Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization basicity/ CONF113 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1754;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141943/Gau-18636.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141943/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF113 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3987 1.3872 1.4313 1.4593 1.6565 1.3687 0.9648 1.0732 0.9874 0.965 0.9649 0.965 1.0359 1.0381 1.4799 1.0394 0.9688 1.4676 1.4755 0.965 0.9658 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.6191 108.0388 111.964 108.7813 108.6653 108.7051 124.2811 123.1813 113.7614 110.2615 109.3659 106.2173 109.5987 108.8398 108.5084 107.5596 108.5615 104.849 107.8702 107.8336 104.7297 103.9385 108.8254 104.6584 107.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.911 182.1233 178.8523 175.9408 176.0525 176.5693 179.222 177.93 178.3168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -45.3083 74.8199 -167.0141 87.4171 -50.3129 -35.0645 -172.7945 -153.3039 68.9661 -89.0532 28.3862 55.3114 -62.2413 -164.1826 78.2646 -37.1413 -150.1095 -153.7331 93.2987 -106.3711 3.9998 11.1558 121.5267 -133.8896 -21.0473 -16.3399 96.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 642.9523491637 23 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= 298 RedAO= T EigKep= 2.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 61 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00006 0.00127 0.00201 0.00275 0.00671 0.00950 0.01549 0.01782 0.02026 0.02622 0.02997 0.03193 0.03450 0.03732 0.04115 0.04517 0.04622 0.05189 0.05481 0.06095 0.06325 0.06896 0.07143 0.08135 0.09024 0.09539 0.10759 0.10899 0.11102 0.11484 0.12427 0.12861 0.13841 0.14282 0.15028 0.15899 0.16163 0.16678 0.16954 0.17927 0.21273 0.26121 0.28203 0.33104 0.35711 0.39839 0.40316 0.41164 0.41900 0.45317 0.49972 0.51207 0.53648 0.54170 0.54423 0.54505 0.54700 0.54918 0.55451 0.70141 1.08329 1.33306 -5.07254331e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.69085 2.67287 2.70891 2.73321 3.24869 2.73128 1.82552 1.99230 1.86361 1.82719 1.82818 1.82706 1.94571 1.95350 2.87026 1.95547 1.83460 2.85958 2.86303 1.82792 1.84115 1.83980 1.89740 1.87940 1.95762 1.89032 1.90267 1.93492 1.98857 2.03899 1.96327 1.92565 1.88467 1.83600 1.89424 1.83434 1.89288 1.89421 1.93655 1.83751 1.93973 1.93803 1.84329 1.76185 1.94826 1.84286 1.74722 3.03967 2.85651 3.13095 2.97793 3.01227 3.10239 3.18703 3.10450 3.05109 3.08708 -1.20676 0.84222 2.92896 1.16837 -1.08493 -0.93390 3.09599 -3.01322 1.01667 -1.22623 0.72433 0.46234 -1.55101 2.74999 0.73664 -0.31982 -2.36830 -2.29456 1.94015 -2.17106 -0.23808 -0.18191 1.75106 -1.99147 -0.06648 0.00932 1.93431 0.00005 -0.00006 -0.00007 -0.00003 -0.00002 -0.00009 -0.00002 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00007 -0.00003 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00006 -0.00015 0.00004 0.00007 0.00004 -0.00000 -0.00003 -0.00005 -0.00001 0.00004 -0.00003 -0.00000 0.00002 0.00005 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00006 0.00007 -0.00002 -0.00003 -0.00002 0.00007 -0.00000 0.00015 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00026 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00009 0.00008 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00013 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00009 0.00002 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 -0.00000 -0.00008 0.00006 0.00016 0.00012 0.00002 -0.00001 -0.00004 -0.00002 -0.00027 -0.00003 0.00000 0.00025 0.00024 0.00024 0.00047 0.00032 0.00045 0.00030 0.00047 0.00033 -0.00016 -0.00016 -0.00030 -0.00033 -0.00014 -0.00017 0.00003 -0.00015 0.00006 -0.00012 0.00027 0.00022 0.00025 0.00020 0.00005 0.00001 0.00009 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00026 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00009 0.00008 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00013 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00009 0.00003 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 -0.00000 -0.00008 0.00006 0.00016 0.00012 0.00002 -0.00001 -0.00004 -0.00002 -0.00027 -0.00003 0.00000 0.00025 0.00024 0.00024 0.00047 0.00032 0.00045 0.00030 0.00047 0.00033 -0.00016 -0.00016 -0.00030 -0.00033 -0.00014 -0.00017 0.00003 -0.00015 0.00006 -0.00012 0.00027 0.00022 0.00025 0.00020 0.00005 0.00001 0.00009 0.00005 2.69083 2.67289 2.70894 2.73318 3.24843 2.73129 1.82552 1.99228 1.86363 1.82719 1.82817 1.82706 1.94570 1.95348 2.87029 1.95551 1.83460 2.85949 2.86311 1.82792 1.84114 1.83980 1.89741 1.87940 1.95763 1.89029 1.90268 1.93492 1.98861 2.03913 1.96329 1.92565 1.88467 1.83597 1.89422 1.83435 1.89290 1.89421 1.93664 1.83753 1.93979 1.93798 1.84328 1.76183 1.94824 1.84285 1.74714 3.03974 2.85667 3.13108 2.97795 3.01227 3.10236 3.18701 3.10422 3.05105 3.08708 -1.20651 0.84246 2.92920 1.16883 -1.08461 -0.93345 3.09629 -3.01275 1.01699 -1.22639 0.72417 0.46204 -1.55134 2.74985 0.73647 -0.31979 -2.36845 -2.29450 1.94003 -2.17079 -0.23786 -0.18166 1.75127 -1.99143 -0.06647 0.00941 1.93436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000040 0.001216 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.374560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4239 1.4144 1.4335 1.4464 1.7191 1.4453 0.966 1.0543 0.9862 0.9669 0.9674 0.9668 1.0296 1.0337 1.5189 1.0348 0.9708 1.5132 1.5151 0.9673 0.9743 0.9736 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.713 107.6819 112.1634 108.3072 109.015 110.8627 113.9367 116.8256 112.4872 110.3319 107.9836 105.1948 108.5321 105.1 108.4542 108.5305 110.9564 105.2814 111.1383 111.0407 105.6128 100.9465 111.627 105.5878 100.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 20 3 1 1 22 20 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.1603 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 163.6661 179.3904 170.6227 172.5906 177.754 182.6033 177.8746 174.8144 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -69.1421 48.2556 167.8173 66.9425 -62.1619 -53.5084 177.3872 -172.6449 58.2507 -70.2579 41.501 26.4902 -88.8661 157.5628 42.2065 -18.3243 -135.6934 -131.4685 111.1623 -124.3925 -13.641 -10.4229 100.3286 -114.103 -3.8091 0.5341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188500665 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1755;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; 0.000000 1.398701 0.000000 1.387215 2.290698 0.000000 1.431255 2.290126 2.291576 0.000000 1.459268 2.369104 2.312911 2.348949 0.000000 2.487765 3.212785 2.758563 3.611025 1.368692 0.000000 2.731890 2.984489 3.249315 1.656487 3.936052 5.158028 0.000000 4.460405 3.604751 4.654868 4.419731 5.822659 6.698379 3.405097 0.000000 5.209472 5.708159 4.858884 4.339475 6.424220 7.369955 3.234386 4.822074 0.000000 5.081660 5.853224 4.196763 6.148781 4.683572 3.627168 7.387069 8.494848 8.332904 0.000000 3.610903 3.614427 4.035157 2.636691 4.872701 6.078401 0.987439 2.966833 2.975542 8.203797 0.000000 4.112208 4.254291 4.208127 3.197389 5.431139 6.545179 1.651175 3.205644 2.007566 8.249734 1.035855 0.000000 3.476602 4.112950 3.477907 4.642482 2.440510 1.073150 6.166204 7.526500 8.194174 2.974748 7.076196 7.486894 0.000000 3.731004 4.531545 3.349866 4.845068 2.935350 1.718237 6.307641 7.716057 7.946242 1.999805 7.210113 7.482947 1.039377 0.000000 3.650375 3.262347 4.108235 3.015889 4.977622 6.119588 1.620245 1.995100 3.670056 8.287468 1.038080 1.694692 7.092387 7.290587 0.000000 3.772353 4.097732 3.758000 5.081700 2.925770 1.658363 6.502440 7.421037 8.600821 3.155768 7.354004 7.785225 0.968751 1.620600 7.234866 0.000000 5.151175 5.412083 4.889595 4.346704 6.475505 7.457435 3.009177 4.004555 0.964924 8.589282 2.515290 1.479904 8.310752 8.138939 3.020476 8.625400 0.000000 5.982490 6.170476 5.816796 5.082050 7.296985 8.335666 3.616725 4.399102 1.529539 9.551860 2.945719 1.999430 9.216825 9.073937 3.430857 9.533170 0.964970 0.000000 4.084894 3.197780 4.555418 3.907563 5.373956 6.370466 2.908912 0.965030 4.902434 8.545109 2.511762 3.045923 7.271501 7.557928 1.475469 7.218390 4.143632 4.519385 0.000000 3.436403 2.361685 4.006397 3.530978 4.643361 5.571238 2.950478 1.529023 5.332944 7.869918 2.874684 3.512621 6.447919 6.797233 1.948380 6.344087 4.679708 5.188829 0.965760 0.000000 4.470442 5.404016 3.676778 5.432085 3.981568 3.014775 6.748518 8.194801 7.787954 0.964998 7.611205 7.690412 2.506555 1.467643 7.779193 2.964321 8.090968 9.043659 8.160628 7.501303 0.000000 4.014842 4.999837 3.021155 4.885986 3.821901 3.135137 6.068584 7.521174 6.886266 1.528031 6.890451 6.885998 2.933115 1.979115 7.087459 3.387128 7.199620 8.154376 7.534421 6.948471 0.965466 0.000000 2.048123 2.573291 3.172176 2.660918 0.964779 1.928392 4.180216 6.045299 6.958930 5.492686 5.079457 5.778449 2.919973 3.622541 5.143739 3.320532 6.957696 7.713840 5.472659 4.718318 4.802940 4.734389 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4696,-.4764,.2954;-.0329,-1.5312,-.4735;.7262,.6298,-.5012;-.5209,-.1249,1.2669;1.6978,-.8455,.9918;2.9413,-.7228,.4333;-2.133,.0567,.932;-3.2738,-1.2053,-2.0177;-3.4385,2.9667,.3947;4.6169,1.8886,-1.4453;-3.086,.0255,.6752;-3.383,.9606,.3431;3.9359,-.5893,.0531;4.0573,.4039,-.228;-3.1544,-.6584,-.1028;4.0365,-1.1327,-.7426;-3.8624,2.2778,-.1315;-4.801,2.3459,.0821;-3.1488,-1.667,-1.1796;-2.2343,-1.9765,-1.2038;4.2035,1.8222,-.5759;3.314,2.1762,-.7006;1.6323,-1.6732,1.4832; 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0.000000 1.423937 0.000000 1.414423 2.306625 0.000000 1.433496 2.307047 2.308521 0.000000 1.446352 2.381897 2.329293 2.371413 0.000000 2.463264 3.002931 2.819761 3.700302 1.445332 0.000000 2.647650 3.059893 2.845087 1.719133 3.930507 5.086486 0.000000 4.096293 3.319396 3.897112 4.368452 5.445333 5.905399 3.510251 0.000000 4.559762 5.322917 3.620710 4.224298 5.607647 6.328814 3.229677 4.796264 0.000000 4.160663 4.162853 3.340755 5.481409 4.356867 3.501961 5.951117 5.037992 5.965447 0.000000 3.419611 3.592031 3.387864 2.679262 4.787679 5.837868 0.986179 3.054725 3.039569 6.217733 0.000000 3.750751 4.108820 3.321441 3.180988 5.086525 6.019721 1.630849 3.294564 2.072196 6.017441 1.029623 0.000000 3.373813 3.738693 3.451401 4.686883 2.495985 1.054279 5.964340 6.376848 6.910266 3.069457 6.645641 6.747602 0.000000 3.374525 3.710772 3.055719 4.747933 2.890005 1.658522 5.781779 5.879075 6.362654 2.074385 6.351633 6.331378 1.034792 0.000000 3.350654 3.125864 3.356143 2.953752 4.786072 5.692073 1.604865 2.069342 3.641603 5.792160 1.033749 1.674919 6.428889 6.095538 0.000000 3.801696 3.828020 4.056118 5.141150 2.986354 1.643774 6.413847 6.480253 7.614811 3.321419 7.064866 7.258498 0.970828 1.628449 6.731535 0.000000 4.622781 5.140300 3.760114 4.287869 5.836252 6.568119 3.009945 4.075883 0.967429 6.002505 2.548047 1.518878 7.154273 6.580003 3.020040 7.767636 0.000000 5.521819 6.002105 4.718477 5.056100 6.745268 7.522090 3.636717 4.644196 1.537808 6.910218 3.038426 2.074199 8.119626 7.543863 3.566308 8.732928 0.967295 0.000000 3.618358 2.802824 3.720524 3.700343 4.984252 5.630306 2.888977 0.966905 4.821947 5.372320 2.542753 3.064689 6.232065 5.875686 1.515051 6.333262 4.159269 4.743649 0.000000 2.857139 1.872023 3.120188 3.201134 4.142519 4.723856 2.863698 1.546360 4.980212 4.730525 2.844640 3.383692 5.324680 5.033125 1.950699 5.390090 4.471276 5.190083 0.974293 0.000000 3.685779 4.001950 2.808480 4.977973 3.732425 2.897947 5.591729 5.288158 5.542927 0.966840 5.969411 5.745674 2.537296 1.513224 5.690685 3.051286 5.717473 6.651100 5.499919 4.821518 0.000000 2.931425 3.339814 1.893428 4.140003 3.266335 2.810318 4.639487 4.544571 4.668213 1.545483 5.005006 4.778553 2.813122 1.937740 4.765981 3.388236 4.813695 5.761635 4.703251 4.065690 0.973579 0.000000 2.023348 2.640659 3.186352 2.597034 0.966022 1.998109 4.268360 5.886520 6.331288 5.160122 5.166263 5.615008 3.007460 3.604387 5.158288 3.286866 6.521588 7.395093 5.309717 4.456548 4.598607 4.177334 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5041,-.7802,.433;.4138,-1.2806,-.8971;.3008,.6193,.4061;-.5549,-1.3746,1.1946;1.7898,-1.0582,1.0343;2.9352,-.3846,.4657;-2.1238,-.8286,.7519;-2.0665,.071,-2.6406;-2.7158,2.2335,1.591;2.3077,2.3545,-1.6241;-2.8976,-.486,.2456;-3.0179,.5086,.4831;3.7095,.2038,.0584;3.2405,1.0503,-.3081;-2.6232,-.5556,-.7486;4.1023,-.2785,-.6869;-3.1808,1.9895,.7785;-4.1082,2.2133,.9386;-2.0449,-.7529,-2.135;-1.1062,-.9063,-1.9238;2.346,2.2165,-.6679;1.4787,1.849,-.4217;1.9631,-2.0051,1.1147; 1.1079448 0.5002787 0.4533364 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -1.33366947e-01 1.35286147e+00 -1.72212646e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.003734975 -0.002373028 -0.006477299 0.006773556 -0.005609417 0.003863027 -0.005315437 0.004002843 0.006839597 0.004198443 0.005091980 -0.003759557 -0.000531959 -0.000446764 -0.001788195 0.000370899 0.000712977 -0.000104400 0.000363833 -0.000020762 0.000274365 0.000568090 0.000208356 0.003046280 -0.002415920 0.001899367 -0.000453374 -0.002440888 -0.000965846 0.002071507 0.000475647 0.000246314 -0.000794600 0.000126823 -0.002069092 -0.001274816 -0.002052979 -0.001418645 0.000935683 0.001097517 -0.001435036 -0.001709981 -0.000668601 0.001551792 -0.001402775 0.000127697 -0.001132129 0.000347355 -0.000510154 -0.000447331 0.001232700 0.002659128 0.001627670 0.000803824 0.002147520 -0.000544671 -0.000105419 -0.003367178 -0.002731489 -0.001274281 -0.001092145 0.001319160 -0.000262853 0.002073142 0.002430221 0.000309024 0.001147941 0.000103529 -0.000315812 0.006839597 0.002456481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017100770147 -784.017102599532 -0.000001829385 -784.017102608622 -0.000000009091 -784.017102616726 -0.000000008103 -784.017102617107 -0.000000000382 -784.017102617081 0.000000000026 -784.017102617 6 7.814071610239e+02 -3.204210696078e+03 9.594152480937e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT25197.200S Wed Jun 28 21:19:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.066122 -0.443005 -0.467468 -0.487971 -0.873512 0.634323 0.390388 0.328312 0.343067 0.336780 -0.683039 0.569452 -0.665744 0.549123 0.533359 0.364343 -0.640391 0.347046 -0.606479 0.348601 -0.615577 0.340598 0.331674 1.00000 -24.65914 -24.65571 -24.65314 -19.19729 -19.19362 -19.15725 -19.15252 -19.15117 -19.13930 -6.86890 -1.21102 -1.16876 -1.16517 -1.09858 -1.09686 -1.04383 -1.03951 -1.03673 -1.02511 -0.59979 -0.59671 -0.58901 -0.58204 -0.58101 -0.55814 -0.55610 -0.55353 -0.53865 -0.51261 -0.50702 -0.45696 -0.44574 -0.43787 -0.42836 -0.42512 -0.42221 -0.41500 -0.40880 -0.40138 -0.39859 -0.38250 -0.37710 -0.35575 -0.35002 -0.34793 -0.33947 -0.01074 0.01021 0.02040 0.02691 0.05538 0.06988 0.07565 0.09373 0.11096 0.11704 0.12218 0.12603 0.13451 0.13518 0.14541 0.14879 0.15702 0.16694 0.16748 0.17159 0.17610 0.18255 0.18597 0.19021 0.19960 0.20642 0.21243 0.21873 0.22640 0.22953 0.24336 0.24907 0.25023 0.25693 0.26689 0.27387 0.27916 0.28320 0.28384 0.29354 0.29747 0.31436 0.32030 0.32871 0.33941 0.34274 0.36124 0.37022 0.39586 0.41009 0.42296 0.44770 0.45423 0.46570 0.47688 0.48833 0.49237 0.49672 0.50122 0.50723 0.50975 0.52482 0.53688 0.54078 0.54655 0.56428 0.57103 0.59568 0.61101 0.63531 0.63958 0.65430 0.67335 0.73496 0.88584 0.91736 0.92270 0.93961 0.94631 0.94959 0.95694 0.97759 0.98652 0.99468 1.00688 1.01700 1.03250 1.03462 1.04147 1.05622 1.07992 1.08426 1.09843 1.15420 1.17351 1.18386 1.20717 1.22449 1.24947 1.25620 1.27396 1.28458 1.30327 1.33916 1.35126 1.35722 1.36412 1.37167 1.38407 1.38892 1.40382 1.41420 1.42968 1.44253 1.44734 1.45701 1.46888 1.49205 1.49584 1.52057 1.56153 1.57198 1.58168 1.59451 1.60704 1.61529 1.62392 1.63648 1.67147 1.68739 1.73995 1.76019 1.79128 1.81193 1.83730 1.84860 1.90889 1.92293 1.96514 1.98493 1.99597 2.00632 2.02540 2.04177 2.05482 2.12313 2.17576 2.18613 2.19384 2.23752 2.25232 2.27716 2.29900 2.35304 2.37334 2.40838 2.45881 2.55628 2.56664 2.59982 2.62352 2.63264 2.64752 2.68284 2.69141 2.71392 2.76285 2.77562 2.79003 2.83420 3.09009 3.10356 3.11642 3.12355 3.12939 3.14946 3.17941 3.19429 3.21381 3.25046 3.25790 3.27982 3.28688 3.29009 3.31333 3.32148 3.48593 3.49572 3.50288 3.65134 3.65755 3.67660 3.76715 3.77554 3.79516 3.80114 3.81557 3.82264 3.83312 3.84667 3.85829 3.86296 3.86798 3.87820 3.88547 3.90634 3.91567 3.94288 3.95507 4.08404 4.20846 4.21977 4.35686 4.64066 4.65057 4.94984 4.95300 4.96432 5.00488 5.10749 5.12067 5.26288 5.33256 5.35039 5.37632 5.52075 5.58363 5.59588 5.60362 5.64578 5.67037 5.74063 5.75974 6.28434 6.31808 6.37951 6.41177 6.46686 6.50971 6.57908 6.58984 6.63227 14.52740 49.83582 49.83780 49.86798 49.88052 49.89417 49.93118 66.81922 66.82865 66.84805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.990297 -0.455309 -0.447681 -0.458026 -0.777246 0.578057 0.376207 0.330007 0.343168 0.332137 -0.612004 0.546742 -0.598519 0.525851 0.526492 0.369494 -0.654598 0.353077 -0.633171 0.330374 -0.635274 0.338024 0.331899 1.00000 1.68326901e-01 1.58917828e+00 -1.16267349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4278 4.0393 -2.9552 5.0232 -3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392 30.9044 -17.6182 -13.2862 -21.5594 -18.3193 -3.5392 -2.7429 2.7568 -20.1373 -9.7155 41.0211 -8.1889 -9.5780 34.9484 12.8861 -30.6939 -1055.4453 -605.0044 -355.7205 -341.5150 -283.1439 -112.9169 -7.2281 -44.8003 -26.0784 -291.6137 -277.6401 -129.2469 24.9763 -74.1790 -42.8308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171026 5.102E-9 4.858E-5 -1.4020719,9.457342,-8.0552701,27.1820237,2.0543829,5.1634482 C01 [X(B1F3H13O6)] -0.7773407 0.3471796 1.7834907 -0.000047763 0.000046154 -0.000046503 0.000024036 -0.000025407 0.000007017 0.000007480 -0.000037263 -0.000032096 -0.000042133 0.000008941 0.000067796 -0.000101503 -0.000010560 0.000001279 0.000111626 0.000066170 -0.000017461 -0.000017011 -0.000032636 -0.000031130 0.000038960 -0.000057873 -0.000041307 0.000023073 -0.000011227 0.000020285 0.000041731 -0.000021075 0.000020318 -0.000049333 0.000102675 -0.000141150 0.000031166 -0.000046272 0.000123095 -0.000079591 -0.000012549 0.000111811 -0.000009402 -0.000028357 -0.000018983 0.000003975 -0.000086932 0.000019263 0.000021451 0.000007603 0.000000849 0.000025661 0.000000504 0.000005479 -0.000024190 -0.000005360 -0.000023543 0.000007033 0.000091091 -0.000056965 0.000016277 -0.000008300 -0.000034967 0.000027332 -0.000006301 0.000032621 0.000003217 -0.000009447 0.000053016 -0.000012090 0.000076420 -0.000018723 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4803,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization basicity/ CONF113 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4802,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; Optimization basicity/ CONF113 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/basicity/water/CONF113/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4239 1.4144 1.4335 1.4464 1.7191 1.4453 0.966 1.0543 0.9862 0.9669 0.9674 0.9668 1.0296 1.0337 1.5189 1.0348 0.9708 1.5132 1.5151 0.9673 0.9743 0.9736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.713 107.6819 112.1634 108.3072 109.015 110.8627 113.9367 116.8256 112.4872 110.3319 107.9836 105.1948 108.5321 105.1 108.4542 108.5305 110.9564 105.2814 111.1383 111.0407 105.6128 100.9465 111.627 105.5878 100.1083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.1603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.6661 179.3904 170.6227 172.5906 177.754 182.6033 177.8746 174.8144 176.8767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -69.1421 48.2556 167.8173 66.9425 -62.1619 -53.5084 177.3872 -172.6449 58.2507 -70.2579 41.501 26.4902 -88.8661 157.5628 42.2065 -18.3243 -135.6934 -131.4685 111.1623 -124.3925 -13.641 -10.4229 100.3286 -114.103 -3.8091 0.5341 110.828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00121 0.00146 0.00248 0.00392 0.00610 0.00820 0.00923 0.01087 0.01120 0.01388 0.01426 0.01982 0.02173 0.02238 0.02468 0.02658 0.02693 0.02782 0.02928 0.03173 0.03511 0.03629 0.03820 0.04013 0.04218 0.04601 0.04684 0.05139 0.05261 0.05501 0.07416 0.07630 0.07925 0.08359 0.08696 0.08879 0.08978 0.09253 0.09857 0.10249 0.13863 0.16875 0.19209 0.24413 0.25634 0.29173 0.30883 0.34341 0.34364 0.35640 0.38625 0.44167 0.48308 0.48806 0.50913 0.52017 0.52154 0.52161 0.52211 0.52223 0.78234 0.80759 Angle between quadratic step and forces= 68.63 degrees. 1 2 3 0.00692635 0.00004201 0.00000000 0.00001350 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.69085 2.67287 2.70891 2.73321 3.24869 2.73128 1.82552 1.99230 1.86361 1.82719 1.82818 1.82706 1.94571 1.95350 2.87026 1.95547 1.83460 2.85958 2.86303 1.82792 1.84115 1.83980 1.89740 1.87940 1.95762 1.89032 1.90267 1.93492 1.98857 2.03899 1.96327 1.92565 1.88467 1.83600 1.89424 1.83434 1.89288 1.89421 1.93655 1.83751 1.93973 1.93803 1.84329 1.76185 1.94826 1.84286 1.74722 3.03967 2.85651 3.13095 2.97793 3.01227 3.10239 3.18703 3.10450 3.05109 3.08708 -1.20676 0.84222 2.92896 1.16837 -1.08493 -0.93390 3.09599 -3.01322 1.01667 -1.22623 0.72433 0.46234 -1.55101 2.74999 0.73664 -0.31982 -2.36830 -2.29456 1.94015 -2.17106 -0.23808 -0.18191 1.75106 -1.99147 -0.06648 0.00932 1.93431 0.00005 -0.00006 -0.00007 -0.00003 -0.00002 -0.00009 -0.00002 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00007 -0.00003 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00006 -0.00015 0.00004 0.00007 0.00004 -0.00000 -0.00003 -0.00005 -0.00001 0.00004 -0.00003 -0.00000 0.00002 0.00005 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00006 0.00007 -0.00002 -0.00003 -0.00002 0.00007 -0.00000 0.00015 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00027 -0.00071 0.00038 0.00048 -0.00585 -0.00001 0.00216 -0.00009 -0.00005 0.00001 -0.00001 -0.00016 0.00088 0.00047 -0.00109 -0.00002 0.00373 -0.00369 -0.00003 0.00002 -0.00006 -0.00026 0.00011 -0.00003 0.00036 -0.00019 0.00003 0.00050 -0.00288 0.00004 0.00117 0.00028 -0.00034 0.00001 0.00004 0.00006 -0.00034 -0.00273 -0.00041 -0.00022 0.00241 0.00024 0.00167 -0.00059 -0.00041 -0.00052 -0.00022 -0.00188 -0.00075 -0.00030 0.00004 -0.00027 -0.00064 0.00476 0.00014 0.00005 -0.00393 -0.00398 -0.00397 -0.00943 -0.00847 -0.00896 -0.00799 -0.00930 -0.00833 0.00198 0.00156 0.00621 0.00655 0.00495 0.00529 0.00117 0.00464 0.00116 0.00462 -0.00221 -0.00033 -0.00204 -0.00016 0.00103 -0.00002 0.00074 -0.00031 0.00019 -0.00027 -0.00071 0.00038 0.00048 -0.00585 -0.00001 0.00216 -0.00009 -0.00005 0.00001 -0.00001 -0.00016 0.00088 0.00047 -0.00109 -0.00002 0.00373 -0.00369 -0.00003 0.00002 -0.00006 -0.00026 0.00011 -0.00003 0.00036 -0.00019 0.00003 0.00050 -0.00288 0.00004 0.00117 0.00028 -0.00034 0.00001 0.00004 0.00006 -0.00034 -0.00273 -0.00041 -0.00023 0.00241 0.00024 0.00166 -0.00059 -0.00041 -0.00052 -0.00022 -0.00188 -0.00075 -0.00030 0.00004 -0.00027 -0.00064 0.00476 0.00014 0.00005 -0.00393 -0.00398 -0.00397 -0.00943 -0.00847 -0.00896 -0.00799 -0.00930 -0.00833 0.00198 0.00156 0.00621 0.00655 0.00495 0.00529 0.00117 0.00464 0.00116 0.00462 -0.00222 -0.00033 -0.00205 -0.00016 0.00103 -0.00002 0.00074 -0.00031 2.69104 2.67260 2.70820 2.73359 3.24917 2.72543 1.82551 1.99446 1.86352 1.82714 1.82819 1.82705 1.94554 1.95438 2.87073 1.95438 1.83458 2.86331 2.85934 1.82789 1.84116 1.83974 1.89714 1.87951 1.95759 1.89068 1.90248 1.93495 1.98907 2.03611 1.96331 1.92683 1.88494 1.83566 1.89426 1.83438 1.89294 1.89387 1.93382 1.83710 1.93950 1.94043 1.84353 1.76351 1.94767 1.84245 1.74670 3.03945 2.85463 3.13020 2.97762 3.01232 3.10213 3.18638 3.10926 3.05123 3.08713 -1.21069 0.83824 2.92499 1.15893 -1.09340 -0.94286 3.08800 -3.02252 1.00833 -1.22425 0.72589 0.46855 -1.54446 2.75494 0.74193 -0.31865 -2.36366 -2.29340 1.94477 -2.17327 -0.23841 -0.18396 1.75091 -1.99044 -0.06650 0.01006 1.93400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000040 0.022042 0.006919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922073e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.3806888117 23 23 23 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) -0.0211480503 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423937 0.000000 1.414423 2.306625 0.000000 1.433496 2.307047 2.308521 0.000000 1.446352 2.381897 2.329293 2.371413 0.000000 2.463264 3.002931 2.819761 3.700302 1.445332 0.000000 2.647650 3.059893 2.845087 1.719133 3.930507 5.086486 0.000000 4.096293 3.319396 3.897112 4.368452 5.445333 5.905399 3.510251 0.000000 4.559762 5.322917 3.620710 4.224298 5.607647 6.328814 3.229677 4.796264 0.000000 4.160663 4.162853 3.340755 5.481409 4.356867 3.501961 5.951117 5.037992 5.965447 0.000000 3.419611 3.592031 3.387864 2.679262 4.787679 5.837868 0.986179 3.054725 3.039569 6.217733 0.000000 3.750751 4.108820 3.321441 3.180988 5.086525 6.019721 1.630849 3.294564 2.072196 6.017441 1.029623 0.000000 3.373813 3.738693 3.451401 4.686883 2.495985 1.054279 5.964340 6.376848 6.910266 3.069457 6.645641 6.747602 0.000000 3.374525 3.710772 3.055719 4.747933 2.890005 1.658522 5.781779 5.879075 6.362654 2.074385 6.351633 6.331378 1.034792 0.000000 3.350654 3.125864 3.356143 2.953752 4.786072 5.692073 1.604865 2.069342 3.641603 5.792160 1.033749 1.674919 6.428889 6.095538 0.000000 3.801696 3.828020 4.056118 5.141150 2.986354 1.643774 6.413847 6.480253 7.614811 3.321419 7.064866 7.258498 0.970828 1.628449 6.731535 0.000000 4.622781 5.140300 3.760114 4.287869 5.836252 6.568119 3.009945 4.075883 0.967429 6.002505 2.548047 1.518878 7.154273 6.580003 3.020040 7.767636 0.000000 5.521819 6.002105 4.718477 5.056100 6.745268 7.522090 3.636717 4.644196 1.537808 6.910218 3.038426 2.074199 8.119626 7.543863 3.566308 8.732928 0.967295 0.000000 3.618358 2.802824 3.720524 3.700343 4.984252 5.630306 2.888977 0.966905 4.821947 5.372320 2.542753 3.064689 6.232065 5.875686 1.515051 6.333262 4.159269 4.743649 0.000000 2.857139 1.872023 3.120188 3.201134 4.142519 4.723856 2.863698 1.546360 4.980212 4.730525 2.844640 3.383692 5.324680 5.033125 1.950699 5.390090 4.471276 5.190083 0.974293 0.000000 3.685779 4.001950 2.808480 4.977973 3.732425 2.897947 5.591729 5.288158 5.542927 0.966840 5.969411 5.745674 2.537296 1.513224 5.690685 3.051286 5.717473 6.651100 5.499919 4.821518 0.000000 2.931425 3.339814 1.893428 4.140003 3.266335 2.810318 4.639487 4.544571 4.668213 1.545483 5.005006 4.778553 2.813122 1.937740 4.765981 3.388236 4.813695 5.761635 4.703251 4.065690 0.973579 0.000000 2.023348 2.640659 3.186352 2.597034 0.966022 1.998109 4.268360 5.886520 6.331288 5.160122 5.166263 5.615008 3.007460 3.604387 5.158288 3.286866 6.521588 7.395093 5.309717 4.456548 4.598607 4.177334 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5041,-.7802,.433;.4138,-1.2806,-.8971;.3008,.6193,.4061;-.5549,-1.3746,1.1946;1.7898,-1.0582,1.0343;2.9352,-.3846,.4657;-2.1238,-.8286,.7519;-2.0665,.071,-2.6406;-2.7158,2.2335,1.591;2.3077,2.3545,-1.6241;-2.8976,-.486,.2456;-3.0179,.5086,.4831;3.7095,.2038,.0584;3.2405,1.0503,-.3081;-2.6232,-.5556,-.7486;4.1023,-.2785,-.6869;-3.1808,1.9895,.7785;-4.1082,2.2133,.9386;-2.0449,-.7529,-2.135;-1.1062,-.9063,-1.9238;2.346,2.2165,-.6679;1.4787,1.849,-.4217;1.9631,-2.0051,1.1147; 1.1079448 0.5002787 0.4533364 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017102617113 -784.017102617 1 7.814071593542e+02 -3.204210695547e+03 9.594152492323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.81D+01 9.73D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.44D+00 1.45D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.92D-02 2.22D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.77D-05 9.24D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.08D-07 3.01D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.28D-10 1.15D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.09D-13 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.150 -2.155 79.454 -1.349 -1.726 76.530 75.165 -2.165 75.638 -1.252 -1.855 73.443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3331.300S Wed Jun 28 21:26:44 2023 -24.65914 -24.65571 -24.65314 -19.19729 -19.19362 -19.15725 -19.15252 -19.15117 -19.13930 -6.86890 -1.21102 -1.16876 -1.16517 -1.09858 -1.09686 -1.04383 -1.03951 -1.03673 -1.02511 -0.59979 -0.59671 -0.58901 -0.58204 -0.58101 -0.55814 -0.55610 -0.55353 -0.53865 -0.51261 -0.50702 -0.45696 -0.44574 -0.43787 -0.42836 -0.42512 -0.42221 -0.41500 -0.40880 -0.40138 -0.39859 -0.38250 -0.37710 -0.35575 -0.35002 -0.34793 -0.33947 -0.01074 0.01021 0.02040 0.02691 0.05538 0.06988 0.07565 0.09373 0.11096 0.11704 0.12218 0.12603 0.13451 0.13518 0.14541 0.14879 0.15702 0.16694 0.16748 0.17159 0.17610 0.18255 0.18597 0.19021 0.19960 0.20642 0.21243 0.21873 0.22640 0.22953 0.24336 0.24907 0.25023 0.25693 0.26689 0.27387 0.27916 0.28320 0.28384 0.29354 0.29747 0.31436 0.32030 0.32871 0.33941 0.34274 0.36124 0.37022 0.39586 0.41009 0.42296 0.44770 0.45423 0.46570 0.47688 0.48833 0.49237 0.49672 0.50122 0.50723 0.50975 0.52482 0.53688 0.54078 0.54655 0.56428 0.57103 0.59568 0.61101 0.63531 0.63958 0.65430 0.67335 0.73496 0.88584 0.91736 0.92270 0.93961 0.94631 0.94959 0.95694 0.97759 0.98652 0.99468 1.00688 1.01700 1.03250 1.03462 1.04147 1.05622 1.07992 1.08426 1.09843 1.15420 1.17351 1.18386 1.20717 1.22449 1.24947 1.25620 1.27396 1.28458 1.30327 1.33916 1.35126 1.35722 1.36412 1.37167 1.38407 1.38892 1.40382 1.41420 1.42968 1.44253 1.44734 1.45701 1.46888 1.49205 1.49584 1.52057 1.56153 1.57198 1.58168 1.59451 1.60704 1.61529 1.62392 1.63648 1.67147 1.68739 1.73995 1.76019 1.79128 1.81193 1.83730 1.84860 1.90889 1.92293 1.96514 1.98493 1.99597 2.00632 2.02540 2.04177 2.05482 2.12313 2.17576 2.18613 2.19384 2.23752 2.25232 2.27716 2.29900 2.35304 2.37334 2.40838 2.45881 2.55628 2.56664 2.59982 2.62352 2.63264 2.64752 2.68284 2.69141 2.71392 2.76285 2.77562 2.79003 2.83420 3.09009 3.10356 3.11642 3.12355 3.12939 3.14946 3.17941 3.19429 3.21381 3.25046 3.25790 3.27982 3.28688 3.29009 3.31333 3.32148 3.48593 3.49572 3.50288 3.65134 3.65755 3.67660 3.76715 3.77554 3.79516 3.80114 3.81557 3.82264 3.83312 3.84667 3.85829 3.86296 3.86798 3.87820 3.88547 3.90634 3.91567 3.94288 3.95507 4.08404 4.20846 4.21977 4.35686 4.64066 4.65057 4.94984 4.95300 4.96432 5.00488 5.10749 5.12067 5.26288 5.33256 5.35039 5.37632 5.52075 5.58363 5.59588 5.60362 5.64578 5.67037 5.74063 5.75974 6.28434 6.31808 6.37951 6.41177 6.46686 6.50971 6.57908 6.58984 6.63227 14.52740 49.83582 49.83780 49.86798 49.88052 49.89417 49.93118 66.81922 66.82865 66.84805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.990298 -0.455309 -0.447681 -0.458026 -0.777246 0.578057 0.376207 0.330007 0.343168 0.332137 -0.612004 0.546742 -0.598518 0.525851 0.526492 0.369494 -0.654598 0.353077 -0.633171 0.330374 -0.635274 0.338024 0.331899 1.00000 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 0.990298 -0.455309 -0.447681 -0.458026 -0.445347 0.837436 0.874884 0.041647 0.027211 0.034887 1.00000 1.68326770e-01 1.58917818e+00 -1.16267355e+00 7.91502872e+01 -2.15478828e+00 7.94543239e+01 -1.34887260e+00 -1.72578967e+00 7.65295541e+01 -0.6388 -0.0007 0.0006 0.0011 14.0611 16.2547 19.7190 33.5467 43.5179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171026 1.624E-9 4.858E-5 0.1725373 0.1909119 -783.8261907 -783.8252466 -783.8926098 -1.4020727,9.4573423,-8.0552697,27.182024,2.0543822,5.1634475 C01 [X(B1F3H13O6)] -0.7773405 0.3471796 1.7834907 2.4688586 0.1161328 0.1396334 -0.0098068 2.2438359 0.0015302 0.1226045 0.0150353 2.271213 -0.8051734 0.1430188 -0.2657899 0.1872461 -0.9505064 0.2915219 -0.2956798 0.2768987 -0.9524903 -0.8066294 0.1486292 0.1920836 0.1924106 -0.9342425 -0.2955603 0.2348248 -0.3052335 -0.8794572 -1.2652628 -0.3464783 0.147045 -0.3351632 -0.7398655 0.0372473 0.1631648 0.0558425 -0.8188353 -1.5638631 -0.3237091 -0.1059412 -0.3177513 -0.8481576 -0.0221309 -0.1180335 -0.0563917 -1.1641156 1.5314818 0.2702853 -0.5607804 0.2725291 0.4110059 -0.1622432 -0.6093067 -0.16203 0.6940652 0.6699432 0.1814788 0.1873554 0.1885405 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4803,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4802,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF113 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.3806888117 23 23 23 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) -0.0211480503 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423937 0.000000 1.414423 2.306625 0.000000 1.433496 2.307047 2.308521 0.000000 1.446352 2.381897 2.329293 2.371413 0.000000 2.463264 3.002931 2.819761 3.700302 1.445332 0.000000 2.647650 3.059893 2.845087 1.719133 3.930507 5.086486 0.000000 4.096293 3.319396 3.897112 4.368452 5.445333 5.905399 3.510251 0.000000 4.559762 5.322917 3.620710 4.224298 5.607647 6.328814 3.229677 4.796264 0.000000 4.160663 4.162853 3.340755 5.481409 4.356867 3.501961 5.951117 5.037992 5.965447 0.000000 3.419611 3.592031 3.387864 2.679262 4.787679 5.837868 0.986179 3.054725 3.039569 6.217733 0.000000 3.750751 4.108820 3.321441 3.180988 5.086525 6.019721 1.630849 3.294564 2.072196 6.017441 1.029623 0.000000 3.373813 3.738693 3.451401 4.686883 2.495985 1.054279 5.964340 6.376848 6.910266 3.069457 6.645641 6.747602 0.000000 3.374525 3.710772 3.055719 4.747933 2.890005 1.658522 5.781779 5.879075 6.362654 2.074385 6.351633 6.331378 1.034792 0.000000 3.350654 3.125864 3.356143 2.953752 4.786072 5.692073 1.604865 2.069342 3.641603 5.792160 1.033749 1.674919 6.428889 6.095538 0.000000 3.801696 3.828020 4.056118 5.141150 2.986354 1.643774 6.413847 6.480253 7.614811 3.321419 7.064866 7.258498 0.970828 1.628449 6.731535 0.000000 4.622781 5.140300 3.760114 4.287869 5.836252 6.568119 3.009945 4.075883 0.967429 6.002505 2.548047 1.518878 7.154273 6.580003 3.020040 7.767636 0.000000 5.521819 6.002105 4.718477 5.056100 6.745268 7.522090 3.636717 4.644196 1.537808 6.910218 3.038426 2.074199 8.119626 7.543863 3.566308 8.732928 0.967295 0.000000 3.618358 2.802824 3.720524 3.700343 4.984252 5.630306 2.888977 0.966905 4.821947 5.372320 2.542753 3.064689 6.232065 5.875686 1.515051 6.333262 4.159269 4.743649 0.000000 2.857139 1.872023 3.120188 3.201134 4.142519 4.723856 2.863698 1.546360 4.980212 4.730525 2.844640 3.383692 5.324680 5.033125 1.950699 5.390090 4.471276 5.190083 0.974293 0.000000 3.685779 4.001950 2.808480 4.977973 3.732425 2.897947 5.591729 5.288158 5.542927 0.966840 5.969411 5.745674 2.537296 1.513224 5.690685 3.051286 5.717473 6.651100 5.499919 4.821518 0.000000 2.931425 3.339814 1.893428 4.140003 3.266335 2.810318 4.639487 4.544571 4.668213 1.545483 5.005006 4.778553 2.813122 1.937740 4.765981 3.388236 4.813695 5.761635 4.703251 4.065690 0.973579 0.000000 2.023348 2.640659 3.186352 2.597034 0.966022 1.998109 4.268360 5.886520 6.331288 5.160122 5.166263 5.615008 3.007460 3.604387 5.158288 3.286866 6.521588 7.395093 5.309717 4.456548 4.598607 4.177334 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5041,-.7802,.433;.4138,-1.2806,-.8971;.3008,.6193,.4061;-.5549,-1.3746,1.1946;1.7898,-1.0582,1.0343;2.9352,-.3846,.4657;-2.1238,-.8286,.7519;-2.0665,.071,-2.6406;-2.7158,2.2335,1.591;2.3077,2.3545,-1.6241;-2.8976,-.486,.2456;-3.0179,.5086,.4831;3.7095,.2038,.0584;3.2405,1.0503,-.3081;-2.6232,-.5556,-.7486;4.1023,-.2785,-.6869;-3.1808,1.9895,.7785;-4.1082,2.2133,.9386;-2.0449,-.7529,-2.135;-1.1062,-.9063,-1.9238;2.346,2.2165,-.6679;1.4787,1.849,-.4217;1.9631,-2.0051,1.1147; 1.1079448 0.5002787 0.4533364 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017102617100 -784.017102617 1 7.814071604565e+02 -3.204210693192e+03 9.594152457751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT65.200S Wed Jun 28 21:26:52 2023 -24.65914 -24.65571 -24.65314 -19.19729 -19.19362 -19.15725 -19.15252 -19.15117 -19.13930 -6.86890 -1.21102 -1.16876 -1.16517 -1.09858 -1.09686 -1.04383 -1.03951 -1.03673 -1.02511 -0.59979 -0.59671 -0.58901 -0.58204 -0.58101 -0.55814 -0.55610 -0.55353 -0.53865 -0.51261 -0.50702 -0.45696 -0.44574 -0.43787 -0.42836 -0.42512 -0.42221 -0.41500 -0.40880 -0.40138 -0.39859 -0.38250 -0.37710 -0.35575 -0.35002 -0.34793 -0.33947 -0.01074 0.01021 0.02040 0.02691 0.05538 0.06988 0.07565 0.09373 0.11096 0.11704 0.12218 0.12603 0.13451 0.13518 0.14541 0.14879 0.15702 0.16694 0.16748 0.17159 0.17610 0.18255 0.18597 0.19021 0.19960 0.20642 0.21243 0.21873 0.22640 0.22953 0.24336 0.24907 0.25023 0.25693 0.26689 0.27387 0.27916 0.28320 0.28384 0.29354 0.29747 0.31436 0.32030 0.32871 0.33941 0.34274 0.36124 0.37022 0.39586 0.41009 0.42296 0.44770 0.45423 0.46570 0.47688 0.48833 0.49237 0.49672 0.50122 0.50723 0.50975 0.52482 0.53688 0.54078 0.54655 0.56428 0.57103 0.59568 0.61101 0.63531 0.63958 0.65430 0.67335 0.73496 0.88584 0.91736 0.92270 0.93961 0.94631 0.94959 0.95694 0.97759 0.98652 0.99468 1.00688 1.01700 1.03250 1.03462 1.04147 1.05622 1.07992 1.08426 1.09843 1.15420 1.17351 1.18386 1.20717 1.22449 1.24947 1.25620 1.27396 1.28458 1.30327 1.33916 1.35126 1.35722 1.36412 1.37167 1.38407 1.38892 1.40382 1.41420 1.42968 1.44253 1.44734 1.45701 1.46888 1.49205 1.49584 1.52057 1.56153 1.57198 1.58168 1.59451 1.60704 1.61529 1.62392 1.63648 1.67147 1.68739 1.73995 1.76019 1.79128 1.81193 1.83730 1.84860 1.90889 1.92293 1.96514 1.98493 1.99597 2.00632 2.02540 2.04177 2.05482 2.12313 2.17576 2.18613 2.19384 2.23752 2.25232 2.27716 2.29900 2.35304 2.37334 2.40838 2.45881 2.55628 2.56664 2.59982 2.62352 2.63264 2.64752 2.68284 2.69141 2.71392 2.76285 2.77562 2.79003 2.83420 3.09009 3.10356 3.11642 3.12355 3.12939 3.14946 3.17941 3.19429 3.21381 3.25046 3.25790 3.27982 3.28688 3.29009 3.31333 3.32148 3.48593 3.49572 3.50288 3.65134 3.65755 3.67660 3.76715 3.77554 3.79516 3.80114 3.81557 3.82264 3.83312 3.84667 3.85829 3.86296 3.86798 3.87820 3.88547 3.90634 3.91567 3.94288 3.95507 4.08404 4.20846 4.21977 4.35686 4.64066 4.65057 4.94984 4.95300 4.96432 5.00488 5.10749 5.12067 5.26288 5.33256 5.35039 5.37632 5.52075 5.58363 5.59588 5.60362 5.64578 5.67037 5.74063 5.75974 6.28434 6.31808 6.37951 6.41177 6.46686 6.50971 6.57908 6.58984 6.63227 14.52740 49.83582 49.83780 49.86798 49.88052 49.89417 49.93118 66.81922 66.82865 66.84805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.990297 -0.455309 -0.447681 -0.458026 -0.777246 0.578057 0.376207 0.330007 0.343168 0.332137 -0.612004 0.546742 -0.598519 0.525851 0.526492 0.369494 -0.654598 0.353077 -0.633171 0.330374 -0.635274 0.338024 0.331899 1.00000 0.4278 4.0393 -2.9552 5.0232 -3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392 30.9044 -17.6182 -13.2862 -21.5594 -18.3193 -3.5392 -2.7429 2.7568 -20.1373 -9.7155 41.0211 -8.1889 -9.5780 34.9484 12.8861 -30.6939 -1055.4453 -605.0044 -355.7205 -341.5150 -283.1439 -112.9169 -7.2281 -44.8003 -26.0784 -291.6137 -277.6401 -129.2469 24.9763 -74.1790 -42.8308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171026 RMSD=1.500e-09 Dipole=-0.7773407,0.3471797,1.7834906 Quadrupole=-1.4020711,9.4573417,-8.0552706,27.1820232,2.054382,5.1634477 PG=C01 [X(B1F3H13O6)] 0 -0.0042265521 -0.4536220439 -0.9686121332 0 0.448969498 -1.5265779246 -0.1494812677 0 -0.4843784294 0.5827231031 -0.1343242474 0 1.1245660216 0.043096513 -1.6993711972 0 -1.0607137692 -0.8623014991 -1.8679179811 0 -2.3225126106 -1.2308808302 -1.2670881606 0 2.2859136903 0.852258234 -0.7236925463 0 2.1625041688 -0.5145043211 2.5071881981 0 1.2711078928 3.703188746 0.4046598595 0 -2.8501910172 -0.2788490788 2.0614137799 0 2.8540157252 1.1353466149 0.0310725953 0 2.4649498468 2.009467293 0.411419902 0 -3.2359098006 -1.4017951884 -0.7690950115 0 -3.1871403929 -0.8253509418 0.0888839686 0 2.7496661704 0.3924265942 0.7422819217 0 -3.2748316484 -2.3368208215 -0.5107952851 0 1.8776430105 3.2703049672 1.0216246715 0 2.567129271 3.9242189564 1.2023612495 0 2.4802500084 -0.7984684854 1.6392556476 0 1.709177323 -1.1944539432 1.1944080694 0 -2.9176094182 0.1619360869 1.2035424586 0 -2.0103892007 0.4325545191 0.9764464772 0 -0.7735626149 -1.5432623752 -2.4900397967 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4802,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF113 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.3806888117 23 23 23 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) -0.0211480503 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423937 0.000000 1.414423 2.306625 0.000000 1.433496 2.307047 2.308521 0.000000 1.446352 2.381897 2.329293 2.371413 0.000000 2.463264 3.002931 2.819761 3.700302 1.445332 0.000000 2.647650 3.059893 2.845087 1.719133 3.930507 5.086486 0.000000 4.096293 3.319396 3.897112 4.368452 5.445333 5.905399 3.510251 0.000000 4.559762 5.322917 3.620710 4.224298 5.607647 6.328814 3.229677 4.796264 0.000000 4.160663 4.162853 3.340755 5.481409 4.356867 3.501961 5.951117 5.037992 5.965447 0.000000 3.419611 3.592031 3.387864 2.679262 4.787679 5.837868 0.986179 3.054725 3.039569 6.217733 0.000000 3.750751 4.108820 3.321441 3.180988 5.086525 6.019721 1.630849 3.294564 2.072196 6.017441 1.029623 0.000000 3.373813 3.738693 3.451401 4.686883 2.495985 1.054279 5.964340 6.376848 6.910266 3.069457 6.645641 6.747602 0.000000 3.374525 3.710772 3.055719 4.747933 2.890005 1.658522 5.781779 5.879075 6.362654 2.074385 6.351633 6.331378 1.034792 0.000000 3.350654 3.125864 3.356143 2.953752 4.786072 5.692073 1.604865 2.069342 3.641603 5.792160 1.033749 1.674919 6.428889 6.095538 0.000000 3.801696 3.828020 4.056118 5.141150 2.986354 1.643774 6.413847 6.480253 7.614811 3.321419 7.064866 7.258498 0.970828 1.628449 6.731535 0.000000 4.622781 5.140300 3.760114 4.287869 5.836252 6.568119 3.009945 4.075883 0.967429 6.002505 2.548047 1.518878 7.154273 6.580003 3.020040 7.767636 0.000000 5.521819 6.002105 4.718477 5.056100 6.745268 7.522090 3.636717 4.644196 1.537808 6.910218 3.038426 2.074199 8.119626 7.543863 3.566308 8.732928 0.967295 0.000000 3.618358 2.802824 3.720524 3.700343 4.984252 5.630306 2.888977 0.966905 4.821947 5.372320 2.542753 3.064689 6.232065 5.875686 1.515051 6.333262 4.159269 4.743649 0.000000 2.857139 1.872023 3.120188 3.201134 4.142519 4.723856 2.863698 1.546360 4.980212 4.730525 2.844640 3.383692 5.324680 5.033125 1.950699 5.390090 4.471276 5.190083 0.974293 0.000000 3.685779 4.001950 2.808480 4.977973 3.732425 2.897947 5.591729 5.288158 5.542927 0.966840 5.969411 5.745674 2.537296 1.513224 5.690685 3.051286 5.717473 6.651100 5.499919 4.821518 0.000000 2.931425 3.339814 1.893428 4.140003 3.266335 2.810318 4.639487 4.544571 4.668213 1.545483 5.005006 4.778553 2.813122 1.937740 4.765981 3.388236 4.813695 5.761635 4.703251 4.065690 0.973579 0.000000 2.023348 2.640659 3.186352 2.597034 0.966022 1.998109 4.268360 5.886520 6.331288 5.160122 5.166263 5.615008 3.007460 3.604387 5.158288 3.286866 6.521588 7.395093 5.309717 4.456548 4.598607 4.177334 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5041,-.7802,.433;.4138,-1.2806,-.8971;.3008,.6193,.4061;-.5549,-1.3746,1.1946;1.7898,-1.0582,1.0343;2.9352,-.3846,.4657;-2.1238,-.8286,.7519;-2.0665,.071,-2.6406;-2.7158,2.2335,1.591;2.3077,2.3545,-1.6241;-2.8976,-.486,.2456;-3.0179,.5086,.4831;3.7095,.2038,.0584;3.2405,1.0503,-.3081;-2.6232,-.5556,-.7486;4.1023,-.2785,-.6869;-3.1808,1.9895,.7785;-4.1082,2.2133,.9386;-2.0449,-.7529,-2.135;-1.1062,-.9063,-1.9238;2.346,2.2165,-.6679;1.4787,1.849,-.4217;1.9631,-2.0051,1.1147; 1.1079448 0.5002787 0.4533364 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= 298 RedAO= T EigKep= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017102617100 -784.017102617 1 7.814071604565e+02 -3.204210693192e+03 9.594152457751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT988S Wed Jun 28 21:29:13 2023 -24.65914 -24.65571 -24.65314 -19.19729 -19.19362 -19.15725 -19.15252 -19.15117 -19.13930 -6.86890 -1.21102 -1.16876 -1.16517 -1.09858 -1.09686 -1.04383 -1.03951 -1.03673 -1.02511 -0.59979 -0.59671 -0.58901 -0.58204 -0.58101 -0.55814 -0.55610 -0.55353 -0.53865 -0.51261 -0.50702 -0.45696 -0.44574 -0.43787 -0.42836 -0.42512 -0.42221 -0.41500 -0.40880 -0.40138 -0.39859 -0.38250 -0.37710 -0.35575 -0.35002 -0.34793 -0.33947 -0.01074 0.01021 0.02040 0.02691 0.05538 0.06988 0.07565 0.09373 0.11096 0.11704 0.12218 0.12603 0.13451 0.13518 0.14541 0.14879 0.15702 0.16694 0.16748 0.17159 0.17610 0.18255 0.18597 0.19021 0.19960 0.20642 0.21243 0.21873 0.22640 0.22953 0.24336 0.24907 0.25023 0.25693 0.26689 0.27387 0.27916 0.28320 0.28384 0.29354 0.29747 0.31436 0.32030 0.32871 0.33941 0.34274 0.36124 0.37022 0.39586 0.41009 0.42296 0.44770 0.45423 0.46570 0.47688 0.48833 0.49237 0.49672 0.50122 0.50723 0.50975 0.52482 0.53688 0.54078 0.54655 0.56428 0.57103 0.59568 0.61101 0.63531 0.63958 0.65430 0.67335 0.73496 0.88584 0.91736 0.92270 0.93961 0.94631 0.94959 0.95694 0.97759 0.98652 0.99468 1.00688 1.01700 1.03250 1.03462 1.04147 1.05622 1.07992 1.08426 1.09843 1.15420 1.17351 1.18386 1.20717 1.22449 1.24947 1.25620 1.27396 1.28458 1.30327 1.33916 1.35126 1.35722 1.36412 1.37167 1.38407 1.38892 1.40382 1.41420 1.42968 1.44253 1.44734 1.45701 1.46888 1.49205 1.49584 1.52057 1.56153 1.57198 1.58168 1.59451 1.60704 1.61529 1.62392 1.63648 1.67147 1.68739 1.73995 1.76019 1.79128 1.81193 1.83730 1.84860 1.90889 1.92293 1.96514 1.98493 1.99597 2.00632 2.02540 2.04177 2.05482 2.12313 2.17576 2.18613 2.19384 2.23752 2.25232 2.27716 2.29900 2.35304 2.37334 2.40838 2.45881 2.55628 2.56664 2.59982 2.62352 2.63264 2.64752 2.68284 2.69141 2.71392 2.76285 2.77562 2.79003 2.83420 3.09009 3.10356 3.11642 3.12355 3.12939 3.14946 3.17941 3.19429 3.21381 3.25046 3.25790 3.27982 3.28688 3.29009 3.31333 3.32148 3.48593 3.49572 3.50288 3.65134 3.65755 3.67660 3.76715 3.77554 3.79516 3.80114 3.81557 3.82264 3.83312 3.84667 3.85829 3.86296 3.86798 3.87820 3.88547 3.90634 3.91567 3.94288 3.95507 4.08404 4.20846 4.21977 4.35686 4.64066 4.65057 4.94984 4.95300 4.96432 5.00488 5.10749 5.12067 5.26288 5.33256 5.35039 5.37632 5.52075 5.58363 5.59588 5.60362 5.64578 5.67037 5.74063 5.75974 6.28434 6.31808 6.37951 6.41177 6.46686 6.50971 6.57908 6.58984 6.63227 14.52740 49.83582 49.83780 49.86798 49.88052 49.89417 49.93118 66.81922 66.82865 66.84805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.990297 -0.455309 -0.447681 -0.458026 -0.777246 0.578057 0.376207 0.330007 0.343168 0.332137 -0.612004 0.546742 -0.598519 0.525851 0.526492 0.369494 -0.654598 0.353077 -0.633171 0.330374 -0.635274 0.338024 0.331899 1.00000 0.4278 4.0393 -2.9552 5.0232 -3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392 30.9044 -17.6182 -13.2862 -21.5594 -18.3193 -3.5392 -2.7429 2.7568 -20.1373 -9.7155 41.0211 -8.1889 -9.5780 34.9484 12.8861 -30.6939 -1055.4453 -605.0044 -355.7205 -341.5150 -283.1439 -112.9169 -7.2281 -44.8003 -26.0784 -291.6137 -277.6401 -129.2469 24.9763 -74.1790 -42.8308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171026 RMSD=1.500e-09 Dipole=-0.7773407,0.3471797,1.7834906 Quadrupole=-1.4020711,9.4573417,-8.0552706,27.1820232,2.054382,5.1634477 PG=C01 [X(B1F3H13O6)] 0 -0.0042265521 -0.4536220439 -0.9686121332 0 0.448969498 -1.5265779246 -0.1494812677 0 -0.4843784294 0.5827231031 -0.1343242474 0 1.1245660216 0.043096513 -1.6993711972 0 -1.0607137692 -0.8623014991 -1.8679179811 0 -2.3225126106 -1.2308808302 -1.2670881606 0 2.2859136903 0.852258234 -0.7236925463 0 2.1625041688 -0.5145043211 2.5071881981 0 1.2711078928 3.703188746 0.4046598595 0 -2.8501910172 -0.2788490788 2.0614137799 0 2.8540157252 1.1353466149 0.0310725953 0 2.4649498468 2.009467293 0.411419902 0 -3.2359098006 -1.4017951884 -0.7690950115 0 -3.1871403929 -0.8253509418 0.0888839686 0 2.7496661704 0.3924265942 0.7422819217 0 -3.2748316484 -2.3368208215 -0.5107952851 0 1.8776430105 3.2703049672 1.0216246715 0 2.567129271 3.9242189564 1.2023612495 0 2.4802500084 -0.7984684854 1.6392556476 0 1.709177323 -1.1944539432 1.1944080694 0 -2.9176094182 0.1619360869 1.2035424586 0 -2.0103892007 0.4325545191 0.9764464772 0 -0.7735626149 -1.5432623752 -2.4900397967 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0042,-.4536,-.9686;.449,-1.5266,-.1495;-.4844,.5827,-.1343;1.1246,.0431,-1.6994;-1.0607,-.8623,-1.8679;-2.3225,-1.2309,-1.2671;2.2859,.8523,-.7237;2.1625,-.5145,2.5072;1.2711,3.7032,.4047;-2.8502,-.2788,2.0614;2.854,1.1353,.0311;2.4649,2.0095,.4114;-3.2359,-1.4018,-.7691;-3.1871,-.8254,.0889;2.7497,.3924,.7423;-3.2748,-2.3368,-.5108;1.8776,3.2703,1.0216;2.5671,3.9242,1.2024;2.4802,-.7985,1.6393;1.7092,-1.1945,1.1944;-2.9176,.1619,1.2035;-2.0104,.4326,.9764;-.7736,-1.5433,-2.49; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF113 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 679.3806888117 23 23 23 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) -0.0211480503 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423937 0.000000 1.414423 2.306625 0.000000 1.433496 2.307047 2.308521 0.000000 1.446352 2.381897 2.329293 2.371413 0.000000 2.463264 3.002931 2.819761 3.700302 1.445332 0.000000 2.647650 3.059893 2.845087 1.719133 3.930507 5.086486 0.000000 4.096293 3.319396 3.897112 4.368452 5.445333 5.905399 3.510251 0.000000 4.559762 5.322917 3.620710 4.224298 5.607647 6.328814 3.229677 4.796264 0.000000 4.160663 4.162853 3.340755 5.481409 4.356867 3.501961 5.951117 5.037992 5.965447 0.000000 3.419611 3.592031 3.387864 2.679262 4.787679 5.837868 0.986179 3.054725 3.039569 6.217733 0.000000 3.750751 4.108820 3.321441 3.180988 5.086525 6.019721 1.630849 3.294564 2.072196 6.017441 1.029623 0.000000 3.373813 3.738693 3.451401 4.686883 2.495985 1.054279 5.964340 6.376848 6.910266 3.069457 6.645641 6.747602 0.000000 3.374525 3.710772 3.055719 4.747933 2.890005 1.658522 5.781779 5.879075 6.362654 2.074385 6.351633 6.331378 1.034792 0.000000 3.350654 3.125864 3.356143 2.953752 4.786072 5.692073 1.604865 2.069342 3.641603 5.792160 1.033749 1.674919 6.428889 6.095538 0.000000 3.801696 3.828020 4.056118 5.141150 2.986354 1.643774 6.413847 6.480253 7.614811 3.321419 7.064866 7.258498 0.970828 1.628449 6.731535 0.000000 4.622781 5.140300 3.760114 4.287869 5.836252 6.568119 3.009945 4.075883 0.967429 6.002505 2.548047 1.518878 7.154273 6.580003 3.020040 7.767636 0.000000 5.521819 6.002105 4.718477 5.056100 6.745268 7.522090 3.636717 4.644196 1.537808 6.910218 3.038426 2.074199 8.119626 7.543863 3.566308 8.732928 0.967295 0.000000 3.618358 2.802824 3.720524 3.700343 4.984252 5.630306 2.888977 0.966905 4.821947 5.372320 2.542753 3.064689 6.232065 5.875686 1.515051 6.333262 4.159269 4.743649 0.000000 2.857139 1.872023 3.120188 3.201134 4.142519 4.723856 2.863698 1.546360 4.980212 4.730525 2.844640 3.383692 5.324680 5.033125 1.950699 5.390090 4.471276 5.190083 0.974293 0.000000 3.685779 4.001950 2.808480 4.977973 3.732425 2.897947 5.591729 5.288158 5.542927 0.966840 5.969411 5.745674 2.537296 1.513224 5.690685 3.051286 5.717473 6.651100 5.499919 4.821518 0.000000 2.931425 3.339814 1.893428 4.140003 3.266335 2.810318 4.639487 4.544571 4.668213 1.545483 5.005006 4.778553 2.813122 1.937740 4.765981 3.388236 4.813695 5.761635 4.703251 4.065690 0.973579 0.000000 2.023348 2.640659 3.186352 2.597034 0.966022 1.998109 4.268360 5.886520 6.331288 5.160122 5.166263 5.615008 3.007460 3.604387 5.158288 3.286866 6.521588 7.395093 5.309717 4.456548 4.598607 4.177334 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5041,-.7802,.433;.4138,-1.2806,-.8971;.3008,.6193,.4061;-.5549,-1.3746,1.1946;1.7898,-1.0582,1.0343;2.9352,-.3846,.4657;-2.1238,-.8286,.7519;-2.0665,.071,-2.6406;-2.7158,2.2335,1.591;2.3077,2.3545,-1.6241;-2.8976,-.486,.2456;-3.0179,.5086,.4831;3.7095,.2038,.0584;3.2405,1.0503,-.3081;-2.6232,-.5556,-.7486;4.1023,-.2785,-.6869;-3.1808,1.9895,.7785;-4.1082,2.2133,.9386;-2.0449,-.7529,-2.135;-1.1062,-.9063,-1.9238;2.346,2.2165,-.6679;1.4787,1.849,-.4217;1.9631,-2.0051,1.1147; 1.1079448 0.5002787 0.4533364 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= 507 RedAO= T EigKep= 6.43D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 560 557 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022052695259 -784.055581630617 -0.033528935358 -784.055731106490 -0.000149475873 -784.055883106425 -0.000151999935 -784.055890800038 -0.000007693613 -784.055891595628 -0.000000795590 -784.055891617037 -0.000000021409 -784.055891625054 -0.000000008017 -784.055891625066 -0.000000000011 -784.055891625 9 7.812939480659e+02 -3.204429170440e+03 9.597081464058e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1202.500S Wed Jun 28 21:31:44 2023 -24.65728 -24.65374 -24.65118 -19.19672 -19.19294 -19.15692 -19.15222 -19.15085 -19.13757 -6.85876 -1.20725 -1.16578 -1.16218 -1.09741 -1.09567 -1.04276 -1.03824 -1.03550 -1.02253 -0.59786 -0.59501 -0.58735 -0.58034 -0.57945 -0.55662 -0.55495 -0.55193 -0.53568 -0.50969 -0.50403 -0.45627 -0.44477 -0.43732 -0.42757 -0.42435 -0.42208 -0.41447 -0.40886 -0.40067 -0.39764 -0.38172 -0.37596 -0.35604 -0.35015 -0.34807 -0.33891 -0.01148 0.00981 0.01975 0.02593 0.05398 0.06813 0.07325 0.09170 0.10863 0.11430 0.11743 0.12346 0.13171 0.13329 0.14271 0.14591 0.15434 0.16275 0.16479 0.16641 0.17245 0.17754 0.18171 0.18702 0.19565 0.20291 0.20805 0.21399 0.22139 0.22652 0.23544 0.23713 0.24440 0.24726 0.25450 0.26937 0.27075 0.27594 0.27992 0.28270 0.28874 0.29925 0.30533 0.32226 0.33374 0.33548 0.34632 0.35960 0.37798 0.38310 0.39654 0.39689 0.41747 0.42888 0.43635 0.46066 0.46332 0.47458 0.47586 0.48285 0.48836 0.49375 0.50420 0.50551 0.51601 0.52887 0.53441 0.53923 0.55404 0.55696 0.56515 0.58108 0.59485 0.60732 0.61053 0.61992 0.62771 0.63865 0.65314 0.65780 0.67520 0.68361 0.70078 0.71694 0.72772 0.74584 0.75292 0.78264 0.79060 0.80244 0.81048 0.82160 0.83177 0.83558 0.83859 0.84858 0.86120 0.87070 0.89013 0.90143 0.90949 0.91545 0.93205 0.94963 0.95174 0.96256 0.96387 0.98449 0.98490 0.99544 1.01135 1.01491 1.03048 1.04072 1.04688 1.05506 1.05778 1.06960 1.08025 1.09218 1.10348 1.11287 1.13053 1.13803 1.14520 1.15417 1.17240 1.18228 1.18866 1.19307 1.19958 1.20864 1.22371 1.22955 1.24317 1.25124 1.27721 1.27945 1.29196 1.30476 1.30730 1.31595 1.32955 1.34300 1.34475 1.35491 1.35683 1.37256 1.38766 1.39003 1.40956 1.41532 1.43209 1.43950 1.44390 1.46284 1.47116 1.48756 1.49832 1.50133 1.51166 1.51919 1.52671 1.56135 1.57006 1.58743 1.59349 1.59784 1.60829 1.62034 1.63337 1.64455 1.65170 1.65910 1.67677 1.68730 1.71226 1.72443 1.73664 1.75270 1.76993 1.78767 1.80225 1.84024 1.85211 1.87505 1.90310 1.93909 1.96158 1.96491 1.98434 2.03146 2.03892 2.08398 2.17174 2.19956 2.22108 2.23736 2.25361 2.27612 2.28452 2.32812 2.34465 2.43451 2.50352 2.53453 2.57409 2.66544 2.67941 2.68743 2.71609 2.73145 2.73594 2.74622 2.77917 2.78931 2.80429 2.82126 2.84773 2.89537 2.91169 2.93943 2.99834 3.00947 3.04599 3.08589 3.11346 3.13867 3.15859 3.17244 3.18700 3.19306 3.21442 3.27625 3.29331 3.30739 3.31591 3.33149 3.34117 3.35324 3.37221 3.37781 3.39840 3.41219 3.41286 3.43610 3.44259 3.47079 3.47521 3.50358 3.52482 3.52939 3.53783 3.54790 3.59545 3.66207 3.70165 3.70395 3.74779 3.84872 3.89205 3.89512 3.90502 3.96832 3.99102 4.01565 4.01647 4.02768 4.06161 4.06655 4.08045 4.12178 4.13584 4.14403 4.15833 4.21908 4.22325 4.29562 4.30226 4.31132 4.35520 4.36942 4.37601 4.54086 4.54886 4.59689 4.60204 4.62703 4.65104 4.66151 4.68248 4.69299 4.71152 4.74167 4.75162 4.75585 4.76667 4.79203 4.81018 4.82810 4.83967 4.84975 4.86867 4.89583 4.90839 4.92926 4.95135 4.96521 4.97024 4.98306 5.01575 5.02132 5.03946 5.06771 5.07609 5.08179 5.09939 5.12492 5.13554 5.14634 5.15002 5.17342 5.18455 5.20216 5.21872 5.22681 5.25056 5.26423 5.27050 5.28185 5.28952 5.30228 5.34856 5.39213 5.39421 5.40509 5.42139 5.42710 5.43962 5.45273 5.48237 5.49666 5.51313 5.57180 5.58235 5.58677 5.60954 5.61536 5.61975 5.62547 5.63671 5.66937 5.71557 5.72396 5.73853 5.74071 5.76270 5.82978 5.84303 5.89114 5.92952 5.94481 6.15211 6.38732 6.44521 6.47192 6.53876 6.54576 6.59162 6.64258 6.65057 6.65261 6.65713 6.68709 6.69520 6.70233 6.71638 6.73961 6.76239 6.77972 6.78920 6.81253 6.85832 6.87243 6.93042 6.95653 6.96978 6.97708 6.98491 7.00112 7.00368 7.03900 7.06259 7.08719 7.09259 7.13395 7.15111 7.21044 7.31287 7.35097 7.37541 7.43733 7.46294 7.65961 8.04919 8.05944 14.35457 14.36588 14.37229 14.37320 14.38368 14.38682 14.38859 14.39360 14.39701 14.40565 14.41705 14.41843 14.43855 14.44465 14.46172 14.47214 14.48756 14.53952 14.64283 14.66246 14.66693 14.67125 14.81330 14.82783 14.90820 14.92764 14.96604 15.04400 15.04654 15.04725 16.02412 19.33612 19.34185 19.35352 19.36773 19.39391 19.40426 19.40894 19.41971 19.46205 19.52875 19.53938 19.55344 19.57582 19.62292 19.64515 49.94748 49.96227 49.98965 50.02734 50.03368 50.16162 66.97893 67.05126 67.06377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.353262 -0.507829 -0.489038 -0.504989 -1.049884 0.719797 0.390748 0.295042 0.313420 0.296982 -0.737710 0.661400 -0.686549 0.639598 0.647675 0.305967 -0.644904 0.319366 -0.706221 0.386951 -0.705963 0.398634 0.304244 1.00000 0.4059 4.0302 -2.8817 4.9710 -2.3355 -51.1342 -47.3418 -20.6779 -17.4999 -3.3938 31.2683 -17.5304 -13.7380 -20.6779 -17.4999 -3.3938 -1.6034 3.3959 -19.9817 -9.1790 41.0860 -8.5829 -9.6837 33.8070 12.3888 -30.1177 -1034.9223 -600.3526 -355.3242 -329.5899 -273.0579 -107.3805 -7.3047 -41.9341 -25.3155 -286.9452 -276.4842 -128.8917 25.1310 -71.6806 -40.6334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF113 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558916 RMSD=7.369e-09 Dipole=-0.7711063,0.3652253,1.7598294 Quadrupole=-0.520827,8.8086873,-8.2878603,26.7088537,2.2826893,5.2396594 PG=C01 [X(B1F3H13O6)] 0 -0.0042265521 -0.4536220439 -0.9686121332 0 0.448969498 -1.5265779246 -0.1494812677 0 -0.4843784294 0.5827231031 -0.1343242474 0 1.1245660216 0.043096513 -1.6993711972 0 -1.0607137692 -0.8623014991 -1.8679179811 0 -2.3225126106 -1.2308808302 -1.2670881606 0 2.2859136903 0.852258234 -0.7236925463 0 2.1625041688 -0.5145043211 2.5071881981 0 1.2711078928 3.703188746 0.4046598595 0 -2.8501910172 -0.2788490788 2.0614137799 0 2.8540157252 1.1353466149 0.0310725953 0 2.4649498468 2.009467293 0.411419902 0 -3.2359098006 -1.4017951884 -0.7690950115 0 -3.1871403929 -0.8253509418 0.0888839686 0 2.7496661704 0.3924265942 0.7422819217 0 -3.2748316484 -2.3368208215 -0.5107952851 0 1.8776430105 3.2703049672 1.0216246715 0 2.567129271 3.9242189564 1.2023612495 0 2.4802500084 -0.7984684854 1.6392556476 0 1.709177323 -1.1944539432 1.1944080694 0 -2.9176094182 0.1619360869 1.2035424586 0 -2.0103892007 0.4325545191 0.9764464772 0 -0.7735626149 -1.5432623752 -2.4900397967