477359807 0 1.3417276899 1.1772772279 -2.5647452725 0 1.7127984732 2.0653936358 -2.4811975041 0 -2.1552313054 1.0548400473 2.5372044703 0 -2.0124441855 1.9983347632 2.3890095055