Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization acidity/ CONF28 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.965,-1.1157,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.3821;.3292,-3.0497,.1504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141461/Gau-22309.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141461/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 8 6 19 18 16 18 20 11 14 17 13 15 16 20 17 19 21 1.4027 1.4268 1.4039 1.4429 1.9297 0.9624 1.7883 0.9674 0.9675 1.7646 0.9832 0.9625 0.9837 1.7679 0.9718 0.9615 1.9028 1.7542 0.9834 0.98 0.9625 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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 3 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 8 6 19 19 14 17 17 15 13 17 17 9 19 19 14 21 21 108.4009 109.2375 108.2898 106.8947 111.6298 112.3033 117.3379 111.8614 114.2933 105.0261 104.0292 100.4246 99.1382 103.3141 87.855 103.7122 102.2613 97.6749 103.3958 96.2288 97.8146 103.9876 101.0118 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 18 12 10 10 5 3 18 12 10 10 5 8 9 13 14 17 19 8 9 13 14 17 19 16 20 16 20 16 18 16 20 16 20 16 18 7 2 4 1 1 8 7 2 4 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.1858 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 174.2084 168.2485 174.8155 176.2221 175.6418 172.3047 176.3139 181.9433 182.8532 178.9178 185.2341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 11 11 17 17 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 10 10 10 10 10 10 10 10 12 12 18 18 18 18 3 3 3 5 5 5 5 5 5 16 16 18 18 18 18 16 16 16 16 20 20 20 20 16 16 20 20 20 20 8 8 8 6 19 6 19 6 19 13 17 7 9 7 9 8 13 8 13 9 21 9 21 8 17 14 21 14 21 -50.4394 -168.0811 68.7501 -177.6766 63.1414 63.068 -56.114 -56.9693 -176.1512 145.5771 43.4973 28.3359 -70.0784 -94.7751 166.8106 28.5689 -61.9754 -77.2763 -167.8206 -102.5347 2.9295 -0.4005 105.0637 -14.4834 88.2316 -12.2075 -114.4471 91.8508 -10.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 646.6277504799 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 36 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00095 0.00255 0.00409 0.00520 0.00689 0.00811 0.00982 0.00986 0.01076 0.01516 0.01539 0.01840 0.01996 0.02476 0.03001 0.03656 0.03692 0.04088 0.04865 0.05333 0.05865 0.05903 0.06233 0.06319 0.07080 0.07160 0.07698 0.07916 0.08940 0.09815 0.10396 0.10639 0.11216 0.11944 0.14169 0.14821 0.16010 0.16644 0.18670 0.21649 0.31142 0.36928 0.40809 0.42402 0.44475 0.49086 0.50626 0.50681 0.51707 0.52494 0.53339 0.53954 0.55032 0.55111 0.55219 0.56683 -1.89459179e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D28 D29 2.67293 2.73366 2.68728 2.72189 3.48951 1.82208 3.39938 1.84642 1.83960 3.36026 1.86458 1.82455 1.86062 3.37887 1.85581 1.82219 3.37820 3.39043 1.86131 1.85696 1.82436 1.88228 1.90703 1.89701 1.86044 1.95010 1.96490 2.04694 1.94591 1.94153 1.90998 1.82940 1.83885 1.72486 1.82802 1.94464 1.82386 1.92151 1.70761 1.79710 1.73692 1.69274 1.82758 1.84114 3.00346 3.09381 3.16880 3.09073 3.08982 3.02608 3.06668 3.02255 3.21751 3.26359 3.05011 3.21166 -0.85409 -2.90022 1.22966 -3.12469 1.02118 1.08347 -1.05385 -1.00949 3.13637 3.02727 0.92639 0.54585 -1.18487 -1.59971 2.95276 0.43139 -1.68575 -1.44576 2.72029 -1.88377 -0.01865 -0.00617 1.85894 -1.21775 0.80959 -0.17426 -2.03985 1.64383 -0.22176 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00003 -0.00012 0.00100 -0.00001 0.00143 0.00002 -0.00003 0.00101 -0.00010 0.00000 -0.00011 -0.00080 0.00013 0.00000 -0.00123 0.00177 0.00004 -0.00012 -0.00001 -0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00008 -0.00033 0.00015 0.00087 0.00013 0.00002 0.00186 0.00062 0.00000 -0.00080 -0.00001 0.00010 0.00017 -0.00009 -0.00045 -0.00086 0.00004 -0.00249 -0.00020 0.00054 0.00017 0.00003 0.00021 -0.00088 -0.00092 -0.00002 -0.00010 0.00036 -0.00029 -0.00076 -0.00100 -0.00091 -0.00099 0.00034 -0.00055 0.00034 -0.00055 0.00033 -0.00057 0.00014 0.00063 -0.00017 -0.00025 -0.00078 -0.00086 -0.00083 -0.00005 -0.00146 -0.00068 -0.00115 -0.00183 0.00105 0.00036 -0.00271 -0.00313 -0.00065 0.00218 -0.00073 0.00210 -0.00004 -0.00004 -0.00003 0.00011 -0.00097 0.00001 -0.00142 -0.00002 0.00003 -0.00102 0.00010 -0.00000 0.00013 0.00092 -0.00012 0.00000 0.00122 -0.00207 -0.00004 0.00012 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00005 0.00030 -0.00008 -0.00092 -0.00014 -0.00005 -0.00220 -0.00073 -0.00001 0.00071 0.00004 -0.00028 -0.00019 0.00010 0.00033 0.00102 -0.00002 0.00283 0.00006 -0.00042 0.00013 -0.00000 -0.00018 0.00082 0.00100 0.00004 0.00002 -0.00018 0.00050 0.00057 0.00125 0.00120 0.00125 -0.00028 0.00061 -0.00031 0.00058 -0.00029 0.00059 -0.00066 -0.00096 0.00004 0.00015 0.00063 0.00074 0.00055 0.00003 0.00131 0.00079 0.00186 0.00269 -0.00075 0.00008 0.00341 0.00373 0.00048 -0.00278 0.00056 -0.00270 -0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00012 0.00001 0.00000 -0.00001 -0.00029 0.00000 -0.00000 -0.00000 0.00002 -0.00004 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 -0.00034 -0.00011 -0.00001 -0.00010 0.00003 -0.00018 -0.00002 0.00001 -0.00012 0.00017 0.00003 0.00033 -0.00014 0.00011 0.00030 0.00003 0.00004 -0.00007 0.00008 0.00001 -0.00008 0.00019 0.00021 -0.00019 0.00024 0.00028 0.00026 0.00006 0.00005 0.00004 0.00003 0.00003 0.00003 -0.00053 -0.00034 -0.00013 -0.00010 -0.00015 -0.00012 -0.00028 -0.00001 -0.00016 0.00011 0.00072 0.00086 0.00030 0.00044 0.00071 0.00060 -0.00017 -0.00060 -0.00017 -0.00060 2.67293 2.73368 2.68728 2.72187 3.48954 1.82208 3.39939 1.84641 1.83960 3.36026 1.86457 1.82455 1.86064 3.37899 1.85582 1.82219 3.37819 3.39014 1.86131 1.85696 1.82435 1.88230 1.90699 1.89701 1.86043 1.95009 1.96493 2.04691 1.94598 1.94149 1.90997 1.82938 1.83851 1.72475 1.82801 1.94455 1.82388 1.92133 1.70759 1.79712 1.73680 1.69291 1.82761 1.84147 3.00332 3.09393 3.16910 3.09076 3.08985 3.02602 3.06676 3.02256 3.21743 3.26377 3.05032 3.21147 -0.85384 -2.89993 1.22992 -3.12463 1.02123 1.08350 -1.05382 -1.00946 3.13640 3.02675 0.92606 0.54572 -1.18497 -1.59986 2.95264 0.43110 -1.68576 -1.44592 2.72040 -1.88305 -0.01779 -0.00588 1.85938 -1.21704 0.81019 -0.17443 -2.04045 1.64366 -0.22236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000929 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.472141e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 8 6 19 18 16 18 20 11 14 17 13 15 16 20 17 19 21 1.4145 1.4466 1.422 1.4404 1.8466 0.9642 1.7989 0.9771 0.9735 1.7782 0.9867 0.9655 0.9846 1.788 0.9821 0.9643 1.7877 1.7941 0.985 0.9827 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 1 6 11 11 14 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 3 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 8 6 19 19 14 17 17 15 13 17 17 9 19 19 14 21 21 107.847 109.2648 108.6905 106.5956 111.7323 112.5803 117.2813 111.4922 111.2413 109.4339 104.817 105.3583 98.8274 104.7377 111.4198 104.4994 110.0946 97.8387 102.9665 99.5181 96.9868 104.7127 105.4895 -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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 18 12 10 10 5 3 18 12 10 10 8 9 13 14 17 19 8 9 13 14 17 16 20 16 20 16 18 16 20 16 20 16 7 2 4 1 1 8 7 2 4 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0858 -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 = 0.0 177.2625 181.5586 177.0859 177.0334 173.3819 175.7078 173.1792 184.3497 186.9897 174.7585 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 11 11 17 17 15 15 7 7 19 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 10 10 10 10 10 10 10 10 12 12 18 18 18 3 3 3 5 5 5 5 5 5 16 16 18 18 18 18 16 16 16 16 20 20 20 20 16 16 20 20 20 8 8 8 6 19 6 19 6 19 13 17 7 9 7 9 8 13 8 13 9 21 9 21 8 17 14 21 14 -48.9356 -166.1703 70.4545 -179.0314 58.5094 62.078 -60.3812 -57.8397 179.701 173.4499 53.0784 31.275 -67.888 -91.6564 169.1805 24.7167 -96.5864 -82.836 155.8609 -107.9319 -1.0685 -0.3538 106.5096 -69.7718 46.386 -9.9845 -116.8748 94.1843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0199880300 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7154,.1473,.2977;-1.2227,-.7773,-.6351;-.9738,1.359,.1655;-3.0507,.4502,-.0122;-1.5746,-.4212,1.6164;-1.9315,.1587,2.2966;1.5139,-.23,1.7386;.9512,1.2257,.1771;1.2039,-2.2333,1.1091;1.9651,-1.1156,-1.5688;1.1432,-.9779,-2.0504;1.7609,3.2936,-1.7194;1.9415,2.5482,-1.1226;1.7381,-1.8016,-.9012;.8037,3.2784,-1.8092;1.9032,1.0794,.0864;1.9638,.3078,-.5203;1.0675,-.9076,2.2655;.117,-.7273,2.109;1.2503,-2.8936,.382;.3292,-3.0497,.1504; 0.000000 1.402742 0.000000 1.426792 2.294988 0.000000 1.403892 2.288297 2.273958 0.000000 1.442906 2.306519 2.373908 2.364407 0.000000 2.010556 3.158032 2.626710 2.582228 0.962393 0.000000 3.556250 3.663806 3.344994 4.935971 3.096875 3.511887 0.000000 2.878943 3.065626 1.929704 4.080762 3.341262 3.733765 2.207806 0.000000 3.853285 3.324272 4.305596 5.153674 3.355838 4.118587 2.122635 3.591326 0.000000 4.315558 3.338886 4.215294 5.480193 4.812175 5.634523 3.453511 3.091589 2.999889 0.000000 3.866695 2.764278 3.854033 4.876786 4.598107 5.444476 3.879921 3.139231 3.400332 0.962471 0.000000 5.104141 5.162359 3.843687 5.843862 6.004411 6.292022 4.943175 2.920302 6.233541 4.416495 4.328562 0.000000 4.599431 4.616244 3.401866 5.527853 5.355660 5.692197 4.011017 2.102102 5.328006 3.691021 3.732542 0.971787 0.000000 4.142667 3.144266 4.299048 5.365944 4.383841 5.247312 3.080374 3.308543 2.124377 0.983680 1.533949 5.160449 4.360174 0.000000 4.537433 4.683332 3.277596 5.107239 5.574755 5.837033 5.039898 2.860132 6.249429 4.551275 4.276624 0.961549 1.516351 5.244373 0.000000 3.742696 3.706729 2.891717 4.994707 4.085122 4.520808 2.143822 0.967457 3.536801 2.749865 3.062085 2.860754 1.902805 3.050027 3.104512 0.000000 3.772386 3.368171 3.194504 5.042151 4.197308 4.809391 2.365280 1.534328 3.112836 1.767922 2.160479 3.223904 2.320043 2.155356 3.439649 0.983428 0.000000 3.567822 3.698088 3.703355 4.898065 2.763833 3.183058 0.967444 2.987670 1.764555 3.943446 4.317209 5.831822 4.917908 3.358152 5.847659 3.065119 3.168826 0.000000 2.720868 3.054071 3.052838 3.990006 1.788297 2.239776 1.528288 2.870935 2.109341 4.134204 4.291440 5.790149 4.949806 3.583719 5.645221 3.247332 3.375639 0.980006 0.000000 4.248454 3.410172 4.804050 5.462168 3.951829 4.806860 3.000742 4.135287 0.983213 2.734536 3.098125 6.554234 5.688183 1.754207 6.564646 4.037148 3.401846 2.743239 2.993265 0.000000 3.797719 2.861693 4.597319 4.868223 3.561316 4.473323 3.446250 4.320559 1.533202 3.061405 3.130298 6.766328 5.962990 2.156103 6.641537 4.419429 3.794056 3.099630 3.045445 0.962544 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3509,-1.1542,-.2093;1.0408,-.2801,-1.2617;.1309,-1.6624,.3284;2.0628,-2.2532,-.7154;2.1042,-.4224,.7801;2.3759,-.9851,1.5121;-.2484,1.3351,1.7637;-1.2368,-.381,.7879;.7147,2.6033,.3603;-1.5795,1.7853,-1.391;-1.2434,1.1016,-1.9792;-3.7043,-1.7858,.1049;-3.206,-1.0042,.3968;-.7754,2.2827,-1.1195;-3.0198,-2.3727,-.2292;-1.9148,.3002,.8989;-1.8368,.842,.0819;.6545,1.6701,1.8566;1.2068,.9251,1.5396;.6952,3.0315,-.5246;1.3617,2.554,-1.0289; 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0.000000 1.414456 0.000000 1.446589 2.312463 0.000000 1.422047 2.313045 2.299984 0.000000 1.440361 2.319714 2.389615 2.381142 0.000000 2.005487 3.170561 2.628109 2.597860 0.964205 0.000000 3.464406 3.507356 3.258529 4.873265 3.082572 3.537905 0.000000 2.819788 3.006129 1.846569 4.022384 3.316981 3.698748 2.147074 0.000000 3.888745 3.269469 4.347832 5.201468 3.480768 4.271703 2.142548 3.633591 0.000000 4.476911 3.502877 4.315960 5.641732 5.006711 5.809128 3.369479 3.149799 3.014686 0.000000 4.199149 3.100965 4.109315 5.194257 4.961595 5.788541 3.905116 3.294844 3.499403 0.965511 0.000000 6.017779 6.133797 4.775397 7.049126 6.485227 6.686513 4.412353 3.259558 6.071653 4.651253 5.025480 0.000000 5.126326 5.203257 3.962262 6.229112 5.569260 5.832355 3.491775 2.326904 5.128712 3.851294 4.238450 0.982052 0.000000 4.269195 3.236552 4.382164 5.487239 4.575901 5.432108 3.041924 3.369517 2.150154 0.984598 1.545272 5.289291 4.419213 0.000000 6.204155 6.219433 4.945120 7.134786 6.861061 7.115765 4.997602 3.565253 6.481856 4.648281 4.883445 0.964260 1.541436 5.413945 0.000000 3.653966 3.625295 2.812456 4.928860 3.978259 4.401717 1.912346 0.973473 3.448452 2.769608 3.173908 2.768838 1.787669 3.046185 3.182571 0.000000 3.769459 3.360464 3.169501 5.044801 4.212945 4.810419 2.209984 1.548525 3.085842 1.788021 2.245818 3.251000 2.318582 2.169510 3.471408 0.984964 0.000000 3.509860 3.565718 3.664705 4.877361 2.775744 3.250166 0.977082 2.953946 1.778175 3.903330 4.401563 5.380432 4.466094 3.351056 5.973498 2.862165 3.051820 0.000000 2.681051 2.956066 3.048735 3.987223 1.798876 2.306477 1.533360 2.860424 2.169196 4.194715 4.493807 5.699362 4.762494 3.661631 6.226280 3.091581 3.324080 0.982663 0.000000 4.373581 3.462152 4.908197 5.596685 4.160942 5.029266 3.010410 4.207505 0.986691 2.773263 3.201000 6.529616 5.605238 1.794139 6.835745 3.990519 3.407851 2.759673 3.084849 0.000000 4.045309 3.026074 4.827503 5.116389 3.884026 4.806197 3.517069 4.484711 1.545774 3.191794 3.348039 7.104907 6.153334 2.253018 7.352118 4.463437 3.888386 3.171721 3.210123 0.965408 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8127,-.7959,-.1899;1.4785,.2517,-1.0795;.6865,-1.7017,-.1285;2.9014,-1.5373,-.726;2.1118,-.2285,1.0998;2.3605,-.909,1.736;-.8057,.6587,1.5508;-.9814,-.9605,.1518;-.0311,2.4934,.7605;-1.7283,1.578,-1.5569;-1.1996,1.2401,-2.2907;-4.0636,-2.0168,.2482;-3.2509,-1.4654,.2464;-1.1221,2.1783,-1.0653;-4.1964,-2.2609,-.6751;-1.7862,-.4443,.3347;-1.8071,.2393,-.3742;-.1059,1.1945,1.9726;.7152,.7074,1.7397;-.0715,3.1453,.0209;.807,3.1178,-.3784; 0.8408962 0.5642711 0.4383665 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 1.24921052e+00 -8.41936873e-02 -6.00220242e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001922258 -0.002736513 0.006186237 0.003739546 -0.005754205 -0.006010164 0.006655889 0.007529559 -0.000876744 -0.011278935 0.002394466 -0.002166440 0.001466392 -0.002513187 0.002953279 -0.001097101 0.001262125 0.000500972 0.002463600 0.003105427 -0.002176410 -0.004673243 0.000315111 0.000849510 -0.000002690 0.001261611 0.002009188 0.003107363 0.000709317 -0.000695315 -0.002683953 0.000750083 -0.002282462 0.002278968 0.003011562 -0.002320705 0.001322507 -0.004083045 0.003556241 -0.000144391 -0.001474503 0.001123060 -0.003613300 0.000851573 -0.000962342 0.002267337 0.001034580 0.001219150 0.000627852 -0.000905400 -0.000585648 0.001985337 -0.001965668 0.002299027 -0.003909811 0.000557214 -0.001160436 0.002580425 -0.001971463 -0.000543636 -0.003014050 -0.001378645 -0.000916361 0.011278935 0.003074478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142335036979 -783.142340392681 -0.000005355702 -783.142340302608 0.000000090073 -783.142340506970 -0.000000204362 -783.142340507752 -0.000000000781 -783.142340507839 -0.000000000088 -783.142340507863 -0.000000000024 -783.142340508 7 7.806301276231e+02 -3.147219028445e+03 9.462260000605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13781.100S Wed Jun 28 09:03:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.943020 -0.454303 -0.473206 -0.459525 -0.814097 0.314023 0.347478 0.326076 0.418467 -0.731387 0.306468 -0.713641 0.395024 0.417377 0.310982 -0.805968 0.455490 -0.779055 0.418445 -0.725960 0.304293 -1.00000 -24.63473 -24.63128 -24.62947 -19.12241 -19.12099 -19.11998 -19.11185 -19.11176 -19.10927 -6.84298 -1.18509 -1.14246 -1.14004 -1.02114 -1.00975 -1.00664 -0.99921 -0.99501 -0.98804 -0.56275 -0.53607 -0.53032 -0.52364 -0.52209 -0.51969 -0.51074 -0.48945 -0.48340 -0.42680 -0.41675 -0.41204 -0.40778 -0.40071 -0.39737 -0.39569 -0.38619 -0.37658 -0.37243 -0.35948 -0.34888 -0.32272 -0.32031 -0.31886 -0.31369 -0.31153 -0.30935 -0.00213 0.02293 0.03004 0.03345 0.06324 0.08096 0.08406 0.09200 0.11382 0.12256 0.13285 0.14320 0.14413 0.14666 0.15411 0.16346 0.16863 0.17393 0.18345 0.18549 0.20057 0.20371 0.21011 0.21768 0.22122 0.23582 0.23850 0.24321 0.24720 0.25306 0.26609 0.27017 0.27458 0.27582 0.27823 0.28770 0.29083 0.29494 0.29749 0.30411 0.31299 0.32815 0.33764 0.35055 0.36412 0.36725 0.38694 0.40287 0.41977 0.43561 0.47514 0.48760 0.49064 0.50357 0.50931 0.52711 0.53312 0.54560 0.55796 0.57401 0.57896 0.58515 0.59856 0.60957 0.63280 0.64375 0.65650 0.66873 0.70340 0.74810 0.94515 0.94685 0.96231 0.97513 0.98333 0.98555 0.99696 1.01117 1.01575 1.02589 1.04370 1.04954 1.07502 1.07961 1.09625 1.10310 1.11095 1.11809 1.15020 1.17083 1.23305 1.23964 1.25775 1.28481 1.28958 1.30754 1.31318 1.32294 1.32775 1.34634 1.34898 1.36226 1.36562 1.37685 1.38115 1.39836 1.41342 1.42096 1.42765 1.44566 1.45317 1.45916 1.47978 1.48663 1.49619 1.50882 1.51434 1.54335 1.57628 1.61968 1.63896 1.65732 1.67435 1.69376 1.71656 1.72914 1.75027 1.76282 1.77310 1.82475 1.93882 2.00556 2.03184 2.03973 2.05183 2.06680 2.09389 2.19889 2.21948 2.25892 2.29820 2.31240 2.36128 2.38335 2.43482 2.45366 2.47637 2.53510 2.63037 2.64527 2.65206 2.69778 2.71791 2.75418 2.75980 2.77470 2.77987 2.82966 3.07260 3.07733 3.09906 3.10341 3.11619 3.11792 3.13157 3.14210 3.14696 3.16938 3.17351 3.21651 3.23939 3.30172 3.31895 3.33479 3.34612 3.37124 3.51916 3.68692 3.69446 3.71281 3.73108 3.78673 3.79637 3.80622 3.81638 3.82661 3.84069 3.85949 3.86509 3.88686 3.90475 3.91136 3.91658 3.94234 3.94739 3.95945 3.98251 4.10181 4.21827 4.24017 4.35688 4.64481 4.66589 4.94398 5.01729 5.02889 5.06483 5.07560 5.18292 5.30360 5.32016 5.35841 5.41505 5.46519 5.48327 5.56194 5.66431 5.67382 5.68073 5.70844 5.75311 6.30201 6.31671 6.34551 6.38190 6.41823 6.45897 6.47544 6.58959 6.62998 14.54706 49.87733 49.90129 49.91702 49.92999 49.94380 49.96474 66.83198 66.84479 66.86025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.932086 -0.456099 -0.473188 -0.458629 -0.794104 0.318565 0.359108 0.349627 0.405582 -0.715666 0.305978 -0.749202 0.437652 0.406349 0.309837 -0.840184 0.453032 -0.768168 0.395411 -0.722030 0.304044 -1.00000 6.16763584e-01 2.28451458e-01 -1.01020087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5677 0.5807 -2.5677 3.0639 -104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119 -18.6502 0.1704 18.4798 4.3209 16.3453 -4.1119 70.5590 -26.5982 -30.5838 32.6446 41.6712 -17.5109 6.6220 -16.5867 -17.3678 -43.1306 -2238.7719 -1238.4388 -452.6791 -94.7502 206.3024 41.7869 -8.0784 33.4067 -44.3493 -546.9604 -348.6477 -252.7607 83.4036 49.2271 5.7572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1423405 1.65E-9 1.03E-5 -17.5624291,-0.2828174,17.8452464,-5.6155531,-2.6060079,2.461427 C01 [X(B1F3H11O6)] -0.6746192 -0.6881032 -0.7242211 0.000027894 -0.000022002 0.000025588 -0.000000083 -0.000012951 -0.000002026 -0.000015559 0.000000799 -0.000002338 -0.000014907 -0.000018314 -0.000008988 -0.000009295 0.000008647 -0.000015765 0.000000338 -0.000017917 0.000001349 -0.000002842 0.000002498 0.000002736 0.000000249 -0.000001788 0.000000577 0.000008087 -0.000003988 -0.000000590 0.000012739 0.000002991 -0.000003586 0.000002963 0.000003949 0.000004020 -0.000012161 0.000013014 -0.000001397 -0.000018399 0.000001975 -0.000005305 0.000007760 -0.000000300 0.000005380 -0.000018406 0.000005589 -0.000005586 -0.000007656 0.000007076 0.000002563 -0.000001191 0.000000625 -0.000004490 -0.000000331 0.000019347 0.000003438 0.000012799 -0.000005450 -0.000000888 0.000013083 0.000017493 -0.000000896 0.000014918 -0.000001292 0.000006203 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization acidity/ CONF28 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; Optimization acidity/ CONF28 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 3 5 5 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 8 6 19 18 16 18 20 11 14 17 13 15 16 20 17 19 21 1.4145 1.4466 1.422 1.4404 1.8466 0.9642 1.7989 0.9771 0.9735 1.7782 0.9867 0.9655 0.9846 1.788 0.9821 0.9643 1.7877 1.7941 0.985 0.9827 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 3 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 8 6 19 19 14 17 17 15 13 17 17 9 19 19 14 21 21 107.847 109.2648 108.6905 106.5956 111.7323 112.5803 117.2813 111.4922 111.2413 109.4339 104.817 105.3583 98.8274 104.7377 111.4198 104.4994 110.0946 97.8387 102.9665 99.5181 96.9868 104.7127 105.4895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 18 12 10 10 5 3 18 12 10 10 5 8 9 13 14 17 19 8 9 13 14 17 19 16 20 16 20 16 18 16 20 16 20 16 18 7 2 4 1 1 8 7 2 4 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2625 181.5586 177.0859 177.0334 173.3819 175.7078 173.1792 184.3497 186.9897 174.7585 184.0146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 11 11 14 14 11 11 17 17 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 10 10 10 10 10 10 10 10 12 12 18 18 18 18 3 3 3 5 5 5 5 5 5 16 16 18 18 18 18 16 16 16 16 20 20 20 20 16 16 20 20 20 20 8 8 8 6 19 6 19 6 19 13 17 7 9 7 9 8 13 8 13 9 21 9 21 8 17 14 21 14 21 -48.9356 -166.1703 70.4545 -179.0314 58.5094 62.078 -60.3812 -57.8397 179.701 173.4499 53.0784 31.275 -67.888 -91.6564 169.1805 24.7167 -96.5864 -82.836 155.8609 -107.9319 -1.0685 -0.3538 106.5096 -69.7718 46.386 -9.9845 -116.8748 94.1843 -12.706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00080 0.00158 0.00204 0.00255 0.00322 0.00427 0.00504 0.00661 0.00697 0.00759 0.00803 0.00914 0.01065 0.01167 0.01198 0.01222 0.01347 0.01471 0.01545 0.01593 0.01651 0.01783 0.02024 0.02074 0.02226 0.02278 0.03336 0.04187 0.05439 0.05868 0.06394 0.06915 0.07582 0.08039 0.09064 0.09504 0.11170 0.13353 0.13615 0.17054 0.20470 0.24837 0.28056 0.33354 0.38626 0.43476 0.45177 0.45608 0.46090 0.46888 0.47066 0.49305 0.52584 0.52614 0.52955 0.53012 Angle between quadratic step and forces= 64.17 degrees. 1 2 0.00055616 0.00000022 0.00000020 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D28 D29 2.67293 2.73366 2.68728 2.72189 3.48951 1.82208 3.39938 1.84642 1.83960 3.36026 1.86458 1.82455 1.86062 3.37887 1.85581 1.82219 3.37820 3.39043 1.86131 1.85696 1.82436 1.88228 1.90703 1.89701 1.86044 1.95010 1.96490 2.04694 1.94591 1.94153 1.90998 1.82940 1.83885 1.72486 1.82802 1.94464 1.82386 1.92151 1.70761 1.79710 1.73692 1.69274 1.82758 1.84114 3.00346 3.09381 3.16880 3.09073 3.08982 3.02608 3.06668 3.02255 3.21751 3.26359 3.05011 3.21166 -0.85409 -2.90022 1.22966 -3.12469 1.02118 1.08347 -1.05385 -1.00949 3.13637 3.02727 0.92639 0.54585 -1.18487 -1.59971 2.95276 0.43139 -1.68575 -1.44576 2.72029 -1.88377 -0.01865 -0.00617 1.85894 -1.21775 0.80959 -0.17426 -2.03985 1.64383 -0.22176 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00010 -0.00011 0.00054 -0.00001 0.00048 -0.00001 -0.00001 0.00061 -0.00005 0.00000 0.00003 0.00015 0.00002 0.00000 -0.00008 -0.00047 0.00001 -0.00004 0.00000 0.00001 -0.00007 0.00003 -0.00006 0.00005 0.00003 -0.00042 0.00014 0.00016 0.00017 -0.00003 -0.00094 -0.00039 -0.00001 -0.00004 0.00004 -0.00053 -0.00035 -0.00000 -0.00039 0.00057 0.00002 0.00057 0.00009 -0.00007 0.00021 0.00006 0.00000 -0.00018 0.00014 -0.00021 0.00010 0.00009 0.00017 -0.00014 0.00018 0.00029 0.00026 0.00048 0.00005 0.00041 -0.00001 0.00043 0.00000 -0.00078 -0.00015 -0.00053 -0.00009 -0.00088 -0.00045 -0.00051 -0.00013 -0.00015 0.00023 0.00128 0.00161 0.00013 0.00045 0.00018 -0.00010 0.00001 -0.00075 -0.00013 -0.00089 0.00001 0.00003 0.00010 -0.00011 0.00054 -0.00001 0.00048 -0.00001 -0.00001 0.00061 -0.00005 0.00000 0.00003 0.00015 0.00002 0.00000 -0.00008 -0.00047 0.00001 -0.00004 0.00000 0.00001 -0.00007 0.00003 -0.00006 0.00005 0.00003 -0.00042 0.00014 0.00016 0.00017 -0.00003 -0.00094 -0.00039 -0.00001 -0.00004 0.00004 -0.00053 -0.00035 -0.00000 -0.00039 0.00057 0.00002 0.00057 0.00009 -0.00007 0.00021 0.00006 0.00000 -0.00018 0.00014 -0.00021 0.00010 0.00009 0.00017 -0.00014 0.00018 0.00029 0.00026 0.00048 0.00005 0.00041 -0.00001 0.00043 0.00000 -0.00078 -0.00015 -0.00053 -0.00009 -0.00088 -0.00045 -0.00051 -0.00013 -0.00015 0.00023 0.00128 0.00161 0.00013 0.00045 0.00018 -0.00010 0.00001 -0.00075 -0.00013 -0.00089 2.67295 2.73369 2.68738 2.72177 3.49005 1.82207 3.39986 1.84641 1.83958 3.36087 1.86452 1.82455 1.86065 3.37902 1.85583 1.82219 3.37813 3.38996 1.86132 1.85692 1.82436 1.88230 1.90696 1.89704 1.86039 1.95015 1.96493 2.04652 1.94604 1.94169 1.91015 1.82937 1.83791 1.72447 1.82801 1.94460 1.82390 1.92098 1.70726 1.79710 1.73653 1.69331 1.82760 1.84171 3.00355 3.09374 3.16900 3.09079 3.08982 3.02590 3.06682 3.02233 3.21761 3.26367 3.05029 3.21152 -0.85390 -2.89993 1.22992 -3.12421 1.02123 1.08388 -1.05386 -1.00907 3.13638 3.02649 0.92624 0.54533 -1.18496 -1.60059 2.95231 0.43088 -1.68588 -1.44591 2.72052 -1.88248 -0.01704 -0.00605 1.85939 -1.21757 0.80949 -0.17425 -2.04060 1.64370 -0.22265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001841 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.854104e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 637.2301946096 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0194035425 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414456 0.000000 1.446589 2.312463 0.000000 1.422047 2.313045 2.299984 0.000000 1.440361 2.319714 2.389615 2.381142 0.000000 2.005487 3.170561 2.628109 2.597860 0.964205 0.000000 3.464406 3.507356 3.258529 4.873265 3.082572 3.537905 0.000000 2.819788 3.006129 1.846569 4.022384 3.316981 3.698748 2.147074 0.000000 3.888745 3.269469 4.347832 5.201468 3.480768 4.271703 2.142548 3.633591 0.000000 4.476911 3.502877 4.315960 5.641732 5.006711 5.809128 3.369479 3.149799 3.014686 0.000000 4.199149 3.100965 4.109315 5.194257 4.961595 5.788541 3.905116 3.294844 3.499403 0.965511 0.000000 6.017779 6.133797 4.775397 7.049126 6.485227 6.686513 4.412353 3.259558 6.071653 4.651253 5.025480 0.000000 5.126326 5.203257 3.962262 6.229112 5.569260 5.832355 3.491775 2.326904 5.128712 3.851294 4.238450 0.982052 0.000000 4.269195 3.236552 4.382164 5.487239 4.575901 5.432108 3.041924 3.369517 2.150154 0.984598 1.545272 5.289291 4.419213 0.000000 6.204155 6.219433 4.945120 7.134786 6.861061 7.115765 4.997602 3.565253 6.481856 4.648281 4.883445 0.964260 1.541436 5.413945 0.000000 3.653966 3.625295 2.812456 4.928860 3.978259 4.401717 1.912346 0.973473 3.448452 2.769608 3.173908 2.768838 1.787669 3.046185 3.182571 0.000000 3.769459 3.360464 3.169501 5.044801 4.212945 4.810419 2.209984 1.548525 3.085842 1.788021 2.245818 3.251000 2.318582 2.169510 3.471408 0.984964 0.000000 3.509860 3.565718 3.664705 4.877361 2.775744 3.250166 0.977082 2.953946 1.778175 3.903330 4.401563 5.380432 4.466094 3.351056 5.973498 2.862165 3.051820 0.000000 2.681051 2.956066 3.048735 3.987223 1.798876 2.306477 1.533360 2.860424 2.169196 4.194715 4.493807 5.699362 4.762494 3.661631 6.226280 3.091581 3.324080 0.982663 0.000000 4.373581 3.462152 4.908197 5.596685 4.160942 5.029266 3.010410 4.207505 0.986691 2.773263 3.201000 6.529616 5.605238 1.794139 6.835745 3.990519 3.407851 2.759673 3.084849 0.000000 4.045309 3.026074 4.827503 5.116389 3.884026 4.806197 3.517069 4.484711 1.545774 3.191794 3.348039 7.104907 6.153334 2.253018 7.352118 4.463437 3.888386 3.171721 3.210123 0.965408 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8127,-.7959,-.1899;1.4785,.2517,-1.0795;.6865,-1.7017,-.1285;2.9014,-1.5373,-.726;2.1118,-.2285,1.0998;2.3605,-.909,1.736;-.8057,.6587,1.5508;-.9814,-.9605,.1518;-.0311,2.4934,.7605;-1.7283,1.578,-1.5569;-1.1996,1.2401,-2.2907;-4.0636,-2.0168,.2482;-3.2509,-1.4654,.2464;-1.1221,2.1783,-1.0653;-4.1964,-2.2609,-.6751;-1.7862,-.4443,.3347;-1.8071,.2393,-.3742;-.1059,1.1945,1.9726;.7152,.7074,1.7397;-.0715,3.1453,.0209;.807,3.1178,-.3784; 0.8408962 0.5642711 0.4383665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142340507857 -783.142340508 1 7.806301249122e+02 -3.147219027723e+03 9.462260020491e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.19D+01 9.64D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.97D+00 1.61D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.45D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.00D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.89D-07 5.39D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.58D-10 2.21D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.70D-13 6.07D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.10D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.840 1.637 84.242 1.542 -0.493 82.919 79.740 1.097 78.636 0.883 -0.483 77.980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3303.400S Wed Jun 28 09:10:52 2023 -24.63473 -24.63128 -24.62947 -19.12241 -19.12099 -19.11998 -19.11185 -19.11176 -19.10927 -6.84298 -1.18509 -1.14246 -1.14004 -1.02114 -1.00975 -1.00664 -0.99921 -0.99501 -0.98804 -0.56275 -0.53607 -0.53032 -0.52364 -0.52209 -0.51969 -0.51074 -0.48945 -0.48340 -0.42680 -0.41675 -0.41204 -0.40778 -0.40071 -0.39737 -0.39569 -0.38619 -0.37658 -0.37243 -0.35948 -0.34888 -0.32272 -0.32031 -0.31886 -0.31369 -0.31153 -0.30935 -0.00213 0.02293 0.03004 0.03345 0.06324 0.08096 0.08406 0.09200 0.11382 0.12256 0.13285 0.14320 0.14413 0.14666 0.15411 0.16346 0.16863 0.17393 0.18345 0.18549 0.20057 0.20371 0.21011 0.21768 0.22122 0.23582 0.23850 0.24321 0.24720 0.25306 0.26609 0.27017 0.27458 0.27582 0.27823 0.28770 0.29083 0.29494 0.29749 0.30411 0.31299 0.32815 0.33764 0.35055 0.36412 0.36725 0.38694 0.40287 0.41977 0.43561 0.47514 0.48760 0.49064 0.50357 0.50931 0.52711 0.53312 0.54560 0.55796 0.57401 0.57896 0.58515 0.59856 0.60957 0.63280 0.64375 0.65650 0.66873 0.70340 0.74810 0.94515 0.94685 0.96231 0.97513 0.98333 0.98555 0.99696 1.01117 1.01575 1.02589 1.04370 1.04954 1.07502 1.07961 1.09625 1.10310 1.11095 1.11809 1.15020 1.17083 1.23305 1.23964 1.25775 1.28481 1.28958 1.30754 1.31318 1.32294 1.32775 1.34634 1.34898 1.36226 1.36562 1.37685 1.38115 1.39836 1.41342 1.42096 1.42765 1.44566 1.45317 1.45916 1.47978 1.48663 1.49619 1.50882 1.51434 1.54335 1.57628 1.61968 1.63896 1.65732 1.67435 1.69376 1.71656 1.72914 1.75027 1.76282 1.77310 1.82475 1.93882 2.00556 2.03184 2.03973 2.05183 2.06680 2.09389 2.19889 2.21948 2.25892 2.29820 2.31240 2.36128 2.38335 2.43482 2.45366 2.47637 2.53510 2.63037 2.64527 2.65206 2.69778 2.71791 2.75418 2.75980 2.77470 2.77987 2.82966 3.07260 3.07733 3.09906 3.10341 3.11619 3.11792 3.13157 3.14210 3.14696 3.16938 3.17351 3.21651 3.23939 3.30172 3.31895 3.33479 3.34612 3.37124 3.51916 3.68692 3.69446 3.71281 3.73108 3.78673 3.79637 3.80622 3.81638 3.82661 3.84069 3.85949 3.86509 3.88686 3.90475 3.91136 3.91658 3.94234 3.94739 3.95945 3.98251 4.10181 4.21827 4.24017 4.35688 4.64481 4.66589 4.94398 5.01729 5.02889 5.06483 5.07560 5.18292 5.30360 5.32016 5.35841 5.41505 5.46519 5.48327 5.56194 5.66431 5.67382 5.68073 5.70844 5.75311 6.30201 6.31671 6.34551 6.38190 6.41823 6.45897 6.47544 6.58959 6.62998 14.54706 49.87733 49.90129 49.91702 49.92999 49.94380 49.96474 66.83198 66.84479 66.86025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.932086 -0.456098 -0.473188 -0.458629 -0.794103 0.318565 0.359108 0.349627 0.405582 -0.715666 0.305978 -0.749202 0.437652 0.406349 0.309837 -0.840184 0.453032 -0.768168 0.395411 -0.722030 0.304044 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.932086 -0.456098 -0.473188 -0.458629 -0.475538 -0.003339 -0.001713 -0.037526 -0.013650 -0.012404 -1.00000 6.16763828e-01 2.28452004e-01 -1.01020087e+00 8.48395561e+01 1.63698461e+00 8.42418136e+01 1.54190358e+00 -4.92969254e-01 8.29188751e+01 -0.0008 0.0009 0.0010 7.9805 11.1151 15.0845 29.4748 36.2717 49.3974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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-0.000007665 0.000007072 0.000002556 -0.000001193 0.000000633 -0.000004484 -0.000000339 0.000019355 0.000003422 0.000012812 -0.000005452 -0.000000884 0.000013074 0.000017497 -0.000000898 0.000014925 -0.000001291 0.000006205 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF28 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 637.2301946096 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0194035425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414456 0.000000 1.446589 2.312463 0.000000 1.422047 2.313045 2.299984 0.000000 1.440361 2.319714 2.389615 2.381142 0.000000 2.005487 3.170561 2.628109 2.597860 0.964205 0.000000 3.464406 3.507356 3.258529 4.873265 3.082572 3.537905 0.000000 2.819788 3.006129 1.846569 4.022384 3.316981 3.698748 2.147074 0.000000 3.888745 3.269469 4.347832 5.201468 3.480768 4.271703 2.142548 3.633591 0.000000 4.476911 3.502877 4.315960 5.641732 5.006711 5.809128 3.369479 3.149799 3.014686 0.000000 4.199149 3.100965 4.109315 5.194257 4.961595 5.788541 3.905116 3.294844 3.499403 0.965511 0.000000 6.017779 6.133797 4.775397 7.049126 6.485227 6.686513 4.412353 3.259558 6.071653 4.651253 5.025480 0.000000 5.126326 5.203257 3.962262 6.229112 5.569260 5.832355 3.491775 2.326904 5.128712 3.851294 4.238450 0.982052 0.000000 4.269195 3.236552 4.382164 5.487239 4.575901 5.432108 3.041924 3.369517 2.150154 0.984598 1.545272 5.289291 4.419213 0.000000 6.204155 6.219433 4.945120 7.134786 6.861061 7.115765 4.997602 3.565253 6.481856 4.648281 4.883445 0.964260 1.541436 5.413945 0.000000 3.653966 3.625295 2.812456 4.928860 3.978259 4.401717 1.912346 0.973473 3.448452 2.769608 3.173908 2.768838 1.787669 3.046185 3.182571 0.000000 3.769459 3.360464 3.169501 5.044801 4.212945 4.810419 2.209984 1.548525 3.085842 1.788021 2.245818 3.251000 2.318582 2.169510 3.471408 0.984964 0.000000 3.509860 3.565718 3.664705 4.877361 2.775744 3.250166 0.977082 2.953946 1.778175 3.903330 4.401563 5.380432 4.466094 3.351056 5.973498 2.862165 3.051820 0.000000 2.681051 2.956066 3.048735 3.987223 1.798876 2.306477 1.533360 2.860424 2.169196 4.194715 4.493807 5.699362 4.762494 3.661631 6.226280 3.091581 3.324080 0.982663 0.000000 4.373581 3.462152 4.908197 5.596685 4.160942 5.029266 3.010410 4.207505 0.986691 2.773263 3.201000 6.529616 5.605238 1.794139 6.835745 3.990519 3.407851 2.759673 3.084849 0.000000 4.045309 3.026074 4.827503 5.116389 3.884026 4.806197 3.517069 4.484711 1.545774 3.191794 3.348039 7.104907 6.153334 2.253018 7.352118 4.463437 3.888386 3.171721 3.210123 0.965408 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8127,-.7959,-.1899;1.4785,.2517,-1.0795;.6865,-1.7017,-.1285;2.9014,-1.5373,-.726;2.1118,-.2285,1.0998;2.3605,-.909,1.736;-.8057,.6587,1.5508;-.9814,-.9605,.1518;-.0311,2.4934,.7605;-1.7283,1.578,-1.5569;-1.1996,1.2401,-2.2907;-4.0636,-2.0168,.2482;-3.2509,-1.4654,.2464;-1.1221,2.1783,-1.0653;-4.1964,-2.2609,-.6751;-1.7862,-.4443,.3347;-1.8071,.2393,-.3742;-.1059,1.1945,1.9726;.7152,.7074,1.7397;-.0715,3.1453,.0209;.807,3.1178,-.3784; 0.8408962 0.5642711 0.4383665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142340507854 -783.142340508 1 7.806301286027e+02 -3.147219028522e+03 9.462259991573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.200S Wed Jun 28 09:11:01 2023 -24.63473 -24.63128 -24.62947 -19.12241 -19.12099 -19.11998 -19.11185 -19.11176 -19.10927 -6.84298 -1.18509 -1.14246 -1.14004 -1.02114 -1.00975 -1.00664 -0.99921 -0.99501 -0.98804 -0.56275 -0.53607 -0.53032 -0.52364 -0.52209 -0.51969 -0.51074 -0.48945 -0.48340 -0.42680 -0.41675 -0.41204 -0.40778 -0.40071 -0.39737 -0.39569 -0.38619 -0.37658 -0.37243 -0.35948 -0.34888 -0.32272 -0.32031 -0.31886 -0.31369 -0.31153 -0.30935 -0.00213 0.02293 0.03004 0.03345 0.06324 0.08096 0.08406 0.09200 0.11382 0.12256 0.13285 0.14320 0.14413 0.14666 0.15411 0.16346 0.16863 0.17393 0.18345 0.18549 0.20057 0.20371 0.21011 0.21768 0.22122 0.23582 0.23850 0.24321 0.24720 0.25306 0.26609 0.27017 0.27458 0.27582 0.27823 0.28770 0.29083 0.29494 0.29749 0.30411 0.31299 0.32815 0.33764 0.35055 0.36412 0.36725 0.38694 0.40287 0.41977 0.43561 0.47514 0.48760 0.49064 0.50357 0.50931 0.52711 0.53312 0.54560 0.55796 0.57401 0.57896 0.58515 0.59856 0.60957 0.63280 0.64375 0.65650 0.66873 0.70340 0.74810 0.94515 0.94685 0.96231 0.97513 0.98333 0.98555 0.99696 1.01117 1.01575 1.02589 1.04370 1.04954 1.07502 1.07961 1.09625 1.10310 1.11095 1.11809 1.15020 1.17083 1.23305 1.23964 1.25775 1.28481 1.28958 1.30754 1.31318 1.32294 1.32775 1.34634 1.34898 1.36226 1.36562 1.37685 1.38115 1.39836 1.41342 1.42096 1.42765 1.44566 1.45317 1.45916 1.47978 1.48663 1.49619 1.50882 1.51434 1.54335 1.57628 1.61968 1.63896 1.65732 1.67435 1.69376 1.71656 1.72914 1.75027 1.76282 1.77310 1.82475 1.93882 2.00556 2.03184 2.03973 2.05183 2.06680 2.09389 2.19889 2.21948 2.25892 2.29820 2.31240 2.36128 2.38335 2.43482 2.45366 2.47637 2.53510 2.63037 2.64527 2.65206 2.69778 2.71791 2.75418 2.75980 2.77470 2.77987 2.82966 3.07260 3.07733 3.09906 3.10341 3.11619 3.11792 3.13157 3.14210 3.14696 3.16938 3.17351 3.21651 3.23939 3.30172 3.31895 3.33479 3.34612 3.37124 3.51916 3.68692 3.69446 3.71281 3.73108 3.78673 3.79637 3.80622 3.81638 3.82661 3.84069 3.85949 3.86509 3.88686 3.90475 3.91136 3.91658 3.94234 3.94739 3.95945 3.98251 4.10181 4.21827 4.24017 4.35688 4.64481 4.66589 4.94398 5.01729 5.02889 5.06483 5.07560 5.18292 5.30360 5.32016 5.35841 5.41505 5.46519 5.48327 5.56194 5.66431 5.67382 5.68073 5.70844 5.75311 6.30201 6.31671 6.34551 6.38190 6.41823 6.45897 6.47544 6.58959 6.62998 14.54706 49.87733 49.90129 49.91702 49.92999 49.94380 49.96474 66.83198 66.84479 66.86025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.932086 -0.456099 -0.473188 -0.458629 -0.794104 0.318565 0.359108 0.349627 0.405582 -0.715666 0.305978 -0.749202 0.437652 0.406349 0.309837 -0.840184 0.453032 -0.768168 0.395411 -0.722030 0.304044 -1.00000 1.5677 0.5807 -2.5677 3.0639 -104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119 -18.6502 0.1704 18.4798 4.3209 16.3453 -4.1119 70.5590 -26.5982 -30.5838 32.6446 41.6712 -17.5109 6.6220 -16.5867 -17.3678 -43.1306 -2238.7719 -1238.4389 -452.6790 -94.7502 206.3024 41.7869 -8.0784 33.4067 -44.3493 -546.9604 -348.6477 -252.7607 83.4036 49.2271 5.7572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF28 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1423405 RMSD=2.168e-09 Dipole=-0.6746192,-0.6881028,-0.7242212 Quadrupole=-17.5624283,-0.2828177,17.845246,-5.6155531,-2.6060082,2.4614277 PG=C01 [X(B1F3H11O6)] 0 -1.9683624044 -0.1440094678 0.4987569241 0 -1.4251830365 -1.1325992846 -0.3546663464 0 -1.4186579661 1.1341478012 0.1028284427 0 -3.372768989 -0.0642994646 0.290175296 0 -1.6290778153 -0.4719812824 1.8596247305 0 -1.9937764618 0.1704527518 2.4792730117 0 1.3720201949 0.0570922416 1.3951436975 0 0.4114991298 1.2356787999 -0.1208570301 0 1.3660821275 -2.06099079 1.0723428138 0 1.7882759052 -1.0833929387 -1.7480098587 0 0.9956973348 -1.1727107789 -2.2921172812 0 2.5585925763 3.4638818375 -1.1454647325 0 2.1252893529 2.6414067268 -0.8289062396 0 1.6787613868 -1.7504883008 -1.0321722143 0 2.3220662917 3.5222993685 -2.0784386638 0 1.3804491853 1.1558700291 -0.1700031799 0 1.5348838586 0.3997446856 -0.7820316619 0 1.1352850364 -0.6078245238 2.0708145338 0 0.1533306716 -0.5719147027 2.0809555679 0 1.5145512778 -2.788184945 0.4221850364 0 0.6549754991 -3.2190786801 0.3357435642 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF28 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 637.2301946096 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0194035425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414456 0.000000 1.446589 2.312463 0.000000 1.422047 2.313045 2.299984 0.000000 1.440361 2.319714 2.389615 2.381142 0.000000 2.005487 3.170561 2.628109 2.597860 0.964205 0.000000 3.464406 3.507356 3.258529 4.873265 3.082572 3.537905 0.000000 2.819788 3.006129 1.846569 4.022384 3.316981 3.698748 2.147074 0.000000 3.888745 3.269469 4.347832 5.201468 3.480768 4.271703 2.142548 3.633591 0.000000 4.476911 3.502877 4.315960 5.641732 5.006711 5.809128 3.369479 3.149799 3.014686 0.000000 4.199149 3.100965 4.109315 5.194257 4.961595 5.788541 3.905116 3.294844 3.499403 0.965511 0.000000 6.017779 6.133797 4.775397 7.049126 6.485227 6.686513 4.412353 3.259558 6.071653 4.651253 5.025480 0.000000 5.126326 5.203257 3.962262 6.229112 5.569260 5.832355 3.491775 2.326904 5.128712 3.851294 4.238450 0.982052 0.000000 4.269195 3.236552 4.382164 5.487239 4.575901 5.432108 3.041924 3.369517 2.150154 0.984598 1.545272 5.289291 4.419213 0.000000 6.204155 6.219433 4.945120 7.134786 6.861061 7.115765 4.997602 3.565253 6.481856 4.648281 4.883445 0.964260 1.541436 5.413945 0.000000 3.653966 3.625295 2.812456 4.928860 3.978259 4.401717 1.912346 0.973473 3.448452 2.769608 3.173908 2.768838 1.787669 3.046185 3.182571 0.000000 3.769459 3.360464 3.169501 5.044801 4.212945 4.810419 2.209984 1.548525 3.085842 1.788021 2.245818 3.251000 2.318582 2.169510 3.471408 0.984964 0.000000 3.509860 3.565718 3.664705 4.877361 2.775744 3.250166 0.977082 2.953946 1.778175 3.903330 4.401563 5.380432 4.466094 3.351056 5.973498 2.862165 3.051820 0.000000 2.681051 2.956066 3.048735 3.987223 1.798876 2.306477 1.533360 2.860424 2.169196 4.194715 4.493807 5.699362 4.762494 3.661631 6.226280 3.091581 3.324080 0.982663 0.000000 4.373581 3.462152 4.908197 5.596685 4.160942 5.029266 3.010410 4.207505 0.986691 2.773263 3.201000 6.529616 5.605238 1.794139 6.835745 3.990519 3.407851 2.759673 3.084849 0.000000 4.045309 3.026074 4.827503 5.116389 3.884026 4.806197 3.517069 4.484711 1.545774 3.191794 3.348039 7.104907 6.153334 2.253018 7.352118 4.463437 3.888386 3.171721 3.210123 0.965408 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8127,-.7959,-.1899;1.4785,.2517,-1.0795;.6865,-1.7017,-.1285;2.9014,-1.5373,-.726;2.1118,-.2285,1.0998;2.3605,-.909,1.736;-.8057,.6587,1.5508;-.9814,-.9605,.1518;-.0311,2.4934,.7605;-1.7283,1.578,-1.5569;-1.1996,1.2401,-2.2907;-4.0636,-2.0168,.2482;-3.2509,-1.4654,.2464;-1.1221,2.1783,-1.0653;-4.1964,-2.2609,-.6751;-1.7862,-.4443,.3347;-1.8071,.2393,-.3742;-.1059,1.1945,1.9726;.7152,.7074,1.7397;-.0715,3.1453,.0209;.807,3.1178,-.3784; 0.8408962 0.5642711 0.4383665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142340507854 -783.142340508 1 7.806301286027e+02 -3.147219028522e+03 9.462259991573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1322.500S Wed Jun 28 09:14:09 2023 -24.63473 -24.63128 -24.62947 -19.12241 -19.12099 -19.11998 -19.11185 -19.11176 -19.10927 -6.84298 -1.18509 -1.14246 -1.14004 -1.02114 -1.00975 -1.00664 -0.99921 -0.99501 -0.98804 -0.56275 -0.53607 -0.53032 -0.52364 -0.52209 -0.51969 -0.51074 -0.48945 -0.48340 -0.42680 -0.41675 -0.41204 -0.40778 -0.40071 -0.39737 -0.39569 -0.38619 -0.37658 -0.37243 -0.35948 -0.34888 -0.32272 -0.32031 -0.31886 -0.31369 -0.31153 -0.30935 -0.00213 0.02293 0.03004 0.03345 0.06324 0.08096 0.08406 0.09200 0.11382 0.12256 0.13285 0.14320 0.14413 0.14666 0.15411 0.16346 0.16863 0.17393 0.18345 0.18549 0.20057 0.20371 0.21011 0.21768 0.22122 0.23582 0.23850 0.24321 0.24720 0.25306 0.26609 0.27017 0.27458 0.27582 0.27823 0.28770 0.29083 0.29494 0.29749 0.30411 0.31299 0.32815 0.33764 0.35055 0.36412 0.36725 0.38694 0.40287 0.41977 0.43561 0.47514 0.48760 0.49064 0.50357 0.50931 0.52711 0.53312 0.54560 0.55796 0.57401 0.57896 0.58515 0.59856 0.60957 0.63280 0.64375 0.65650 0.66873 0.70340 0.74810 0.94515 0.94685 0.96231 0.97513 0.98333 0.98555 0.99696 1.01117 1.01575 1.02589 1.04370 1.04954 1.07502 1.07961 1.09625 1.10310 1.11095 1.11809 1.15020 1.17083 1.23305 1.23964 1.25775 1.28481 1.28958 1.30754 1.31318 1.32294 1.32775 1.34634 1.34898 1.36226 1.36562 1.37685 1.38115 1.39836 1.41342 1.42096 1.42765 1.44566 1.45317 1.45916 1.47978 1.48663 1.49619 1.50882 1.51434 1.54335 1.57628 1.61968 1.63896 1.65732 1.67435 1.69376 1.71656 1.72914 1.75027 1.76282 1.77310 1.82475 1.93882 2.00556 2.03184 2.03973 2.05183 2.06680 2.09389 2.19889 2.21948 2.25892 2.29820 2.31240 2.36128 2.38335 2.43482 2.45366 2.47637 2.53510 2.63037 2.64527 2.65206 2.69778 2.71791 2.75418 2.75980 2.77470 2.77987 2.82966 3.07260 3.07733 3.09906 3.10341 3.11619 3.11792 3.13157 3.14210 3.14696 3.16938 3.17351 3.21651 3.23939 3.30172 3.31895 3.33479 3.34612 3.37124 3.51916 3.68692 3.69446 3.71281 3.73108 3.78673 3.79637 3.80622 3.81638 3.82661 3.84069 3.85949 3.86509 3.88686 3.90475 3.91136 3.91658 3.94234 3.94739 3.95945 3.98251 4.10181 4.21827 4.24017 4.35688 4.64481 4.66589 4.94398 5.01729 5.02889 5.06483 5.07560 5.18292 5.30360 5.32016 5.35841 5.41505 5.46519 5.48327 5.56194 5.66431 5.67382 5.68073 5.70844 5.75311 6.30201 6.31671 6.34551 6.38190 6.41823 6.45897 6.47544 6.58959 6.62998 14.54706 49.87733 49.90129 49.91702 49.92999 49.94380 49.96474 66.83198 66.84479 66.86025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.932086 -0.456099 -0.473188 -0.458629 -0.794104 0.318565 0.359108 0.349627 0.405582 -0.715666 0.305978 -0.749202 0.437652 0.406349 0.309837 -0.840184 0.453032 -0.768168 0.395411 -0.722030 0.304044 -1.00000 1.5677 0.5807 -2.5677 3.0639 -104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119 -18.6502 0.1704 18.4798 4.3209 16.3453 -4.1119 70.5590 -26.5982 -30.5838 32.6446 41.6712 -17.5109 6.6220 -16.5867 -17.3678 -43.1306 -2238.7719 -1238.4389 -452.6790 -94.7502 206.3024 41.7869 -8.0784 33.4067 -44.3493 -546.9604 -348.6477 -252.7607 83.4036 49.2271 5.7572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF28 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1423405 RMSD=2.168e-09 Dipole=-0.6746192,-0.6881028,-0.7242212 Quadrupole=-17.5624283,-0.2828177,17.845246,-5.6155531,-2.6060082,2.4614277 PG=C01 [X(B1F3H11O6)] 0 -1.9683624044 -0.1440094678 0.4987569241 0 -1.4251830365 -1.1325992846 -0.3546663464 0 -1.4186579661 1.1341478012 0.1028284427 0 -3.372768989 -0.0642994646 0.290175296 0 -1.6290778153 -0.4719812824 1.8596247305 0 -1.9937764618 0.1704527518 2.4792730117 0 1.3720201949 0.0570922416 1.3951436975 0 0.4114991298 1.2356787999 -0.1208570301 0 1.3660821275 -2.06099079 1.0723428138 0 1.7882759052 -1.0833929387 -1.7480098587 0 0.9956973348 -1.1727107789 -2.2921172812 0 2.5585925763 3.4638818375 -1.1454647325 0 2.1252893529 2.6414067268 -0.8289062396 0 1.6787613868 -1.7504883008 -1.0321722143 0 2.3220662917 3.5222993685 -2.0784386638 0 1.3804491853 1.1558700291 -0.1700031799 0 1.5348838586 0.3997446856 -0.7820316619 0 1.1352850364 -0.6078245238 2.0708145338 0 0.1533306716 -0.5719147027 2.0809555679 0 1.5145512778 -2.788184945 0.4221850364 0 0.6549754991 -3.2190786801 0.3357435642 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9684,-.144,.4988;-1.4252,-1.1326,-.3547;-1.4187,1.1341,.1028;-3.3728,-.0643,.2902;-1.6291,-.472,1.8596;-1.9938,.1705,2.4793;1.372,.0571,1.3951;.4115,1.2357,-.1209;1.3661,-2.061,1.0723;1.7883,-1.0834,-1.748;.9957,-1.1727,-2.2921;2.5586,3.4639,-1.1455;2.1253,2.6414,-.8289;1.6788,-1.7505,-1.0322;2.3221,3.5223,-2.0784;1.3804,1.1559,-.17;1.5349,.3997,-.782;1.1353,-.6078,2.0708;.1533,-.5719,2.081;1.5146,-2.7882,.4222;.655,-3.2191,.3357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF28 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 637.2301946096 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0194035425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414456 0.000000 1.446589 2.312463 0.000000 1.422047 2.313045 2.299984 0.000000 1.440361 2.319714 2.389615 2.381142 0.000000 2.005487 3.170561 2.628109 2.597860 0.964205 0.000000 3.464406 3.507356 3.258529 4.873265 3.082572 3.537905 0.000000 2.819788 3.006129 1.846569 4.022384 3.316981 3.698748 2.147074 0.000000 3.888745 3.269469 4.347832 5.201468 3.480768 4.271703 2.142548 3.633591 0.000000 4.476911 3.502877 4.315960 5.641732 5.006711 5.809128 3.369479 3.149799 3.014686 0.000000 4.199149 3.100965 4.109315 5.194257 4.961595 5.788541 3.905116 3.294844 3.499403 0.965511 0.000000 6.017779 6.133797 4.775397 7.049126 6.485227 6.686513 4.412353 3.259558 6.071653 4.651253 5.025480 0.000000 5.126326 5.203257 3.962262 6.229112 5.569260 5.832355 3.491775 2.326904 5.128712 3.851294 4.238450 0.982052 0.000000 4.269195 3.236552 4.382164 5.487239 4.575901 5.432108 3.041924 3.369517 2.150154 0.984598 1.545272 5.289291 4.419213 0.000000 6.204155 6.219433 4.945120 7.134786 6.861061 7.115765 4.997602 3.565253 6.481856 4.648281 4.883445 0.964260 1.541436 5.413945 0.000000 3.653966 3.625295 2.812456 4.928860 3.978259 4.401717 1.912346 0.973473 3.448452 2.769608 3.173908 2.768838 1.787669 3.046185 3.182571 0.000000 3.769459 3.360464 3.169501 5.044801 4.212945 4.810419 2.209984 1.548525 3.085842 1.788021 2.245818 3.251000 2.318582 2.169510 3.471408 0.984964 0.000000 3.509860 3.565718 3.664705 4.877361 2.775744 3.250166 0.977082 2.953946 1.778175 3.903330 4.401563 5.380432 4.466094 3.351056 5.973498 2.862165 3.051820 0.000000 2.681051 2.956066 3.048735 3.987223 1.798876 2.306477 1.533360 2.860424 2.169196 4.194715 4.493807 5.699362 4.762494 3.661631 6.226280 3.091581 3.324080 0.982663 0.000000 4.373581 3.462152 4.908197 5.596685 4.160942 5.029266 3.010410 4.207505 0.986691 2.773263 3.201000 6.529616 5.605238 1.794139 6.835745 3.990519 3.407851 2.759673 3.084849 0.000000 4.045309 3.026074 4.827503 5.116389 3.884026 4.806197 3.517069 4.484711 1.545774 3.191794 3.348039 7.104907 6.153334 2.253018 7.352118 4.463437 3.888386 3.171721 3.210123 0.965408 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8127,-.7959,-.1899;1.4785,.2517,-1.0795;.6865,-1.7017,-.1285;2.9014,-1.5373,-.726;2.1118,-.2285,1.0998;2.3605,-.909,1.736;-.8057,.6587,1.5508;-.9814,-.9605,.1518;-.0311,2.4934,.7605;-1.7283,1.578,-1.5569;-1.1996,1.2401,-2.2907;-4.0636,-2.0168,.2482;-3.2509,-1.4654,.2464;-1.1221,2.1783,-1.0653;-4.1964,-2.2609,-.6751;-1.7862,-.4443,.3347;-1.8071,.2393,-.3742;-.1059,1.1945,1.9726;.7152,.7074,1.7397;-.0715,3.1453,.0209;.807,3.1178,-.3784; 0.8408962 0.5642711 0.4383665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 6.68D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146578631379 -783.179418894246 -0.032840262867 -783.179583902565 -0.000165008319 -783.179745487782 -0.000161585217 -783.179754178189 -0.000008690407 -783.179755078942 -0.000000900753 -783.179755096887 -0.000000017945 -783.179755107013 -0.000000010126 -783.179755107029 -0.000000000016 -783.179755107 9 7.805169778909e+02 -3.147489407892e+03 9.465721146404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1154S Wed Jun 28 09:16:34 2023 -24.63284 -24.62932 -24.62764 -19.12207 -19.12064 -19.11957 -19.11188 -19.11152 -19.10724 -6.83278 -1.18133 -1.13946 -1.13706 -1.01989 -1.00852 -1.00519 -0.99757 -0.99332 -0.98619 -0.55931 -0.53444 -0.52875 -0.52230 -0.52089 -0.51821 -0.50810 -0.48649 -0.48033 -0.42583 -0.41600 -0.41181 -0.40693 -0.39973 -0.39716 -0.39582 -0.38607 -0.37567 -0.37168 -0.35862 -0.34780 -0.32282 -0.32040 -0.31885 -0.31427 -0.31159 -0.30863 -0.00254 0.02223 0.02906 0.03285 0.06127 0.07842 0.08269 0.09005 0.11165 0.11911 0.13011 0.13987 0.14121 0.14317 0.15266 0.15767 0.16475 0.17038 0.17873 0.18171 0.18972 0.20052 0.20600 0.21408 0.21667 0.22816 0.23480 0.23654 0.24039 0.24811 0.24992 0.25601 0.26521 0.26771 0.27045 0.27458 0.28494 0.28624 0.28798 0.29230 0.30179 0.30989 0.32405 0.34059 0.34643 0.35531 0.37686 0.39545 0.40451 0.40715 0.43867 0.44434 0.45071 0.46200 0.47727 0.48972 0.49953 0.50601 0.50715 0.52131 0.52408 0.53074 0.55417 0.55767 0.57222 0.57595 0.58126 0.59473 0.59991 0.61017 0.61559 0.62406 0.64365 0.64468 0.67040 0.67702 0.68365 0.69455 0.69715 0.71486 0.73052 0.73397 0.74001 0.77313 0.78898 0.80502 0.81100 0.83990 0.84904 0.86365 0.86848 0.89139 0.89605 0.90816 0.91742 0.92308 0.93517 0.94377 0.94917 0.96682 0.97471 0.99063 0.99277 0.99964 1.01565 1.01800 1.03341 1.04177 1.05527 1.05766 1.06929 1.07687 1.08654 1.09133 1.10475 1.10785 1.11891 1.12511 1.13745 1.14803 1.15490 1.16280 1.18314 1.18688 1.20569 1.20937 1.22197 1.23024 1.25009 1.25517 1.26121 1.26868 1.28622 1.29343 1.30928 1.32099 1.32723 1.33836 1.34808 1.35592 1.36610 1.38649 1.38754 1.39570 1.41846 1.42478 1.44055 1.44331 1.45806 1.46445 1.47757 1.49766 1.49921 1.50806 1.52283 1.53255 1.55070 1.57056 1.57859 1.59229 1.59633 1.62680 1.63194 1.64047 1.66570 1.67969 1.69416 1.71891 1.73336 1.74775 1.75680 1.78046 1.80623 1.83314 1.83799 1.85596 1.87209 1.88823 1.96722 1.97556 2.03499 2.04124 2.06971 2.10538 2.16756 2.18525 2.21277 2.23257 2.24375 2.27206 2.27595 2.30837 2.32594 2.36552 2.49153 2.57391 2.57800 2.66312 2.67349 2.68324 2.69581 2.72827 2.74454 2.75539 2.78870 2.80110 2.82462 2.85419 2.89038 2.95826 2.97786 2.99756 3.03205 3.09849 3.10134 3.13001 3.15047 3.18129 3.19795 3.21081 3.24469 3.25652 3.27984 3.30394 3.32423 3.34282 3.35906 3.36993 3.38864 3.41856 3.43282 3.44570 3.46541 3.47593 3.49622 3.49936 3.51809 3.53912 3.54548 3.58355 3.59280 3.64309 3.68654 3.76631 3.82985 3.83103 3.86563 3.87168 3.91345 3.98045 4.01116 4.02824 4.05892 4.08569 4.12581 4.15377 4.16097 4.17560 4.20197 4.23107 4.26957 4.28011 4.30533 4.33992 4.34651 4.35645 4.37395 4.64387 4.65334 4.65743 4.65858 4.66181 4.66932 4.67193 4.67501 4.70427 4.71518 4.73665 4.74141 4.75897 4.77500 4.81679 4.85250 4.85869 4.87282 4.88283 4.89497 4.91000 4.92059 4.93240 4.94659 4.97270 5.00184 5.01711 5.02027 5.02268 5.02524 5.03595 5.06408 5.08374 5.09686 5.11188 5.16302 5.16909 5.18145 5.21878 5.24885 5.26259 5.27579 5.29069 5.29445 5.30954 5.32843 5.33930 5.34023 5.35655 5.37347 5.38256 5.39947 5.40495 5.41279 5.43492 5.44440 5.46823 5.48375 5.49675 5.55583 5.58565 5.59049 5.59659 5.60309 5.61364 5.62728 5.65090 5.68774 5.70335 5.72116 5.73813 5.78551 5.79932 5.82176 5.83977 5.88823 5.92011 5.94342 5.98122 6.07333 6.37299 6.43179 6.48088 6.49013 6.50781 6.56038 6.65836 6.66334 6.66445 6.66738 6.68268 6.70958 6.72233 6.73676 6.81153 6.86651 6.87733 6.91726 6.94297 6.94797 6.96654 6.97969 6.99012 7.00752 7.02600 7.03892 7.06757 7.07226 7.11059 7.12008 7.12951 7.15603 7.22403 7.32644 7.36155 7.38429 7.41101 7.42609 7.64962 8.04739 8.06483 14.32313 14.34975 14.37085 14.38735 14.39254 14.39497 14.39577 14.40015 14.40615 14.42829 14.44201 14.44943 14.45307 14.46333 14.47530 14.48874 14.49311 14.54084 14.64312 14.66476 14.68101 14.68345 14.69924 14.75109 14.98407 15.07042 15.07339 15.08081 15.08457 15.09362 15.99685 19.33774 19.34888 19.36398 19.36955 19.37618 19.39890 19.40855 19.41387 19.44729 19.47216 19.48214 19.55646 19.58459 19.62701 19.63679 50.01275 50.02401 50.04235 50.07462 50.08169 50.17347 66.99266 67.05908 67.07427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.234346 -0.489849 -0.503936 -0.549631 -0.940136 0.284406 0.360798 0.369296 0.460033 -0.756053 0.283179 -0.804238 0.510636 0.467536 0.298775 -0.867380 0.481448 -0.824878 0.458879 -0.755026 0.281794 -1.00000 1.2194 0.7215 -2.3498 2.7440 -102.6456 -84.1534 -66.5236 4.2057 15.6049 -4.1057 -18.2048 0.2874 17.9173 4.2057 15.6049 -4.1057 64.3918 -24.1789 -29.2453 30.3381 40.3152 -15.4932 5.6269 -16.0686 -16.2296 -41.4062 -2204.5197 -1220.7600 -449.2327 -85.1848 194.7208 39.3966 -8.6000 32.0365 -41.7685 -538.6224 -345.0710 -250.7759 76.8415 46.2196 6.0940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF28water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1797551 RMSD=7.515e-09 Dipole=-0.5108371,-0.6605755,-0.6841932 Quadrupole=-17.0259552,-0.1403646,17.1663199,-5.4423168,-2.4084847,2.5157278 PG=C01 [X(B1F3H11O6)] 0 -1.9683624044 -0.1440094678 0.4987569241 0 -1.4251830365 -1.1325992846 -0.3546663464 0 -1.4186579661 1.1341478012 0.1028284427 0 -3.372768989 -0.0642994646 0.290175296 0 -1.6290778153 -0.4719812824 1.8596247305 0 -1.9937764618 0.1704527518 2.4792730117 0 1.3720201949 0.0570922416 1.3951436975 0 0.4114991298 1.2356787999 -0.1208570301 0 1.3660821275 -2.06099079 1.0723428138 0 1.7882759052 -1.0833929387 -1.7480098587 0 0.9956973348 -1.1727107789 -2.2921172812 0 2.5585925763 3.4638818375 -1.1454647325 0 2.1252893529 2.6414067268 -0.8289062396 0 1.6787613868 -1.7504883008 -1.0321722143 0 2.3220662917 3.5222993685 -2.0784386638 0 1.3804491853 1.1558700291 -0.1700031799 0 1.5348838586 0.3997446856 -0.7820316619 0 1.1352850364 -0.6078245238 2.0708145338 0 0.1533306716 -0.5719147027 2.0809555679 0 1.5145512778 -2.788184945 0.4221850364 0 0.6549754991 -3.2190786801 0.3357435642