Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF6 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0491,-.5498,-.2633;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8395,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5562,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3789,-2.0396,-1.7156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141311/Gau-31711.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141311/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3755 1.4228 1.3834 1.4971 1.6349 1.1542 0.9632 0.9924 1.2309 0.9611 0.9618 0.962 0.9635 1.0074 1.0301 1.031 1.4883 1.5663 1.4793 0.9638 0.9616 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.389 113.0235 109.0522 108.5439 108.9728 107.7799 112.3607 120.7364 116.09 115.0754 162.6074 114.0235 109.3422 108.4843 107.1008 107.7995 109.5419 119.2009 107.4013 113.0864 119.3086 106.9589 113.338 116.7005 108.0182 122.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 174.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9932 172.317 175.7992 178.7155 182.3635 180.3264 180.9586 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 42.6946 -81.0427 161.8336 176.3653 29.2053 57.0165 -90.1435 -60.5914 152.2486 4.3011 -66.0696 54.8314 83.5611 -155.538 44.0485 -73.7483 120.3313 -6.1715 -116.824 116.6732 106.7791 -20.7912 -138.3079 94.1217 58.7993 -163.3959 -56.2416 81.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 671.3988665192 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 85 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00092 0.00139 0.00180 0.00277 0.00339 0.00378 0.00487 0.00643 0.00708 0.00908 0.01395 0.01836 0.02339 0.02497 0.02735 0.03040 0.03442 0.03771 0.04017 0.04165 0.04786 0.05042 0.05497 0.05904 0.07029 0.07811 0.08290 0.08761 0.09949 0.10759 0.11099 0.11449 0.12501 0.12715 0.12941 0.14869 0.15224 0.15849 0.16359 0.18200 0.19757 0.23691 0.28010 0.31208 0.36732 0.38856 0.40330 0.42232 0.43967 0.44914 0.45756 0.50159 0.53784 0.54783 0.55110 0.55231 0.55476 0.55595 0.55674 0.57535 0.68345 1.27949 -2.69462569e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62496 2.66039 2.69230 2.81140 3.33199 2.20822 1.82286 1.85968 2.32305 1.81999 1.81993 1.82636 1.82389 1.89598 1.94200 1.95060 2.84836 3.03320 2.80785 1.83269 1.82808 1.82003 1.94903 1.91709 1.90776 1.88747 1.87524 1.92692 2.03292 2.10244 2.00868 2.00945 2.61336 2.02669 1.88176 1.92367 1.84560 1.86146 1.90174 2.22485 1.90661 2.00493 2.22179 1.89028 1.95070 1.98934 1.91242 2.26944 3.05893 2.95739 2.84628 2.96874 3.12078 3.17628 3.08191 3.17133 0.66183 -1.44945 2.75366 -3.07274 -0.54154 1.09254 -2.65944 -0.96207 1.56913 0.16431 -1.55953 0.59689 2.23195 -1.89482 0.77624 -1.24650 2.34625 0.02292 -1.77422 2.18564 2.13183 -0.38319 -2.20810 1.56006 0.96419 -2.71881 -0.97338 1.62680 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00005 -0.00013 -0.00011 -0.00000 0.00000 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00019 -0.00006 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00012 0.00001 0.00007 0.00000 0.00015 0.00017 -0.00008 -0.00002 0.00001 0.00000 0.00003 0.00005 0.00002 -0.00006 -0.00001 0.00001 -0.00009 0.00015 -0.00002 0.00026 0.00002 0.00001 0.00011 0.00001 -0.00005 -0.00005 0.00009 -0.00008 0.00020 0.00017 0.00019 0.00013 0.00026 0.00013 0.00027 0.00014 0.00027 -0.00017 -0.00025 -0.00021 -0.00039 -0.00035 0.00011 0.00007 0.00016 0.00022 0.00034 0.00040 0.00006 0.00006 0.00008 0.00008 -0.00022 0.00067 -0.00024 0.00065 -0.00006 0.00008 0.00004 -0.00005 -0.00001 0.00029 -0.00001 -0.00000 -0.00036 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00006 0.00005 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00005 -0.00005 0.00003 -0.00001 -0.00012 -0.00004 0.00007 0.00003 -0.00023 0.00016 -0.00001 0.00003 0.00001 -0.00004 -0.00004 -0.00000 -0.00009 -0.00023 -0.00002 -0.00004 -0.00004 0.00003 0.00010 0.00005 -0.00001 -0.00011 -0.00001 0.00014 0.00006 -0.00006 -0.00003 0.00002 0.00006 0.00008 0.00005 -0.00007 0.00004 -0.00008 0.00011 -0.00001 -0.00029 -0.00000 -0.00008 0.00008 0.00001 0.00015 0.00018 -0.00060 -0.00014 -0.00082 -0.00036 -0.00021 0.00002 -0.00021 0.00003 -0.00008 0.00011 -0.00010 0.00010 -0.00008 0.00007 0.00003 -0.00001 -0.00014 0.00018 -0.00001 -0.00000 -0.00031 0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00008 -0.00014 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00004 -0.00006 0.00001 -0.00013 -0.00011 0.00003 0.00007 0.00018 -0.00006 0.00008 -0.00004 0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00015 -0.00023 -0.00001 -0.00012 0.00012 0.00001 0.00036 0.00007 -0.00001 -0.00001 -0.00000 0.00009 0.00001 0.00003 -0.00011 0.00022 0.00023 0.00027 0.00018 0.00019 0.00018 0.00019 0.00025 0.00026 -0.00045 -0.00025 -0.00028 -0.00031 -0.00034 0.00025 0.00024 -0.00044 0.00009 -0.00048 0.00005 -0.00016 0.00008 -0.00013 0.00011 -0.00030 0.00079 -0.00034 0.00075 2.62489 2.66047 2.69233 2.81140 3.33186 2.20840 1.82285 1.85968 2.32274 1.82000 1.81993 1.82636 1.82390 1.89601 1.94202 1.95058 2.84828 3.03306 2.80786 1.83270 1.82808 1.82004 1.94902 1.91710 1.90784 1.88743 1.87519 1.92693 2.03280 2.10233 2.00871 2.00952 2.61354 2.02663 1.88185 1.92363 1.84564 1.86148 1.90173 2.22487 1.90663 2.00477 2.22156 1.89027 1.95058 1.98945 1.91243 2.26980 3.05900 2.95738 2.84627 2.96873 3.12087 3.17629 3.08194 3.17121 0.66205 -1.44923 2.75393 -3.07256 -0.54135 1.09272 -2.65925 -0.96181 1.56940 0.16385 -1.55978 0.59661 2.23164 -1.89516 0.77649 -1.24626 2.34581 0.02301 -1.77470 2.18569 2.13168 -0.38311 -2.20823 1.56016 0.96389 -2.71802 -0.97372 1.62754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000968 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.283078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3891 1.4078 1.4247 1.4877 1.7632 1.1685 0.9646 0.9841 1.2293 0.9631 0.9631 0.9665 0.9652 1.0033 1.0277 1.0322 1.5073 1.6051 1.4859 0.9698 0.9674 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.6711 109.8411 109.3067 108.1442 107.4434 110.4043 116.478 120.4608 115.0892 115.133 149.7344 116.1207 107.8172 110.2181 105.7452 106.6538 108.9614 127.4748 109.2407 114.8738 127.2994 108.3053 111.7671 113.9806 109.5738 130.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 175.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4457 163.0799 170.096 178.8075 181.9874 176.5804 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 37.9203 -83.0476 157.7733 -176.0549 -31.0278 62.598 -152.3749 -55.1223 89.9048 9.414 -89.3545 34.1992 127.8812 -108.5651 44.4752 -71.4194 134.4301 1.3134 -101.6551 125.2282 122.1451 -21.9553 -126.5149 89.3846 55.2442 -155.7765 -55.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0202999201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0491,-.5498,-.2634;-1.0902,-1.2318,.0955;-.3111,.6413,-.9533;.8394,-.209,.8197;.8679,-1.411,-1.1739;-1.5672,1.4135,-.2471;1.841,-1.0102,-1.6477;5.0165,-.2195,.3139;-1.0672,2.0726,3.2272;-3.8266,-.9637,.1911;2.9216,-.5799,-2.0504;2.8457,.1637,-2.6583;-2.2932,1.6621,.3822;-1.9103,1.5779,1.3349;3.4808,-.293,-1.2632;-3.0623,.9867,.2588;-1.3125,1.325,2.6741;-.5561,.7284,2.6438;4.1697,.1626,.0677;3.5964,.093,.8366;-4.0921,-.052,.0369;-5.0021,.0464,.3305;.3788,-2.0396,-1.7156; 0.000000 1.375468 0.000000 1.422760 2.283747 0.000000 1.383378 2.300879 2.278133 0.000000 1.497076 2.340406 2.377073 2.328045 0.000000 2.543021 2.709723 1.634893 3.092310 3.842702 0.000000 2.310752 3.417591 2.800224 2.780847 1.154177 4.410467 0.000000 5.011700 6.193819 5.543398 4.207539 4.565462 6.806347 3.815284 0.000000 4.506333 4.552755 4.482953 3.825871 5.937147 3.571467 6.459615 7.124062 0.000000 3.924140 2.751207 4.030460 4.768312 4.909351 3.308749 5.958659 8.875180 5.104097 0.000000 3.383191 4.596143 3.625633 3.565166 2.382606 5.232121 1.230862 3.179345 7.127399 7.121118 0.000000 3.750467 5.002229 3.619456 4.032411 2.931726 5.181675 1.846303 3.700422 7.320798 7.342348 0.963454 0.000000 3.285615 3.147095 2.598928 3.675007 4.675233 0.992424 5.324824 7.548268 3.124998 3.046737 6.175636 6.156162 0.000000 3.304616 3.178568 2.944552 3.319573 4.790175 1.627071 5.446722 7.228650 2.129927 3.382344 6.282017 6.369072 1.030148 0.000000 3.583639 4.860194 3.917586 3.364834 2.843459 5.424699 1.830641 2.202400 6.814989 7.480877 1.007396 1.599539 6.314204 6.270126 0.000000 3.509163 2.972865 3.026199 4.119246 4.821638 1.635071 5.627206 8.168549 3.737865 2.095869 6.602598 6.640161 1.031015 1.683667 6.838651 0.000000 3.741332 3.638159 3.824705 3.228496 5.200684 2.933639 5.837517 6.929106 0.961780 4.210027 6.624047 6.861082 2.515572 1.488256 6.410654 3.001712 0.000000 3.232921 3.259080 3.606501 2.480729 4.602153 3.138334 5.214094 6.114034 1.551924 4.424361 5.986876 6.324909 3.000664 2.066116 5.710096 3.469330 0.963839 0.000000 4.194812 5.441627 4.620467 3.434246 3.862556 5.880139 3.121012 0.961065 6.407475 8.076176 2.568148 3.030529 6.642020 6.369875 1.566271 7.281350 6.180574 5.412060 0.000000 3.769145 4.926283 4.332716 2.773485 3.707908 5.438834 3.235769 1.545161 5.602039 7.525574 3.040237 3.575333 6.111932 5.725113 2.138058 6.743242 5.384405 4.573130 0.961631 0.000000 4.181730 3.225940 3.969502 4.995700 5.283369 2.933100 6.241602 9.114264 4.882834 0.961980 7.336694 7.446019 2.508632 3.016852 7.687450 1.479326 4.071479 4.461803 8.264588 7.731279 0.000000 5.120789 4.122175 4.899760 5.867556 6.232502 3.741766 7.201264 10.022107 5.289641 1.556130 8.297359 8.398490 3.154549 3.593535 8.638004 2.156821 4.554178 5.057981 9.176292 8.613500 0.961281 0.000000 2.106508 2.467911 2.871296 3.160822 0.963221 4.226993 1.789481 5.379478 6.590354 4.741196 2.951034 3.439312 5.024263 5.256612 3.588545 4.989828 5.783686 5.247914 4.732879 4.627549 5.197185 6.123113 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2282,-.4739,-.3394;.8424,-.878,-1.1026;.1267,-.5261,1.0374;-.6508,.8094,-.6365;-1.3783,-1.4013,-.581;1.6275,.0598,1.3154;-2.3644,-1.2839,.0073;-4.7654,1.6541,-.392;2.1445,3.3416,.0049;3.5188,-1.487,-.9158;-3.43,-1.0619,.5818;-3.3958,-1.1921,1.5358;2.5203,.4748,1.1906;2.3858,1.3128,.6066;-3.7164,-.1135,.399;3.1155,-.2023,.6902;2.1188,2.4397,-.3281;1.2954,2.3369,-.8185;-3.9605,1.3974,.0662;-3.2279,1.8074,-.4027;3.8765,-1.2232,-.0627;4.8351,-1.2105,-.1332;-1.15,-2.3064,-.8186; 1.3643809 0.4482049 0.3866666 -24.78905 -24.77861 -24.77793 -19.33516 -19.30750 -19.30589 -19.30397 -19.30232 -19.29164 -7.00013 -1.34501 -1.29936 -1.29673 -1.24261 -1.21490 -1.19871 -1.19257 -1.18709 -1.17465 -0.74635 -0.74401 -0.73895 -0.72723 -0.71789 -0.71707 -0.71664 -0.70161 -0.67275 -0.64637 -0.63831 -0.60858 -0.59106 -0.56813 -0.56515 -0.55628 -0.55321 -0.54377 -0.53406 -0.52978 -0.52143 -0.50626 -0.50523 -0.50091 -0.49888 -0.48917 -0.48505 -0.14140 -0.12666 -0.11601 -0.09801 -0.08445 -0.05994 -0.05053 -0.04277 -0.02839 -0.01765 -0.00836 -0.00712 0.00060 0.00578 0.01782 0.02030 0.02567 0.03163 0.03490 0.04649 0.05098 0.05807 0.06274 0.06741 0.07516 0.07750 0.08358 0.08793 0.09132 0.10481 0.11469 0.11771 0.13155 0.13779 0.14262 0.14527 0.15184 0.15435 0.16828 0.17800 0.18056 0.18625 0.20156 0.20585 0.21488 0.22379 0.22742 0.23591 0.24713 0.26592 0.28481 0.30924 0.31424 0.32489 0.33385 0.35181 0.35937 0.37076 0.37418 0.37510 0.38975 0.39738 0.40673 0.41160 0.42283 0.43787 0.44103 0.44750 0.45590 0.46695 0.50084 0.50626 0.51503 0.61542 0.75565 0.77626 0.79562 0.79855 0.80327 0.80763 0.81906 0.83258 0.83503 0.86051 0.86770 0.87217 0.88107 0.88603 0.89641 0.90226 0.90332 0.92531 0.95164 1.02990 1.06087 1.06438 1.09175 1.10840 1.11904 1.12640 1.13552 1.14475 1.16334 1.17251 1.21141 1.21547 1.22350 1.25298 1.25813 1.26891 1.27919 1.29107 1.30133 1.31008 1.31870 1.33430 1.33640 1.35783 1.36686 1.38198 1.38948 1.42706 1.44178 1.45163 1.47146 1.48316 1.50125 1.50894 1.51077 1.55095 1.57108 1.59912 1.69116 1.70278 1.70780 1.75059 1.76950 1.82764 1.83575 1.84214 1.84649 1.86484 1.88755 1.91048 1.93365 1.96652 1.97883 1.99538 2.04547 2.07418 2.08271 2.10756 2.15706 2.16795 2.18095 2.24996 2.27446 2.29541 2.32817 2.34025 2.41638 2.43510 2.45258 2.47230 2.49713 2.56233 2.58268 2.59310 2.65674 2.71044 2.92647 2.96665 2.98706 2.99346 3.00051 3.02433 3.03045 3.04905 3.10212 3.12109 3.12482 3.13833 3.14582 3.14766 3.16792 3.20658 3.32880 3.43738 3.48078 3.53339 3.53370 3.55368 3.63622 3.64409 3.65714 3.66497 3.67751 3.68342 3.69188 3.70274 3.71679 3.72607 3.72958 3.73471 3.75324 3.77534 3.80504 3.83370 3.87188 3.96134 4.12458 4.13772 4.25820 4.51340 4.53593 4.78280 4.79321 4.79804 4.84095 4.89906 4.94037 5.11312 5.13895 5.21111 5.22567 5.36709 5.46186 5.46973 5.47549 5.54846 5.56968 5.67243 5.81767 6.16389 6.18108 6.23935 6.27060 6.33263 6.34179 6.40911 6.46340 6.49202 14.42382 49.69218 49.70584 49.72046 49.74460 49.74618 49.77154 66.69749 66.70125 66.71880 1-A. 0.6505 1.6300 -0.3581 1.7911 6.9332 -31.6893 -56.6596 -3.7417 -2.6148 -0.8747 34.0718 -4.5507 -29.5211 -3.7417 -2.6148 -0.8747 26.5103 42.9583 4.3791 8.9038 8.0247 -16.5467 -10.3453 -6.5259 -13.0956 28.2909 -851.4510 -360.9291 -220.9595 -368.8756 -25.4265 80.8903 11.9456 -35.1192 -11.4261 -317.6174 -362.3206 -127.5468 -31.3199 14.5516 3.5297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,-.5109,-.3373;-1.1977,-1.1437,.0428;-.2728,.7355,-.9414;.8012,-.292,.8055;.6911,-1.3543,-1.3347;-1.588,1.6897,-.2568;1.7419,-1.0375,-1.7359;4.3693,.2206,.7455;-.6974,1.7063,3.2984;-3.3327,-.9253,.0795;2.8763,-.6904,-2.0583;2.9401,-.103,-2.8215;-2.2539,1.8329,.4535;-1.7569,1.6707,1.3383;3.3069,-.2664,-1.2574;-2.9744,1.1034,.335;-.9168,1.2109,2.5022;-.1699,.6392,2.2656;3.5678,.3076,.2187;2.8063,.1661,.7984;-3.8181,-.0897,.0653;-4.7453,-.2516,.2693;.5602,-2.3047,-1.2346; 0.000000 1.389071 0.000000 1.407820 2.314254 0.000000 1.424703 2.302760 2.293675 0.000000 1.487731 2.347205 2.334734 2.391876 0.000000 2.702658 2.875806 1.763214 3.280797 3.952439 0.000000 2.311160 3.437481 2.798906 2.810601 1.168539 4.551226 0.000000 4.580642 5.774662 4.965879 3.605266 4.509605 6.217119 3.826640 0.000000 4.311768 4.355696 4.370235 3.528935 5.723700 3.665111 6.230799 5.864836 0.000000 3.363477 2.146494 3.628235 4.244690 4.286640 3.161549 5.390766 7.815253 4.922584 0.000000 3.374688 4.606222 3.632810 3.558951 2.395674 5.370296 1.229307 3.304574 6.870925 6.570939 0.000000 3.886635 5.138919 3.815805 4.214921 2.972228 5.504098 1.867473 3.856192 7.345589 6.959926 0.965161 0.000000 3.332259 3.184991 2.659835 3.737903 4.693430 0.984101 5.385053 6.822832 3.245278 2.985192 6.244557 6.438210 0.000000 3.252727 3.148356 2.876563 3.268008 4.721061 1.604183 5.387692 6.323391 2.228399 3.287411 6.211171 6.520139 1.027661 0.000000 3.461383 4.769820 3.730635 3.245712 2.834004 5.365380 1.809033 2.318930 6.378162 6.804833 1.003309 1.614770 6.185132 6.011016 0.000000 3.432224 2.879477 3.010542 4.052576 4.718441 1.617452 5.578132 7.407984 3.785546 2.075834 6.570844 6.811766 1.032212 1.676574 6.623174 0.000000 3.439393 3.416419 3.535463 2.844080 4.887461 2.879596 5.485027 5.657708 0.963063 4.033574 6.229009 6.703989 2.524223 1.507287 5.844338 2.990385 0.000000 2.849482 3.029184 3.210096 1.985446 4.204447 3.078428 4.741128 4.805292 1.575949 4.150889 5.453733 6.008422 3.008456 2.107650 5.031861 3.436223 0.969819 0.000000 3.722669 4.984665 4.034709 2.890996 3.667420 5.358950 2.993889 0.963096 5.443586 7.011160 2.580467 3.131281 6.022699 5.609292 1.605102 6.591433 5.112891 4.274366 0.000000 3.121208 4.280068 3.582224 2.056847 3.366878 4.769189 3.000707 1.564807 4.571490 6.276653 2.983142 3.632286 5.338790 4.835178 2.159583 5.874564 4.225676 3.351838 0.967380 0.000000 3.841509 2.824521 3.776728 4.682550 4.887942 2.871078 5.920837 8.221454 4.839125 0.966466 7.048763 7.348943 2.508709 2.994627 7.248837 1.485851 4.005931 4.322181 7.398113 6.669775 0.000000 4.770142 3.665089 4.737501 5.572501 5.774381 3.743516 6.835405 9.139274 5.421681 1.576499 7.981171 8.284983 3.253645 3.710586 8.195655 2.230741 4.667172 5.070769 8.332030 7.581702 0.963121 0.000000 2.088268 2.463700 3.165890 2.875943 0.964616 4.639611 1.803732 4.980641 6.182049 4.334130 2.940830 3.609643 5.280919 5.271895 3.420393 5.154796 5.338963 4.631508 4.240435 3.909329 5.075985 5.884370 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2076,-.5286,-.2748;.8995,-.9508,-.9998;.0811,-.4196,1.0987;-.633,.7485,-.7415;-1.3018,-1.5258,-.4228;1.6789,.1958,1.5198;-2.3507,-1.3293,.0534;-3.9346,2.1341,-.3201;1.8167,3.2736,-.4655;2.9666,-1.4998,-.8173;-3.4517,-1.0279,.5097;-3.6197,-1.2912,1.4229;2.5286,.6109,1.2477;2.2737,1.3779,.613;-3.565,-.0362,.4083;3.0506,-.1042,.717;1.7192,2.3162,-.4281;.8485,2.0698,-.7771;-3.3062,1.508,.0551;-2.4515,1.6384,-.3787;3.5669,-1.224,-.1119;4.4717,-1.4521,-.3507;-1.3158,-1.9958,-1.265; 1.3518221 0.5200240 0.4389684 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 2.55927006e-01 6.41284276e-01 -1.40874385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003769463 -0.003874896 -0.003264898 -0.007752164 -0.002778449 0.002139817 -0.001300690 0.005028048 -0.003828506 0.003980307 0.002772362 0.006887642 -0.000551241 -0.001430293 -0.001205140 -0.000410067 0.000538020 -0.000300486 -0.002004240 -0.000243359 0.001103642 0.003632169 -0.000484624 0.001193564 0.000343811 0.001951978 0.002770756 0.001430275 -0.003524102 0.000069511 0.002659379 0.001055742 -0.000522546 0.000443002 0.001113998 -0.001827085 0.000046111 -0.000499605 -0.000180094 -0.001046164 0.000161233 -0.002119914 -0.000423865 -0.000132753 -0.001514797 0.001736172 0.001640718 0.000234515 -0.001041998 0.000297183 -0.001057700 0.003435786 -0.002964014 -0.000435563 -0.000502387 -0.000004180 -0.001938988 -0.002488033 0.000341524 0.003454091 0.000576059 0.001226149 -0.000372642 -0.003389849 0.000131650 0.000164324 -0.001141835 -0.000322331 0.000550497 0.007752164 0.002294853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901032646808 -783.901033443899 -0.000000797091 -783.901033447998 -0.000000004098 -783.901033452768 -0.000000004770 -783.901033453319 -0.000000000551 -783.901033453317 0.000000000003 -783.901033453 6 7.815352638730e+02 -3.227268608127e+03 9.712582546956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT27836.300S Wed Jun 28 12:00:59 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.937640 -0.362940 -0.394299 -0.411103 -0.771970 0.358944 0.584562 0.317133 0.321433 0.317354 -0.637793 0.311588 -0.585471 0.484856 0.467723 0.531887 -0.585150 0.324103 -0.583678 0.308400 -0.596522 0.329329 0.333976 1.00000 -24.79883 -24.79878 -24.79384 -19.34656 -19.31548 -19.31429 -19.30037 -19.30025 -19.28580 -7.01903 -1.35602 -1.31230 -1.30978 -1.25280 -1.22372 -1.19350 -1.18988 -1.18577 -1.17207 -0.75551 -0.74994 -0.74891 -0.73775 -0.72749 -0.71482 -0.71389 -0.70206 -0.68184 -0.65781 -0.65124 -0.61195 -0.59958 -0.57259 -0.56770 -0.56411 -0.56079 -0.55087 -0.54793 -0.53917 -0.53196 -0.52201 -0.51454 -0.50307 -0.49465 -0.49362 -0.48006 -0.14374 -0.12418 -0.11464 -0.09602 -0.08766 -0.06762 -0.04333 -0.03959 -0.03309 -0.01427 -0.00666 -0.00257 0.00309 0.01146 0.01219 0.01667 0.02560 0.03369 0.03552 0.04858 0.05040 0.05612 0.06403 0.06487 0.07389 0.07778 0.08725 0.08932 0.09478 0.10062 0.10371 0.11337 0.12645 0.13131 0.13207 0.13899 0.14430 0.14846 0.15865 0.16880 0.18110 0.18893 0.19326 0.20411 0.21409 0.22061 0.23223 0.25323 0.25533 0.27282 0.29446 0.30454 0.32476 0.33940 0.34631 0.35780 0.36283 0.36691 0.36888 0.37699 0.38851 0.39254 0.40748 0.41283 0.41756 0.42968 0.43949 0.44826 0.46431 0.48044 0.49562 0.50969 0.52244 0.61266 0.73766 0.76726 0.77939 0.80368 0.81360 0.82244 0.83243 0.83746 0.84596 0.86116 0.86559 0.87138 0.88045 0.88784 0.90503 0.90636 0.91188 0.92987 0.95316 1.04108 1.05325 1.05750 1.10497 1.11065 1.11755 1.12411 1.14665 1.15800 1.17426 1.19419 1.20698 1.22272 1.23624 1.24570 1.24685 1.26595 1.27268 1.27696 1.28521 1.29475 1.31350 1.31968 1.33451 1.34796 1.35742 1.37337 1.38838 1.42535 1.42916 1.43935 1.46094 1.47434 1.50175 1.53710 1.55978 1.56513 1.58707 1.61660 1.65755 1.70504 1.71163 1.76981 1.80378 1.81453 1.84274 1.84947 1.86564 1.87308 1.89774 1.90312 1.95287 1.98317 2.01230 2.03148 2.05320 2.06566 2.08740 2.10460 2.14329 2.16257 2.18350 2.23249 2.24539 2.31033 2.31892 2.34390 2.39567 2.47397 2.49122 2.50266 2.50743 2.54436 2.58860 2.59238 2.68713 2.70034 2.93285 2.96595 2.97465 2.98001 2.98264 2.99055 3.00677 3.01324 3.08138 3.09918 3.11626 3.12952 3.13678 3.15616 3.19044 3.20029 3.31812 3.43578 3.48971 3.55273 3.55853 3.56375 3.62495 3.62914 3.65692 3.65891 3.66781 3.66908 3.68159 3.68494 3.69804 3.70904 3.71843 3.73619 3.75572 3.76120 3.78422 3.80626 3.83474 3.94335 4.09269 4.10258 4.23499 4.50155 4.52950 4.78022 4.79306 4.80120 4.83402 4.88101 4.94031 5.09517 5.13048 5.20040 5.21276 5.35000 5.47031 5.48233 5.49452 5.51505 5.51886 5.63196 5.78017 6.16284 6.18206 6.25638 6.27253 6.31956 6.36668 6.42098 6.46884 6.49114 14.39585 49.69581 49.70497 49.72800 49.73488 49.74520 49.76491 66.68066 66.69932 66.70425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968063 -0.401801 -0.389166 -0.436415 -0.752754 0.333258 0.583471 0.326013 0.338195 0.326415 -0.616778 0.323173 -0.470973 0.461672 0.447908 0.493397 -0.628088 0.328785 -0.608657 0.311319 -0.616593 0.345321 0.334233 1.00000 -6.63596290e-02 5.36700993e-01 -4.27234726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1687 1.3642 -1.0859 1.7517 -4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280 25.8327 -2.4551 -23.3775 -2.9650 -4.0684 -0.9280 24.1151 50.0582 1.9653 2.2521 -9.2288 -0.5789 -13.0095 -11.9331 -22.4772 19.9751 -1002.9452 -397.1448 -217.6986 -264.8052 -130.4707 33.0404 -20.0244 -19.8399 -1.1181 -227.2744 -305.6585 -120.9735 -30.8255 -7.6392 15.5557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9010335 5.744E-9 8.287E-6 18.2806561,-13.7581564,-4.5224997,-0.1465099,-5.5844576,6.9612627 C01 [X(B1F3H13O6)] 0.2416195 -0.0799734 0.6404728 -0.000019354 -0.000030418 0.000018282 0.000020482 0.000010131 -0.000007606 -0.000005145 0.000005168 -0.000013692 0.000007149 0.000004879 0.000004898 0.000003966 -0.000006879 -0.000008653 0.000007154 0.000013152 0.000006842 -0.000000515 -0.000000385 -0.000006759 0.000003038 -0.000002899 0.000001820 -0.000002638 0.000004225 -0.000001806 0.000002675 -0.000003550 -0.000000374 -0.000001537 -0.000005120 0.000023926 -0.000005465 0.000001779 -0.000002128 0.000000621 -0.000001410 -0.000009888 -0.000002830 0.000002366 -0.000002473 0.000010247 0.000000613 -0.000010677 0.000000016 -0.000011545 0.000000977 0.000000151 -0.000000617 0.000005736 -0.000000351 -0.000001603 -0.000004760 -0.000006354 0.000005596 -0.000000574 -0.000001973 0.000000263 0.000002907 -0.000004314 0.000015560 0.000005375 -0.000002419 -0.000006381 -0.000003073 -0.000002603 0.000007075 0.000001701 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,-.5109,-.3373;-1.1977,-1.1437,.0428;-.2728,.7355,-.9414;.8012,-.292,.8055;.6911,-1.3543,-1.3347;-1.588,1.6897,-.2568;1.7419,-1.0375,-1.7359;4.3693,.2206,.7455;-.6974,1.7063,3.2984;-3.3327,-.9253,.0795;2.8763,-.6904,-2.0583;2.9401,-.103,-2.8215;-2.2539,1.8329,.4535;-1.7569,1.6707,1.3383;3.3069,-.2664,-1.2574;-2.9744,1.1034,.335;-.9168,1.2109,2.5022;-.1699,.6392,2.2656;3.5678,.3076,.2187;2.8063,.1661,.7984;-3.8181,-.0897,.0653;-4.7453,-.2516,.2693;.5602,-2.3047,-1.2346; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF6 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,-.5109,-.3373;-1.1977,-1.1437,.0428;-.2728,.7355,-.9414;.8012,-.292,.8055;.6911,-1.3543,-1.3347;-1.588,1.6897,-.2568;1.7419,-1.0375,-1.7359;4.3693,.2206,.7455;-.6974,1.7063,3.2984;-3.3327,-.9253,.0795;2.8763,-.6904,-2.0583;2.9401,-.103,-2.8215;-2.2539,1.8329,.4535;-1.7569,1.6707,1.3383;3.3069,-.2664,-1.2574;-2.9744,1.1034,.335;-.9168,1.2109,2.5022;-.1699,.6392,2.2656;3.5678,.3076,.2187;2.8063,.1661,.7984;-3.8181,-.0897,.0653;-4.7453,-.2516,.2693;.5602,-2.3047,-1.2346; Optimization basicity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3891 1.4078 1.4247 1.4877 1.7632 1.1685 0.9646 0.9841 1.2293 0.9631 0.9631 0.9665 0.9652 1.0033 1.0277 1.0322 1.5073 1.6051 1.4859 0.9698 0.9674 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.6711 109.8411 109.3067 108.1442 107.4434 110.4043 116.478 120.4608 115.0892 115.133 149.7344 116.1207 107.8172 110.2181 105.7452 106.6538 108.9614 127.4748 109.2407 114.8738 127.2994 108.3053 111.7671 113.9806 109.5738 130.0294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.2635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4457 163.0799 170.096 178.8075 181.9874 176.5804 181.7036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 37.9203 -83.0476 157.7733 -176.0549 -31.0278 62.598 -152.3749 -55.1223 89.9048 9.414 -89.3545 34.1992 127.8812 -108.5651 44.4752 -71.4194 134.4301 1.3134 -101.6551 125.2282 122.1451 -21.9553 -126.5149 89.3846 55.2442 -155.7765 -55.7708 93.2085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00089 0.00089 0.00110 0.00131 0.00216 0.00277 0.00333 0.00440 0.00502 0.00821 0.00984 0.01172 0.01323 0.01992 0.02072 0.02319 0.02653 0.02771 0.02846 0.03149 0.03232 0.03513 0.03792 0.04150 0.04332 0.04481 0.04827 0.05208 0.06125 0.06216 0.07396 0.07843 0.08292 0.08692 0.09296 0.09616 0.09726 0.10354 0.11980 0.14363 0.15201 0.18743 0.23136 0.25562 0.26831 0.28614 0.29700 0.36276 0.37143 0.39763 0.41170 0.43529 0.46467 0.50817 0.51761 0.52363 0.52979 0.53056 0.53810 0.53817 0.53842 0.67366 Angle between quadratic step and forces= 77.48 degrees. 1 2 3 0.00121917 0.00000188 0.00000000 0.00000049 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62496 2.66039 2.69230 2.81140 3.33199 2.20822 1.82286 1.85968 2.32305 1.81999 1.81993 1.82636 1.82389 1.89598 1.94200 1.95060 2.84836 3.03320 2.80785 1.83269 1.82808 1.82003 1.94903 1.91709 1.90776 1.88747 1.87524 1.92692 2.03292 2.10244 2.00868 2.00945 2.61336 2.02669 1.88176 1.92367 1.84560 1.86146 1.90174 2.22485 1.90661 2.00493 2.22179 1.89028 1.95070 1.98934 1.91242 2.26944 3.05893 2.95739 2.84628 2.96874 3.12078 3.17628 3.08191 3.17133 0.66183 -1.44945 2.75366 -3.07274 -0.54154 1.09254 -2.65944 -0.96207 1.56913 0.16431 -1.55953 0.59689 2.23195 -1.89482 0.77624 -1.24650 2.34625 0.02292 -1.77422 2.18564 2.13183 -0.38319 -2.20810 1.56006 0.96419 -2.71881 -0.97338 1.62680 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00012 -0.00008 0.00018 0.00045 -0.00002 -0.00001 -0.00053 0.00001 -0.00000 0.00001 0.00002 0.00006 -0.00002 0.00004 0.00007 -0.00021 -0.00022 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00011 -0.00008 -0.00006 0.00001 0.00028 -0.00013 -0.00002 0.00022 -0.00012 -0.00036 0.00017 0.00000 0.00006 0.00004 -0.00012 -0.00001 0.00003 -0.00018 -0.00052 -0.00003 -0.00031 0.00004 0.00005 0.00058 -0.00005 -0.00014 -0.00007 0.00005 0.00023 0.00014 -0.00003 -0.00020 0.00144 0.00150 0.00156 -0.00007 0.00012 -0.00012 0.00006 0.00000 0.00019 -0.00344 -0.00031 -0.00049 -0.00048 -0.00065 0.00241 0.00249 -0.00097 0.00030 -0.00133 -0.00006 -0.00032 -0.00009 -0.00034 -0.00010 -0.00041 0.00106 -0.00046 0.00102 -0.00010 0.00010 0.00012 -0.00008 0.00018 0.00045 -0.00002 -0.00001 -0.00053 0.00001 -0.00000 0.00001 0.00002 0.00006 -0.00002 0.00004 0.00007 -0.00021 -0.00022 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00011 -0.00008 -0.00006 0.00001 0.00028 -0.00013 -0.00002 0.00022 -0.00012 -0.00036 0.00017 0.00000 0.00006 0.00004 -0.00012 -0.00001 0.00003 -0.00018 -0.00052 -0.00003 -0.00031 0.00004 0.00005 0.00058 -0.00005 -0.00014 -0.00007 0.00005 0.00023 0.00014 -0.00003 -0.00020 0.00144 0.00150 0.00156 -0.00007 0.00012 -0.00012 0.00006 0.00000 0.00019 -0.00344 -0.00031 -0.00049 -0.00048 -0.00065 0.00241 0.00249 -0.00097 0.00030 -0.00133 -0.00006 -0.00032 -0.00009 -0.00034 -0.00010 -0.00041 0.00106 -0.00046 0.00102 2.62486 2.66049 2.69242 2.81132 3.33217 2.20867 1.82284 1.85967 2.32252 1.82000 1.81993 1.82637 1.82391 1.89604 1.94198 1.95064 2.84843 3.03300 2.80763 1.83270 1.82811 1.82003 1.94905 1.91708 1.90787 1.88739 1.87518 1.92693 2.03320 2.10231 2.00866 2.00967 2.61324 2.02632 1.88194 1.92367 1.84566 1.86150 1.90162 2.22485 1.90664 2.00475 2.22128 1.89025 1.95040 1.98938 1.91248 2.27002 3.05888 2.95724 2.84621 2.96879 3.12101 3.17642 3.08188 3.17113 0.66328 -1.44796 2.75522 -3.07280 -0.54142 1.09242 -2.65938 -0.96206 1.56932 0.16086 -1.55984 0.59640 2.23147 -1.89547 0.77865 -1.24401 2.34528 0.02322 -1.77555 2.18558 2.13151 -0.38328 -2.20844 1.55995 0.96378 -2.71775 -0.97385 1.62781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003480 0.001219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.594909e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5957849472 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0217288426 0.000000 1.389071 0.000000 1.407820 2.314254 0.000000 1.424703 2.302760 2.293675 0.000000 1.487731 2.347205 2.334734 2.391876 0.000000 2.702658 2.875806 1.763214 3.280797 3.952439 0.000000 2.311160 3.437481 2.798906 2.810601 1.168539 4.551226 0.000000 4.580642 5.774662 4.965879 3.605266 4.509605 6.217119 3.826640 0.000000 4.311768 4.355696 4.370235 3.528935 5.723700 3.665111 6.230799 5.864836 0.000000 3.363477 2.146494 3.628235 4.244690 4.286640 3.161549 5.390766 7.815253 4.922584 0.000000 3.374688 4.606222 3.632810 3.558951 2.395674 5.370296 1.229307 3.304574 6.870925 6.570939 0.000000 3.886635 5.138919 3.815805 4.214921 2.972228 5.504098 1.867473 3.856192 7.345589 6.959926 0.965161 0.000000 3.332259 3.184991 2.659835 3.737903 4.693430 0.984101 5.385053 6.822832 3.245278 2.985192 6.244557 6.438210 0.000000 3.252727 3.148356 2.876563 3.268008 4.721061 1.604183 5.387692 6.323391 2.228399 3.287411 6.211171 6.520139 1.027661 0.000000 3.461383 4.769820 3.730635 3.245712 2.834004 5.365380 1.809033 2.318930 6.378162 6.804833 1.003309 1.614770 6.185132 6.011016 0.000000 3.432224 2.879477 3.010542 4.052576 4.718441 1.617452 5.578132 7.407984 3.785546 2.075834 6.570844 6.811766 1.032212 1.676574 6.623174 0.000000 3.439393 3.416419 3.535463 2.844080 4.887461 2.879596 5.485027 5.657708 0.963063 4.033574 6.229009 6.703989 2.524223 1.507287 5.844338 2.990385 0.000000 2.849482 3.029184 3.210096 1.985446 4.204447 3.078428 4.741128 4.805292 1.575949 4.150889 5.453733 6.008422 3.008456 2.107650 5.031861 3.436223 0.969819 0.000000 3.722669 4.984665 4.034709 2.890996 3.667420 5.358950 2.993889 0.963096 5.443586 7.011160 2.580467 3.131281 6.022699 5.609292 1.605102 6.591433 5.112891 4.274366 0.000000 3.121208 4.280068 3.582224 2.056847 3.366878 4.769189 3.000707 1.564807 4.571490 6.276653 2.983142 3.632286 5.338790 4.835178 2.159583 5.874564 4.225676 3.351838 0.967380 0.000000 3.841509 2.824521 3.776728 4.682550 4.887942 2.871078 5.920837 8.221454 4.839125 0.966466 7.048763 7.348943 2.508709 2.994627 7.248837 1.485851 4.005931 4.322181 7.398113 6.669775 0.000000 4.770142 3.665089 4.737501 5.572501 5.774381 3.743516 6.835405 9.139274 5.421681 1.576499 7.981171 8.284983 3.253645 3.710586 8.195655 2.230741 4.667172 5.070769 8.332030 7.581702 0.963121 0.000000 2.088268 2.463700 3.165890 2.875943 0.964616 4.639611 1.803732 4.980641 6.182049 4.334130 2.940830 3.609643 5.280919 5.271895 3.420393 5.154796 5.338963 4.631508 4.240435 3.909329 5.075985 5.884370 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2076,-.5286,-.2748;.8995,-.9508,-.9998;.0811,-.4196,1.0987;-.633,.7485,-.7415;-1.3018,-1.5258,-.4228;1.6789,.1958,1.5198;-2.3507,-1.3293,.0534;-3.9346,2.1341,-.3201;1.8167,3.2736,-.4655;2.9666,-1.4998,-.8173;-3.4517,-1.0279,.5097;-3.6197,-1.2912,1.4229;2.5286,.6109,1.2477;2.2737,1.3779,.613;-3.565,-.0362,.4083;3.0506,-.1042,.717;1.7192,2.3162,-.4281;.8485,2.0698,-.7771;-3.3062,1.508,.0551;-2.4515,1.6384,-.3787;3.5669,-1.224,-.1119;4.4717,-1.4521,-.3507;-1.3158,-1.9958,-1.265; 1.3518221 0.5200240 0.4389684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033453312 -783.901033453 1 7.815352643854e+02 -3.227268607533e+03 9.712582535896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.80D+01 8.38D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.06D+00 1.62D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.96D-02 1.66D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.44D-05 7.59D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.13D-08 2.36D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.68D-11 7.07D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.29D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.586 -2.290 63.988 -2.121 -0.296 54.892 76.730 -2.559 74.128 -2.403 -0.238 69.738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3221.600S Wed Jun 28 12:07:52 2023 -24.79883 -24.79878 -24.79384 -19.34656 -19.31548 -19.31429 -19.30037 -19.30025 -19.28580 -7.01903 -1.35602 -1.31230 -1.30978 -1.25280 -1.22372 -1.19350 -1.18988 -1.18577 -1.17207 -0.75551 -0.74994 -0.74891 -0.73775 -0.72749 -0.71482 -0.71389 -0.70206 -0.68184 -0.65781 -0.65124 -0.61195 -0.59958 -0.57259 -0.56770 -0.56411 -0.56079 -0.55087 -0.54793 -0.53917 -0.53196 -0.52201 -0.51454 -0.50307 -0.49465 -0.49362 -0.48006 -0.14374 -0.12418 -0.11464 -0.09602 -0.08766 -0.06762 -0.04333 -0.03959 -0.03309 -0.01427 -0.00666 -0.00257 0.00309 0.01146 0.01219 0.01667 0.02560 0.03369 0.03552 0.04858 0.05040 0.05612 0.06403 0.06487 0.07389 0.07778 0.08725 0.08932 0.09478 0.10062 0.10371 0.11337 0.12645 0.13131 0.13207 0.13899 0.14430 0.14846 0.15865 0.16880 0.18110 0.18893 0.19326 0.20411 0.21409 0.22061 0.23223 0.25323 0.25533 0.27282 0.29446 0.30454 0.32476 0.33940 0.34631 0.35780 0.36283 0.36691 0.36888 0.37699 0.38851 0.39254 0.40748 0.41283 0.41756 0.42968 0.43949 0.44826 0.46431 0.48044 0.49562 0.50969 0.52244 0.61266 0.73766 0.76726 0.77939 0.80368 0.81360 0.82244 0.83243 0.83746 0.84596 0.86116 0.86559 0.87138 0.88045 0.88784 0.90503 0.90636 0.91188 0.92987 0.95316 1.04108 1.05325 1.05750 1.10497 1.11065 1.11755 1.12411 1.14665 1.15800 1.17426 1.19419 1.20698 1.22272 1.23624 1.24570 1.24685 1.26595 1.27268 1.27696 1.28521 1.29475 1.31350 1.31968 1.33451 1.34796 1.35742 1.37337 1.38838 1.42535 1.42916 1.43935 1.46094 1.47434 1.50175 1.53710 1.55978 1.56513 1.58707 1.61660 1.65755 1.70504 1.71163 1.76981 1.80378 1.81453 1.84274 1.84947 1.86564 1.87308 1.89774 1.90312 1.95287 1.98317 2.01230 2.03148 2.05320 2.06566 2.08740 2.10460 2.14329 2.16257 2.18350 2.23249 2.24539 2.31033 2.31892 2.34390 2.39567 2.47397 2.49122 2.50266 2.50743 2.54436 2.58860 2.59238 2.68713 2.70034 2.93285 2.96595 2.97465 2.98001 2.98264 2.99055 3.00677 3.01324 3.08138 3.09918 3.11626 3.12952 3.13678 3.15616 3.19044 3.20029 3.31812 3.43578 3.48971 3.55273 3.55853 3.56375 3.62495 3.62914 3.65692 3.65891 3.66781 3.66908 3.68159 3.68494 3.69804 3.70904 3.71843 3.73619 3.75572 3.76120 3.78422 3.80626 3.83474 3.94335 4.09269 4.10258 4.23499 4.50155 4.52950 4.78022 4.79306 4.80120 4.83402 4.88101 4.94031 5.09517 5.13048 5.20040 5.21276 5.35000 5.47031 5.48233 5.49452 5.51505 5.51886 5.63196 5.78017 6.16284 6.18206 6.25638 6.27253 6.31956 6.36668 6.42098 6.46884 6.49114 14.39585 49.69581 49.70497 49.72800 49.73488 49.74520 49.76491 66.68066 66.69932 66.70425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968063 -0.401801 -0.389166 -0.436415 -0.752753 0.333258 0.583471 0.326013 0.338195 0.326415 -0.616779 0.323174 -0.470973 0.461672 0.447908 0.493397 -0.628088 0.328785 -0.608657 0.311319 -0.616593 0.345321 0.334233 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.968063 -0.401801 -0.389166 -0.436415 0.164951 0.154303 0.817355 0.038893 0.028676 0.055143 1.00000 -6.63593791e-02 5.36700910e-01 -4.27234270e-01 6.95858802e+01 -2.28956269e+00 6.39882001e+01 -2.12148206e+00 -2.96290068e-01 5.48920179e+01 -2.0148 -0.3600 0.0001 0.0009 0.0010 6.3378 16.5622 37.4883 41.6407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5957849472 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0217288426 0.000000 1.389071 0.000000 1.407820 2.314254 0.000000 1.424703 2.302760 2.293675 0.000000 1.487731 2.347205 2.334734 2.391876 0.000000 2.702658 2.875806 1.763214 3.280797 3.952439 0.000000 2.311160 3.437481 2.798906 2.810601 1.168539 4.551226 0.000000 4.580642 5.774662 4.965879 3.605266 4.509605 6.217119 3.826640 0.000000 4.311768 4.355696 4.370235 3.528935 5.723700 3.665111 6.230799 5.864836 0.000000 3.363477 2.146494 3.628235 4.244690 4.286640 3.161549 5.390766 7.815253 4.922584 0.000000 3.374688 4.606222 3.632810 3.558951 2.395674 5.370296 1.229307 3.304574 6.870925 6.570939 0.000000 3.886635 5.138919 3.815805 4.214921 2.972228 5.504098 1.867473 3.856192 7.345589 6.959926 0.965161 0.000000 3.332259 3.184991 2.659835 3.737903 4.693430 0.984101 5.385053 6.822832 3.245278 2.985192 6.244557 6.438210 0.000000 3.252727 3.148356 2.876563 3.268008 4.721061 1.604183 5.387692 6.323391 2.228399 3.287411 6.211171 6.520139 1.027661 0.000000 3.461383 4.769820 3.730635 3.245712 2.834004 5.365380 1.809033 2.318930 6.378162 6.804833 1.003309 1.614770 6.185132 6.011016 0.000000 3.432224 2.879477 3.010542 4.052576 4.718441 1.617452 5.578132 7.407984 3.785546 2.075834 6.570844 6.811766 1.032212 1.676574 6.623174 0.000000 3.439393 3.416419 3.535463 2.844080 4.887461 2.879596 5.485027 5.657708 0.963063 4.033574 6.229009 6.703989 2.524223 1.507287 5.844338 2.990385 0.000000 2.849482 3.029184 3.210096 1.985446 4.204447 3.078428 4.741128 4.805292 1.575949 4.150889 5.453733 6.008422 3.008456 2.107650 5.031861 3.436223 0.969819 0.000000 3.722669 4.984665 4.034709 2.890996 3.667420 5.358950 2.993889 0.963096 5.443586 7.011160 2.580467 3.131281 6.022699 5.609292 1.605102 6.591433 5.112891 4.274366 0.000000 3.121208 4.280068 3.582224 2.056847 3.366878 4.769189 3.000707 1.564807 4.571490 6.276653 2.983142 3.632286 5.338790 4.835178 2.159583 5.874564 4.225676 3.351838 0.967380 0.000000 3.841509 2.824521 3.776728 4.682550 4.887942 2.871078 5.920837 8.221454 4.839125 0.966466 7.048763 7.348943 2.508709 2.994627 7.248837 1.485851 4.005931 4.322181 7.398113 6.669775 0.000000 4.770142 3.665089 4.737501 5.572501 5.774381 3.743516 6.835405 9.139274 5.421681 1.576499 7.981171 8.284983 3.253645 3.710586 8.195655 2.230741 4.667172 5.070769 8.332030 7.581702 0.963121 0.000000 2.088268 2.463700 3.165890 2.875943 0.964616 4.639611 1.803732 4.980641 6.182049 4.334130 2.940830 3.609643 5.280919 5.271895 3.420393 5.154796 5.338963 4.631508 4.240435 3.909329 5.075985 5.884370 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2076,-.5286,-.2748;.8995,-.9508,-.9998;.0811,-.4196,1.0987;-.633,.7485,-.7415;-1.3018,-1.5258,-.4228;1.6789,.1958,1.5198;-2.3507,-1.3293,.0534;-3.9346,2.1341,-.3201;1.8167,3.2736,-.4655;2.9666,-1.4998,-.8173;-3.4517,-1.0279,.5097;-3.6197,-1.2912,1.4229;2.5286,.6109,1.2477;2.2737,1.3779,.613;-3.565,-.0362,.4083;3.0506,-.1042,.717;1.7192,2.3162,-.4281;.8485,2.0698,-.7771;-3.3062,1.508,.0551;-2.4515,1.6384,-.3787;3.5669,-1.224,-.1119;4.4717,-1.4521,-.3507;-1.3158,-1.9958,-1.265; 1.3518221 0.5200240 0.4389684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033453318 -783.901033453 1 7.815352637881e+02 -3.227268609069e+03 9.712582557233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT40.100S Wed Jun 28 12:07:57 2023 -24.79883 -24.79878 -24.79384 -19.34656 -19.31548 -19.31428 -19.30037 -19.30025 -19.28580 -7.01903 -1.35602 -1.31230 -1.30978 -1.25280 -1.22372 -1.19350 -1.18988 -1.18577 -1.17207 -0.75551 -0.74994 -0.74891 -0.73775 -0.72749 -0.71482 -0.71389 -0.70206 -0.68184 -0.65781 -0.65124 -0.61195 -0.59958 -0.57259 -0.56770 -0.56411 -0.56079 -0.55087 -0.54793 -0.53917 -0.53196 -0.52201 -0.51454 -0.50307 -0.49465 -0.49362 -0.48006 -0.14374 -0.12418 -0.11464 -0.09602 -0.08766 -0.06762 -0.04333 -0.03959 -0.03309 -0.01427 -0.00666 -0.00257 0.00309 0.01146 0.01219 0.01667 0.02560 0.03369 0.03552 0.04858 0.05040 0.05612 0.06403 0.06487 0.07389 0.07778 0.08725 0.08932 0.09478 0.10062 0.10371 0.11337 0.12645 0.13131 0.13207 0.13899 0.14430 0.14846 0.15865 0.16880 0.18110 0.18893 0.19326 0.20411 0.21409 0.22061 0.23223 0.25323 0.25533 0.27282 0.29446 0.30454 0.32476 0.33940 0.34631 0.35780 0.36283 0.36691 0.36888 0.37699 0.38851 0.39254 0.40748 0.41283 0.41756 0.42968 0.43949 0.44826 0.46431 0.48044 0.49562 0.50969 0.52244 0.61266 0.73766 0.76726 0.77939 0.80368 0.81360 0.82244 0.83243 0.83746 0.84596 0.86116 0.86559 0.87138 0.88045 0.88784 0.90503 0.90636 0.91188 0.92987 0.95316 1.04108 1.05325 1.05750 1.10497 1.11065 1.11755 1.12411 1.14665 1.15800 1.17426 1.19419 1.20698 1.22272 1.23624 1.24570 1.24685 1.26595 1.27268 1.27696 1.28521 1.29475 1.31350 1.31968 1.33451 1.34796 1.35742 1.37337 1.38838 1.42535 1.42916 1.43935 1.46094 1.47434 1.50175 1.53710 1.55978 1.56513 1.58707 1.61660 1.65755 1.70504 1.71163 1.76981 1.80378 1.81453 1.84274 1.84947 1.86564 1.87308 1.89774 1.90312 1.95287 1.98317 2.01230 2.03148 2.05320 2.06566 2.08740 2.10460 2.14329 2.16257 2.18350 2.23249 2.24539 2.31033 2.31892 2.34390 2.39567 2.47397 2.49122 2.50266 2.50743 2.54436 2.58860 2.59238 2.68713 2.70034 2.93285 2.96595 2.97465 2.98001 2.98264 2.99055 3.00677 3.01324 3.08138 3.09918 3.11626 3.12952 3.13678 3.15616 3.19044 3.20029 3.31812 3.43578 3.48971 3.55273 3.55853 3.56375 3.62495 3.62914 3.65692 3.65891 3.66781 3.66908 3.68159 3.68494 3.69804 3.70904 3.71843 3.73619 3.75572 3.76120 3.78422 3.80626 3.83474 3.94335 4.09269 4.10258 4.23499 4.50155 4.52950 4.78022 4.79306 4.80120 4.83402 4.88101 4.94031 5.09517 5.13048 5.20040 5.21276 5.35000 5.47031 5.48233 5.49452 5.51505 5.51887 5.63196 5.78017 6.16284 6.18206 6.25638 6.27253 6.31956 6.36668 6.42098 6.46884 6.49114 14.39585 49.69581 49.70497 49.72800 49.73488 49.74520 49.76491 66.68066 66.69932 66.70425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968063 -0.401801 -0.389166 -0.436415 -0.752754 0.333258 0.583471 0.326013 0.338195 0.326415 -0.616778 0.323173 -0.470973 0.461672 0.447908 0.493397 -0.628088 0.328785 -0.608657 0.311319 -0.616594 0.345321 0.334233 1.00000 -0.1687 1.3642 -1.0859 1.7517 -4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280 25.8327 -2.4551 -23.3775 -2.9650 -4.0684 -0.9280 24.1151 50.0582 1.9653 2.2521 -9.2288 -0.5789 -13.0095 -11.9331 -22.4772 19.9751 -1002.9451 -397.1447 -217.6986 -264.8052 -130.4707 33.0404 -20.0244 -19.8399 -1.1181 -227.2744 -305.6585 -120.9735 -30.8255 -7.6392 15.5557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010335 RMSD=2.002e-09 Dipole=0.2416197,-0.0799734,0.6404729 Quadrupole=18.2806569,-13.758157,-4.5224998,-0.1465118,-5.5844591,6.9612637 PG=C01[X(B1F3H13O6)] 0 -0.0210202543 -0.5108638179 -0.3372564122 0 -1.1977094447 -1.143712129 0.0427755349 0 -0.2727853198 0.7355422082 -0.9414454397 0 0.801166181 -0.2919704333 0.8054917424 0 0.691088185 -1.3542592205 -1.3347173601 0 -1.5880065285 1.689691053 -0.256816135 0 1.7419054806 -1.0375194294 -1.7358940175 0 4.3693114108 0.2205556014 0.7454679813 0 -0.6973795359 1.7063200263 3.298397504 0 -3.3327463405 -0.9252975672 0.0795062341 0 2.8762676634 -0.6904317582 -2.0583025399 0 2.940120048 -0.1030149652 -2.8214537338 0 -2.2538509925 1.8328635355 0.4535405475 0 -1.7569311089 1.6707046842 1.3383351208 0 3.3068580262 -0.2664398982 -1.2573959843 0 -2.9744203015 1.103353832 0.3349740214 0 -0.9167772309 1.2108869116 2.5022179629 0 -0.1699472729 0.6392344027 2.2655574184 0 3.5677643833 0.3075650044 0.2186794218 0 2.806347932 0.166085 0.7983789861 0 -3.8180855413 -0.0896533621 0.0653171256 0 -4.7453308533 -0.2515513105 0.269295686 0 0.5602084207 -2.3046955904 -1.2345882028 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,-.5109,-.3373;-1.1977,-1.1437,.0428;-.2728,.7355,-.9414;.8012,-.292,.8055;.6911,-1.3543,-1.3347;-1.588,1.6897,-.2568;1.7419,-1.0375,-1.7359;4.3693,.2206,.7455;-.6974,1.7063,3.2984;-3.3327,-.9253,.0795;2.8763,-.6904,-2.0583;2.9401,-.103,-2.8215;-2.2539,1.8329,.4535;-1.7569,1.6707,1.3383;3.3069,-.2664,-1.2574;-2.9744,1.1034,.335;-.9168,1.2109,2.5022;-.1699,.6392,2.2656;3.5678,.3076,.2187;2.8063,.1661,.7984;-3.8181,-.0897,.0653;-4.7453,-.2516,.2693;.5602,-2.3047,-1.2346; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5957849472 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0217288426 0.000000 1.389071 0.000000 1.407820 2.314254 0.000000 1.424703 2.302760 2.293675 0.000000 1.487731 2.347205 2.334734 2.391876 0.000000 2.702658 2.875806 1.763214 3.280797 3.952439 0.000000 2.311160 3.437481 2.798906 2.810601 1.168539 4.551226 0.000000 4.580642 5.774662 4.965879 3.605266 4.509605 6.217119 3.826640 0.000000 4.311768 4.355696 4.370235 3.528935 5.723700 3.665111 6.230799 5.864836 0.000000 3.363477 2.146494 3.628235 4.244690 4.286640 3.161549 5.390766 7.815253 4.922584 0.000000 3.374688 4.606222 3.632810 3.558951 2.395674 5.370296 1.229307 3.304574 6.870925 6.570939 0.000000 3.886635 5.138919 3.815805 4.214921 2.972228 5.504098 1.867473 3.856192 7.345589 6.959926 0.965161 0.000000 3.332259 3.184991 2.659835 3.737903 4.693430 0.984101 5.385053 6.822832 3.245278 2.985192 6.244557 6.438210 0.000000 3.252727 3.148356 2.876563 3.268008 4.721061 1.604183 5.387692 6.323391 2.228399 3.287411 6.211171 6.520139 1.027661 0.000000 3.461383 4.769820 3.730635 3.245712 2.834004 5.365380 1.809033 2.318930 6.378162 6.804833 1.003309 1.614770 6.185132 6.011016 0.000000 3.432224 2.879477 3.010542 4.052576 4.718441 1.617452 5.578132 7.407984 3.785546 2.075834 6.570844 6.811766 1.032212 1.676574 6.623174 0.000000 3.439393 3.416419 3.535463 2.844080 4.887461 2.879596 5.485027 5.657708 0.963063 4.033574 6.229009 6.703989 2.524223 1.507287 5.844338 2.990385 0.000000 2.849482 3.029184 3.210096 1.985446 4.204447 3.078428 4.741128 4.805292 1.575949 4.150889 5.453733 6.008422 3.008456 2.107650 5.031861 3.436223 0.969819 0.000000 3.722669 4.984665 4.034709 2.890996 3.667420 5.358950 2.993889 0.963096 5.443586 7.011160 2.580467 3.131281 6.022699 5.609292 1.605102 6.591433 5.112891 4.274366 0.000000 3.121208 4.280068 3.582224 2.056847 3.366878 4.769189 3.000707 1.564807 4.571490 6.276653 2.983142 3.632286 5.338790 4.835178 2.159583 5.874564 4.225676 3.351838 0.967380 0.000000 3.841509 2.824521 3.776728 4.682550 4.887942 2.871078 5.920837 8.221454 4.839125 0.966466 7.048763 7.348943 2.508709 2.994627 7.248837 1.485851 4.005931 4.322181 7.398113 6.669775 0.000000 4.770142 3.665089 4.737501 5.572501 5.774381 3.743516 6.835405 9.139274 5.421681 1.576499 7.981171 8.284983 3.253645 3.710586 8.195655 2.230741 4.667172 5.070769 8.332030 7.581702 0.963121 0.000000 2.088268 2.463700 3.165890 2.875943 0.964616 4.639611 1.803732 4.980641 6.182049 4.334130 2.940830 3.609643 5.280919 5.271895 3.420393 5.154796 5.338963 4.631508 4.240435 3.909329 5.075985 5.884370 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2076,-.5286,-.2748;.8995,-.9508,-.9998;.0811,-.4196,1.0987;-.633,.7485,-.7415;-1.3018,-1.5258,-.4228;1.6789,.1958,1.5198;-2.3507,-1.3293,.0534;-3.9346,2.1341,-.3201;1.8167,3.2736,-.4655;2.9666,-1.4998,-.8173;-3.4517,-1.0279,.5097;-3.6197,-1.2912,1.4229;2.5286,.6109,1.2477;2.2737,1.3779,.613;-3.565,-.0362,.4083;3.0506,-.1042,.717;1.7192,2.3162,-.4281;.8485,2.0698,-.7771;-3.3062,1.508,.0551;-2.4515,1.6384,-.3787;3.5669,-1.224,-.1119;4.4717,-1.4521,-.3507;-1.3158,-1.9958,-1.265; 1.3518221 0.5200240 0.4389684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033453318 -783.901033453 1 7.815352637881e+02 -3.227268609069e+03 9.712582557233e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT958.900S Wed Jun 28 12:10:14 2023 -24.79883 -24.79878 -24.79384 -19.34656 -19.31548 -19.31428 -19.30037 -19.30025 -19.28580 -7.01903 -1.35602 -1.31230 -1.30978 -1.25280 -1.22372 -1.19350 -1.18988 -1.18577 -1.17207 -0.75551 -0.74994 -0.74891 -0.73775 -0.72749 -0.71482 -0.71389 -0.70206 -0.68184 -0.65781 -0.65124 -0.61195 -0.59958 -0.57259 -0.56770 -0.56411 -0.56079 -0.55087 -0.54793 -0.53917 -0.53196 -0.52201 -0.51454 -0.50307 -0.49465 -0.49362 -0.48006 -0.14374 -0.12418 -0.11464 -0.09602 -0.08766 -0.06762 -0.04333 -0.03959 -0.03309 -0.01427 -0.00666 -0.00257 0.00309 0.01146 0.01219 0.01667 0.02560 0.03369 0.03552 0.04858 0.05040 0.05612 0.06403 0.06487 0.07389 0.07778 0.08725 0.08932 0.09478 0.10062 0.10371 0.11337 0.12645 0.13131 0.13207 0.13899 0.14430 0.14846 0.15865 0.16880 0.18110 0.18893 0.19326 0.20411 0.21409 0.22061 0.23223 0.25323 0.25533 0.27282 0.29446 0.30454 0.32476 0.33940 0.34631 0.35780 0.36283 0.36691 0.36888 0.37699 0.38851 0.39254 0.40748 0.41283 0.41756 0.42968 0.43949 0.44826 0.46431 0.48044 0.49562 0.50969 0.52244 0.61266 0.73766 0.76726 0.77939 0.80368 0.81360 0.82244 0.83243 0.83746 0.84596 0.86116 0.86559 0.87138 0.88045 0.88784 0.90503 0.90636 0.91188 0.92987 0.95316 1.04108 1.05325 1.05750 1.10497 1.11065 1.11755 1.12411 1.14665 1.15800 1.17426 1.19419 1.20698 1.22272 1.23624 1.24570 1.24685 1.26595 1.27268 1.27696 1.28521 1.29475 1.31350 1.31968 1.33451 1.34796 1.35742 1.37337 1.38838 1.42535 1.42916 1.43935 1.46094 1.47434 1.50175 1.53710 1.55978 1.56513 1.58707 1.61660 1.65755 1.70504 1.71163 1.76981 1.80378 1.81453 1.84274 1.84947 1.86564 1.87308 1.89774 1.90312 1.95287 1.98317 2.01230 2.03148 2.05320 2.06566 2.08740 2.10460 2.14329 2.16257 2.18350 2.23249 2.24539 2.31033 2.31892 2.34390 2.39567 2.47397 2.49122 2.50266 2.50743 2.54436 2.58860 2.59238 2.68713 2.70034 2.93285 2.96595 2.97465 2.98001 2.98264 2.99055 3.00677 3.01324 3.08138 3.09918 3.11626 3.12952 3.13678 3.15616 3.19044 3.20029 3.31812 3.43578 3.48971 3.55273 3.55853 3.56375 3.62495 3.62914 3.65692 3.65891 3.66781 3.66908 3.68159 3.68494 3.69804 3.70904 3.71843 3.73619 3.75572 3.76120 3.78422 3.80626 3.83474 3.94335 4.09269 4.10258 4.23499 4.50155 4.52950 4.78022 4.79306 4.80120 4.83402 4.88101 4.94031 5.09517 5.13048 5.20040 5.21276 5.35000 5.47031 5.48233 5.49452 5.51505 5.51887 5.63196 5.78017 6.16284 6.18206 6.25638 6.27253 6.31956 6.36668 6.42098 6.46884 6.49114 14.39585 49.69581 49.70497 49.72800 49.73488 49.74520 49.76491 66.68066 66.69932 66.70425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968063 -0.401801 -0.389166 -0.436415 -0.752754 0.333258 0.583471 0.326013 0.338195 0.326415 -0.616778 0.323173 -0.470973 0.461672 0.447908 0.493397 -0.628088 0.328785 -0.608657 0.311319 -0.616594 0.345321 0.334233 1.00000 -0.1687 1.3642 -1.0859 1.7517 -4.9967 -33.2845 -54.2069 -2.9650 -4.0684 -0.9280 25.8327 -2.4551 -23.3775 -2.9650 -4.0684 -0.9280 24.1151 50.0582 1.9653 2.2521 -9.2288 -0.5789 -13.0095 -11.9331 -22.4772 19.9751 -1002.9451 -397.1447 -217.6986 -264.8052 -130.4707 33.0404 -20.0244 -19.8399 -1.1181 -227.2744 -305.6585 -120.9735 -30.8255 -7.6392 15.5557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010335 RMSD=2.002e-09 Dipole=0.2416197,-0.0799734,0.6404729 Quadrupole=18.2806569,-13.758157,-4.5224998,-0.1465118,-5.5844591,6.9612637 PG=C01 [X(B1F3H13O6)] 0 -0.0210202543 -0.5108638179 -0.3372564122 0 -1.1977094447 -1.143712129 0.0427755349 0 -0.2727853198 0.7355422082 -0.9414454397 0 0.801166181 -0.2919704333 0.8054917424 0 0.691088185 -1.3542592205 -1.3347173601 0 -1.5880065285 1.689691053 -0.256816135 0 1.7419054806 -1.0375194294 -1.7358940175 0 4.3693114108 0.2205556014 0.7454679813 0 -0.6973795359 1.7063200263 3.298397504 0 -3.3327463405 -0.9252975672 0.0795062341 0 2.8762676634 -0.6904317582 -2.0583025399 0 2.940120048 -0.1030149652 -2.8214537338 0 -2.2538509925 1.8328635355 0.4535405475 0 -1.7569311089 1.6707046842 1.3383351208 0 3.3068580262 -0.2664398982 -1.2573959843 0 -2.9744203015 1.103353832 0.3349740214 0 -0.9167772309 1.2108869116 2.5022179629 0 -0.1699472729 0.6392344027 2.2655574184 0 3.5677643833 0.3075650044 0.2186794218 0 2.806347932 0.166085 0.7983789861 0 -3.8180855413 -0.0896533621 0.0653171256 0 -4.7453308533 -0.2515513105 0.269295686 0 0.5602084207 -2.3046955904 -1.2345882028 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,-.5109,-.3373;-1.1977,-1.1437,.0428;-.2728,.7355,-.9414;.8012,-.292,.8055;.6911,-1.3543,-1.3347;-1.588,1.6897,-.2568;1.7419,-1.0375,-1.7359;4.3693,.2206,.7455;-.6974,1.7063,3.2984;-3.3327,-.9253,.0795;2.8763,-.6904,-2.0583;2.9401,-.103,-2.8215;-2.2539,1.8329,.4535;-1.7569,1.6707,1.3383;3.3069,-.2664,-1.2574;-2.9744,1.1034,.335;-.9168,1.2109,2.5022;-.1699,.6392,2.2656;3.5678,.3076,.2187;2.8063,.1661,.7984;-3.8181,-.0897,.0653;-4.7453,-.2516,.2693;.5602,-2.3047,-1.2346; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 690.5957849472 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0217288426 0.000000 1.389071 0.000000 1.407820 2.314254 0.000000 1.424703 2.302760 2.293675 0.000000 1.487731 2.347205 2.334734 2.391876 0.000000 2.702658 2.875806 1.763214 3.280797 3.952439 0.000000 2.311160 3.437481 2.798906 2.810601 1.168539 4.551226 0.000000 4.580642 5.774662 4.965879 3.605266 4.509605 6.217119 3.826640 0.000000 4.311768 4.355696 4.370235 3.528935 5.723700 3.665111 6.230799 5.864836 0.000000 3.363477 2.146494 3.628235 4.244690 4.286640 3.161549 5.390766 7.815253 4.922584 0.000000 3.374688 4.606222 3.632810 3.558951 2.395674 5.370296 1.229307 3.304574 6.870925 6.570939 0.000000 3.886635 5.138919 3.815805 4.214921 2.972228 5.504098 1.867473 3.856192 7.345589 6.959926 0.965161 0.000000 3.332259 3.184991 2.659835 3.737903 4.693430 0.984101 5.385053 6.822832 3.245278 2.985192 6.244557 6.438210 0.000000 3.252727 3.148356 2.876563 3.268008 4.721061 1.604183 5.387692 6.323391 2.228399 3.287411 6.211171 6.520139 1.027661 0.000000 3.461383 4.769820 3.730635 3.245712 2.834004 5.365380 1.809033 2.318930 6.378162 6.804833 1.003309 1.614770 6.185132 6.011016 0.000000 3.432224 2.879477 3.010542 4.052576 4.718441 1.617452 5.578132 7.407984 3.785546 2.075834 6.570844 6.811766 1.032212 1.676574 6.623174 0.000000 3.439393 3.416419 3.535463 2.844080 4.887461 2.879596 5.485027 5.657708 0.963063 4.033574 6.229009 6.703989 2.524223 1.507287 5.844338 2.990385 0.000000 2.849482 3.029184 3.210096 1.985446 4.204447 3.078428 4.741128 4.805292 1.575949 4.150889 5.453733 6.008422 3.008456 2.107650 5.031861 3.436223 0.969819 0.000000 3.722669 4.984665 4.034709 2.890996 3.667420 5.358950 2.993889 0.963096 5.443586 7.011160 2.580467 3.131281 6.022699 5.609292 1.605102 6.591433 5.112891 4.274366 0.000000 3.121208 4.280068 3.582224 2.056847 3.366878 4.769189 3.000707 1.564807 4.571490 6.276653 2.983142 3.632286 5.338790 4.835178 2.159583 5.874564 4.225676 3.351838 0.967380 0.000000 3.841509 2.824521 3.776728 4.682550 4.887942 2.871078 5.920837 8.221454 4.839125 0.966466 7.048763 7.348943 2.508709 2.994627 7.248837 1.485851 4.005931 4.322181 7.398113 6.669775 0.000000 4.770142 3.665089 4.737501 5.572501 5.774381 3.743516 6.835405 9.139274 5.421681 1.576499 7.981171 8.284983 3.253645 3.710586 8.195655 2.230741 4.667172 5.070769 8.332030 7.581702 0.963121 0.000000 2.088268 2.463700 3.165890 2.875943 0.964616 4.639611 1.803732 4.980641 6.182049 4.334130 2.940830 3.609643 5.280919 5.271895 3.420393 5.154796 5.338963 4.631508 4.240435 3.909329 5.075985 5.884370 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2076,-.5286,-.2748;.8995,-.9508,-.9998;.0811,-.4196,1.0987;-.633,.7485,-.7415;-1.3018,-1.5258,-.4228;1.6789,.1958,1.5198;-2.3507,-1.3293,.0534;-3.9346,2.1341,-.3201;1.8167,3.2736,-.4655;2.9666,-1.4998,-.8173;-3.4517,-1.0279,.5097;-3.6197,-1.2912,1.4229;2.5286,.6109,1.2477;2.2737,1.3779,.613;-3.565,-.0362,.4083;3.0506,-.1042,.717;1.7192,2.3162,-.4281;.8485,2.0698,-.7771;-3.3062,1.508,.0551;-2.4515,1.6384,-.3787;3.5669,-1.224,-.1119;4.4717,-1.4521,-.3507;-1.3158,-1.9958,-1.265; 1.3518221 0.5200240 0.4389684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.18D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906423293571 -783.942752148734 -0.036328855163 -783.942919453004 -0.000167304270 -783.943146131985 -0.000226678981 -783.943157109993 -0.000010978009 -783.943158103231 -0.000000993238 -783.943158152410 -0.000000049178 -783.943158161997 -0.000000009588 -783.943158162066 -0.000000000068 -783.943158162 9 7.814130783342e+02 -3.227425764309e+03 9.714954717080e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1048.900S Wed Jun 28 12:12:26 2023 -24.79626 -24.79574 -24.79074 -19.34556 -19.31377 -19.31308 -19.29957 -19.29921 -19.28497 -7.00763 -1.35110 -1.30824 -1.30557 -1.25076 -1.22154 -1.19099 -1.18804 -1.18386 -1.17014 -0.75218 -0.74796 -0.74623 -0.73493 -0.72569 -0.71251 -0.71197 -0.69966 -0.67816 -0.65396 -0.64738 -0.61105 -0.59796 -0.57047 -0.56552 -0.56283 -0.55969 -0.54968 -0.54678 -0.53833 -0.53088 -0.52050 -0.51424 -0.50228 -0.49446 -0.49386 -0.48016 -0.14350 -0.12405 -0.11445 -0.09645 -0.08813 -0.06896 -0.04450 -0.04071 -0.03411 -0.01755 -0.00835 -0.00434 0.00090 0.01044 0.01117 0.01567 0.02125 0.03244 0.03458 0.04480 0.04730 0.05332 0.05801 0.06074 0.06923 0.07520 0.07910 0.08382 0.09117 0.09671 0.09834 0.10678 0.11962 0.12143 0.12681 0.13553 0.13969 0.14107 0.15227 0.15943 0.17641 0.17817 0.18449 0.19641 0.20046 0.21066 0.21792 0.23568 0.24144 0.25094 0.26289 0.27599 0.28465 0.29569 0.30865 0.32107 0.32884 0.33599 0.35013 0.35396 0.35574 0.36335 0.36653 0.37562 0.38035 0.39187 0.39542 0.40359 0.40789 0.41708 0.42140 0.44962 0.45878 0.46522 0.47842 0.48518 0.49953 0.50531 0.52291 0.52837 0.54103 0.55326 0.56823 0.58434 0.59169 0.60235 0.61882 0.62055 0.65017 0.65716 0.65952 0.66643 0.69192 0.69904 0.71528 0.71944 0.73158 0.73832 0.74696 0.76484 0.76973 0.78448 0.80086 0.80743 0.81651 0.83192 0.83984 0.85309 0.85829 0.86859 0.88048 0.89601 0.90196 0.91709 0.92525 0.93440 0.94687 0.94736 0.95437 0.96811 0.97125 0.98563 0.99082 0.99649 1.00681 1.00830 1.01890 1.03194 1.03400 1.04927 1.05863 1.06630 1.07722 1.08186 1.10038 1.11261 1.12448 1.12830 1.14207 1.15606 1.15796 1.16376 1.16942 1.18502 1.20089 1.20433 1.21761 1.23052 1.24428 1.24874 1.26940 1.27433 1.28126 1.28813 1.29808 1.31050 1.31685 1.33117 1.34131 1.34463 1.35033 1.36456 1.37749 1.38692 1.41134 1.42156 1.43225 1.44294 1.46739 1.48121 1.48667 1.48985 1.51597 1.52683 1.53693 1.54500 1.56070 1.56702 1.58750 1.59156 1.61265 1.63314 1.63792 1.65891 1.67520 1.72576 1.73399 1.75602 1.80053 1.82715 1.86429 1.88472 1.91099 1.93610 1.96898 2.01871 2.03136 2.05511 2.06948 2.09857 2.12030 2.14613 2.17656 2.19414 2.34229 2.40605 2.46300 2.50914 2.55279 2.56791 2.57926 2.59293 2.61020 2.62292 2.64900 2.65657 2.65987 2.68537 2.71519 2.75455 2.80231 2.81182 2.84161 2.85784 2.96595 2.97684 2.99067 3.00512 3.01230 3.04248 3.04790 3.08332 3.11475 3.12414 3.13918 3.15505 3.18075 3.18490 3.19839 3.21512 3.22589 3.24294 3.24988 3.25585 3.26194 3.27462 3.28121 3.28824 3.32001 3.33087 3.34342 3.37006 3.37301 3.39438 3.40966 3.44703 3.60779 3.61858 3.63154 3.63714 3.66243 3.73266 3.80177 3.80921 3.81766 3.82659 3.85587 3.89131 3.90577 3.90898 3.93301 3.95235 3.96977 3.97904 3.98548 4.09155 4.09485 4.13960 4.15499 4.16713 4.18371 4.18973 4.19851 4.31736 4.42115 4.44446 4.46376 4.47806 4.49517 4.50842 4.51903 4.55387 4.56321 4.57470 4.60103 4.60864 4.62496 4.62983 4.64139 4.65329 4.68901 4.69775 4.70710 4.73380 4.74804 4.78389 4.82763 4.84208 4.84924 4.86730 4.88292 4.89147 4.91448 4.92882 4.93556 4.95315 4.96016 4.97577 4.98020 5.02924 5.04986 5.05476 5.05773 5.06772 5.07300 5.09452 5.10646 5.12177 5.13573 5.13747 5.14456 5.15566 5.18279 5.22092 5.23801 5.24835 5.27224 5.28509 5.29445 5.30204 5.30954 5.32078 5.34718 5.35854 5.37760 5.38206 5.43362 5.43904 5.45372 5.45546 5.47832 5.53747 5.56110 5.59609 5.60830 5.62131 5.64444 5.66237 5.66848 5.67685 5.72433 5.76381 6.00687 6.28450 6.32226 6.33476 6.38760 6.44031 6.45927 6.50248 6.50412 6.51008 6.51719 6.53513 6.54843 6.55624 6.56706 6.59959 6.63068 6.64817 6.65513 6.72631 6.73225 6.74223 6.79440 6.81086 6.84936 6.87001 6.87745 6.88595 6.88888 6.89956 6.92131 6.93795 6.95629 7.00058 7.03068 7.08281 7.21428 7.23411 7.25840 7.31692 7.32028 7.53494 7.90111 7.93200 14.18473 14.19583 14.20351 14.20837 14.21519 14.22066 14.22686 14.24384 14.24831 14.25632 14.26005 14.28689 14.29001 14.29705 14.32170 14.32554 14.34736 14.43040 14.53018 14.53651 14.54308 14.55029 14.62419 14.67810 14.78296 14.80355 14.81747 14.90644 14.91073 14.92283 15.87531 19.20042 19.21045 19.21555 19.23721 19.25073 19.26070 19.27871 19.28611 19.32771 19.36369 19.38653 19.40106 19.45980 19.49348 19.51728 49.80827 49.82989 49.85828 49.87300 49.89241 49.98825 66.83754 66.92826 66.93538 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.149663 -0.340255 -0.402314 -0.489050 -0.890137 0.319262 0.668633 0.269504 0.273224 0.306375 -0.637784 0.259251 -0.550301 0.531998 0.486207 0.550701 -0.569756 0.314566 -0.578197 0.334641 -0.549379 0.276927 0.266221 1.00000 -0.1478 1.2823 -0.9177 1.5838 -4.2723 -33.2888 -53.7761 -2.6029 -3.8649 -0.8774 26.1734 -2.8430 -23.3303 -2.6029 -3.8649 -0.8774 22.9122 48.6343 2.4972 2.2838 -9.2056 1.1287 -12.3507 -11.6530 -21.6667 19.0903 -990.5331 -400.3977 -216.1932 -257.5054 -125.0906 34.4309 -19.2770 -18.6091 -0.6662 -224.9694 -303.8053 -120.8241 -29.9807 -7.7116 15.9833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9431582 RMSD=8.173e-09 Dipole=0.2227235,-0.0408238,0.580512 Quadrupole=18.3139144,-13.6814952,-4.6324192,-0.4674504,-5.825865,6.9459704 PG=C01 [X(B1F3H13O6)] 0 -0.0210202543 -0.5108638179 -0.3372564122 0 -1.1977094447 -1.143712129 0.0427755349 0 -0.2727853198 0.7355422082 -0.9414454397 0 0.801166181 -0.2919704333 0.8054917424 0 0.691088185 -1.3542592205 -1.3347173601 0 -1.5880065285 1.689691053 -0.256816135 0 1.7419054806 -1.0375194294 -1.7358940175 0 4.3693114108 0.2205556014 0.7454679813 0 -0.6973795359 1.7063200263 3.298397504 0 -3.3327463405 -0.9252975672 0.0795062341 0 2.8762676634 -0.6904317582 -2.0583025399 0 2.940120048 -0.1030149652 -2.8214537338 0 -2.2538509925 1.8328635355 0.4535405475 0 -1.7569311089 1.6707046842 1.3383351208 0 3.3068580262 -0.2664398982 -1.2573959843 0 -2.9744203015 1.103353832 0.3349740214 0 -0.9167772309 1.2108869116 2.5022179629 0 -0.1699472729 0.6392344027 2.2655574184 0 3.5677643833 0.3075650044 0.2186794218 0 2.806347932 0.166085 0.7983789861 0 -3.8180855413 -0.0896533621 0.0653171256 0 -4.7453308533 -0.2515513105 0.269295686 0 0.5602084207 -2.3046955904 -1.2345882028