Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF85 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3947,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5394;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141333/Gau-6043.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141333/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF85 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 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 1.394 1.4288 1.3912 1.4613 1.6538 1.3704 0.9652 0.988 1.075 0.9653 0.965 0.9649 0.9691 1.0387 1.0404 1.0354 1.4644 1.472 1.4874 0.9649 0.9651 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 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 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.0684 110.1441 107.9418 107.8026 108.687 113.1292 117.8447 121.5785 113.556 109.3938 108.0611 108.351 107.5363 107.1202 106.4312 108.9904 109.2558 104.8448 108.6593 106.6668 104.7056 108.2138 108.4065 104.6759 104.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 4 1 1 22 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7122 178.1332 178.3738 177.0843 174.9913 177.6749 179.2453 179.3167 180.2893 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 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 45.8506 -73.7334 163.3013 -49.2887 176.8277 -167.4544 58.662 72.8473 -61.0363 80.8061 -33.8114 -90.3235 26.47 46.0971 162.8905 4.0366 115.9417 120.442 -127.6529 118.632 -127.0268 -127.028 -12.6868 -99.3309 11.6406 146.1114 -102.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.3733371550 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 58 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00071 0.00133 0.00147 0.00428 0.00706 0.00983 0.01208 0.01705 0.02183 0.02285 0.02797 0.02956 0.03141 0.03474 0.04074 0.04105 0.04391 0.04780 0.04987 0.05325 0.05795 0.05935 0.06526 0.07064 0.07911 0.08582 0.09574 0.10597 0.11068 0.11525 0.11864 0.12479 0.13116 0.13684 0.14495 0.15026 0.15290 0.15728 0.16327 0.17292 0.18602 0.21568 0.25419 0.32098 0.34382 0.38647 0.39521 0.40334 0.41222 0.43298 0.45497 0.49476 0.53527 0.54170 0.54330 0.54396 0.54523 0.54619 0.55051 0.60467 0.72161 0.94772 -2.48431278e-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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70491 2.71137 2.65307 2.73583 3.23336 2.72611 1.82506 1.86396 1.99265 1.83710 1.82785 1.82725 1.83418 1.95603 1.94565 1.94943 2.86614 2.84388 2.87274 1.82796 1.82728 1.83939 1.88549 1.90075 1.87638 1.88738 1.93073 1.98084 2.08615 2.04436 1.96374 1.94054 1.89775 1.85444 1.89703 1.89268 1.83931 1.91350 1.94220 1.83935 1.94029 1.75840 1.84416 1.94937 1.94654 1.84295 1.75616 2.89551 3.05401 3.14556 2.98478 2.99542 3.14424 3.09414 3.10592 3.11851 3.15010 0.97073 -1.08391 3.02014 -0.87076 3.13143 -2.92576 1.07643 1.23240 -1.04859 1.42093 -0.57384 -1.68221 0.35365 0.62694 2.66280 0.15189 2.08038 2.16234 -2.19235 2.53861 -1.69238 -1.73955 0.31265 -1.89033 0.03674 2.39310 -1.96302 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00010 0.00011 -0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00000 0.00005 -0.00002 0.00002 0.00004 -0.00015 -0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00008 0.00004 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00000 -0.00008 -0.00003 0.00007 -0.00008 0.00000 -0.00005 -0.00003 -0.00002 -0.00011 0.00001 -0.00009 0.00006 0.00003 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00014 -0.00013 -0.00016 -0.00013 -0.00025 -0.00011 -0.00023 -0.00013 -0.00025 -0.00002 -0.00006 0.00038 0.00036 0.00052 0.00050 -0.00033 -0.00038 -0.00032 -0.00037 0.00009 0.00003 0.00019 0.00013 0.00018 0.00009 0.00009 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00006 0.00007 -0.00006 -0.00015 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00013 0.00013 -0.00000 0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00000 -0.00014 -0.00006 -0.00001 -0.00002 0.00004 -0.00001 -0.00012 -0.00006 -0.00001 -0.00004 0.00008 0.00001 -0.00002 -0.00007 0.00005 -0.00010 0.00003 0.00003 -0.00005 -0.00008 0.00004 0.00003 0.00002 0.00003 -0.00018 0.00004 -0.00017 0.00002 -0.00019 -0.00010 0.00006 -0.00005 -0.00003 0.00012 0.00015 0.00014 0.00009 0.00013 0.00009 -0.00012 -0.00019 -0.00022 -0.00029 -0.00004 -0.00006 0.00006 0.00004 0.00001 0.00002 -0.00005 -0.00001 0.00008 0.00007 -0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00007 0.00011 -0.00021 -0.00021 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00021 0.00017 0.00005 0.00008 0.00001 -0.00005 0.00005 0.00001 0.00005 -0.00014 -0.00014 -0.00004 0.00005 -0.00004 -0.00001 -0.00017 -0.00008 -0.00003 -0.00015 0.00009 -0.00008 0.00004 -0.00004 0.00008 -0.00011 0.00004 0.00008 -0.00005 -0.00012 -0.00010 -0.00010 -0.00014 -0.00010 -0.00043 -0.00007 -0.00040 -0.00011 -0.00044 -0.00012 0.00000 0.00033 0.00033 0.00065 0.00065 -0.00018 -0.00028 -0.00019 -0.00029 -0.00004 -0.00017 -0.00004 -0.00017 0.00014 0.00003 0.00015 0.00004 2.70492 2.71140 2.65302 2.73581 3.23343 2.72618 1.82506 1.86395 1.99260 1.83711 1.82784 1.82726 1.83417 1.95609 1.94562 1.94950 2.86625 2.84368 2.87253 1.82795 1.82729 1.83940 1.88546 1.90075 1.87635 1.88738 1.93075 1.98087 2.08594 2.04453 1.96379 1.94062 1.89776 1.85438 1.89709 1.89269 1.83936 1.91337 1.94206 1.83931 1.94034 1.75835 1.84415 1.94921 1.94645 1.84292 1.75601 2.89560 3.05393 3.14560 2.98473 2.99550 3.14413 3.09419 3.10600 3.11847 3.14999 0.97063 -1.08401 3.02000 -0.87087 3.13099 -2.92583 1.07603 1.23230 -1.04903 1.42081 -0.57384 -1.68189 0.35399 0.62758 2.66345 0.15170 2.08010 2.16215 -2.19264 2.53857 -1.69254 -1.73959 0.31248 -1.89019 0.03677 2.39325 -1.96298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.000846 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.240089e-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 1.4314 1.4348 1.4039 1.4477 1.711 1.4426 0.9658 0.9864 1.0545 0.9722 0.9673 0.9669 0.9706 1.0351 1.0296 1.0316 1.5167 1.5049 1.5202 0.9673 0.967 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 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 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0304 108.905 107.5087 108.1386 110.6228 113.494 119.5278 117.1333 112.5141 111.1849 108.7333 106.2513 108.6921 108.4425 105.3847 109.6356 111.2797 105.3869 111.1706 100.7488 105.6628 111.691 111.5283 105.5932 100.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 4 1 1 22 8 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9817 180.2273 171.0151 171.6249 180.1517 177.2814 177.9562 178.6777 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 55.6188 -62.1034 173.0413 -49.8911 179.4176 -167.6336 61.6751 70.6116 -60.0798 81.4135 -32.8789 -96.3837 20.2628 35.9208 152.5672 8.7025 119.197 123.8931 -125.6125 145.4516 -96.9661 -99.6688 17.9135 -108.3077 2.105 137.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193664968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3948,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5395;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; 0.000000 1.393980 0.000000 1.428807 2.299141 0.000000 1.391187 2.283482 2.278673 0.000000 1.461254 2.309419 2.348326 2.380698 0.000000 2.642731 2.871977 1.653824 3.115587 3.880484 0.000000 2.471992 2.811660 3.637604 3.089745 1.370447 5.046501 0.000000 3.689949 2.707307 4.918864 4.128539 3.772691 5.539032 3.098650 0.000000 5.429449 5.815568 4.677433 4.983730 6.747710 3.489453 7.852848 8.184399 0.000000 4.672334 3.697308 4.481943 5.248242 5.817465 3.397360 6.451276 5.183455 5.408851 0.000000 3.448500 3.540229 4.681343 3.920056 2.445045 6.021661 1.075048 2.926738 8.784323 7.086949 0.000000 3.859729 4.125933 5.134906 4.015170 2.911647 6.497804 1.655571 3.471559 8.989815 7.743232 0.969112 0.000000 3.502625 3.502373 2.638156 3.811344 4.811180 0.987983 5.913746 6.034037 2.972571 2.976544 6.847012 7.321871 0.000000 3.835413 4.002635 3.078648 3.767032 5.210334 1.632075 6.301048 6.468306 2.001949 3.659576 7.229680 7.585979 1.040380 0.000000 3.587636 3.291452 4.902936 4.033492 2.940361 6.033978 1.713960 1.978286 8.782799 6.613630 1.038665 1.620058 6.762622 7.161860 0.000000 3.584856 3.182323 3.061846 3.938688 4.927955 1.620733 5.859956 5.461065 3.594205 2.012420 6.696159 7.216651 1.035361 1.689795 6.458636 0.000000 4.634247 4.970934 4.052907 4.126440 5.998113 2.933976 7.034253 7.265361 0.965014 4.853293 7.931370 8.128952 2.504404 1.464399 7.889009 3.010294 0.000000 5.065641 5.202288 4.681773 4.472950 6.483476 3.511947 7.401046 7.261855 1.529541 4.759446 8.223709 8.404955 2.963610 1.994931 8.071221 3.170321 0.964936 0.000000 4.202982 3.440052 5.507829 4.580648 3.989404 6.308122 3.011268 0.965271 8.951338 6.140248 2.510394 2.959992 6.871415 7.281225 1.472015 6.358245 8.024488 8.046011 0.000000 4.856533 4.001202 6.069249 5.403505 4.538485 6.851260 3.541619 1.528451 9.661713 6.400337 2.959746 3.526177 7.402577 7.907089 1.996586 6.845389 8.752537 8.780607 0.965110 0.000000 4.112067 3.214137 4.025411 4.490249 5.379237 2.933176 6.024168 4.837462 4.767269 0.964886 6.681501 7.249035 2.522002 3.031511 6.224242 1.487439 4.111536 3.970163 5.793892 6.189514 0.000000 3.507650 2.421111 3.709650 3.959767 4.686885 3.006844 5.194638 3.873729 5.265725 1.528145 5.788227 6.368577 2.905183 3.440754 5.285688 1.969711 4.501967 4.409204 4.829644 5.232653 0.965496 0.000000 2.048001 3.172854 2.584800 2.655566 0.965237 4.220659 1.920497 4.672269 6.844979 6.567786 2.916691 3.172100 5.188624 5.496554 3.619342 5.471937 6.163241 6.741185 4.806059 5.368886 6.103300 5.484164 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:-.3876,-.7742,-.2047;-.5166,.612,-.2759;.6961,-1.1856,-1.0401;-.091,-1.1615,1.0981;-1.6222,-1.3679,-.7131;2.111,-.3347,-.945;-2.8521,-.9535,-.2729;-2.6667,2.0219,.5719;4.8916,-1.0849,1.0253;2.1327,3.0595,-1.0886;-3.8239,-.6121,.0349;-4.0954,-1.1333,.8054;2.9237,.2055,-.791;3.3929,-.1809,.0534;-3.7415,.3774,.3397;2.6013,1.1679,-.5866;4.0126,-.7555,1.2493;4.1687,-.0479,1.8865;-3.584,1.7816,.7522;-4.1036,2.332,.1535;2.0671,2.5238,-.2888;1.1193,2.3929,-.1592;-1.6016,-2.3324,-.7456; 1.2411826 0.4196990 0.3620429 -24.65577 -24.64645 -24.64297 -19.18551 -19.18450 -19.15996 -19.15957 -19.15784 -19.13655 -6.85867 -1.20875 -1.16536 -1.15946 -1.09054 -1.08924 -1.04998 -1.04726 -1.04255 -1.02169 -0.59789 -0.58570 -0.58466 -0.58077 -0.57601 -0.55913 -0.55887 -0.55752 -0.53664 -0.51008 -0.50475 -0.45788 -0.44982 -0.43245 -0.42761 -0.42471 -0.41856 -0.40877 -0.40306 -0.39533 -0.39239 -0.37521 -0.37062 -0.35977 -0.35589 -0.35181 -0.33541 -0.00987 0.00897 0.01742 0.03124 0.05006 0.06119 0.08166 0.08740 0.10604 0.11108 0.11559 0.12475 0.13548 0.13805 0.14017 0.14681 0.15041 0.15656 0.16559 0.16647 0.17442 0.17958 0.19008 0.19331 0.19712 0.19951 0.20590 0.21642 0.22232 0.22687 0.23633 0.24818 0.25063 0.27127 0.27178 0.27642 0.28028 0.28546 0.28795 0.29448 0.30201 0.31143 0.32921 0.33214 0.33940 0.34569 0.34803 0.36276 0.37931 0.38481 0.40474 0.40669 0.43091 0.43906 0.47636 0.48406 0.48733 0.49061 0.49412 0.49928 0.51084 0.51643 0.53137 0.53752 0.54391 0.56339 0.57755 0.58416 0.60945 0.61137 0.64474 0.67134 0.67207 0.74932 0.88425 0.90081 0.91779 0.92066 0.93740 0.94586 0.95064 0.97775 0.98119 0.99236 1.00057 1.01280 1.01540 1.02538 1.03683 1.05399 1.05933 1.08353 1.10828 1.14365 1.16962 1.17680 1.21365 1.23716 1.24955 1.25516 1.28002 1.29067 1.29412 1.31209 1.32354 1.35011 1.35243 1.36366 1.39101 1.40293 1.41310 1.41758 1.41944 1.44507 1.44987 1.45470 1.46482 1.47679 1.49722 1.53621 1.54672 1.57599 1.59430 1.61204 1.62884 1.63283 1.64636 1.65822 1.66731 1.68026 1.70453 1.72313 1.80703 1.84111 1.86192 1.87280 1.91430 1.93593 1.95739 1.96400 1.98496 1.99898 2.01883 2.02382 2.04536 2.05717 2.06079 2.13842 2.16419 2.23416 2.25463 2.28669 2.32059 2.32762 2.34666 2.38307 2.46384 2.55554 2.55860 2.57837 2.60095 2.61547 2.63344 2.66188 2.66565 2.75494 2.76468 2.76866 2.81221 2.82326 3.08710 3.10508 3.11935 3.13771 3.15280 3.16121 3.18308 3.19830 3.26098 3.26649 3.27473 3.27919 3.28027 3.28447 3.29669 3.30566 3.46390 3.48704 3.50409 3.63608 3.68628 3.69770 3.76927 3.77442 3.79765 3.80728 3.81388 3.82211 3.83624 3.84434 3.86111 3.86723 3.87576 3.88168 3.88888 3.91589 3.92670 3.96266 3.99788 4.09692 4.23483 4.26202 4.38279 4.64236 4.66951 4.94248 4.94681 4.95955 5.00121 5.08914 5.12347 5.26199 5.33656 5.35865 5.38232 5.52595 5.57945 5.58136 5.59071 5.68087 5.72433 5.79952 5.86751 6.28414 6.29926 6.36674 6.41349 6.42043 6.49698 6.53180 6.58534 6.61738 14.55909 49.83727 49.83902 49.86482 49.88164 49.89547 49.92861 66.82786 66.83484 66.84111 1-A. 0.3083 4.7209 0.4908 4.7563 25.0744 -35.1688 -60.3185 2.3132 3.6361 -6.7219 48.5454 -11.6978 -36.8475 2.3132 3.6361 -6.7219 78.8892 33.1949 6.3485 -34.8355 -0.8692 65.9271 24.0411 10.4104 -28.4325 3.4945 -752.8873 -475.7261 -256.4563 -184.1611 196.5326 7.5354 -61.3145 37.3031 -14.6175 -299.3334 -369.0139 -147.1269 -100.2706 -31.0378 46.4581 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:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; 0.000000 1.431376 0.000000 1.434797 2.319230 0.000000 1.403942 2.306965 2.298676 0.000000 1.447736 2.321994 2.370196 2.384858 0.000000 2.721409 3.030660 1.711019 3.083794 3.978696 0.000000 2.466171 2.772411 3.692812 3.051648 1.442597 5.160874 0.000000 3.026617 1.959089 4.224513 3.401786 3.363062 4.881893 2.855842 0.000000 5.826739 6.128861 5.115190 5.342591 7.174680 3.649387 8.219341 7.547205 0.000000 4.352274 3.304137 4.291965 4.812748 5.522375 3.450092 6.044209 4.083216 5.343549 0.000000 3.382631 3.397542 4.679941 3.810831 2.494061 6.058796 1.054464 2.822035 9.024205 6.519816 0.000000 3.856007 4.060272 5.186500 3.975443 2.989749 6.563715 1.646625 3.427181 9.296860 7.200448 0.970606 0.000000 3.536270 3.580226 2.678465 3.744168 4.867589 0.986364 5.959435 5.276140 3.033072 3.056600 6.795356 7.305265 0.000000 3.969665 4.177792 3.212601 3.815654 5.341708 1.635702 6.413187 5.764219 2.073833 3.717975 7.241313 7.639552 1.029592 0.000000 3.398614 3.025770 4.759016 3.764715 2.914133 5.919904 1.671582 1.937928 8.772512 5.884478 1.035085 1.630162 6.542291 6.993872 0.000000 3.477693 3.126978 2.976149 3.713748 4.850865 1.605304 5.751686 4.605176 3.560955 2.079603 6.477311 7.028155 1.031595 1.684658 6.081676 0.000000 4.941428 5.317235 4.326671 4.388872 6.283059 2.998986 7.301518 6.732575 0.967256 4.955138 8.102508 8.349781 2.545909 1.516695 7.874449 3.068174 0.000000 5.049609 5.320716 4.699990 4.305863 6.417227 3.491574 7.282385 6.500293 1.538764 4.950067 7.994268 8.181980 3.042385 2.072619 7.688220 3.287328 0.967313 0.000000 3.732919 2.850883 5.030123 3.991552 3.795336 5.801578 2.920951 0.972150 8.396319 4.983419 2.532306 3.022700 6.221493 6.668340 1.504918 5.559970 7.560692 7.272089 0.000000 4.427686 3.382835 5.628907 4.853871 4.424371 6.355500 3.530048 1.545201 9.043427 5.118238 3.048362 3.636178 6.730438 7.264434 2.067718 6.003024 8.248767 7.982077 0.966955 0.000000 3.718084 2.809258 3.742446 3.980856 5.001644 2.891497 5.555453 3.708489 4.727987 0.966940 6.072329 6.666675 2.545197 3.070078 5.466221 1.520187 4.227830 4.150174 4.629180 4.939662 0.000000 2.949304 1.877018 3.229303 3.357379 4.142429 2.847005 4.610979 2.809280 5.263297 1.545446 5.110838 5.732575 2.837398 3.434867 4.516546 1.950342 4.626760 4.552295 3.758709 4.105964 0.973366 0.000000 2.024708 3.185793 2.618818 2.638000 0.965781 4.285891 2.005190 4.261385 7.306655 6.296133 3.013351 3.283177 5.230459 5.603672 3.622132 5.379250 6.409849 6.597460 4.634718 5.306055 5.725613 4.926339 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:-.4743,-.8193,-.2286;-.665,.5744,-.4931;.623,-1.2777,-1.0314;-.126,-.9825,1.1217;-1.6959,-1.5036,-.5963;2.1397,-.4946,-.9126;-2.9314,-.9677,-.0792;-2.0362,1.715,.3173;5.1794,-.3538,1.1019;1.587,2.9032,-1.1432;-3.8045,-.4835,.2602;-4.1006,-.9125,1.079;2.8765,.1525,-.8059;3.4234,-.1109,.0257;-3.5299,.4907,.4766;2.4197,1.0635,-.6461;4.2398,-.5457,1.2277;3.9817,-.056,2.0209;-2.9149,1.8437,.7128;-3.3427,2.5286,.1809;1.5573,2.2902,-.396;.6691,1.8927,-.4188;-1.6426,-2.4574,-.4542; 1.3020409 0.4487388 0.3910224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 1.21280099e-01 1.85733162e+00 1.93082541e-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 0.003371871 -0.005172227 -0.005579156 -0.001913129 -0.005549209 0.008309494 -0.007408575 0.001240119 -0.004312078 0.004861095 0.008388286 0.002502680 0.000211963 -0.000249131 -0.001940107 -0.000488255 -0.000082918 0.000175654 -0.000632796 0.000525907 0.000308380 -0.002915292 0.002240384 0.000934329 -0.001703817 0.001996690 -0.001506598 -0.002283343 -0.002032612 0.000882237 0.001951295 -0.000580870 0.000949124 0.001255822 0.000168335 -0.000540880 0.000744538 0.000137071 -0.000686415 -0.000513602 -0.002585695 -0.000073802 0.000084930 0.000375009 -0.002243906 -0.000648246 0.001153200 -0.001681281 0.000378976 0.001027451 -0.000521435 0.001159683 0.000741521 0.002854395 0.000670494 -0.000350944 0.001077982 0.000825613 -0.002751652 0.000927516 -0.000656273 0.000929393 0.001199588 0.004347549 -0.000676805 -0.000894737 -0.000700500 0.001108697 -0.000140982 0.008388286 0.002577261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016945583423 -784.016946696973 -0.000001113550 -784.016946701208 -0.000000004235 -784.016946707301 -0.000000006092 -784.016946707476 -0.000000000176 -784.016946707 5 7.814087794792e+02 -3.185203261129e+03 9.502146458674e+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) PT24333.900S Wed Jun 28 14:00:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.047578 -0.478171 -0.484157 -0.432394 -0.853397 0.401260 0.625222 0.345305 0.348155 0.338242 -0.664245 0.364167 -0.682765 0.559460 0.546185 0.533147 -0.632416 0.341007 -0.626860 0.342743 -0.628682 0.350925 0.339689 1.00000 -24.66039 -24.65820 -24.64586 -19.19620 -19.19352 -19.15711 -19.15410 -19.15150 -19.13845 -6.86792 -1.21008 -1.17006 -1.16135 -1.09754 -1.09645 -1.04378 -1.04096 -1.03705 -1.02426 -0.60060 -0.59626 -0.59035 -0.58317 -0.58204 -0.55775 -0.55638 -0.55314 -0.53652 -0.51164 -0.50823 -0.45416 -0.44710 -0.43561 -0.43291 -0.42650 -0.41750 -0.41323 -0.40655 -0.39907 -0.39850 -0.38077 -0.37518 -0.35593 -0.35287 -0.34908 -0.33797 -0.00959 0.01000 0.01920 0.03099 0.05292 0.06431 0.07852 0.09063 0.11047 0.11070 0.11809 0.12510 0.13314 0.13938 0.14052 0.14979 0.15318 0.16252 0.16400 0.17016 0.17322 0.18271 0.18827 0.19709 0.20076 0.20806 0.21019 0.21807 0.22472 0.23090 0.24042 0.24456 0.24943 0.25842 0.26654 0.26979 0.28042 0.28186 0.29333 0.29971 0.30552 0.31240 0.32397 0.33034 0.33583 0.34557 0.35149 0.36118 0.36871 0.38712 0.41178 0.42236 0.43434 0.46310 0.47419 0.47947 0.48720 0.49114 0.49394 0.50753 0.50952 0.51757 0.53082 0.53666 0.55126 0.56331 0.57701 0.58689 0.61028 0.63726 0.64790 0.67068 0.69076 0.75045 0.88867 0.91117 0.92327 0.93250 0.94814 0.95083 0.95971 0.97391 0.98861 0.99184 1.00425 1.02498 1.02891 1.03487 1.03827 1.05957 1.07661 1.09812 1.11226 1.14808 1.16901 1.19223 1.20435 1.22295 1.24521 1.25827 1.28330 1.29097 1.29803 1.30873 1.33480 1.35078 1.36400 1.37082 1.38859 1.39656 1.40860 1.41262 1.42255 1.43074 1.43307 1.44512 1.45975 1.46741 1.47804 1.48471 1.52699 1.57578 1.58430 1.58855 1.60614 1.61734 1.63980 1.65855 1.67336 1.69301 1.72464 1.73941 1.79495 1.83644 1.85307 1.87800 1.90157 1.93519 1.96404 1.97919 1.99315 2.00303 2.04258 2.04562 2.05120 2.08965 2.14211 2.15614 2.19474 2.21422 2.24739 2.26757 2.28640 2.35662 2.37688 2.40667 2.44020 2.53701 2.56032 2.56395 2.61719 2.63063 2.64664 2.68630 2.70656 2.73337 2.75475 2.76340 2.80030 2.81027 3.09104 3.10593 3.11485 3.11954 3.13633 3.15272 3.19183 3.19502 3.22014 3.24855 3.25162 3.27758 3.27808 3.28403 3.31740 3.31923 3.48404 3.48700 3.50247 3.64910 3.68697 3.70042 3.76554 3.78274 3.79873 3.80354 3.81140 3.82460 3.82797 3.83345 3.84942 3.85482 3.87327 3.87659 3.89229 3.90102 3.91018 3.94969 3.95931 4.08249 4.20235 4.22999 4.35611 4.63871 4.65800 4.94291 4.94811 4.95867 5.00524 5.09585 5.10623 5.26203 5.33110 5.34770 5.37223 5.52104 5.58250 5.59853 5.60934 5.65334 5.67580 5.74814 5.77504 6.29036 6.30747 6.36364 6.41170 6.42957 6.53610 6.55455 6.61121 6.64367 14.53053 49.83085 49.83334 49.86597 49.87730 49.89057 49.92858 66.81760 66.83391 66.83755 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 1.046963 -0.513497 -0.474331 -0.431089 -0.803380 0.396540 0.583597 0.352418 0.347643 0.342862 -0.605472 0.370393 -0.666496 0.586056 0.531020 0.527447 -0.650291 0.340952 -0.655423 0.344400 -0.666625 0.355062 0.341251 1.00000 5.58134837e-03 1.53892444e+00 5.23278803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0142 3.9116 1.3300 4.1315 17.8755 -40.9250 -58.0137 8.1111 1.6017 -8.7334 44.8966 -13.9039 -30.9926 8.1111 1.6017 -8.7334 83.5783 21.8458 12.5076 -41.6882 15.9857 83.2765 22.0103 9.5076 -26.5541 13.3930 -691.6385 -449.4229 -246.1802 35.6093 120.8440 15.3373 -67.8089 42.1823 -20.0775 -356.3847 -301.4143 -146.4421 -48.7865 -28.9884 41.9998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0169467 9.432E-9 1.912E-5 15.5473229,0.5306462,-16.0779691,-21.7987982,-15.1818066,-0.1239308 C01 [X(B1F3H13O6)] 0.012661 -0.315426 1.5945176 0.000006342 0.000031749 -0.000002803 -0.000002271 -0.000001636 -0.000009727 0.000028612 0.000019779 -0.000008451 0.000006101 -0.000007071 0.000022894 0.000042516 0.000018223 0.000022896 0.000014399 0.000013276 -0.000012352 0.000014553 0.000007438 0.000024998 -0.000017426 -0.000020230 0.000003243 0.000002563 -0.000008890 0.000001499 -0.000029758 -0.000021419 -0.000046454 0.000014657 0.000016185 0.000019769 0.000009705 0.000004129 0.000035032 -0.000011224 0.000007902 -0.000052625 0.000004577 -0.000012583 -0.000003037 -0.000004065 -0.000011937 0.000018183 0.000000841 -0.000017427 0.000002788 -0.000003350 0.000014171 0.000009551 -0.000010891 -0.000011723 0.000019545 -0.000022882 -0.000006790 0.000006122 -0.000023300 -0.000024821 -0.000010926 -0.000026678 -0.000007566 -0.000028975 -0.000018537 -0.000014365 -0.000025235 0.000025518 0.000033608 0.000014064 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:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF85 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; Optimization basicity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF85/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 1.4314 1.4348 1.4039 1.4477 1.711 1.4426 0.9658 0.9864 1.0545 0.9722 0.9673 0.9669 0.9706 1.0351 1.0296 1.0316 1.5167 1.5049 1.5202 0.9673 0.967 0.9734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 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 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0304 108.905 107.5087 108.1386 110.6228 113.494 119.5278 117.1333 112.5141 111.1849 108.7333 106.2513 108.6921 108.4425 105.3847 109.6356 111.2797 105.3869 111.1706 100.7488 105.6628 111.691 111.5283 105.5932 100.6205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 4 1 1 22 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.9002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9817 180.2273 171.0151 171.6249 180.1517 177.2814 177.9562 178.6777 180.4876 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 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 55.6188 -62.1034 173.0413 -49.8911 179.4176 -167.6336 61.6751 70.6116 -60.0798 81.4135 -32.8789 -96.3837 20.2628 35.9208 152.5672 8.7025 119.197 123.8931 -125.6125 145.4516 -96.9661 -99.6688 17.9135 -108.3077 2.105 137.1144 -112.4729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00065 0.00085 0.00161 0.00223 0.00512 0.00760 0.00878 0.00959 0.01087 0.01233 0.01539 0.01721 0.01912 0.01949 0.02064 0.02294 0.02601 0.02631 0.02710 0.02942 0.03352 0.03642 0.03807 0.03888 0.04088 0.04331 0.04796 0.04878 0.05251 0.05552 0.07226 0.07623 0.07894 0.08290 0.08420 0.08863 0.08947 0.09457 0.09953 0.10542 0.13529 0.16479 0.18770 0.24822 0.25730 0.29122 0.30958 0.34326 0.34915 0.36049 0.38964 0.44226 0.48700 0.49676 0.50828 0.52007 0.52099 0.52146 0.52263 0.52495 0.65234 0.90493 Angle between quadratic step and forces= 74.84 degrees. 1 2 0.00076925 0.00000073 0.00000046 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70491 2.71137 2.65307 2.73583 3.23336 2.72611 1.82506 1.86396 1.99265 1.83710 1.82785 1.82725 1.83418 1.95603 1.94565 1.94943 2.86614 2.84388 2.87274 1.82796 1.82728 1.83939 1.88549 1.90075 1.87638 1.88738 1.93073 1.98084 2.08615 2.04436 1.96374 1.94054 1.89775 1.85444 1.89703 1.89268 1.83931 1.91350 1.94220 1.83935 1.94029 1.75840 1.84416 1.94937 1.94654 1.84295 1.75616 2.89551 3.05401 3.14556 2.98478 2.99542 3.14424 3.09414 3.10592 3.11851 3.15010 0.97073 -1.08391 3.02014 -0.87076 3.13143 -2.92576 1.07643 1.23240 -1.04859 1.42093 -0.57384 -1.68221 0.35365 0.62694 2.66280 0.15189 2.08038 2.16234 -2.19235 2.53861 -1.69238 -1.73955 0.31265 -1.89033 0.03674 2.39310 -1.96302 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00005 -0.00000 0.00005 -0.00004 -0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00015 0.00028 0.00071 -0.00019 -0.00090 -0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00008 0.00004 0.00004 0.00003 -0.00024 0.00024 0.00009 0.00051 0.00005 -0.00017 0.00007 -0.00015 -0.00001 -0.00030 -0.00026 -0.00004 -0.00011 0.00017 -0.00003 -0.00064 -0.00019 0.00000 -0.00012 0.00053 -0.00022 -0.00003 -0.00006 0.00007 -0.00007 -0.00008 0.00006 -0.00015 -0.00017 -0.00118 -0.00114 -0.00124 -0.00095 -0.00204 -0.00096 -0.00206 -0.00106 -0.00216 0.00014 0.00044 0.00116 0.00114 0.00214 0.00213 -0.00041 -0.00058 -0.00041 -0.00058 0.00041 0.00011 0.00014 -0.00016 0.00013 0.00003 0.00043 0.00033 0.00007 -0.00005 -0.00005 -0.00000 0.00005 -0.00004 -0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00015 0.00028 0.00071 -0.00019 -0.00090 -0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00008 0.00004 0.00004 0.00003 -0.00024 0.00024 0.00009 0.00051 0.00005 -0.00017 0.00007 -0.00015 -0.00001 -0.00030 -0.00026 -0.00004 -0.00011 0.00017 -0.00003 -0.00064 -0.00019 0.00000 -0.00012 0.00053 -0.00022 -0.00003 -0.00006 0.00007 -0.00007 -0.00008 0.00006 -0.00015 -0.00017 -0.00118 -0.00114 -0.00124 -0.00095 -0.00204 -0.00096 -0.00206 -0.00106 -0.00216 0.00014 0.00044 0.00116 0.00114 0.00214 0.00213 -0.00041 -0.00058 -0.00041 -0.00058 0.00041 0.00011 0.00014 -0.00016 0.00013 0.00003 0.00043 0.00033 2.70498 2.71132 2.65302 2.73582 3.23341 2.72607 1.82506 1.86396 1.99261 1.83710 1.82783 1.82726 1.83417 1.95608 1.94550 1.94971 2.86685 2.84369 2.87183 1.82796 1.82729 1.83941 1.88552 1.90069 1.87630 1.88742 1.93077 1.98088 2.08592 2.04460 1.96383 1.94105 1.89781 1.85426 1.89710 1.89253 1.83930 1.91320 1.94194 1.83931 1.94018 1.75856 1.84414 1.94874 1.94634 1.84295 1.75604 2.89603 3.05379 3.14553 2.98471 2.99549 3.14417 3.09407 3.10598 3.11836 3.14993 0.96955 -1.08505 3.01890 -0.87171 3.12938 -2.92672 1.07438 1.23134 -1.05075 1.42108 -0.57340 -1.68105 0.35480 0.62908 2.66493 0.15148 2.07980 2.16194 -2.19293 2.53902 -1.69227 -1.73941 0.31249 -1.89020 0.03677 2.39353 -1.96269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.003414 0.000769 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.212165e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 669.5717222400 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) -0.0205878468 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431376 0.000000 1.434797 2.319230 0.000000 1.403942 2.306965 2.298676 0.000000 1.447736 2.321994 2.370196 2.384858 0.000000 2.721409 3.030660 1.711019 3.083794 3.978696 0.000000 2.466171 2.772411 3.692812 3.051648 1.442597 5.160874 0.000000 3.026617 1.959089 4.224513 3.401786 3.363062 4.881893 2.855842 0.000000 5.826739 6.128861 5.115190 5.342591 7.174680 3.649387 8.219341 7.547205 0.000000 4.352274 3.304137 4.291965 4.812748 5.522375 3.450092 6.044209 4.083216 5.343549 0.000000 3.382631 3.397542 4.679941 3.810831 2.494061 6.058796 1.054464 2.822035 9.024205 6.519816 0.000000 3.856007 4.060272 5.186500 3.975443 2.989749 6.563715 1.646625 3.427181 9.296860 7.200448 0.970606 0.000000 3.536270 3.580226 2.678465 3.744168 4.867589 0.986364 5.959435 5.276140 3.033072 3.056600 6.795356 7.305265 0.000000 3.969665 4.177792 3.212601 3.815654 5.341708 1.635702 6.413187 5.764219 2.073833 3.717975 7.241313 7.639552 1.029592 0.000000 3.398614 3.025770 4.759016 3.764715 2.914133 5.919904 1.671582 1.937928 8.772512 5.884478 1.035085 1.630162 6.542291 6.993872 0.000000 3.477693 3.126978 2.976149 3.713748 4.850865 1.605304 5.751686 4.605176 3.560955 2.079603 6.477311 7.028155 1.031595 1.684658 6.081676 0.000000 4.941428 5.317235 4.326671 4.388872 6.283059 2.998986 7.301518 6.732575 0.967256 4.955138 8.102508 8.349781 2.545909 1.516695 7.874449 3.068174 0.000000 5.049609 5.320716 4.699990 4.305863 6.417227 3.491574 7.282385 6.500293 1.538764 4.950067 7.994268 8.181980 3.042385 2.072619 7.688220 3.287328 0.967313 0.000000 3.732919 2.850883 5.030123 3.991552 3.795336 5.801578 2.920951 0.972150 8.396319 4.983419 2.532306 3.022700 6.221493 6.668340 1.504918 5.559970 7.560692 7.272089 0.000000 4.427686 3.382835 5.628907 4.853871 4.424371 6.355500 3.530048 1.545201 9.043427 5.118238 3.048362 3.636178 6.730438 7.264434 2.067718 6.003024 8.248767 7.982077 0.966955 0.000000 3.718084 2.809258 3.742446 3.980856 5.001644 2.891497 5.555453 3.708489 4.727987 0.966940 6.072329 6.666675 2.545197 3.070078 5.466221 1.520187 4.227830 4.150174 4.629180 4.939662 0.000000 2.949304 1.877018 3.229303 3.357379 4.142429 2.847005 4.610979 2.809280 5.263297 1.545446 5.110838 5.732575 2.837398 3.434867 4.516546 1.950342 4.626760 4.552295 3.758709 4.105964 0.973366 0.000000 2.024708 3.185793 2.618818 2.638000 0.965781 4.285891 2.005190 4.261385 7.306655 6.296133 3.013351 3.283177 5.230459 5.603672 3.622132 5.379250 6.409849 6.597460 4.634718 5.306055 5.725613 4.926339 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:-.4743,-.8193,-.2286;-.665,.5744,-.4931;.623,-1.2777,-1.0314;-.126,-.9825,1.1217;-1.6959,-1.5036,-.5963;2.1397,-.4946,-.9126;-2.9314,-.9677,-.0792;-2.0362,1.715,.3173;5.1794,-.3538,1.1019;1.587,2.9032,-1.1432;-3.8045,-.4835,.2602;-4.1006,-.9125,1.079;2.8765,.1525,-.8059;3.4234,-.1109,.0257;-3.5299,.4907,.4766;2.4197,1.0635,-.6461;4.2398,-.5457,1.2277;3.9817,-.056,2.0209;-2.9149,1.8437,.7128;-3.3427,2.5286,.1809;1.5573,2.2902,-.396;.6691,1.8927,-.4188;-1.6426,-2.4574,-.4542; 1.3020409 0.4487388 0.3910224 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016946707479 -784.016946707 1 7.814088003942e+02 -3.185203254476e+03 9.502146182988e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 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= 2.88D+01 9.16D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.92D+00 1.26D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.51D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.76D-05 6.89D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.17D-07 2.92D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.57D-10 8.36D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-13 3.22D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.47D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.128 -1.624 81.221 -0.298 0.049 72.375 76.577 -1.482 77.131 -0.805 -0.416 69.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3580.300S Wed Jun 28 14:09:44 2023 -24.66039 -24.65820 -24.64586 -19.19619 -19.19352 -19.15711 -19.15410 -19.15151 -19.13845 -6.86792 -1.21008 -1.17006 -1.16135 -1.09754 -1.09645 -1.04378 -1.04096 -1.03705 -1.02426 -0.60060 -0.59626 -0.59035 -0.58317 -0.58204 -0.55775 -0.55638 -0.55314 -0.53652 -0.51164 -0.50823 -0.45416 -0.44710 -0.43561 -0.43291 -0.42650 -0.41750 -0.41323 -0.40655 -0.39907 -0.39850 -0.38077 -0.37518 -0.35593 -0.35287 -0.34908 -0.33797 -0.00959 0.01000 0.01920 0.03099 0.05292 0.06431 0.07852 0.09063 0.11047 0.11070 0.11809 0.12510 0.13314 0.13938 0.14052 0.14979 0.15318 0.16252 0.16400 0.17016 0.17322 0.18271 0.18827 0.19709 0.20076 0.20806 0.21019 0.21807 0.22472 0.23090 0.24042 0.24456 0.24943 0.25842 0.26654 0.26979 0.28042 0.28186 0.29333 0.29971 0.30552 0.31240 0.32397 0.33034 0.33583 0.34557 0.35149 0.36118 0.36871 0.38712 0.41178 0.42236 0.43434 0.46310 0.47419 0.47947 0.48720 0.49114 0.49394 0.50753 0.50952 0.51757 0.53082 0.53666 0.55126 0.56331 0.57701 0.58689 0.61028 0.63726 0.64790 0.67068 0.69076 0.75045 0.88867 0.91117 0.92327 0.93250 0.94814 0.95083 0.95971 0.97391 0.98861 0.99184 1.00425 1.02498 1.02891 1.03487 1.03827 1.05957 1.07661 1.09813 1.11226 1.14808 1.16901 1.19223 1.20435 1.22295 1.24521 1.25827 1.28330 1.29097 1.29803 1.30873 1.33480 1.35078 1.36400 1.37082 1.38859 1.39656 1.40860 1.41262 1.42255 1.43074 1.43307 1.44512 1.45975 1.46741 1.47804 1.48471 1.52699 1.57578 1.58430 1.58855 1.60614 1.61734 1.63980 1.65855 1.67336 1.69301 1.72464 1.73941 1.79495 1.83644 1.85307 1.87800 1.90157 1.93519 1.96404 1.97919 1.99315 2.00303 2.04258 2.04562 2.05120 2.08965 2.14211 2.15614 2.19474 2.21422 2.24739 2.26757 2.28640 2.35662 2.37688 2.40667 2.44020 2.53701 2.56032 2.56395 2.61719 2.63063 2.64664 2.68630 2.70656 2.73337 2.75475 2.76340 2.80030 2.81027 3.09104 3.10593 3.11485 3.11954 3.13633 3.15272 3.19183 3.19502 3.22014 3.24855 3.25162 3.27758 3.27808 3.28403 3.31740 3.31923 3.48404 3.48700 3.50247 3.64910 3.68697 3.70042 3.76554 3.78274 3.79873 3.80354 3.81140 3.82460 3.82797 3.83345 3.84942 3.85482 3.87327 3.87659 3.89229 3.90102 3.91018 3.94969 3.95931 4.08249 4.20235 4.22999 4.35611 4.63871 4.65800 4.94291 4.94811 4.95867 5.00524 5.09585 5.10623 5.26203 5.33110 5.34770 5.37223 5.52104 5.58250 5.59853 5.60934 5.65334 5.67580 5.74814 5.77504 6.29036 6.30747 6.36364 6.41170 6.42957 6.53610 6.55455 6.61121 6.64367 14.53053 49.83085 49.83334 49.86597 49.87730 49.89057 49.92858 66.81760 66.83391 66.83755 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 1.046963 -0.513497 -0.474331 -0.431088 -0.803380 0.396540 0.583597 0.352419 0.347643 0.342863 -0.605470 0.370392 -0.666497 0.586057 0.531020 0.527447 -0.650292 0.340952 -0.655425 0.344401 -0.666625 0.355062 0.341251 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 1.046963 -0.513497 -0.474331 -0.431088 -0.462129 0.879538 0.843547 0.038303 0.041395 0.031300 1.00000 5.57938422e-03 1.53892482e+00 5.23278794e-01 8.11277762e+01 -1.62385315e+00 8.12214895e+01 -2.98277609e-01 4.87779786e-02 7.23751739e+01 -17.2358 -0.0003 0.0009 0.0014 12.4940 15.1974 22.2968 26.3224 36.6028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0169467 8.053E-9 1.912E-5 0.1716742 0.190535 -783.8264117 -783.8254676 -783.894797 15.5473163,0.5306617,-16.0779779,-21.7988061,-15.1818196,-0.1239255 C01 [X(B1F3H13O6)] 0.0126625 -0.3154273 1.5945177 2.4283034 -0.0846082 -0.1211836 -0.087284 2.3138449 0.0373703 -0.0944853 0.0760565 2.275052 -0.7590533 -0.0184272 0.1501738 -0.017529 -0.8727384 0.3618585 0.1548383 0.3712839 -1.1506261 -1.4112957 0.2641349 -0.1182267 0.2682674 -0.6653032 0.0031638 -0.1389881 0.0123217 -0.7698461 -0.7064154 -0.1910971 -0.0559259 -0.1870941 -1.1255188 -0.2332455 -0.0715347 -0.2535222 -0.7065878 -1.47428 0.3921982 0.0691793 0.3896332 -0.9593135 -0.1380733 0.0973922 -0.1361565 -1.1495523 0.7510814 -0.1514342 -0.2178011 -0.1605596 0.4400603 0.1343315 -0.3023032 0.1632917 0.6600791 1.3233516 -0.5561522 0.515539 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0.000016570 0.000020068 0.000009432 0.000003904 0.000035038 -0.000011458 0.000007847 -0.000052680 0.000004615 -0.000012373 -0.000002968 -0.000003877 -0.000011901 0.000017618 0.000000926 -0.000017538 0.000002955 -0.000003316 0.000014060 0.000009379 -0.000010787 -0.000011711 0.000019664 -0.000022710 -0.000006711 0.000006319 -0.000023302 -0.000024981 -0.000010893 -0.000026741 -0.000007397 -0.000028907 -0.000018407 -0.000014414 -0.000025356 0.000025507 0.000033629 0.000014025 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:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 669.5717222400 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) -0.0205878468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431376 0.000000 1.434797 2.319230 0.000000 1.403942 2.306965 2.298676 0.000000 1.447736 2.321994 2.370196 2.384858 0.000000 2.721409 3.030660 1.711019 3.083794 3.978696 0.000000 2.466171 2.772411 3.692812 3.051648 1.442597 5.160874 0.000000 3.026617 1.959089 4.224513 3.401786 3.363062 4.881893 2.855842 0.000000 5.826739 6.128861 5.115190 5.342591 7.174680 3.649387 8.219341 7.547205 0.000000 4.352274 3.304137 4.291965 4.812748 5.522375 3.450092 6.044209 4.083216 5.343549 0.000000 3.382631 3.397542 4.679941 3.810831 2.494061 6.058796 1.054464 2.822035 9.024205 6.519816 0.000000 3.856007 4.060272 5.186500 3.975443 2.989749 6.563715 1.646625 3.427181 9.296860 7.200448 0.970606 0.000000 3.536270 3.580226 2.678465 3.744168 4.867589 0.986364 5.959435 5.276140 3.033072 3.056600 6.795356 7.305265 0.000000 3.969665 4.177792 3.212601 3.815654 5.341708 1.635702 6.413187 5.764219 2.073833 3.717975 7.241313 7.639552 1.029592 0.000000 3.398614 3.025770 4.759016 3.764715 2.914133 5.919904 1.671582 1.937928 8.772512 5.884478 1.035085 1.630162 6.542291 6.993872 0.000000 3.477693 3.126978 2.976149 3.713748 4.850865 1.605304 5.751686 4.605176 3.560955 2.079603 6.477311 7.028155 1.031595 1.684658 6.081676 0.000000 4.941428 5.317235 4.326671 4.388872 6.283059 2.998986 7.301518 6.732575 0.967256 4.955138 8.102508 8.349781 2.545909 1.516695 7.874449 3.068174 0.000000 5.049609 5.320716 4.699990 4.305863 6.417227 3.491574 7.282385 6.500293 1.538764 4.950067 7.994268 8.181980 3.042385 2.072619 7.688220 3.287328 0.967313 0.000000 3.732919 2.850883 5.030123 3.991552 3.795336 5.801578 2.920951 0.972150 8.396319 4.983419 2.532306 3.022700 6.221493 6.668340 1.504918 5.559970 7.560692 7.272089 0.000000 4.427686 3.382835 5.628907 4.853871 4.424371 6.355500 3.530048 1.545201 9.043427 5.118238 3.048362 3.636178 6.730438 7.264434 2.067718 6.003024 8.248767 7.982077 0.966955 0.000000 3.718084 2.809258 3.742446 3.980856 5.001644 2.891497 5.555453 3.708489 4.727987 0.966940 6.072329 6.666675 2.545197 3.070078 5.466221 1.520187 4.227830 4.150174 4.629180 4.939662 0.000000 2.949304 1.877018 3.229303 3.357379 4.142429 2.847005 4.610979 2.809280 5.263297 1.545446 5.110838 5.732575 2.837398 3.434867 4.516546 1.950342 4.626760 4.552295 3.758709 4.105964 0.973366 0.000000 2.024708 3.185793 2.618818 2.638000 0.965781 4.285891 2.005190 4.261385 7.306655 6.296133 3.013351 3.283177 5.230459 5.603672 3.622132 5.379250 6.409849 6.597460 4.634718 5.306055 5.725613 4.926339 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:-.4743,-.8193,-.2286;-.665,.5744,-.4931;.623,-1.2777,-1.0314;-.126,-.9825,1.1217;-1.6959,-1.5036,-.5963;2.1397,-.4946,-.9126;-2.9314,-.9677,-.0792;-2.0362,1.715,.3173;5.1794,-.3538,1.1019;1.587,2.9032,-1.1432;-3.8045,-.4835,.2602;-4.1006,-.9125,1.079;2.8765,.1525,-.8059;3.4234,-.1109,.0257;-3.5299,.4907,.4766;2.4197,1.0635,-.6461;4.2398,-.5457,1.2277;3.9817,-.056,2.0209;-2.9149,1.8437,.7128;-3.3427,2.5286,.1809;1.5573,2.2902,-.396;.6691,1.8927,-.4188;-1.6426,-2.4574,-.4542; 1.3020409 0.4487388 0.3910224 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016946707470 -784.016946707453 0.000000000017 -784.016946707 2 7.814087877224e+02 -3.185203231136e+03 9.502146076308e+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. PT114.700S Wed Jun 28 14:10:00 2023 -24.66039 -24.65820 -24.64586 -19.19620 -19.19352 -19.15711 -19.15410 -19.15151 -19.13845 -6.86792 -1.21008 -1.17006 -1.16135 -1.09754 -1.09645 -1.04378 -1.04096 -1.03705 -1.02426 -0.60060 -0.59626 -0.59035 -0.58317 -0.58204 -0.55775 -0.55638 -0.55314 -0.53652 -0.51164 -0.50823 -0.45416 -0.44710 -0.43561 -0.43291 -0.42650 -0.41750 -0.41323 -0.40655 -0.39907 -0.39850 -0.38077 -0.37518 -0.35593 -0.35287 -0.34908 -0.33797 -0.00959 0.01000 0.01920 0.03099 0.05292 0.06431 0.07852 0.09063 0.11047 0.11070 0.11809 0.12510 0.13314 0.13938 0.14052 0.14979 0.15318 0.16252 0.16400 0.17016 0.17322 0.18271 0.18827 0.19709 0.20076 0.20806 0.21019 0.21807 0.22472 0.23090 0.24042 0.24456 0.24943 0.25842 0.26654 0.26979 0.28042 0.28186 0.29333 0.29971 0.30552 0.31240 0.32397 0.33034 0.33583 0.34557 0.35149 0.36118 0.36871 0.38712 0.41178 0.42236 0.43434 0.46310 0.47419 0.47947 0.48720 0.49114 0.49394 0.50753 0.50952 0.51757 0.53082 0.53666 0.55126 0.56331 0.57701 0.58689 0.61028 0.63726 0.64790 0.67068 0.69076 0.75045 0.88867 0.91117 0.92327 0.93250 0.94814 0.95083 0.95971 0.97391 0.98861 0.99184 1.00425 1.02498 1.02891 1.03487 1.03827 1.05957 1.07661 1.09812 1.11226 1.14808 1.16901 1.19223 1.20435 1.22295 1.24521 1.25827 1.28330 1.29097 1.29803 1.30873 1.33480 1.35078 1.36400 1.37082 1.38859 1.39656 1.40860 1.41262 1.42255 1.43074 1.43307 1.44512 1.45975 1.46741 1.47804 1.48471 1.52699 1.57578 1.58430 1.58855 1.60614 1.61734 1.63980 1.65855 1.67336 1.69301 1.72464 1.73941 1.79495 1.83644 1.85307 1.87800 1.90157 1.93519 1.96404 1.97919 1.99315 2.00303 2.04258 2.04562 2.05120 2.08965 2.14211 2.15614 2.19474 2.21422 2.24739 2.26757 2.28640 2.35662 2.37688 2.40667 2.44020 2.53701 2.56032 2.56395 2.61719 2.63063 2.64664 2.68630 2.70656 2.73337 2.75475 2.76340 2.80030 2.81027 3.09104 3.10593 3.11485 3.11954 3.13633 3.15272 3.19183 3.19502 3.22014 3.24855 3.25162 3.27758 3.27808 3.28403 3.31740 3.31923 3.48404 3.48700 3.50247 3.64910 3.68697 3.70042 3.76554 3.78274 3.79873 3.80354 3.81140 3.82460 3.82797 3.83345 3.84942 3.85482 3.87327 3.87659 3.89229 3.90102 3.91018 3.94969 3.95931 4.08249 4.20235 4.22999 4.35611 4.63871 4.65800 4.94291 4.94811 4.95867 5.00524 5.09585 5.10623 5.26203 5.33110 5.34770 5.37223 5.52104 5.58250 5.59853 5.60934 5.65334 5.67580 5.74814 5.77504 6.29036 6.30747 6.36364 6.41170 6.42957 6.53610 6.55455 6.61121 6.64367 14.53053 49.83085 49.83334 49.86597 49.87730 49.89057 49.92858 66.81760 66.83391 66.83755 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 1.046963 -0.513497 -0.474331 -0.431089 -0.803380 0.396540 0.583597 0.352418 0.347643 0.342863 -0.605472 0.370392 -0.666496 0.586057 0.531020 0.527447 -0.650292 0.340952 -0.655424 0.344401 -0.666625 0.355062 0.341251 1.00000 0.0142 3.9116 1.3300 4.1315 17.8755 -40.9249 -58.0137 8.1111 1.6018 -8.7334 44.8966 -13.9039 -30.9927 8.1111 1.6018 -8.7334 83.5784 21.8458 12.5076 -41.6882 15.9857 83.2765 22.0103 9.5076 -26.5541 13.3930 -691.6378 -449.4227 -246.1801 35.6093 120.8441 15.3373 -67.8089 42.1823 -20.0775 -356.3847 -301.4143 -146.4421 -48.7865 -28.9884 41.9997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF85 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169467 RMSD=7.024e-09 Dipole=0.0126617,-0.3154265,1.5945178 Quadrupole=15.5473209,0.5306522,-16.0779731,-21.7988015,-15.1818115,-0.1239299 PG=C01 [X(B1F3H13O6)] 0 0.3613467929 0.0375774627 -0.921063401 0 0.1077230135 -0.8658072682 0.1598654453 0 -0.8912954667 0.3353412365 -1.5542033428 0 0.883696695 1.2328505092 -0.4019055163 0 1.2541751546 -0.6290071054 -1.8454351728 0 -2.180440293 0.9620744062 -0.6199142585 0 2.4400562945 -1.2364171558 -1.2924194181 0 1.4590191453 -1.6182330703 1.3623147501 0 -3.4880919438 4.0546141337 0.8098668816 0 -2.4919353188 -1.0094600709 2.1941859256 0 3.2438677966 -1.7296816653 -0.8207515204 0 4.0269547111 -1.1575767149 -0.8600881971 0 -2.8275523452 1.1829569595 0.0909804177 0 -2.7420338888 2.1855058629 0.3092508833 0 2.9693994485 -1.8486523791 0.17016436 0 -2.537559203 0.6242781644 0.9082744629 0 -2.6292159667 3.6735020653 0.580367843 0 -2.0593297392 3.8475360713 1.3423623533 0 2.3644398774 -1.9206495612 1.5462528272 0 2.2776718051 -2.8341630291 1.8511578868 0 -1.9291916982 -0.2491545474 1.993618329 0 -1.1587078897 -0.6111761825 1.5216697029 0 1.4672904191 -0.0826474221 -2.6127714592 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 669.5717222400 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) -0.0205878468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431376 0.000000 1.434797 2.319230 0.000000 1.403942 2.306965 2.298676 0.000000 1.447736 2.321994 2.370196 2.384858 0.000000 2.721409 3.030660 1.711019 3.083794 3.978696 0.000000 2.466171 2.772411 3.692812 3.051648 1.442597 5.160874 0.000000 3.026617 1.959089 4.224513 3.401786 3.363062 4.881893 2.855842 0.000000 5.826739 6.128861 5.115190 5.342591 7.174680 3.649387 8.219341 7.547205 0.000000 4.352274 3.304137 4.291965 4.812748 5.522375 3.450092 6.044209 4.083216 5.343549 0.000000 3.382631 3.397542 4.679941 3.810831 2.494061 6.058796 1.054464 2.822035 9.024205 6.519816 0.000000 3.856007 4.060272 5.186500 3.975443 2.989749 6.563715 1.646625 3.427181 9.296860 7.200448 0.970606 0.000000 3.536270 3.580226 2.678465 3.744168 4.867589 0.986364 5.959435 5.276140 3.033072 3.056600 6.795356 7.305265 0.000000 3.969665 4.177792 3.212601 3.815654 5.341708 1.635702 6.413187 5.764219 2.073833 3.717975 7.241313 7.639552 1.029592 0.000000 3.398614 3.025770 4.759016 3.764715 2.914133 5.919904 1.671582 1.937928 8.772512 5.884478 1.035085 1.630162 6.542291 6.993872 0.000000 3.477693 3.126978 2.976149 3.713748 4.850865 1.605304 5.751686 4.605176 3.560955 2.079603 6.477311 7.028155 1.031595 1.684658 6.081676 0.000000 4.941428 5.317235 4.326671 4.388872 6.283059 2.998986 7.301518 6.732575 0.967256 4.955138 8.102508 8.349781 2.545909 1.516695 7.874449 3.068174 0.000000 5.049609 5.320716 4.699990 4.305863 6.417227 3.491574 7.282385 6.500293 1.538764 4.950067 7.994268 8.181980 3.042385 2.072619 7.688220 3.287328 0.967313 0.000000 3.732919 2.850883 5.030123 3.991552 3.795336 5.801578 2.920951 0.972150 8.396319 4.983419 2.532306 3.022700 6.221493 6.668340 1.504918 5.559970 7.560692 7.272089 0.000000 4.427686 3.382835 5.628907 4.853871 4.424371 6.355500 3.530048 1.545201 9.043427 5.118238 3.048362 3.636178 6.730438 7.264434 2.067718 6.003024 8.248767 7.982077 0.966955 0.000000 3.718084 2.809258 3.742446 3.980856 5.001644 2.891497 5.555453 3.708489 4.727987 0.966940 6.072329 6.666675 2.545197 3.070078 5.466221 1.520187 4.227830 4.150174 4.629180 4.939662 0.000000 2.949304 1.877018 3.229303 3.357379 4.142429 2.847005 4.610979 2.809280 5.263297 1.545446 5.110838 5.732575 2.837398 3.434867 4.516546 1.950342 4.626760 4.552295 3.758709 4.105964 0.973366 0.000000 2.024708 3.185793 2.618818 2.638000 0.965781 4.285891 2.005190 4.261385 7.306655 6.296133 3.013351 3.283177 5.230459 5.603672 3.622132 5.379250 6.409849 6.597460 4.634718 5.306055 5.725613 4.926339 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:-.4743,-.8193,-.2286;-.665,.5744,-.4931;.623,-1.2777,-1.0314;-.126,-.9825,1.1217;-1.6959,-1.5036,-.5963;2.1397,-.4946,-.9126;-2.9314,-.9677,-.0792;-2.0362,1.715,.3173;5.1794,-.3538,1.1019;1.587,2.9032,-1.1432;-3.8045,-.4835,.2602;-4.1006,-.9125,1.079;2.8765,.1525,-.8059;3.4234,-.1109,.0257;-3.5299,.4907,.4766;2.4197,1.0635,-.6461;4.2398,-.5457,1.2277;3.9817,-.056,2.0209;-2.9149,1.8437,.7128;-3.3427,2.5286,.1809;1.5573,2.2902,-.396;.6691,1.8927,-.4188;-1.6426,-2.4574,-.4542; 1.3020409 0.4487388 0.3910224 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016946707470 -784.016946707455 0.000000000014 -784.016946707 2 7.814087877224e+02 -3.185203231136e+03 9.502146076308e+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. PT2051S Wed Jun 28 14:14:56 2023 -24.66039 -24.65820 -24.64586 -19.19620 -19.19352 -19.15711 -19.15410 -19.15151 -19.13845 -6.86792 -1.21008 -1.17006 -1.16135 -1.09754 -1.09645 -1.04378 -1.04096 -1.03705 -1.02426 -0.60060 -0.59626 -0.59035 -0.58317 -0.58204 -0.55775 -0.55638 -0.55314 -0.53652 -0.51164 -0.50823 -0.45416 -0.44710 -0.43561 -0.43291 -0.42650 -0.41750 -0.41323 -0.40655 -0.39907 -0.39850 -0.38077 -0.37518 -0.35593 -0.35287 -0.34908 -0.33797 -0.00959 0.01000 0.01920 0.03099 0.05292 0.06431 0.07852 0.09063 0.11047 0.11070 0.11809 0.12510 0.13314 0.13938 0.14052 0.14979 0.15318 0.16252 0.16400 0.17016 0.17322 0.18271 0.18827 0.19709 0.20076 0.20806 0.21019 0.21807 0.22472 0.23090 0.24042 0.24456 0.24943 0.25842 0.26654 0.26979 0.28042 0.28186 0.29333 0.29971 0.30552 0.31240 0.32397 0.33034 0.33583 0.34557 0.35149 0.36118 0.36871 0.38712 0.41178 0.42236 0.43434 0.46310 0.47419 0.47947 0.48720 0.49114 0.49394 0.50753 0.50952 0.51757 0.53082 0.53666 0.55126 0.56331 0.57701 0.58689 0.61028 0.63726 0.64790 0.67068 0.69076 0.75045 0.88867 0.91117 0.92327 0.93250 0.94814 0.95083 0.95971 0.97391 0.98861 0.99184 1.00425 1.02498 1.02891 1.03487 1.03827 1.05957 1.07661 1.09812 1.11226 1.14808 1.16901 1.19223 1.20435 1.22295 1.24521 1.25827 1.28330 1.29097 1.29803 1.30873 1.33480 1.35078 1.36400 1.37082 1.38859 1.39656 1.40860 1.41262 1.42255 1.43074 1.43307 1.44512 1.45975 1.46741 1.47804 1.48471 1.52699 1.57578 1.58430 1.58855 1.60614 1.61734 1.63980 1.65855 1.67336 1.69301 1.72464 1.73941 1.79495 1.83644 1.85307 1.87800 1.90157 1.93519 1.96404 1.97919 1.99315 2.00303 2.04258 2.04562 2.05120 2.08965 2.14211 2.15614 2.19474 2.21422 2.24739 2.26757 2.28640 2.35662 2.37688 2.40667 2.44020 2.53701 2.56032 2.56395 2.61719 2.63063 2.64664 2.68630 2.70656 2.73337 2.75475 2.76340 2.80030 2.81027 3.09104 3.10593 3.11485 3.11954 3.13633 3.15272 3.19183 3.19502 3.22014 3.24855 3.25162 3.27758 3.27808 3.28403 3.31740 3.31923 3.48404 3.48700 3.50247 3.64910 3.68697 3.70042 3.76554 3.78274 3.79873 3.80354 3.81140 3.82460 3.82797 3.83345 3.84942 3.85482 3.87327 3.87659 3.89229 3.90102 3.91018 3.94969 3.95931 4.08249 4.20235 4.22999 4.35611 4.63871 4.65800 4.94291 4.94811 4.95867 5.00524 5.09585 5.10623 5.26203 5.33110 5.34770 5.37223 5.52104 5.58250 5.59853 5.60934 5.65334 5.67580 5.74814 5.77504 6.29036 6.30747 6.36364 6.41170 6.42957 6.53610 6.55455 6.61121 6.64367 14.53053 49.83085 49.83334 49.86597 49.87730 49.89057 49.92858 66.81760 66.83391 66.83755 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 1.046963 -0.513497 -0.474331 -0.431089 -0.803380 0.396540 0.583597 0.352418 0.347643 0.342863 -0.605472 0.370392 -0.666496 0.586057 0.531020 0.527447 -0.650292 0.340952 -0.655424 0.344401 -0.666625 0.355062 0.341251 1.00000 0.0142 3.9116 1.3300 4.1315 17.8755 -40.9249 -58.0137 8.1111 1.6018 -8.7334 44.8966 -13.9039 -30.9927 8.1111 1.6018 -8.7334 83.5784 21.8458 12.5076 -41.6882 15.9857 83.2765 22.0103 9.5076 -26.5541 13.3930 -691.6378 -449.4227 -246.1801 35.6093 120.8441 15.3373 -67.8089 42.1823 -20.0775 -356.3847 -301.4143 -146.4421 -48.7865 -28.9884 41.9997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF85 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169467 RMSD=7.024e-09 Dipole=0.0126617,-0.3154265,1.5945178 Quadrupole=15.5473209,0.5306522,-16.0779731,-21.7988015,-15.1818115,-0.1239299 PG=C01 [X(B1F3H13O6)] 0 0.3613467929 0.0375774627 -0.921063401 0 0.1077230135 -0.8658072682 0.1598654453 0 -0.8912954667 0.3353412365 -1.5542033428 0 0.883696695 1.2328505092 -0.4019055163 0 1.2541751546 -0.6290071054 -1.8454351728 0 -2.180440293 0.9620744062 -0.6199142585 0 2.4400562945 -1.2364171558 -1.2924194181 0 1.4590191453 -1.6182330703 1.3623147501 0 -3.4880919438 4.0546141337 0.8098668816 0 -2.4919353188 -1.0094600709 2.1941859256 0 3.2438677966 -1.7296816653 -0.8207515204 0 4.0269547111 -1.1575767149 -0.8600881971 0 -2.8275523452 1.1829569595 0.0909804177 0 -2.7420338888 2.1855058629 0.3092508833 0 2.9693994485 -1.8486523791 0.17016436 0 -2.537559203 0.6242781644 0.9082744629 0 -2.6292159667 3.6735020653 0.580367843 0 -2.0593297392 3.8475360713 1.3423623533 0 2.3644398774 -1.9206495612 1.5462528272 0 2.2776718051 -2.8341630291 1.8511578868 0 -1.9291916982 -0.2491545474 1.993618329 0 -1.1587078897 -0.6111761825 1.5216697029 0 1.4672904191 -0.0826474221 -2.6127714592 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3613,.0376,-.9211;.1077,-.8658,.1599;-.8913,.3353,-1.5542;.8837,1.2329,-.4019;1.2542,-.629,-1.8454;-2.1804,.9621,-.6199;2.4401,-1.2364,-1.2924;1.459,-1.6182,1.3623;-3.4881,4.0546,.8099;-2.4919,-1.0095,2.1942;3.2439,-1.7297,-.8208;4.027,-1.1576,-.8601;-2.8276,1.183,.091;-2.742,2.1855,.3093;2.9694,-1.8487,.1702;-2.5376,.6243,.9083;-2.6292,3.6735,.5804;-2.0593,3.8475,1.3424;2.3644,-1.9206,1.5463;2.2777,-2.8342,1.8512;-1.9292,-.2492,1.9936;-1.1587,-.6112,1.5217;1.4673,-.0826,-2.6128; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 669.5717222400 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) -0.0205878468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431376 0.000000 1.434797 2.319230 0.000000 1.403942 2.306965 2.298676 0.000000 1.447736 2.321994 2.370196 2.384858 0.000000 2.721409 3.030660 1.711019 3.083794 3.978696 0.000000 2.466171 2.772411 3.692812 3.051648 1.442597 5.160874 0.000000 3.026617 1.959089 4.224513 3.401786 3.363062 4.881893 2.855842 0.000000 5.826739 6.128861 5.115190 5.342591 7.174680 3.649387 8.219341 7.547205 0.000000 4.352274 3.304137 4.291965 4.812748 5.522375 3.450092 6.044209 4.083216 5.343549 0.000000 3.382631 3.397542 4.679941 3.810831 2.494061 6.058796 1.054464 2.822035 9.024205 6.519816 0.000000 3.856007 4.060272 5.186500 3.975443 2.989749 6.563715 1.646625 3.427181 9.296860 7.200448 0.970606 0.000000 3.536270 3.580226 2.678465 3.744168 4.867589 0.986364 5.959435 5.276140 3.033072 3.056600 6.795356 7.305265 0.000000 3.969665 4.177792 3.212601 3.815654 5.341708 1.635702 6.413187 5.764219 2.073833 3.717975 7.241313 7.639552 1.029592 0.000000 3.398614 3.025770 4.759016 3.764715 2.914133 5.919904 1.671582 1.937928 8.772512 5.884478 1.035085 1.630162 6.542291 6.993872 0.000000 3.477693 3.126978 2.976149 3.713748 4.850865 1.605304 5.751686 4.605176 3.560955 2.079603 6.477311 7.028155 1.031595 1.684658 6.081676 0.000000 4.941428 5.317235 4.326671 4.388872 6.283059 2.998986 7.301518 6.732575 0.967256 4.955138 8.102508 8.349781 2.545909 1.516695 7.874449 3.068174 0.000000 5.049609 5.320716 4.699990 4.305863 6.417227 3.491574 7.282385 6.500293 1.538764 4.950067 7.994268 8.181980 3.042385 2.072619 7.688220 3.287328 0.967313 0.000000 3.732919 2.850883 5.030123 3.991552 3.795336 5.801578 2.920951 0.972150 8.396319 4.983419 2.532306 3.022700 6.221493 6.668340 1.504918 5.559970 7.560692 7.272089 0.000000 4.427686 3.382835 5.628907 4.853871 4.424371 6.355500 3.530048 1.545201 9.043427 5.118238 3.048362 3.636178 6.730438 7.264434 2.067718 6.003024 8.248767 7.982077 0.966955 0.000000 3.718084 2.809258 3.742446 3.980856 5.001644 2.891497 5.555453 3.708489 4.727987 0.966940 6.072329 6.666675 2.545197 3.070078 5.466221 1.520187 4.227830 4.150174 4.629180 4.939662 0.000000 2.949304 1.877018 3.229303 3.357379 4.142429 2.847005 4.610979 2.809280 5.263297 1.545446 5.110838 5.732575 2.837398 3.434867 4.516546 1.950342 4.626760 4.552295 3.758709 4.105964 0.973366 0.000000 2.024708 3.185793 2.618818 2.638000 0.965781 4.285891 2.005190 4.261385 7.306655 6.296133 3.013351 3.283177 5.230459 5.603672 3.622132 5.379250 6.409849 6.597460 4.634718 5.306055 5.725613 4.926339 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:-.4743,-.8193,-.2286;-.665,.5744,-.4931;.623,-1.2777,-1.0314;-.126,-.9825,1.1217;-1.6959,-1.5036,-.5963;2.1397,-.4946,-.9126;-2.9314,-.9677,-.0792;-2.0362,1.715,.3173;5.1794,-.3538,1.1019;1.587,2.9032,-1.1432;-3.8045,-.4835,.2602;-4.1006,-.9125,1.079;2.8765,.1525,-.8059;3.4234,-.1109,.0257;-3.5299,.4907,.4766;2.4197,1.0635,-.6461;4.2398,-.5457,1.2277;3.9817,-.056,2.0209;-2.9149,1.8437,.7128;-3.3427,2.5286,.1809;1.5573,2.2902,-.396;.6691,1.8927,-.4188;-1.6426,-2.4574,-.4542; 1.3020409 0.4487388 0.3910224 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.87D-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= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021891759870 -784.055324145535 -0.033432385665 -784.055471438098 -0.000147292564 -784.055618844859 -0.000147406760 -784.055626347102 -0.000007502243 -784.055627140833 -0.000000793731 -784.055627161943 -0.000000021110 -784.055627169803 -0.000000007860 -784.055627169838 -0.000000000035 -784.055627170 9 7.812931544795e+02 -3.185388473861e+03 9.504768031361e+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. PT983S Wed Jun 28 14:17:11 2023 -24.65864 -24.65647 -24.64383 -19.19565 -19.19291 -19.15680 -19.15389 -19.15127 -19.13680 -6.85778 -1.20645 -1.16730 -1.15825 -1.09641 -1.09533 -1.04271 -1.03980 -1.03587 -1.02173 -0.59837 -0.59476 -0.58889 -0.58169 -0.58038 -0.55642 -0.55523 -0.55164 -0.53353 -0.50875 -0.50529 -0.45340 -0.44675 -0.43474 -0.43210 -0.42547 -0.41704 -0.41311 -0.40638 -0.39849 -0.39796 -0.38003 -0.37412 -0.35623 -0.35308 -0.34925 -0.33749 -0.01027 0.00962 0.01839 0.03023 0.05161 0.06269 0.07595 0.08764 0.10820 0.10896 0.11578 0.12220 0.13088 0.13271 0.13888 0.14850 0.15071 0.16023 0.16112 0.16718 0.17064 0.17852 0.18156 0.19117 0.19610 0.20274 0.20626 0.21456 0.21920 0.22725 0.23620 0.23650 0.24198 0.24786 0.25755 0.25943 0.27331 0.27533 0.28392 0.28989 0.29476 0.30355 0.31370 0.32689 0.32915 0.33079 0.33976 0.34701 0.35982 0.37035 0.38189 0.38779 0.40705 0.41706 0.43014 0.43652 0.45804 0.46447 0.47362 0.47649 0.47977 0.48710 0.49435 0.50256 0.51197 0.52123 0.52301 0.52732 0.55190 0.55853 0.57420 0.58474 0.60658 0.62308 0.62598 0.62917 0.63587 0.65328 0.66085 0.68217 0.68416 0.70093 0.70191 0.71308 0.72399 0.73369 0.74246 0.76842 0.78360 0.79118 0.80159 0.80946 0.81971 0.83085 0.83621 0.84174 0.84864 0.86558 0.88307 0.88608 0.90349 0.91823 0.94037 0.94606 0.95755 0.95922 0.97327 0.99210 0.99465 1.00106 1.01522 1.01854 1.01927 1.02795 1.03953 1.04302 1.05907 1.08017 1.08925 1.09881 1.10659 1.11181 1.12679 1.12849 1.13420 1.14002 1.15579 1.17087 1.17733 1.18634 1.20593 1.21428 1.21777 1.23279 1.24176 1.24976 1.25941 1.27004 1.28244 1.28726 1.30494 1.30557 1.30955 1.32247 1.33253 1.33928 1.35516 1.36817 1.38016 1.38819 1.39672 1.41065 1.42461 1.42948 1.44422 1.45181 1.45786 1.46953 1.48441 1.50688 1.51648 1.51779 1.53431 1.54418 1.55529 1.57418 1.58489 1.58933 1.60238 1.60591 1.62327 1.63538 1.65380 1.66332 1.67688 1.67933 1.69849 1.73247 1.74133 1.74845 1.78303 1.79612 1.81531 1.82716 1.83500 1.87861 1.88426 1.91333 1.95590 1.96772 1.98208 2.01054 2.01799 2.06718 2.13950 2.17382 2.23531 2.25090 2.26117 2.27008 2.29103 2.32652 2.34844 2.43599 2.50415 2.54179 2.57759 2.65693 2.66194 2.70374 2.71400 2.73061 2.73693 2.75622 2.76119 2.76785 2.78989 2.83141 2.85187 2.89168 2.90560 2.93208 2.98222 3.00019 3.05142 3.10824 3.12686 3.14804 3.15802 3.16603 3.17368 3.20100 3.22260 3.26752 3.27491 3.28881 3.30086 3.30408 3.32705 3.33556 3.36209 3.37314 3.39396 3.41478 3.41578 3.43603 3.44708 3.46046 3.46864 3.48691 3.51240 3.52064 3.54015 3.56408 3.60655 3.65781 3.69868 3.72880 3.74978 3.78340 3.82733 3.88213 3.90039 3.97109 3.98759 4.00570 4.00886 4.02407 4.07459 4.08156 4.09756 4.10656 4.11766 4.14917 4.18182 4.21098 4.22704 4.27746 4.30144 4.32197 4.33358 4.34516 4.37116 4.53574 4.54460 4.59298 4.60670 4.63299 4.65376 4.66576 4.67710 4.68266 4.69627 4.72292 4.73987 4.75000 4.75561 4.77737 4.79853 4.81059 4.82798 4.84538 4.87965 4.89167 4.90665 4.91773 4.95025 4.95785 4.97783 4.99206 5.03209 5.05720 5.07752 5.08401 5.08726 5.10181 5.10870 5.11415 5.12094 5.14543 5.15129 5.16314 5.17290 5.21285 5.22039 5.23730 5.25087 5.26273 5.27317 5.27550 5.28690 5.29131 5.35536 5.38643 5.39499 5.40478 5.41182 5.42845 5.43638 5.45183 5.48173 5.50159 5.52345 5.57280 5.57464 5.58038 5.60032 5.60626 5.62169 5.63824 5.65505 5.68666 5.71312 5.71654 5.73366 5.73752 5.75793 5.78641 5.84193 5.88589 5.93090 5.95800 6.14854 6.39144 6.41810 6.46743 6.50923 6.54194 6.59668 6.64304 6.65045 6.65210 6.65410 6.67656 6.69288 6.69907 6.70551 6.72420 6.75244 6.77430 6.79430 6.81301 6.85365 6.88533 6.92813 6.94456 6.96855 6.97636 6.98379 7.00812 7.01117 7.03658 7.06269 7.07152 7.11487 7.14217 7.15072 7.20653 7.31843 7.35164 7.37159 7.42491 7.46781 7.65993 8.03738 8.06446 14.35480 14.36213 14.36986 14.38102 14.38547 14.39107 14.39259 14.39485 14.40347 14.40713 14.41079 14.41798 14.42941 14.44427 14.46243 14.47018 14.48420 14.53344 14.64107 14.65652 14.66533 14.67107 14.80846 14.82288 14.90776 14.92766 14.97153 15.04304 15.04661 15.05055 16.00755 19.33406 19.34001 19.34684 19.36684 19.38908 19.39603 19.40160 19.40880 19.45688 19.51094 19.55206 19.55958 19.59377 19.61730 19.64682 49.94508 49.95451 49.99093 50.02909 50.02969 50.16208 66.97497 67.05239 67.06621 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 1.390480 -0.574180 -0.501504 -0.476004 -1.057678 0.437787 0.711949 0.414194 0.315626 0.307787 -0.692144 0.312913 -0.800055 0.685758 0.646745 0.647887 -0.637301 0.308385 -0.726537 0.304800 -0.767217 0.443367 0.304943 1.00000 0.0220 3.8573 1.3124 4.0745 18.4941 -40.6712 -57.5353 7.8059 1.3712 -8.3657 45.0649 -14.1004 -30.9644 7.8059 1.3712 -8.3657 80.4800 21.7305 12.2390 -40.3379 15.3571 81.6515 21.3116 9.4511 -25.7131 12.5153 -682.0917 -449.2705 -245.2458 30.8544 114.4100 15.5835 -65.8787 39.6537 -19.0750 -352.7355 -300.3167 -145.2248 -47.7594 -28.8593 40.7245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF85 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556272 RMSD=7.209e-09 Dipole=0.0101573,-0.3089895,1.5729241 Quadrupole=15.662392,0.3718233,-16.0342154,-21.9829408,-14.8354678,-0.1082214 PG=C01 [X(B1F3H13O6)] 0 0.3613467929 0.0375774627 -0.921063401 0 0.1077230135 -0.8658072682 0.1598654453 0 -0.8912954667 0.3353412365 -1.5542033428 0 0.883696695 1.2328505092 -0.4019055163 0 1.2541751546 -0.6290071054 -1.8454351728 0 -2.180440293 0.9620744062 -0.6199142585 0 2.4400562945 -1.2364171558 -1.2924194181 0 1.4590191453 -1.6182330703 1.3623147501 0 -3.4880919438 4.0546141337 0.8098668816 0 -2.4919353188 -1.0094600709 2.1941859256 0 3.2438677966 -1.7296816653 -0.8207515204 0 4.0269547111 -1.1575767149 -0.8600881971 0 -2.8275523452 1.1829569595 0.0909804177 0 -2.7420338888 2.1855058629 0.3092508833 0 2.9693994485 -1.8486523791 0.17016436 0 -2.537559203 0.6242781644 0.9082744629 0 -2.6292159667 3.6735020653 0.580367843 0 -2.0593297392 3.8475360713 1.3423623533 0 2.3644398774 -1.9206495612 1.5462528272 0 2.2776718051 -2.8341630291 1.8511578868 0 -1.9291916982 -0.2491545474 1.993618329 0 -1.1587078897 -0.6111761825 1.5216697029 0 1.4672904191 -0.0826474221 -2.6127714592