Gaussian 16 GINC-CIBELES2-038 LAMSABHI Optimization acidity/ CONF10 gas 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 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:-1.5888,-.0585,-.2082;-1.4683,-1.4625,-.0192;-.8256,.3077,-1.3338;-2.9336,.2354,-.4151;-1.0459,.6567,.9432;-1.5954,.5085,1.7148;2.0278,.5022,.621;-.1549,2.6153,1.7067;1.5369,-1.6353,1.0248;1.5984,-1.6036,-2.0056;.6855,-1.3238,-2.1259;2.2534,.9602,-1.1594;1.3606,1.2986,-1.2747;1.5851,-2.0276,-1.1222;2.1903,.0579,-1.534;.5061,2.971,2.3076;1.1767,2.2813,2.3046;1.6613,.1775,1.467;.7,.3024,1.3497;1.2521,-2.4685,.6016;.2968,-2.3566,.5255; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141431/Gau-10520.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141431/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF10 gas 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 R22 R23 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 17 17 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 18 19 19 21 1.4218 1.4083 1.392 1.4602 0.9588 2.2832 1.8273 1.8522 0.9775 0.9616 1.8701 0.9769 0.9624 0.9799 1.8257 0.9617 0.979 1.8102 0.962 2.3157 2.2483 0.9765 0.9648 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 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 2 2 2 3 3 4 1 1 1 6 6 8 12 5 18 11 11 14 7 7 13 10 8 16 16 7 7 7 9 9 5 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 8 9 10 10 10 12 12 12 15 16 17 17 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 18 16 20 14 15 15 13 15 15 12 17 18 19 9 17 19 17 19 17 14 21 21 108.4879 108.0706 110.3223 110.4776 107.541 111.8981 110.2293 145.9902 115.8314 95.0013 109.7945 73.6856 163.6931 142.6166 161.5404 103.0372 94.3123 99.5177 95.1117 97.5871 102.6283 163.4301 102.2387 142.979 118.9867 98.1808 95.1451 102.8641 162.2273 91.7256 97.2614 98.6915 102.943 94.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 10 5 10 5 14 19 14 19 20 18 20 18 1 10 1 10 -1 -1 -2 -2 165.5438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4323 183.7029 173.698 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 1 6 8 18 18 12 12 12 5 20 20 20 18 18 11 11 15 15 11 14 7 13 8 8 16 16 16 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 18 18 18 18 18 18 19 19 19 12 12 18 18 18 16 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 18 18 19 6 8 19 6 8 19 6 8 19 16 16 16 7 9 7 9 7 9 17 17 17 13 15 9 17 19 17 7 17 19 14 21 9 21 9 21 12 12 10 10 18 19 7 9 5 -67.8945 156.6876 57.5116 173.9603 38.5425 -60.6335 52.4612 -82.9566 177.8673 -142.9268 78.4609 -30.7223 60.5143 -38.2504 -172.4319 88.8034 -83.9493 177.286 152.1914 -82.1805 7.3151 40.3952 -63.0994 65.308 -102.9015 -28.3635 30.2537 -68.0408 70.1448 35.2186 57.8715 -38.8444 -94.2478 8.8528 0.5215 103.622 35.6478 -68.3583 59.6615 -37.3435 -3.1862 -10.8748 85.6296 -52.8715 -3.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 658.5806367820 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= 2.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 82 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00074 0.00116 0.00213 0.00392 0.00463 0.00744 0.00817 0.01130 0.01286 0.01363 0.01553 0.01746 0.02085 0.02263 0.02869 0.03093 0.03526 0.03865 0.04149 0.04786 0.05179 0.05750 0.06258 0.06578 0.07186 0.08112 0.08922 0.09165 0.09692 0.10276 0.11074 0.11585 0.11865 0.13084 0.13576 0.16370 0.19658 0.22744 0.26406 0.26587 0.31217 0.35508 0.43079 0.46340 0.48991 0.49545 0.50488 0.51639 0.52968 0.53447 0.54648 0.55531 0.55955 0.59733 0.69399 1.11560 -8.11585464e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.69774 2.67551 2.65507 2.78706 1.81595 3.45639 3.61664 3.53006 1.85283 1.85513 3.55210 1.85091 1.83351 1.85154 3.48153 1.83874 1.85430 3.54938 1.81786 6.56377 5.80065 1.84214 1.83367 1.89416 1.90018 1.92779 1.93878 1.87967 1.92319 1.89711 2.03349 2.05370 2.01269 1.94820 1.49563 2.87281 2.88092 2.80122 1.79402 1.76446 1.78701 1.67917 1.67683 1.82767 2.89894 1.81132 1.59961 1.47680 1.74961 1.08494 1.80630 2.39651 1.63884 1.23617 1.68815 1.79318 1.68841 2.86003 3.02186 3.26688 3.08203 -1.52960 2.44408 0.70573 2.68782 0.37832 -1.36003 0.57055 -1.73895 2.80589 -2.56944 1.45847 -0.49478 1.55164 -0.20816 -2.49510 2.02829 -0.48582 -2.24561 2.39167 -1.68075 0.33618 0.96675 -0.87596 1.21957 -1.19814 -0.46590 -0.57804 -1.23222 -0.18955 0.59124 0.85587 -0.86327 -1.59393 0.20268 0.18115 1.97776 0.97509 -0.87331 0.46766 -1.24402 0.90747 0.66385 1.16567 -0.12569 -0.97882 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00007 -0.00004 -0.00001 0.00016 0.00034 0.00058 -0.00004 -0.00002 0.00009 -0.00001 -0.00001 -0.00000 0.00038 -0.00000 -0.00002 -0.00005 -0.00001 -0.00166 -0.00150 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00005 0.00012 -0.00012 -0.00030 -0.00001 0.00021 0.00008 0.00017 -0.00067 0.00001 -0.00005 -0.00010 0.00004 -0.00022 0.00005 0.00002 -0.00029 -0.00002 0.00074 0.00069 -0.00010 -0.00001 -0.00000 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00027 -0.00007 0.00003 -0.00009 -0.00007 0.00001 0.00002 0.00017 0.00006 0.00006 0.00021 0.00006 0.00006 0.00021 -0.00017 -0.00022 -0.00049 -0.00000 0.00009 0.00011 0.00020 0.00014 0.00023 -0.00000 0.00010 0.00015 -0.00006 -0.00005 -0.00018 -0.00028 -0.00020 0.00102 -0.00032 -0.00046 -0.00032 0.00053 0.00025 0.00007 0.00007 -0.00003 -0.00003 -0.00051 -0.00044 0.00039 0.00060 0.00014 0.00008 -0.00007 0.00015 0.00014 -0.00002 -0.00011 0.00003 0.00006 0.00000 -0.00015 -0.00031 -0.00027 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00021 0.00001 -0.00002 0.00012 -0.00000 0.00018 0.00023 -0.00002 -0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00007 -0.00004 -0.00011 0.00011 -0.00000 -0.00013 0.00010 0.00008 0.00011 0.00005 0.00025 -0.00002 -0.00031 0.00006 -0.00003 0.00004 0.00002 -0.00008 0.00001 -0.00012 -0.00008 -0.00006 -0.00011 -0.00004 -0.00009 0.00000 -0.00005 -0.00012 -0.00005 0.00009 -0.00004 -0.00011 0.00009 -0.00007 -0.00004 0.00016 -0.00000 -0.00007 0.00013 -0.00004 -0.00007 0.00013 -0.00004 -0.00023 -0.00004 -0.00017 0.00020 0.00027 0.00017 0.00024 0.00006 0.00013 0.00017 0.00011 0.00001 -0.00022 -0.00024 0.00008 0.00012 0.00010 0.00010 -0.00007 -0.00027 -0.00012 0.00015 0.00010 0.00039 0.00034 0.00007 0.00001 -0.00021 -0.00011 0.00011 0.00013 -0.00006 -0.00007 -0.00009 0.00007 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 -0.00000 0.00001 0.00004 0.00031 -0.00002 -0.00001 0.00011 -0.00002 -0.00001 -0.00001 0.00059 0.00000 -0.00005 0.00007 -0.00001 -0.00148 -0.00126 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00014 0.00030 0.00016 0.00028 -0.00062 0.00026 -0.00008 -0.00040 0.00010 -0.00025 0.00009 0.00003 -0.00037 -0.00002 0.00062 0.00060 -0.00016 -0.00012 -0.00004 -0.00006 0.00005 0.00002 -0.00014 -0.00007 0.00036 -0.00011 -0.00008 -0.00000 -0.00014 -0.00002 0.00018 0.00016 -0.00001 0.00019 0.00017 -0.00001 0.00019 0.00017 -0.00040 -0.00026 -0.00066 0.00019 0.00036 0.00027 0.00044 0.00020 0.00036 0.00017 0.00021 0.00016 -0.00028 -0.00029 -0.00010 -0.00016 -0.00010 0.00112 -0.00039 -0.00073 -0.00044 0.00068 0.00035 0.00046 0.00041 0.00003 -0.00002 -0.00072 -0.00055 0.00050 0.00074 0.00008 0.00001 -0.00016 0.00022 0.00011 2.69771 2.67546 2.65503 2.78708 1.81594 3.45640 3.61668 3.53037 1.85280 1.85512 3.55220 1.85089 1.83350 1.85154 3.48212 1.83875 1.85425 3.54946 1.81784 6.56230 5.79939 1.84211 1.83366 1.89416 1.90019 1.92777 1.93877 1.87968 1.92319 1.89712 2.03347 2.05340 2.01256 1.94850 1.49579 2.87309 2.88030 2.80148 1.79395 1.76406 1.78711 1.67892 1.67691 1.82770 2.89857 1.81130 1.60023 1.47741 1.74945 1.08483 1.80626 2.39645 1.63889 1.23619 1.68801 1.79311 1.68877 2.85992 3.02177 3.26688 3.08189 -1.52963 2.44426 0.70589 2.68781 0.37851 -1.35986 0.57054 -1.73876 2.80606 -2.56984 1.45821 -0.49544 1.55183 -0.20780 -2.49483 2.02872 -0.48562 -2.24525 2.39184 -1.68054 0.33634 0.96647 -0.87625 1.21948 -1.19830 -0.46600 -0.57692 -1.23261 -0.19029 0.59080 0.85655 -0.86292 -1.59346 0.20308 0.18119 1.97773 0.97437 -0.87386 0.46816 -1.24329 0.90754 0.66386 1.16551 -0.12548 -0.97871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001505 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.058208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 17 17 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 18 19 19 21 1.4276 1.4158 1.405 1.4748 0.961 1.829 1.9138 1.868 0.9805 0.9817 1.8797 0.9795 0.9703 0.9798 1.8423 0.973 0.9813 1.8783 0.962 3.4734 3.0696 0.9748 0.9703 -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 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 2 2 2 3 3 4 1 1 1 6 6 8 12 5 18 11 11 14 7 7 13 10 8 16 16 7 7 7 9 9 5 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 8 9 10 10 10 12 12 12 15 16 17 17 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 18 16 20 14 15 15 13 15 15 12 17 18 19 9 17 19 17 19 17 14 21 21 108.5275 108.872 110.4543 111.0842 107.6973 110.1905 108.6963 116.5104 117.6684 115.3188 111.6235 85.6931 164.5997 165.0644 160.4981 102.7899 101.0963 102.3884 96.2096 96.075 104.7176 166.0973 103.7808 91.6507 84.6146 100.2455 62.1627 103.4934 137.31 93.8986 70.8273 96.7238 102.7418 96.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 10 5 10 14 19 14 20 18 20 1 10 1 -1 -1 -2 163.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1396 187.1787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 1 6 8 18 18 12 12 12 5 20 20 20 18 18 11 11 15 15 11 14 7 13 8 8 16 16 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 17 17 5 5 5 5 5 5 5 5 5 8 8 8 18 18 18 18 18 18 19 19 19 12 12 18 18 18 16 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 18 18 6 8 19 6 8 19 6 8 19 16 16 16 7 9 7 9 7 9 17 17 17 13 15 9 17 19 17 7 17 19 14 21 9 21 9 21 12 12 10 10 18 19 7 9 -87.6398 140.0355 40.4354 154.0007 21.6761 -77.9241 32.6904 -99.6343 160.7656 -147.2182 83.5639 -28.3485 88.9022 -11.9267 -142.9588 116.2123 -27.8352 -128.6641 137.0324 -96.2997 19.2617 55.3907 -50.1889 69.8764 -68.6486 -26.6941 -33.1191 -70.601 -10.8606 33.8755 49.0376 -49.4616 -91.3252 11.6126 10.3792 113.317 55.8684 -50.037 26.795 -71.2773 51.994 38.0358 66.7881 -7.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0214262241 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:-1.5888,-.0585,-.2083;-1.4683,-1.4625,-.0192;-.8256,.3077,-1.3338;-2.9336,.2355,-.4151;-1.0459,.6567,.9432;-1.5954,.5085,1.7148;2.0278,.5022,.621;-.1549,2.6153,1.7067;1.5369,-1.6353,1.0248;1.5984,-1.6036,-2.0056;.6855,-1.3238,-2.1259;2.2534,.9602,-1.1594;1.3606,1.2986,-1.2746;1.5851,-2.0276,-1.1222;2.1903,.0579,-1.534;.5061,2.971,2.3076;1.1767,2.2813,2.3046;1.6613,.1775,1.467;.7,.3024,1.3497;1.2521,-2.4685,.6016;.2968,-2.3566,.5255; 0.000000 1.421801 0.000000 1.408330 2.296700 0.000000 1.392003 2.277500 2.300592 0.000000 1.460201 2.365540 2.314121 2.363473 0.000000 2.004911 2.628288 3.150689 2.530169 0.958792 0.000000 3.752600 4.061125 3.464275 5.075463 3.094405 3.784760 0.000000 3.587801 4.618705 3.875481 4.229276 2.283180 2.552229 3.226193 0.000000 3.711727 3.186069 3.862643 5.055558 3.454105 3.857939 2.230049 4.625510 0.000000 3.971946 3.656530 3.159241 5.143085 4.560364 5.338819 3.393767 5.886818 3.031116 0.000000 3.232794 3.015984 2.360710 4.296070 4.042242 4.828153 3.561105 5.559835 3.278517 0.962407 0.000000 4.087171 4.584803 3.152225 5.290005 3.924100 4.824803 1.852171 4.093173 3.467114 2.778148 2.934095 0.000000 3.417295 4.147557 2.401032 4.506586 3.335005 4.277763 2.161649 3.594314 3.731767 3.002249 2.838511 0.961662 0.000000 3.845291 3.295279 3.363058 5.102936 4.288759 4.959440 3.103990 5.708506 2.183053 0.979917 1.520510 3.061871 3.337216 0.000000 4.006602 4.241625 3.032891 5.247657 4.119251 5.008954 2.206315 4.747914 3.137075 1.825728 2.126911 0.979010 1.514898 2.210242 0.000000 4.460524 5.382264 4.703889 5.169917 3.102640 3.291198 3.354922 0.961553 4.891518 6.381563 6.175269 4.372299 4.044753 6.157469 5.106972 0.000000 4.408735 5.139274 4.598043 5.336348 3.071230 3.342961 2.593076 1.497403 4.136144 5.817886 5.732985 3.860560 3.716234 5.520539 4.550351 0.962004 0.000000 3.664105 3.833146 3.747879 4.965805 2.798755 3.282909 0.977522 3.049481 1.870109 3.903214 4.014367 2.803835 2.977249 3.401810 3.049640 3.137712 2.315706 0.000000 2.792174 3.112948 3.086903 4.040078 1.827259 2.333399 1.527779 2.491569 2.135606 3.962090 3.837293 3.023523 2.883774 3.510386 3.255272 2.841970 2.248338 0.976486 0.000000 3.812401 2.966080 3.971153 5.085738 3.894076 4.267269 3.070379 5.389407 0.976901 2.768648 3.011765 3.982454 4.209846 1.810226 3.438581 5.749366 5.046399 2.813800 2.922699 0.000000 3.061925 2.052264 3.437417 4.247271 3.325240 3.633682 3.343395 5.130218 1.518975 2.944106 2.871942 4.203401 4.211011 2.117305 3.695519 5.621681 5.044726 3.028164 2.812846 0.964757 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:.6228,1.5317,-.1253;-.3439,1.8714,.8604;-.0519,1.0698,-1.2719;1.3585,2.6759,-.421;1.4738,.4454,.3521;2.0225,.7484,1.0776;-.2456,-2.1131,.0818;2.8539,-1.2759,-.2357;-1.341,-1.0362,1.6984;-2.9068,-.1789,-.7513;-2.3395,.5629,-.9839;-.9392,-1.9342,-1.6262;-.3367,-1.2327,-1.8903;-2.7501,-.2841,.2103;-1.7498,-1.4408,-1.3855;3.1081,-2.1698,.0111;2.2969,-2.5131,.3978;.1289,-1.931,.9662;.6094,-1.0918,.8303;-2.0229,-.3571,1.8664;-1.5334,.4688,1.771; 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0.000000 1.427584 0.000000 1.415819 2.308040 0.000000 1.405003 2.304252 2.325894 0.000000 1.474849 2.384268 2.334363 2.362118 0.000000 2.001808 2.779183 3.123056 2.385379 0.960958 0.000000 4.034517 4.193294 4.039069 5.346831 3.184430 3.847614 0.000000 2.815803 3.950791 2.793298 3.584325 1.829042 2.402531 3.036705 0.000000 3.693626 3.054727 3.908186 5.025982 3.518172 4.134429 2.269399 4.343429 0.000000 3.792219 3.807256 2.858226 5.049970 4.143693 5.086289 3.314130 4.126345 3.043117 0.000000 2.988181 3.203428 1.918565 4.165540 3.517330 4.453783 3.491283 3.587795 3.256221 0.970251 0.000000 4.632722 5.092261 4.057613 5.896639 4.023355 4.850256 1.868029 3.120092 3.569892 2.804783 3.098398 0.000000 4.252391 4.967385 3.681875 5.392624 3.552770 4.347760 2.197615 2.319067 4.002873 3.148880 3.151122 0.973021 0.000000 3.700650 3.383796 3.094856 5.022967 4.038221 4.921874 3.078370 4.372397 2.217649 0.979794 1.523904 3.116398 3.564401 0.000000 4.278282 4.623170 3.530338 5.577696 3.983614 4.894798 2.200084 3.346936 3.242952 1.842348 2.241358 0.981254 1.547502 2.264680 0.000000 3.764652 4.875985 3.542369 4.513913 2.789070 3.306964 3.206339 0.981693 4.894735 4.444881 4.032641 2.887015 1.960371 4.806176 3.321634 0.000000 4.264328 5.271596 4.281159 5.008035 3.037497 3.370418 3.137719 1.529383 5.019528 5.061591 4.739381 3.148773 2.347263 5.299350 3.772204 0.961968 0.000000 3.781225 3.749947 4.112887 5.046729 2.882892 3.391152 0.980474 3.250574 1.879688 3.778314 3.848179 2.825322 3.038962 3.341664 3.033855 3.630756 3.473400 0.000000 2.908501 3.066653 3.397327 4.116605 1.913845 2.437559 1.535458 2.546062 2.175469 3.736869 3.557336 3.059051 2.994644 3.388353 3.181381 3.129438 3.069572 0.974818 0.000000 3.723867 2.849606 3.825251 5.005996 3.926995 4.574090 3.113340 4.866133 0.979461 2.827637 3.047530 4.109666 4.549989 1.878253 3.569386 5.475959 5.729547 2.821966 2.959266 0.000000 2.963091 1.920568 3.256722 4.154226 3.388485 3.974807 3.454057 4.590800 1.523198 3.034420 2.944005 4.471801 4.723715 2.212940 3.921366 5.330935 5.637548 3.051338 2.876163 0.970336 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:-1.7194,.1215,-.0928;-1.7841,-1.2272,.3706;-1.0542,.1363,-1.3426;-3.0258,.6251,-.2096;-.9359,.9506,.842;-1.525,1.2891,1.5215;2.1154,.0968,1.1606;.1867,2.1857,.0937;1.0689,-1.916,1.2176;1.3779,-1.3093,-1.7484;.5322,-.8373,-1.8075;2.8658,.6808,-.4473;2.2908,1.4582,-.5555;1.2344,-1.9177,-.9939;2.4573,-.0116,-1.01;.9307,2.7953,-.1024;1.2283,3.0807,.7667;1.5006,-.2041,1.8626;.6462,.1838,1.5982;.6841,-2.622,.6581;-.247,-2.3576,.5901; 0.9510601 0.7013256 0.5639145 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= 2.36D-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 1.60615329e-02 3.68238273e-01 3.10084010e-01 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 0.000533011 0.002729416 0.002317309 0.003840232 -0.010072354 0.001685709 0.007704694 0.001375892 -0.006618541 -0.008824882 0.002711022 -0.000612750 0.005085880 0.003415141 0.003488212 -0.002321059 -0.000572589 0.001014545 0.001651032 0.001167987 -0.001161750 -0.004454321 -0.003018643 -0.003788113 0.000930245 0.001977434 0.002597860 0.003138937 0.000671342 -0.001928997 -0.004796134 0.001601898 -0.000528459 0.003178079 0.000885912 0.001983560 -0.004628134 0.001550635 -0.001129607 0.000154599 -0.002392353 0.001783624 0.000189372 -0.001922239 -0.001944141 0.000211667 0.004881909 0.002668629 0.003814693 -0.004216691 0.000170432 0.002164370 -0.000175126 0.002312687 -0.004315647 0.000782891 -0.000868019 0.002822680 -0.001951650 -0.001308617 -0.006079315 0.000570165 -0.000133574 0.010072354 0.003285261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.055023920617 -783.055024502474 -0.000000581858 -783.055024502171 0.000000000304 -783.055024509858 -0.000000007687 -783.055024510022 -0.000000000164 -783.055024510032 -0.000000000010 -783.055024510 6 7.806830100060e+02 -3.207273166249e+03 9.762207426503e+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) PT28862.500S Wed Jun 28 09:35:26 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 1.011560 -0.480743 -0.462676 -0.406333 -0.877251 0.251772 0.394445 0.305347 0.378514 -0.672180 0.276367 -0.655816 0.274418 0.392356 0.375542 -0.577993 0.283877 -0.783660 0.369112 -0.680115 0.283457 -1.00000 -24.51044 -24.50693 -24.50331 -19.01417 -19.00487 -18.98599 -18.98582 -18.98562 -18.98340 -6.72331 -1.06174 -1.02047 -1.01607 -0.90624 -0.88825 -0.88600 -0.87354 -0.87338 -0.86088 -0.44532 -0.42430 -0.40342 -0.39660 -0.39482 -0.39349 -0.38441 -0.36444 -0.36156 -0.31713 -0.29145 -0.28426 -0.28235 -0.27458 -0.26865 -0.26725 -0.25962 -0.25284 -0.24419 -0.23220 -0.22738 -0.20887 -0.19850 -0.19011 -0.18439 -0.18127 -0.17469 0.09773 0.13220 0.13986 0.14643 0.17254 0.19570 0.20932 0.21720 0.22439 0.23938 0.25270 0.25558 0.26256 0.26553 0.27146 0.28387 0.28782 0.30416 0.30892 0.31495 0.32430 0.32573 0.33647 0.34181 0.34994 0.35409 0.35847 0.37050 0.37520 0.37787 0.38577 0.38983 0.39476 0.39963 0.40446 0.41122 0.41655 0.42282 0.43637 0.43822 0.44322 0.46142 0.47378 0.48399 0.49903 0.51824 0.52577 0.55143 0.56667 0.58170 0.58923 0.60616 0.62126 0.63764 0.64286 0.65263 0.65519 0.66377 0.67762 0.68568 0.70671 0.71083 0.72423 0.74284 0.74628 0.76092 0.78050 0.78812 0.81451 0.89495 1.06598 1.07560 1.08833 1.09152 1.10167 1.11673 1.12362 1.14254 1.14552 1.16638 1.17219 1.17747 1.18938 1.19986 1.21246 1.22365 1.24211 1.25129 1.26001 1.29950 1.36766 1.37446 1.39027 1.39864 1.40987 1.41835 1.44284 1.46212 1.47693 1.48661 1.49614 1.50682 1.51235 1.51813 1.52711 1.53768 1.54408 1.56079 1.56986 1.57661 1.58558 1.58942 1.60035 1.61252 1.62391 1.64097 1.65845 1.67387 1.69602 1.70802 1.73396 1.78073 1.79599 1.80694 1.84433 1.85681 1.89856 1.90577 1.92901 1.96383 2.10170 2.14553 2.16613 2.19740 2.21548 2.27941 2.31585 2.33891 2.34776 2.36802 2.40274 2.42148 2.47645 2.48150 2.50035 2.53384 2.55980 2.64177 2.74244 2.76424 2.80052 2.80708 2.81495 2.85609 2.86304 2.88840 2.91367 2.93587 3.17420 3.21324 3.22201 3.24290 3.24870 3.25977 3.26648 3.27621 3.28378 3.29340 3.31440 3.33841 3.34552 3.44136 3.46436 3.47872 3.50214 3.51102 3.62785 3.80021 3.83191 3.84756 3.87203 3.91780 3.92705 3.93846 3.94500 3.96153 3.97362 3.97526 3.99946 4.02238 4.02884 4.04151 4.05721 4.06092 4.07352 4.09454 4.10867 4.22363 4.36349 4.37695 4.48706 4.78145 4.79235 5.14704 5.14791 5.16836 5.18216 5.20372 5.21625 5.43695 5.46716 5.49207 5.54668 5.57560 5.61277 5.67759 5.78247 5.79131 5.80684 5.82874 5.88807 6.44514 6.45898 6.47427 6.51171 6.55146 6.58000 6.60163 6.75002 6.76986 14.67329 50.01122 50.03761 50.04536 50.06285 50.06371 50.08813 66.96232 66.97739 66.98672 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 1.030250 -0.457893 -0.485861 -0.403305 -0.907025 0.281410 0.370826 0.405997 0.359613 -0.682558 0.292479 -0.748599 0.359681 0.361990 0.390055 -0.643424 0.230535 -0.723954 0.356462 -0.680456 0.293776 -1.00000 -5.52544366e-01 1.08977225e+00 9.54110098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4044 2.7699 2.4251 3.9403 -94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336 -11.9456 3.0570 8.8887 2.0409 -2.0416 7.2336 -17.5570 23.9768 -1.5240 -14.0168 -5.1714 12.9595 -26.4945 16.8190 14.2553 -2.2410 -1501.7186 -1036.0248 -517.6864 -15.1028 13.6144 40.8386 79.5576 -18.9593 -6.9371 -354.4974 -302.7124 -227.2668 15.7735 19.0301 15.5812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0550245 6.23E-9 1.519E-5 -9.3711047,0.9269022,8.4442025,0.3384062,-0.8298465,4.0734087 C01[X(B1F3H11O6)] -0.6253123 0.8082588 1.1657346 0.000029059 -0.000006402 -0.000056982 0.000002667 0.000009936 0.000003723 -0.000023062 -0.000016985 0.000033503 -0.000014190 0.000005514 0.000004589 0.000030062 0.000009460 0.000041205 -0.000011324 0.000005229 -0.000006038 -0.000019718 0.000010445 -0.000012304 -0.000000506 -0.000011707 -0.000018321 -0.000010813 0.000014054 -0.000026839 -0.000008838 -0.000014433 -0.000006030 0.000005203 0.000014877 0.000012151 -0.000011647 -0.000013447 0.000004726 -0.000001208 -0.000001693 0.000007161 -0.000001781 -0.000004063 -0.000001852 0.000017326 0.000016392 -0.000005430 0.000001863 0.000011795 0.000016956 0.000000530 -0.000005058 -0.000005487 -0.000003286 -0.000002808 0.000005995 0.000016735 -0.000006763 -0.000004512 -0.000002028 -0.000016859 0.000009621 0.000004956 0.000002514 0.000004164 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; Gaussian 16 GINC-CIBELES2-038 LAMSABHI Optimization acidity/ CONF10 gas 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; Optimization acidity/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/gas/CONF10/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 R23 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 14 16 17 17 18 20 2 3 4 5 6 8 19 12 18 16 18 20 11 14 15 13 15 20 17 18 19 19 21 1.4276 1.4158 1.405 1.4748 0.961 1.829 1.9138 1.868 0.9805 0.9817 1.8797 0.9795 0.9703 0.9798 1.8423 0.973 0.9813 1.8783 0.962 3.4734 3.0696 0.9748 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 6 8 12 5 18 11 11 14 7 7 13 10 8 16 16 7 7 7 9 9 5 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 8 9 10 10 10 12 12 12 15 16 17 17 18 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 8 19 8 19 19 18 16 20 14 15 15 13 15 15 12 17 18 19 9 17 19 17 19 17 14 21 21 108.5275 108.872 110.4543 111.0842 107.6973 110.1905 108.6963 116.5104 117.6684 115.3188 111.6235 85.6931 164.5997 165.0644 160.4981 102.7899 101.0963 102.3884 96.2096 96.075 104.7176 166.0973 103.7808 91.6507 84.6146 100.2455 62.1627 103.4934 137.31 93.8986 70.8273 96.7238 102.7418 96.7386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 10 5 10 5 14 19 14 19 20 18 20 18 1 10 1 10 -1 -1 -2 -2 163.8679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1396 187.1787 176.5873 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 4 4 4 1 6 19 1 1 6 6 8 8 1 6 8 18 18 12 12 12 5 20 20 20 18 18 11 11 15 15 11 14 7 13 8 8 16 16 16 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 18 18 18 18 18 18 19 19 19 12 12 18 18 18 16 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 18 18 19 6 8 19 6 8 19 6 8 19 16 16 16 7 9 7 9 7 9 17 17 17 13 15 9 17 19 17 7 17 19 14 21 9 21 9 21 12 12 10 10 18 19 7 9 5 -87.6398 140.0355 40.4354 154.0007 21.6761 -77.9241 32.6904 -99.6343 160.7656 -147.2182 83.5639 -28.3485 88.9022 -11.9267 -142.9588 116.2123 -27.8352 -128.6641 137.0324 -96.2997 19.2617 55.3907 -50.1889 69.8764 -68.6486 -26.6941 -33.1191 -70.601 -10.8606 33.8755 49.0376 -49.4616 -91.3252 11.6126 10.3792 113.317 55.8684 -50.037 26.795 -71.2773 51.994 38.0358 66.7881 -7.2017 -56.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00038 0.00042 0.00048 0.00071 0.00185 0.00289 0.00330 0.00395 0.00543 0.00652 0.00727 0.00778 0.00838 0.01001 0.01083 0.01201 0.01386 0.01461 0.01578 0.01741 0.02061 0.02453 0.02627 0.02788 0.03114 0.03535 0.04161 0.04613 0.05609 0.06109 0.07060 0.08116 0.08269 0.09281 0.10273 0.11232 0.16634 0.17968 0.19188 0.21602 0.26346 0.28240 0.35227 0.38158 0.41621 0.43187 0.44200 0.45763 0.47284 0.47905 0.48237 0.49296 0.50229 0.50439 0.54122 0.82069 Angle between quadratic step and forces= 75.83 degrees. 1 2 3 0.00085898 0.00000174 0.00000000 0.00000410 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.69774 2.67551 2.65507 2.78706 1.81595 3.45639 3.61664 3.53006 1.85283 1.85513 3.55210 1.85091 1.83351 1.85154 3.48153 1.83874 1.85430 3.54938 1.81786 6.56377 5.80065 1.84214 1.83367 1.89416 1.90018 1.92779 1.93878 1.87967 1.92319 1.89711 2.03349 2.05370 2.01269 1.94820 1.49563 2.87281 2.88092 2.80122 1.79402 1.76446 1.78701 1.67917 1.67683 1.82767 2.89894 1.81132 1.59961 1.47680 1.74961 1.08494 1.80630 2.39651 1.63884 1.23617 1.68815 1.79318 1.68841 2.86003 3.02186 3.26688 3.08203 -1.52960 2.44408 0.70573 2.68782 0.37832 -1.36003 0.57055 -1.73895 2.80589 -2.56944 1.45847 -0.49478 1.55164 -0.20816 -2.49510 2.02829 -0.48582 -2.24561 2.39167 -1.68075 0.33618 0.96675 -0.87596 1.21957 -1.19814 -0.46590 -0.57804 -1.23222 -0.18955 0.59124 0.85587 -0.86327 -1.59393 0.20268 0.18115 1.97776 0.97509 -0.87331 0.46766 -1.24402 0.90747 0.66385 1.16567 -0.12569 -0.97882 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 0.00011 0.00016 -0.00000 -0.00006 -0.00016 -0.00110 0.00003 0.00003 -0.00076 0.00003 0.00000 -0.00000 0.00101 0.00001 -0.00007 0.00031 -0.00001 0.00036 0.00056 -0.00004 -0.00003 0.00001 0.00008 -0.00002 -0.00004 0.00014 -0.00018 -0.00022 -0.00067 -0.00087 -0.00077 0.00198 0.00078 0.00129 -0.00082 0.00111 -0.00006 -0.00075 0.00045 0.00008 0.00024 0.00010 -0.00109 -0.00012 0.00048 0.00087 -0.00000 -0.00089 0.00002 -0.00030 0.00059 -0.00070 -0.00092 -0.00019 0.00037 -0.00028 -0.00108 0.00028 -0.00081 -0.00222 -0.00029 -0.00036 -0.00232 -0.00039 -0.00046 -0.00225 -0.00032 -0.00039 -0.00430 -0.00250 -0.00500 0.00076 0.00074 0.00188 0.00186 0.00145 0.00143 0.00011 0.00091 0.00061 0.00175 0.00160 -0.00226 -0.00220 -0.00288 0.00518 -0.00140 -0.00265 -0.00127 0.00217 0.00204 0.00128 0.00105 0.00050 0.00026 -0.00145 -0.00129 0.00059 0.00042 -0.00036 -0.00053 -0.00066 0.00023 -0.00032 -0.00014 -0.00014 0.00011 0.00016 -0.00000 -0.00006 -0.00016 -0.00110 0.00003 0.00003 -0.00076 0.00003 0.00000 -0.00000 0.00100 0.00001 -0.00007 0.00031 -0.00001 0.00036 0.00056 -0.00004 -0.00003 0.00001 0.00008 -0.00002 -0.00004 0.00014 -0.00018 -0.00022 -0.00067 -0.00087 -0.00077 0.00198 0.00078 0.00128 -0.00082 0.00111 -0.00006 -0.00075 0.00045 0.00008 0.00024 0.00010 -0.00110 -0.00012 0.00048 0.00087 -0.00000 -0.00089 0.00002 -0.00030 0.00059 -0.00070 -0.00092 -0.00019 0.00037 -0.00028 -0.00108 0.00028 -0.00081 -0.00222 -0.00030 -0.00036 -0.00232 -0.00039 -0.00046 -0.00225 -0.00032 -0.00039 -0.00430 -0.00250 -0.00500 0.00076 0.00074 0.00188 0.00186 0.00145 0.00143 0.00011 0.00091 0.00061 0.00175 0.00160 -0.00226 -0.00220 -0.00288 0.00518 -0.00141 -0.00265 -0.00127 0.00217 0.00204 0.00128 0.00105 0.00050 0.00026 -0.00144 -0.00129 0.00059 0.00042 -0.00036 -0.00054 -0.00066 0.00023 -0.00032 2.69760 2.67537 2.65519 2.78722 1.81595 3.45633 3.61648 3.52896 1.85286 1.85516 3.55134 1.85095 1.83351 1.85154 3.48254 1.83876 1.85424 3.54970 1.81785 6.56413 5.80121 1.84210 1.83364 1.89418 1.90026 1.92777 1.93874 1.87982 1.92301 1.89689 2.03282 2.05283 2.01193 1.95018 1.49641 2.87409 2.88010 2.80233 1.79396 1.76371 1.78747 1.67926 1.67707 1.82777 2.89785 1.81120 1.60009 1.47768 1.74961 1.08405 1.80632 2.39621 1.63943 1.23547 1.68723 1.79299 1.68878 2.85975 3.02078 3.26717 3.08122 -1.53183 2.44379 0.70537 2.68550 0.37793 -1.36049 0.56830 -1.73927 2.80550 -2.57374 1.45596 -0.49977 1.55240 -0.20742 -2.49322 2.03015 -0.48437 -2.24419 2.39177 -1.67984 0.33679 0.96850 -0.87436 1.21731 -1.20034 -0.46878 -0.57286 -1.23362 -0.19220 0.58997 0.85804 -0.86122 -1.59264 0.20372 0.18165 1.97802 0.97364 -0.87460 0.46825 -1.24361 0.90711 0.66331 1.16502 -0.12547 -0.97914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004392 0.000859 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.549243e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3364358500 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) -0.0220467671 0.000000 1.427584 0.000000 1.415819 2.308040 0.000000 1.405003 2.304252 2.325894 0.000000 1.474849 2.384268 2.334363 2.362118 0.000000 2.001808 2.779183 3.123056 2.385379 0.960958 0.000000 4.034517 4.193294 4.039069 5.346831 3.184430 3.847614 0.000000 2.815803 3.950791 2.793298 3.584325 1.829042 2.402531 3.036705 0.000000 3.693626 3.054727 3.908186 5.025982 3.518172 4.134429 2.269399 4.343429 0.000000 3.792219 3.807256 2.858226 5.049970 4.143693 5.086289 3.314130 4.126345 3.043117 0.000000 2.988181 3.203428 1.918565 4.165540 3.517330 4.453783 3.491283 3.587795 3.256221 0.970251 0.000000 4.632722 5.092261 4.057613 5.896639 4.023355 4.850256 1.868029 3.120092 3.569892 2.804783 3.098398 0.000000 4.252391 4.967385 3.681875 5.392624 3.552770 4.347760 2.197615 2.319067 4.002873 3.148880 3.151122 0.973021 0.000000 3.700650 3.383796 3.094856 5.022967 4.038221 4.921874 3.078370 4.372397 2.217649 0.979794 1.523904 3.116398 3.564401 0.000000 4.278282 4.623170 3.530338 5.577696 3.983614 4.894798 2.200084 3.346936 3.242952 1.842348 2.241358 0.981254 1.547502 2.264680 0.000000 3.764652 4.875985 3.542369 4.513913 2.789070 3.306964 3.206339 0.981693 4.894735 4.444881 4.032641 2.887015 1.960371 4.806176 3.321634 0.000000 4.264328 5.271596 4.281159 5.008035 3.037497 3.370418 3.137719 1.529383 5.019528 5.061591 4.739381 3.148773 2.347263 5.299350 3.772204 0.961968 0.000000 3.781225 3.749947 4.112887 5.046729 2.882892 3.391152 0.980474 3.250574 1.879688 3.778314 3.848179 2.825322 3.038962 3.341664 3.033855 3.630756 3.473400 0.000000 2.908501 3.066653 3.397327 4.116605 1.913845 2.437559 1.535458 2.546062 2.175469 3.736869 3.557336 3.059051 2.994644 3.388353 3.181381 3.129438 3.069572 0.974818 0.000000 3.723867 2.849606 3.825251 5.005996 3.926995 4.574090 3.113340 4.866133 0.979461 2.827637 3.047530 4.109666 4.549989 1.878253 3.569386 5.475959 5.729547 2.821966 2.959266 0.000000 2.963091 1.920568 3.256722 4.154226 3.388485 3.974807 3.454057 4.590800 1.523198 3.034420 2.944005 4.471801 4.723715 2.212940 3.921366 5.330935 5.637548 3.051338 2.876163 0.970336 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:-1.7194,.1215,-.0928;-1.7841,-1.2272,.3706;-1.0542,.1363,-1.3426;-3.0258,.6251,-.2096;-.9359,.9506,.842;-1.525,1.2891,1.5215;2.1154,.0968,1.1606;.1867,2.1857,.0937;1.0689,-1.916,1.2176;1.3779,-1.3093,-1.7484;.5322,-.8373,-1.8075;2.8658,.6808,-.4473;2.2908,1.4582,-.5555;1.2344,-1.9177,-.9939;2.4573,-.0116,-1.01;.9307,2.7953,-.1024;1.2283,3.0807,.7667;1.5006,-.2041,1.8626;.6462,.1838,1.5982;.6841,-2.622,.6581;-.247,-2.3576,.5901; 0.9510601 0.7013256 0.5639145 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= 2.36D-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 -783.055024510038 -783.055024510 1 7.806830117171e+02 -3.207273192840e+03 9.762207675303e+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 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= 3.42D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.69D+00 2.33D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.28D-02 1.95D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.75D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.67D-07 5.36D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.16D-10 1.64D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.17D-13 7.02D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.15D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.342 0.534 71.426 -1.555 0.719 65.793 82.960 0.018 82.119 -1.522 0.706 80.437 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3008.400S Wed Jun 28 09:41:43 2023 -24.51044 -24.50694 -24.50331 -19.01417 -19.00487 -18.98599 -18.98582 -18.98562 -18.98340 -6.72331 -1.06174 -1.02047 -1.01607 -0.90624 -0.88825 -0.88600 -0.87354 -0.87338 -0.86088 -0.44532 -0.42430 -0.40342 -0.39660 -0.39482 -0.39349 -0.38441 -0.36444 -0.36156 -0.31713 -0.29145 -0.28426 -0.28235 -0.27458 -0.26865 -0.26725 -0.25962 -0.25284 -0.24419 -0.23220 -0.22738 -0.20887 -0.19850 -0.19011 -0.18439 -0.18127 -0.17469 0.09773 0.13220 0.13986 0.14643 0.17254 0.19570 0.20932 0.21720 0.22439 0.23938 0.25270 0.25558 0.26256 0.26553 0.27146 0.28387 0.28782 0.30416 0.30892 0.31495 0.32430 0.32573 0.33647 0.34181 0.34994 0.35409 0.35847 0.37050 0.37520 0.37787 0.38577 0.38983 0.39476 0.39963 0.40446 0.41122 0.41655 0.42282 0.43637 0.43822 0.44322 0.46142 0.47378 0.48399 0.49903 0.51824 0.52577 0.55143 0.56667 0.58170 0.58923 0.60616 0.62126 0.63764 0.64286 0.65263 0.65519 0.66377 0.67762 0.68568 0.70671 0.71083 0.72423 0.74284 0.74628 0.76092 0.78050 0.78812 0.81451 0.89495 1.06598 1.07560 1.08833 1.09152 1.10167 1.11673 1.12362 1.14254 1.14552 1.16638 1.17219 1.17747 1.18938 1.19986 1.21246 1.22365 1.24211 1.25129 1.26001 1.29950 1.36766 1.37446 1.39027 1.39864 1.40987 1.41835 1.44284 1.46212 1.47693 1.48661 1.49614 1.50682 1.51235 1.51813 1.52711 1.53768 1.54408 1.56079 1.56986 1.57661 1.58558 1.58942 1.60035 1.61252 1.62391 1.64097 1.65845 1.67387 1.69602 1.70802 1.73396 1.78073 1.79599 1.80694 1.84433 1.85681 1.89856 1.90577 1.92901 1.96383 2.10170 2.14553 2.16613 2.19740 2.21548 2.27941 2.31585 2.33891 2.34776 2.36802 2.40274 2.42148 2.47645 2.48150 2.50035 2.53384 2.55980 2.64177 2.74244 2.76424 2.80052 2.80708 2.81495 2.85609 2.86304 2.88840 2.91367 2.93587 3.17420 3.21324 3.22201 3.24290 3.24870 3.25977 3.26648 3.27621 3.28378 3.29340 3.31440 3.33841 3.34552 3.44136 3.46436 3.47872 3.50214 3.51102 3.62785 3.80021 3.83191 3.84756 3.87203 3.91780 3.92705 3.93846 3.94500 3.96153 3.97362 3.97526 3.99946 4.02238 4.02884 4.04151 4.05721 4.06092 4.07352 4.09454 4.10867 4.22363 4.36349 4.37695 4.48706 4.78145 4.79235 5.14704 5.14791 5.16836 5.18216 5.20372 5.21625 5.43695 5.46716 5.49207 5.54668 5.57560 5.61277 5.67759 5.78247 5.79131 5.80684 5.82874 5.88807 6.44514 6.45898 6.47427 6.51171 6.55146 6.58000 6.60163 6.75002 6.76986 14.67329 50.01122 50.03761 50.04536 50.06285 50.06371 50.08813 66.96232 66.97739 66.98672 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 1.030249 -0.457893 -0.485861 -0.403305 -0.907025 0.281410 0.370826 0.405997 0.359613 -0.682558 0.292479 -0.748599 0.359681 0.361990 0.390055 -0.643424 0.230535 -0.723954 0.356462 -0.680456 0.293776 -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 1.030249 -0.457893 -0.485861 -0.403305 -0.625615 -0.028089 0.001137 -0.006892 0.003334 -0.027066 -1.00000 -5.52544003e-01 1.08977233e+00 9.54109806e-01 7.13418581e+01 5.33962596e-01 7.14264499e+01 -1.55543827e+00 7.19434609e-01 6.57934840e+01 -7.4645 -6.0178 -1.1171 0.0001 0.0008 0.0009 40.9468 51.4239 57.8151 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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0.000011768 0.000016955 0.000000532 -0.000005055 -0.000005480 -0.000003311 -0.000002792 0.000005989 0.000016760 -0.000006773 -0.000004505 -0.000002053 -0.000016812 0.000009641 0.000004996 0.000002502 0.000004166 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; 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 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 667.3364358500 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) -0.0220467671 0.000000 1.427584 0.000000 1.415819 2.308040 0.000000 1.405003 2.304252 2.325894 0.000000 1.474849 2.384268 2.334363 2.362118 0.000000 2.001808 2.779183 3.123056 2.385379 0.960958 0.000000 4.034517 4.193294 4.039069 5.346831 3.184430 3.847614 0.000000 2.815803 3.950791 2.793298 3.584325 1.829042 2.402531 3.036705 0.000000 3.693626 3.054727 3.908186 5.025982 3.518172 4.134429 2.269399 4.343429 0.000000 3.792219 3.807256 2.858226 5.049970 4.143693 5.086289 3.314130 4.126345 3.043117 0.000000 2.988181 3.203428 1.918565 4.165540 3.517330 4.453783 3.491283 3.587795 3.256221 0.970251 0.000000 4.632722 5.092261 4.057613 5.896639 4.023355 4.850256 1.868029 3.120092 3.569892 2.804783 3.098398 0.000000 4.252391 4.967385 3.681875 5.392624 3.552770 4.347760 2.197615 2.319067 4.002873 3.148880 3.151122 0.973021 0.000000 3.700650 3.383796 3.094856 5.022967 4.038221 4.921874 3.078370 4.372397 2.217649 0.979794 1.523904 3.116398 3.564401 0.000000 4.278282 4.623170 3.530338 5.577696 3.983614 4.894798 2.200084 3.346936 3.242952 1.842348 2.241358 0.981254 1.547502 2.264680 0.000000 3.764652 4.875985 3.542369 4.513913 2.789070 3.306964 3.206339 0.981693 4.894735 4.444881 4.032641 2.887015 1.960371 4.806176 3.321634 0.000000 4.264328 5.271596 4.281159 5.008035 3.037497 3.370418 3.137719 1.529383 5.019528 5.061591 4.739381 3.148773 2.347263 5.299350 3.772204 0.961968 0.000000 3.781225 3.749947 4.112887 5.046729 2.882892 3.391152 0.980474 3.250574 1.879688 3.778314 3.848179 2.825322 3.038962 3.341664 3.033855 3.630756 3.473400 0.000000 2.908501 3.066653 3.397327 4.116605 1.913845 2.437559 1.535458 2.546062 2.175469 3.736869 3.557336 3.059051 2.994644 3.388353 3.181381 3.129438 3.069572 0.974818 0.000000 3.723867 2.849606 3.825251 5.005996 3.926995 4.574090 3.113340 4.866133 0.979461 2.827637 3.047530 4.109666 4.549989 1.878253 3.569386 5.475959 5.729547 2.821966 2.959266 0.000000 2.963091 1.920568 3.256722 4.154226 3.388485 3.974807 3.454057 4.590800 1.523198 3.034420 2.944005 4.471801 4.723715 2.212940 3.921366 5.330935 5.637548 3.051338 2.876163 0.970336 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:-1.7194,.1215,-.0928;-1.7841,-1.2272,.3706;-1.0542,.1363,-1.3426;-3.0258,.6251,-.2096;-.9359,.9506,.842;-1.525,1.2891,1.5215;2.1154,.0968,1.1606;.1867,2.1857,.0937;1.0689,-1.916,1.2176;1.3779,-1.3093,-1.7484;.5322,-.8373,-1.8075;2.8658,.6808,-.4473;2.2908,1.4582,-.5555;1.2344,-1.9177,-.9939;2.4573,-.0116,-1.01;.9307,2.7953,-.1024;1.2283,3.0807,.7667;1.5006,-.2041,1.8626;.6462,.1838,1.5982;.6841,-2.622,.6581;-.247,-2.3576,.5901; 0.9510601 0.7013256 0.5639145 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= 2.36D-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 -783.055024510036 -783.055024510 1 7.806830098248e+02 -3.207273192293e+03 9.762207688751e+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. PT46.800S Wed Jun 28 09:41:50 2023 -24.51044 -24.50693 -24.50331 -19.01417 -19.00487 -18.98599 -18.98582 -18.98562 -18.98340 -6.72331 -1.06174 -1.02047 -1.01607 -0.90624 -0.88825 -0.88600 -0.87354 -0.87338 -0.86088 -0.44532 -0.42430 -0.40342 -0.39660 -0.39482 -0.39349 -0.38441 -0.36444 -0.36156 -0.31713 -0.29145 -0.28426 -0.28235 -0.27458 -0.26865 -0.26725 -0.25962 -0.25284 -0.24419 -0.23220 -0.22738 -0.20887 -0.19850 -0.19011 -0.18439 -0.18127 -0.17469 0.09773 0.13220 0.13986 0.14643 0.17254 0.19570 0.20932 0.21720 0.22439 0.23938 0.25270 0.25558 0.26256 0.26553 0.27146 0.28387 0.28782 0.30416 0.30892 0.31495 0.32430 0.32573 0.33647 0.34181 0.34994 0.35409 0.35847 0.37050 0.37520 0.37787 0.38577 0.38983 0.39476 0.39963 0.40446 0.41122 0.41655 0.42282 0.43637 0.43822 0.44322 0.46142 0.47378 0.48399 0.49903 0.51824 0.52577 0.55143 0.56667 0.58170 0.58923 0.60616 0.62126 0.63764 0.64286 0.65263 0.65519 0.66377 0.67762 0.68568 0.70671 0.71083 0.72423 0.74284 0.74628 0.76092 0.78050 0.78812 0.81451 0.89495 1.06598 1.07560 1.08833 1.09152 1.10167 1.11673 1.12362 1.14254 1.14552 1.16638 1.17219 1.17747 1.18938 1.19986 1.21246 1.22365 1.24211 1.25129 1.26001 1.29950 1.36766 1.37446 1.39027 1.39864 1.40987 1.41835 1.44284 1.46212 1.47693 1.48661 1.49614 1.50682 1.51235 1.51813 1.52711 1.53768 1.54408 1.56079 1.56986 1.57661 1.58558 1.58942 1.60035 1.61252 1.62391 1.64097 1.65845 1.67387 1.69602 1.70802 1.73396 1.78073 1.79599 1.80694 1.84433 1.85681 1.89856 1.90577 1.92901 1.96383 2.10170 2.14553 2.16613 2.19740 2.21548 2.27941 2.31585 2.33891 2.34776 2.36802 2.40274 2.42148 2.47645 2.48150 2.50035 2.53384 2.55980 2.64177 2.74244 2.76424 2.80052 2.80708 2.81495 2.85609 2.86304 2.88840 2.91367 2.93587 3.17420 3.21324 3.22201 3.24290 3.24870 3.25977 3.26648 3.27621 3.28378 3.29340 3.31440 3.33841 3.34552 3.44136 3.46436 3.47872 3.50214 3.51102 3.62785 3.80021 3.83191 3.84756 3.87203 3.91780 3.92705 3.93846 3.94500 3.96153 3.97362 3.97526 3.99946 4.02238 4.02884 4.04151 4.05721 4.06092 4.07352 4.09454 4.10867 4.22363 4.36349 4.37695 4.48706 4.78145 4.79235 5.14704 5.14791 5.16836 5.18216 5.20372 5.21625 5.43695 5.46716 5.49207 5.54668 5.57560 5.61277 5.67759 5.78247 5.79131 5.80684 5.82874 5.88807 6.44514 6.45898 6.47427 6.51171 6.55146 6.58000 6.60163 6.75002 6.76986 14.67329 50.01122 50.03761 50.04536 50.06285 50.06371 50.08813 66.96232 66.97739 66.98672 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 1.030249 -0.457893 -0.485861 -0.403305 -0.907025 0.281410 0.370826 0.405997 0.359613 -0.682558 0.292479 -0.748599 0.359681 0.361990 0.390055 -0.643424 0.230535 -0.723954 0.356462 -0.680456 0.293777 -1.00000 -1.4044 2.7699 2.4251 3.9403 -94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336 -11.9456 3.0570 8.8887 2.0409 -2.0416 7.2336 -17.5570 23.9768 -1.5240 -14.0169 -5.1714 12.9595 -26.4945 16.8190 14.2553 -2.2410 -1501.7186 -1036.0247 -517.6864 -15.1028 13.6144 40.8386 79.5576 -18.9593 -6.9371 -354.4974 -302.7124 -227.2668 15.7735 19.0301 15.5812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=2.790e-09 Dipole=-0.6253126,0.8082589,1.1657345 Quadrupole=-9.3711047,0.9269018,8.4442028,0.3384064,-0.8298474,4.0734083 PG=C01 [X(B1F3H11O6)] 0 -1.6947048074 -0.266134836 0.1042434139 0 -1.5076137071 -1.6643619349 0.3232248856 0 -1.1563588504 0.0668961378 -1.1621753119 0 -3.0684495239 0.0229940952 0.1613664971 0 -0.9670801355 0.5166268283 1.120622732 0 -1.5371694868 0.6341411376 1.8852324068 0 2.1956934543 0.1471553566 1.0897977649 0 -0.1219116573 2.0293677103 0.53521644 0 1.4826767401 -1.9942721616 0.8530153532 0 1.4229251517 -0.8618943451 -1.9709378794 0 0.5126175541 -0.5355972459 -1.8918394156 0 2.6972380925 1.1068098991 -0.4323878135 0 2.0015102912 1.7836173604 -0.3640928951 0 1.4445389216 -1.6020911145 -1.3293473159 0 2.3512992402 0.458411682 -1.0825916488 0 0.4978948671 2.7793483879 0.4044860417 0 0.8256126693 2.9628319219 1.2901028703 0 1.7012579664 -0.3647812983 1.7641742996 0 0.7767039633 -0.0877706935 1.6273009993 0 1.1624858008 -2.652360971 0.2020622597 0 0.1993779849 -2.540707908 0.2408995775 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 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 667.3364358500 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) -0.0220467671 0.000000 1.427584 0.000000 1.415819 2.308040 0.000000 1.405003 2.304252 2.325894 0.000000 1.474849 2.384268 2.334363 2.362118 0.000000 2.001808 2.779183 3.123056 2.385379 0.960958 0.000000 4.034517 4.193294 4.039069 5.346831 3.184430 3.847614 0.000000 2.815803 3.950791 2.793298 3.584325 1.829042 2.402531 3.036705 0.000000 3.693626 3.054727 3.908186 5.025982 3.518172 4.134429 2.269399 4.343429 0.000000 3.792219 3.807256 2.858226 5.049970 4.143693 5.086289 3.314130 4.126345 3.043117 0.000000 2.988181 3.203428 1.918565 4.165540 3.517330 4.453783 3.491283 3.587795 3.256221 0.970251 0.000000 4.632722 5.092261 4.057613 5.896639 4.023355 4.850256 1.868029 3.120092 3.569892 2.804783 3.098398 0.000000 4.252391 4.967385 3.681875 5.392624 3.552770 4.347760 2.197615 2.319067 4.002873 3.148880 3.151122 0.973021 0.000000 3.700650 3.383796 3.094856 5.022967 4.038221 4.921874 3.078370 4.372397 2.217649 0.979794 1.523904 3.116398 3.564401 0.000000 4.278282 4.623170 3.530338 5.577696 3.983614 4.894798 2.200084 3.346936 3.242952 1.842348 2.241358 0.981254 1.547502 2.264680 0.000000 3.764652 4.875985 3.542369 4.513913 2.789070 3.306964 3.206339 0.981693 4.894735 4.444881 4.032641 2.887015 1.960371 4.806176 3.321634 0.000000 4.264328 5.271596 4.281159 5.008035 3.037497 3.370418 3.137719 1.529383 5.019528 5.061591 4.739381 3.148773 2.347263 5.299350 3.772204 0.961968 0.000000 3.781225 3.749947 4.112887 5.046729 2.882892 3.391152 0.980474 3.250574 1.879688 3.778314 3.848179 2.825322 3.038962 3.341664 3.033855 3.630756 3.473400 0.000000 2.908501 3.066653 3.397327 4.116605 1.913845 2.437559 1.535458 2.546062 2.175469 3.736869 3.557336 3.059051 2.994644 3.388353 3.181381 3.129438 3.069572 0.974818 0.000000 3.723867 2.849606 3.825251 5.005996 3.926995 4.574090 3.113340 4.866133 0.979461 2.827637 3.047530 4.109666 4.549989 1.878253 3.569386 5.475959 5.729547 2.821966 2.959266 0.000000 2.963091 1.920568 3.256722 4.154226 3.388485 3.974807 3.454057 4.590800 1.523198 3.034420 2.944005 4.471801 4.723715 2.212940 3.921366 5.330935 5.637548 3.051338 2.876163 0.970336 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:-1.7194,.1215,-.0928;-1.7841,-1.2272,.3706;-1.0542,.1363,-1.3426;-3.0258,.6251,-.2096;-.9359,.9506,.842;-1.525,1.2891,1.5215;2.1154,.0968,1.1606;.1867,2.1857,.0937;1.0689,-1.916,1.2176;1.3779,-1.3093,-1.7484;.5322,-.8373,-1.8075;2.8658,.6808,-.4473;2.2908,1.4582,-.5555;1.2344,-1.9177,-.9939;2.4573,-.0116,-1.01;.9307,2.7953,-.1024;1.2283,3.0807,.7667;1.5006,-.2041,1.8626;.6462,.1838,1.5982;.6841,-2.622,.6581;-.247,-2.3576,.5901; 0.9510601 0.7013256 0.5639145 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= 2.36D-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 -783.055024510036 -783.055024510 1 7.806830098248e+02 -3.207273192293e+03 9.762207688751e+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. PT979.700S Wed Jun 28 09:44:09 2023 -24.51044 -24.50693 -24.50331 -19.01417 -19.00487 -18.98599 -18.98582 -18.98562 -18.98340 -6.72331 -1.06174 -1.02047 -1.01607 -0.90624 -0.88825 -0.88600 -0.87354 -0.87338 -0.86088 -0.44532 -0.42430 -0.40342 -0.39660 -0.39482 -0.39349 -0.38441 -0.36444 -0.36156 -0.31713 -0.29145 -0.28426 -0.28235 -0.27458 -0.26865 -0.26725 -0.25962 -0.25284 -0.24419 -0.23220 -0.22738 -0.20887 -0.19850 -0.19011 -0.18439 -0.18127 -0.17469 0.09773 0.13220 0.13986 0.14643 0.17254 0.19570 0.20932 0.21720 0.22439 0.23938 0.25270 0.25558 0.26256 0.26553 0.27146 0.28387 0.28782 0.30416 0.30892 0.31495 0.32430 0.32573 0.33647 0.34181 0.34994 0.35409 0.35847 0.37050 0.37520 0.37787 0.38577 0.38983 0.39476 0.39963 0.40446 0.41122 0.41655 0.42282 0.43637 0.43822 0.44322 0.46142 0.47378 0.48399 0.49903 0.51824 0.52577 0.55143 0.56667 0.58170 0.58923 0.60616 0.62126 0.63764 0.64286 0.65263 0.65519 0.66377 0.67762 0.68568 0.70671 0.71083 0.72423 0.74284 0.74628 0.76092 0.78050 0.78812 0.81451 0.89495 1.06598 1.07560 1.08833 1.09152 1.10167 1.11673 1.12362 1.14254 1.14552 1.16638 1.17219 1.17747 1.18938 1.19986 1.21246 1.22365 1.24211 1.25129 1.26001 1.29950 1.36766 1.37446 1.39027 1.39864 1.40987 1.41835 1.44284 1.46212 1.47693 1.48661 1.49614 1.50682 1.51235 1.51813 1.52711 1.53768 1.54408 1.56079 1.56986 1.57661 1.58558 1.58942 1.60035 1.61252 1.62391 1.64097 1.65845 1.67387 1.69602 1.70802 1.73396 1.78073 1.79599 1.80694 1.84433 1.85681 1.89856 1.90577 1.92901 1.96383 2.10170 2.14553 2.16613 2.19740 2.21548 2.27941 2.31585 2.33891 2.34776 2.36802 2.40274 2.42148 2.47645 2.48150 2.50035 2.53384 2.55980 2.64177 2.74244 2.76424 2.80052 2.80708 2.81495 2.85609 2.86304 2.88840 2.91367 2.93587 3.17420 3.21324 3.22201 3.24290 3.24870 3.25977 3.26648 3.27621 3.28378 3.29340 3.31440 3.33841 3.34552 3.44136 3.46436 3.47872 3.50214 3.51102 3.62785 3.80021 3.83191 3.84756 3.87203 3.91780 3.92705 3.93846 3.94500 3.96153 3.97362 3.97526 3.99946 4.02238 4.02884 4.04151 4.05721 4.06092 4.07352 4.09454 4.10867 4.22363 4.36349 4.37695 4.48706 4.78145 4.79235 5.14704 5.14791 5.16836 5.18216 5.20372 5.21625 5.43695 5.46716 5.49207 5.54668 5.57560 5.61277 5.67759 5.78247 5.79131 5.80684 5.82874 5.88807 6.44514 6.45898 6.47427 6.51171 6.55146 6.58000 6.60163 6.75002 6.76986 14.67329 50.01122 50.03761 50.04536 50.06285 50.06371 50.08813 66.96232 66.97739 66.98672 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 1.030249 -0.457893 -0.485861 -0.403305 -0.907025 0.281410 0.370826 0.405997 0.359613 -0.682558 0.292479 -0.748599 0.359681 0.361990 0.390055 -0.643424 0.230535 -0.723954 0.356462 -0.680456 0.293777 -1.00000 -1.4044 2.7699 2.4251 3.9403 -94.1329 -79.1303 -73.2986 2.0409 -2.0416 7.2336 -11.9456 3.0570 8.8887 2.0409 -2.0416 7.2336 -17.5570 23.9768 -1.5240 -14.0169 -5.1714 12.9595 -26.4945 16.8190 14.2553 -2.2410 -1501.7186 -1036.0247 -517.6864 -15.1028 13.6144 40.8386 79.5576 -18.9593 -6.9371 -354.4974 -302.7124 -227.2668 15.7735 19.0301 15.5812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=2.790e-09 Dipole=-0.6253126,0.8082589,1.1657345 Quadrupole=-9.3711047,0.9269018,8.4442028,0.3384064,-0.8298474,4.0734083 PG=C01 [X(B1F3H11O6)] 0 -1.6947048074 -0.266134836 0.1042434139 0 -1.5076137071 -1.6643619349 0.3232248856 0 -1.1563588504 0.0668961378 -1.1621753119 0 -3.0684495239 0.0229940952 0.1613664971 0 -0.9670801355 0.5166268283 1.120622732 0 -1.5371694868 0.6341411376 1.8852324068 0 2.1956934543 0.1471553566 1.0897977649 0 -0.1219116573 2.0293677103 0.53521644 0 1.4826767401 -1.9942721616 0.8530153532 0 1.4229251517 -0.8618943451 -1.9709378794 0 0.5126175541 -0.5355972459 -1.8918394156 0 2.6972380925 1.1068098991 -0.4323878135 0 2.0015102912 1.7836173604 -0.3640928951 0 1.4445389216 -1.6020911145 -1.3293473159 0 2.3512992402 0.458411682 -1.0825916488 0 0.4978948671 2.7793483879 0.4044860417 0 0.8256126693 2.9628319219 1.2901028703 0 1.7012579664 -0.3647812983 1.7641742996 0 0.7767039633 -0.0877706935 1.6273009993 0 1.1624858008 -2.652360971 0.2020622597 0 0.1993779849 -2.540707908 0.2408995775 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 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:-1.6947,-.2661,.1042;-1.5076,-1.6644,.3232;-1.1564,.0669,-1.1622;-3.0684,.023,.1614;-.9671,.5166,1.1206;-1.5372,.6341,1.8852;2.1957,.1472,1.0898;-.1219,2.0294,.5352;1.4827,-1.9943,.853;1.4229,-.8619,-1.9709;.5126,-.5356,-1.8918;2.6972,1.1068,-.4324;2.0015,1.7836,-.3641;1.4445,-1.6021,-1.3293;2.3513,.4584,-1.0826;.4979,2.7793,.4045;.8256,2.9628,1.2901;1.7013,-.3648,1.7642;.7767,-.0878,1.6273;1.1625,-2.6524,.2021;.1994,-2.5407,.2409; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 667.3364358500 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) -0.0220467671 0.000000 1.427584 0.000000 1.415819 2.308040 0.000000 1.405003 2.304252 2.325894 0.000000 1.474849 2.384268 2.334363 2.362118 0.000000 2.001808 2.779183 3.123056 2.385379 0.960958 0.000000 4.034517 4.193294 4.039069 5.346831 3.184430 3.847614 0.000000 2.815803 3.950791 2.793298 3.584325 1.829042 2.402531 3.036705 0.000000 3.693626 3.054727 3.908186 5.025982 3.518172 4.134429 2.269399 4.343429 0.000000 3.792219 3.807256 2.858226 5.049970 4.143693 5.086289 3.314130 4.126345 3.043117 0.000000 2.988181 3.203428 1.918565 4.165540 3.517330 4.453783 3.491283 3.587795 3.256221 0.970251 0.000000 4.632722 5.092261 4.057613 5.896639 4.023355 4.850256 1.868029 3.120092 3.569892 2.804783 3.098398 0.000000 4.252391 4.967385 3.681875 5.392624 3.552770 4.347760 2.197615 2.319067 4.002873 3.148880 3.151122 0.973021 0.000000 3.700650 3.383796 3.094856 5.022967 4.038221 4.921874 3.078370 4.372397 2.217649 0.979794 1.523904 3.116398 3.564401 0.000000 4.278282 4.623170 3.530338 5.577696 3.983614 4.894798 2.200084 3.346936 3.242952 1.842348 2.241358 0.981254 1.547502 2.264680 0.000000 3.764652 4.875985 3.542369 4.513913 2.789070 3.306964 3.206339 0.981693 4.894735 4.444881 4.032641 2.887015 1.960371 4.806176 3.321634 0.000000 4.264328 5.271596 4.281159 5.008035 3.037497 3.370418 3.137719 1.529383 5.019528 5.061591 4.739381 3.148773 2.347263 5.299350 3.772204 0.961968 0.000000 3.781225 3.749947 4.112887 5.046729 2.882892 3.391152 0.980474 3.250574 1.879688 3.778314 3.848179 2.825322 3.038962 3.341664 3.033855 3.630756 3.473400 0.000000 2.908501 3.066653 3.397327 4.116605 1.913845 2.437559 1.535458 2.546062 2.175469 3.736869 3.557336 3.059051 2.994644 3.388353 3.181381 3.129438 3.069572 0.974818 0.000000 3.723867 2.849606 3.825251 5.005996 3.926995 4.574090 3.113340 4.866133 0.979461 2.827637 3.047530 4.109666 4.549989 1.878253 3.569386 5.475959 5.729547 2.821966 2.959266 0.000000 2.963091 1.920568 3.256722 4.154226 3.388485 3.974807 3.454057 4.590800 1.523198 3.034420 2.944005 4.471801 4.723715 2.212940 3.921366 5.330935 5.637548 3.051338 2.876163 0.970336 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:-1.7194,.1215,-.0928;-1.7841,-1.2272,.3706;-1.0542,.1363,-1.3426;-3.0258,.6251,-.2096;-.9359,.9506,.842;-1.525,1.2891,1.5215;2.1154,.0968,1.1606;.1867,2.1857,.0937;1.0689,-1.916,1.2176;1.3779,-1.3093,-1.7484;.5322,-.8373,-1.8075;2.8658,.6808,-.4473;2.2908,1.4582,-.5555;1.2344,-1.9177,-.9939;2.4573,-.0116,-1.01;.9307,2.7953,-.1024;1.2283,3.0807,.7667;1.5006,-.2041,1.8626;.6462,.1838,1.5982;.6841,-2.622,.6581;-.247,-2.3576,.5901; 0.9510601 0.7013256 0.5639145 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= 5.31D-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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059247433685 -783.095937415453 -0.036689981768 -783.096163037710 -0.000225622257 -783.096504979523 -0.000341941813 -783.096530756333 -0.000025776810 -783.096531861630 -0.000001105297 -783.096532003317 -0.000000141687 -783.096532021066 -0.000000017749 -783.096532021207 -0.000000000141 -783.096532021303 -0.000000000096 -783.096532021 10 7.805502801372e+02 -3.207544965683e+03 9.765837644412e+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. PT1238.300S Wed Jun 28 09:46:44 2023 -24.50654 -24.50283 -24.49999 -19.01186 -18.99967 -18.98400 -18.98372 -18.98293 -18.98173 -6.71083 -1.05598 -1.01548 -1.01112 -0.90190 -0.88365 -0.88110 -0.86980 -0.86937 -0.85710 -0.43938 -0.42014 -0.39889 -0.39273 -0.39124 -0.38946 -0.38012 -0.35963 -0.35657 -0.31363 -0.28917 -0.28205 -0.27966 -0.27275 -0.26684 -0.26537 -0.25786 -0.25033 -0.24222 -0.22965 -0.22394 -0.20712 -0.19499 -0.18813 -0.18285 -0.17967 -0.17338 0.09840 0.13258 0.13938 0.14627 0.17240 0.19485 0.20763 0.21511 0.22217 0.23703 0.25081 0.25394 0.25971 0.26162 0.26991 0.27786 0.28281 0.30077 0.30289 0.31078 0.31778 0.32297 0.33510 0.33674 0.34590 0.35308 0.35508 0.36024 0.37050 0.37128 0.37805 0.38296 0.38923 0.39177 0.39452 0.40122 0.40712 0.41230 0.41955 0.42519 0.43311 0.45130 0.46237 0.47641 0.48243 0.49917 0.51778 0.52199 0.53694 0.55657 0.56331 0.56844 0.57321 0.58202 0.59911 0.60910 0.61984 0.62875 0.63434 0.64909 0.65442 0.66651 0.68110 0.68734 0.70018 0.70425 0.70471 0.71952 0.73107 0.73838 0.75865 0.76977 0.77348 0.78153 0.79116 0.80388 0.81451 0.82759 0.83757 0.86531 0.87006 0.87535 0.88928 0.89479 0.92151 0.92557 0.95907 0.97014 0.98530 1.00788 1.02200 1.03345 1.04649 1.05334 1.05921 1.06426 1.08169 1.09674 1.10265 1.11034 1.11917 1.12379 1.13971 1.14426 1.14940 1.15080 1.16057 1.16667 1.17397 1.18491 1.19968 1.21059 1.21607 1.23156 1.23857 1.24835 1.25680 1.26602 1.27834 1.28134 1.29680 1.30491 1.31485 1.32181 1.32924 1.34638 1.35251 1.37718 1.39103 1.39835 1.40991 1.42729 1.43465 1.43644 1.45346 1.46156 1.47037 1.47683 1.48460 1.49628 1.50094 1.50409 1.52430 1.52662 1.54129 1.54910 1.57078 1.57766 1.58949 1.60014 1.61420 1.61809 1.63716 1.64195 1.65666 1.67412 1.69014 1.70392 1.71608 1.75446 1.76340 1.77101 1.78249 1.80876 1.82236 1.84133 1.85605 1.86867 1.87521 1.91015 1.92752 1.93049 1.95682 2.01691 2.07262 2.08688 2.11061 2.12495 2.14918 2.16975 2.17874 2.18963 2.21324 2.25921 2.28248 2.31138 2.32283 2.34013 2.36547 2.38600 2.39301 2.40920 2.45050 2.51123 2.63381 2.65100 2.72228 2.78727 2.80619 2.83407 2.83900 2.85843 2.87919 2.89281 2.90569 2.92233 2.99002 2.99494 3.01403 3.03229 3.08017 3.09583 3.19854 3.26547 3.27510 3.28588 3.29471 3.32865 3.35853 3.38208 3.39694 3.41986 3.44631 3.46691 3.47195 3.47895 3.48274 3.49859 3.55244 3.55757 3.57840 3.58342 3.60105 3.60679 3.62588 3.63059 3.66174 3.68238 3.69066 3.69597 3.72048 3.74682 3.75756 3.89567 3.94755 4.02579 4.02769 4.05328 4.06647 4.12540 4.15881 4.20745 4.23932 4.24929 4.27055 4.29230 4.30125 4.32890 4.35235 4.35425 4.36022 4.37855 4.44549 4.45769 4.47308 4.50546 4.53211 4.75684 4.77009 4.79437 4.79995 4.81282 4.83302 4.84923 4.85067 4.85718 4.87744 4.88296 4.88466 4.89720 4.90624 4.94568 4.96542 4.98421 5.01870 5.02202 5.03132 5.05415 5.06463 5.08200 5.10417 5.11841 5.14697 5.14906 5.15324 5.16204 5.16717 5.19121 5.22401 5.27721 5.28924 5.30820 5.31768 5.33053 5.33969 5.34547 5.36410 5.37627 5.38863 5.41027 5.41465 5.42909 5.44384 5.45954 5.46376 5.48356 5.49226 5.50346 5.52243 5.53204 5.54048 5.56084 5.58484 5.59848 5.59977 5.64026 5.67129 5.71999 5.72790 5.73714 5.74186 5.75429 5.76070 5.77505 5.81068 5.81940 5.82832 5.85232 5.89601 5.91758 5.93974 5.95111 5.96507 5.99309 6.02334 6.07127 6.21189 6.54835 6.58241 6.62925 6.64248 6.67715 6.70768 6.78806 6.79272 6.79476 6.79735 6.80891 6.85169 6.86029 6.89003 6.92589 6.99850 7.01602 7.04715 7.07396 7.09870 7.10360 7.13039 7.14172 7.14355 7.15541 7.20025 7.21284 7.21982 7.23321 7.25110 7.26813 7.28487 7.36623 7.48764 7.50024 7.52770 7.55721 7.56942 7.79671 8.16632 8.19316 14.47307 14.48933 14.50373 14.50701 14.50818 14.51722 14.51824 14.52602 14.53269 14.54492 14.55369 14.57060 14.58675 14.58994 14.59581 14.61019 14.66051 14.68589 14.77240 14.79817 14.81748 14.82796 14.83687 14.84716 15.11665 15.20223 15.21478 15.22377 15.23181 15.23362 16.10933 19.47923 19.48333 19.50175 19.50621 19.50907 19.53353 19.54455 19.54944 19.57787 19.59690 19.65266 19.70871 19.71830 19.76641 19.77843 50.14490 50.16335 50.17553 50.18653 50.19801 50.29085 67.12252 67.20071 67.21371 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 1.315227 -0.506084 -0.482746 -0.560551 -0.938226 0.244511 0.370155 0.435190 0.339515 -0.672949 0.301551 -0.730464 0.329099 0.343240 0.384543 -0.648898 0.207088 -0.757955 0.389085 -0.663294 0.301962 -1.00000 -1.1440 2.6147 2.2835 3.6551 -92.8266 -78.2951 -72.6102 1.8622 -1.9054 6.7970 -11.5827 2.9489 8.6338 1.8622 -1.9054 6.7970 -14.1431 22.1282 -1.3750 -12.6542 -5.5792 12.6071 -25.1775 16.2837 12.9647 -2.2333 -1482.6781 -1022.7522 -511.7138 -13.3420 13.9610 38.6392 74.1172 -17.4701 -6.4159 -352.0151 -299.7126 -226.3202 15.7268 18.0638 13.8782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-038 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.096532 RMSD=3.596e-09 Dipole=-0.5201447,0.7753697,1.0937112 Quadrupole=-9.0457282,0.9088009,8.1369274,0.2224751,-0.7445087,3.8092119 PG=C01 [X(B1F3H11O6)] 0 -1.6947048074 -0.266134836 0.1042434139 0 -1.5076137071 -1.6643619349 0.3232248856 0 -1.1563588504 0.0668961378 -1.1621753119 0 -3.0684495239 0.0229940952 0.1613664971 0 -0.9670801355 0.5166268283 1.120622732 0 -1.5371694868 0.6341411376 1.8852324068 0 2.1956934543 0.1471553566 1.0897977649 0 -0.1219116573 2.0293677103 0.53521644 0 1.4826767401 -1.9942721616 0.8530153532 0 1.4229251517 -0.8618943451 -1.9709378794 0 0.5126175541 -0.5355972459 -1.8918394156 0 2.6972380925 1.1068098991 -0.4323878135 0 2.0015102912 1.7836173604 -0.3640928951 0 1.4445389216 -1.6020911145 -1.3293473159 0 2.3512992402 0.458411682 -1.0825916488 0 0.4978948671 2.7793483879 0.4044860417 0 0.8256126693 2.9628319219 1.2901028703 0 1.7012579664 -0.3647812983 1.7641742996 0 0.7767039633 -0.0877706935 1.6273009993 0 1.1624858008 -2.652360971 0.2020622597 0 0.1993779849 -2.540707908 0.2408995775