Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF91 water EM64L-G16RevC.01 29-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:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2921;-2.052,.2595,-1.0364;3.9201,.625,-.2213;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142006/Gau-14380.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142006/" 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/ CONF91 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3992 1.3912 1.4402 1.4491 1.6325 1.4945 0.9641 1.0302 0.9703 0.9673 0.965 0.9652 0.9923 1.1094 1.0227 1.0244 1.5285 1.3162 1.5263 0.9646 0.9692 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2447 107.7007 111.3185 108.0142 108.8759 110.6306 120.7901 116.6051 113.1557 110.2051 107.2579 108.9663 107.0744 106.5654 106.1775 108.1945 105.72 104.4711 107.4598 109.1334 105.3276 105.6505 107.9308 104.5056 105.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.973 176.6652 177.3044 176.3766 183.8956 180.9914 178.8808 179.7638 180.5144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -34.8137 84.2471 -156.679 176.2932 -54.3353 54.5584 -176.0701 -63.993 65.3784 122.8914 7.0299 58.716 -55.3537 -71.8641 174.0662 144.3898 -103.2742 -100.3922 11.9438 -15.6221 -126.4614 97.4887 -13.3505 -82.2497 28.26 164.5213 -84.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 665.4939900554 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= 2.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 73 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00041429 0.00000007 0.00000003 0.00000000 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 2.68110 2.66289 2.76315 2.71300 3.19268 2.93907 1.82483 1.93308 1.83507 1.82953 1.83726 1.82675 1.86865 2.08999 1.92402 1.92671 2.99291 2.52488 2.97208 1.82672 1.84557 1.83673 1.91136 1.86282 1.95948 1.87130 1.91581 1.94034 2.12923 1.98710 1.96306 1.94698 1.88100 1.91968 1.83971 1.80897 1.81546 1.86048 1.73439 1.83898 1.94462 1.93134 1.85435 1.79635 1.95075 1.83968 1.72553 3.01007 2.90371 2.91701 3.01939 2.93701 3.29389 3.18640 3.10073 3.12768 3.13222 -0.74816 1.29873 -2.89035 3.12730 -0.91939 0.99705 -3.04964 -1.07043 1.16607 2.24909 0.24079 0.92009 -0.98123 -1.30409 3.07778 2.39553 -1.93387 -1.88750 0.06629 -0.46300 -2.36537 1.39861 -0.50375 -1.50248 0.39780 2.92178 -1.46112 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00000 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00009 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00007 0.00002 0.00005 -0.00011 -0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00008 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00003 0.00007 0.00004 0.00008 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00011 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00013 -0.00002 -0.00013 -0.00001 0.00007 -0.00015 0.00009 -0.00000 0.00006 0.00019 0.00019 0.00019 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 0.00012 0.00020 -0.00008 -0.00005 -0.00008 -0.00005 0.00006 0.00001 0.00001 -0.00005 0.00007 0.00008 0.00006 0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00002 0.00005 -0.00011 -0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00008 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00003 0.00007 0.00004 0.00008 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00011 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00013 -0.00002 -0.00013 -0.00001 0.00007 -0.00015 0.00009 -0.00000 0.00006 0.00019 0.00019 0.00019 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 0.00012 0.00020 -0.00008 -0.00005 -0.00008 -0.00005 0.00006 0.00001 0.00001 -0.00005 0.00007 0.00008 0.00006 0.00007 -0.00002 -0.00003 0.00002 0.00000 2.68115 2.66296 2.76317 2.71304 3.19257 2.93907 1.82483 1.93307 1.83506 1.82957 1.83734 1.82680 1.86866 2.08993 1.92400 1.92669 2.99294 2.52496 2.97212 1.82680 1.84552 1.83674 1.91137 1.86282 1.95949 1.87131 1.91582 1.94030 2.12920 1.98711 1.96303 1.94700 1.88102 1.91971 1.83960 1.80893 1.81547 1.86046 1.73436 1.83900 1.94462 1.93133 1.85433 1.79635 1.95078 1.83968 1.72550 3.01008 2.90358 2.91699 3.01926 2.93700 3.29396 3.18625 3.10082 3.12768 3.13228 -0.74797 1.29893 -2.89017 3.12733 -0.91935 0.99706 -3.04962 -1.07041 1.16610 2.24921 0.24099 0.92001 -0.98129 -1.30416 3.07773 2.39559 -1.93386 -1.88749 0.06625 -0.46293 -2.36528 1.39867 -0.50368 -1.50250 0.39777 2.92180 -1.46111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.001448 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.650105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4188 1.4091 1.4622 1.4357 1.6895 1.5553 0.9657 1.0229 0.9711 0.9681 0.9722 0.9667 0.9888 1.106 1.0181 1.0196 1.5838 1.3361 1.5728 0.9667 0.9766 0.972 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.5131 106.7318 112.2697 107.2178 109.7678 111.1733 121.9957 113.8525 112.4749 111.5535 107.7735 109.9895 105.4079 103.6461 104.018 106.5975 99.3732 105.3661 111.4184 110.6579 106.2465 102.9234 111.7697 105.4057 98.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.4644 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.3702 167.1326 172.998 168.2783 188.726 182.5673 177.6587 179.203 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -42.8664 74.4119 -165.6051 179.1811 -52.6771 57.1269 -174.7313 -61.3311 66.8107 128.8633 13.7963 52.7171 -56.2205 -74.7186 176.3438 137.2538 -110.8024 -108.1457 3.7982 -26.5281 -135.5256 80.1345 -28.863 -86.0859 22.7924 167.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201990893 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:.0863,-.8416,-.3378;.9577,-1.8952,-.635;-.4438,-1.0008,.9386;.8525,.3778,-.3529;-1.0019,-.7727,-1.2922;-2.052,.2595,-1.0364;3.9201,.625,-.2214;3.5925,-2.2873,1.745;-.5036,2.8788,-.727;-4.1145,-.3145,1.5347;3.3356,.3045,.4836;2.403,.3969,.1575;-2.7482,.9787,-.7928;-2.25,1.8716,-.7722;3.52,-.7782,.6406;-3.0592,.7639,.1593;-1.4264,3.1591,-.7579;-1.5763,3.5891,.0924;3.6814,-2.074,.8058;2.9189,-2.4894,.3754;-3.4479,.3818,1.5849;-2.6682,-.0558,1.9491;-.7013,-.7224,-2.2068; 0.000000 1.399167 0.000000 1.391233 2.289178 0.000000 1.440170 2.292833 2.291040 0.000000 1.449069 2.351949 2.310791 2.375815 0.000000 2.504604 3.723162 2.841728 2.986228 1.494499 0.000000 4.106351 3.911316 4.799215 3.080356 5.227416 6.038572 0.000000 4.326836 3.572205 4.312486 4.360254 5.712003 6.788494 3.529246 0.000000 3.786916 4.993459 4.222467 2.869482 3.728406 3.058515 4.990401 7.041161 0.000000 4.629358 5.738736 3.781581 5.358483 4.229583 3.345720 8.277765 7.958325 5.324617 0.000000 3.541984 3.426985 4.024243 2.621220 4.809060 5.598121 0.970256 2.893889 4.778267 7.549290 0.000000 2.673188 2.823220 3.266162 1.632454 3.881043 4.614289 1.580265 3.337671 3.923067 6.699285 0.992267 0.000000 3.399232 4.692247 3.496586 3.676877 2.523118 1.030161 6.702055 7.570453 2.941632 2.992700 6.252668 5.270304 0.000000 3.606699 4.949371 3.799960 3.468797 2.969873 1.645575 6.318799 7.600518 2.016563 3.684732 5.935601 4.968828 1.022706 0.000000 3.570893 3.072512 3.981248 3.072273 4.917604 5.910731 1.694664 1.871524 5.606517 7.700686 1.109411 1.691693 6.665678 6.504612 0.000000 3.566361 4.882294 3.249856 3.963923 2.949646 1.642769 6.991039 7.487969 3.433616 2.041619 6.419441 5.474488 1.024408 1.658190 6.774620 0.000000 4.297693 5.589681 4.598720 3.618422 3.990544 2.979412 5.940916 7.817780 0.964954 4.954566 5.689163 4.809575 2.550020 1.528458 6.474934 3.040440 0.000000 4.751837 6.084990 4.802639 4.050870 4.612143 3.547820 6.252552 7.998737 1.525363 4.874482 5.921822 5.101856 2.995199 2.037473 6.733915 3.191407 0.964579 0.000000 3.968781 3.086530 4.264632 3.918743 5.294147 6.458430 2.897653 0.967262 6.662861 8.025212 2.424956 2.856525 7.294790 7.296513 1.316216 7.342166 7.477965 7.760320 0.000000 3.353711 2.284819 3.720362 3.608501 4.593504 5.853179 3.325362 1.539634 6.461139 7.452733 2.826858 2.940114 6.745960 6.859483 1.833018 6.809423 7.216058 7.565363 0.969165 0.000000 4.205246 5.433376 3.369527 4.716838 3.948841 2.972367 7.590082 7.531096 4.499960 0.965229 6.872737 6.022508 2.549413 3.034935 7.126656 1.526253 4.158001 4.002179 7.580584 7.088219 0.000000 3.665323 4.817442 2.619535 4.228763 3.714324 3.064713 6.969947 6.649673 4.523207 1.526594 6.190546 5.397369 2.931643 3.360863 6.366175 2.006997 4.382416 4.233762 6.760041 6.294025 0.965411 0.000000 2.031756 2.568713 3.168219 2.657434 0.964106 2.039195 5.207220 6.041778 3.898426 5.080857 4.958786 4.059528 3.013764 3.344427 5.092189 3.656145 4.206094 4.963979 5.487349 4.784984 4.810440 4.645933 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:-.371,-.5464,.5171;-1.5714,-1.0443,1.0354;-.0308,-1.2267,-.6479;-.5805,.8378,.1794;.711,-.681,1.4715;2.0689,-.2636,1.0072;-3.2923,2.2595,-.157;-4.286,-.934,-1.2839;1.6862,2.5832,-.0433;3.5612,-2.2579,-1.2266;-2.9313,1.5617,-.7263;-2.0216,1.3499,-.3915;2.9784,.0249,.6189;2.8804,1.0051,.3441;-3.5444,.6449,-.606;3.1164,-.5328,-.2292;2.6439,2.4648,-.0424;2.9,2.5646,-.9669;-4.2225,-.4704,-.4373;-3.6655,-1.0331,.1217;3.2285,-1.39,-1.487;2.3175,-1.5529,-1.762;.5141,-.2816,2.3266; 1.2343190 0.4387776 0.3907160 -24.65530 -24.64466 -24.64370 -19.20061 -19.17624 -19.17240 -19.15477 -19.15461 -19.12755 -6.85594 -1.20682 -1.16332 -1.15916 -1.10312 -1.08123 -1.06242 -1.04520 -1.03884 -1.01332 -0.60227 -0.59344 -0.57876 -0.57697 -0.57287 -0.57186 -0.55457 -0.55374 -0.53463 -0.51046 -0.50211 -0.45763 -0.44869 -0.43461 -0.42516 -0.42320 -0.41923 -0.41222 -0.40936 -0.39564 -0.38913 -0.37498 -0.37117 -0.36507 -0.35075 -0.34798 -0.32957 -0.01128 0.00747 0.02025 0.02391 0.05327 0.06802 0.08392 0.08536 0.10331 0.11295 0.12093 0.12783 0.13655 0.13730 0.13916 0.15008 0.15559 0.16020 0.16560 0.16672 0.17338 0.18080 0.18597 0.19121 0.19666 0.19945 0.20960 0.21845 0.22810 0.23416 0.23625 0.24443 0.25128 0.25935 0.27078 0.27626 0.28397 0.28953 0.29323 0.29617 0.30382 0.31116 0.32142 0.33478 0.34000 0.35788 0.36468 0.37615 0.37891 0.39015 0.40882 0.42797 0.43922 0.46120 0.47347 0.48083 0.48376 0.49210 0.50330 0.50520 0.51499 0.52614 0.53714 0.54846 0.56284 0.57434 0.58544 0.59780 0.61072 0.61573 0.64220 0.65665 0.67461 0.76485 0.87763 0.89834 0.91627 0.93333 0.94774 0.95948 0.96353 0.96978 0.97800 0.99344 0.99478 1.00317 1.01720 1.03333 1.03660 1.05748 1.07134 1.08048 1.11744 1.14712 1.16314 1.18911 1.19131 1.22650 1.24680 1.26349 1.27454 1.28446 1.32245 1.32506 1.34912 1.35259 1.36910 1.37157 1.38962 1.39946 1.40561 1.41339 1.42563 1.43573 1.45268 1.46134 1.47946 1.49206 1.49853 1.53463 1.55685 1.57040 1.58468 1.60642 1.62140 1.63229 1.64175 1.66024 1.68333 1.70447 1.72447 1.75924 1.78769 1.81501 1.84162 1.84772 1.91114 1.94973 1.96438 1.97595 1.98260 1.99255 1.99946 2.03956 2.05123 2.07382 2.08301 2.13902 2.16045 2.23621 2.25972 2.31304 2.32319 2.32965 2.37128 2.41050 2.51412 2.54228 2.58647 2.59343 2.60007 2.61510 2.64098 2.64981 2.68056 2.72776 2.78413 2.78948 2.82519 2.85404 3.10123 3.12231 3.13073 3.13660 3.13892 3.15355 3.19080 3.19834 3.21006 3.23803 3.26388 3.28320 3.29261 3.29641 3.30339 3.30580 3.45727 3.49674 3.50825 3.64381 3.65623 3.67904 3.76747 3.78692 3.79446 3.80056 3.82002 3.82901 3.84204 3.84766 3.85570 3.86098 3.86996 3.87565 3.89534 3.91299 3.91980 3.96280 4.01191 4.09474 4.23682 4.25036 4.37560 4.64990 4.66426 4.93847 4.94145 4.96350 5.02753 5.09963 5.14208 5.27739 5.31087 5.34616 5.40106 5.54248 5.56624 5.58491 5.58703 5.61644 5.75882 5.78146 5.85072 6.29598 6.31190 6.35028 6.40038 6.43809 6.48149 6.54752 6.57979 6.65633 14.56629 49.82560 49.84969 49.86198 49.87515 49.90438 49.95740 66.82973 66.83683 66.84305 1-A. -3.9294 3.8231 -3.3094 6.4038 -10.8083 -39.5379 -52.6626 -10.6350 0.6230 3.4389 23.5280 -5.2017 -18.3263 -10.6350 0.6230 3.4389 -100.1713 13.7437 7.3692 -3.9041 -12.7362 -57.1728 -8.8228 0.2833 -28.0787 -17.3787 -1786.6833 -505.2200 -282.1053 -119.0343 76.8775 -129.9206 2.8393 29.4791 13.7972 -237.1933 -394.2637 -142.7938 31.4534 -72.1157 26.6091 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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; 0.000000 1.418778 0.000000 1.409141 2.309590 0.000000 1.462199 2.312020 2.311602 0.000000 1.435656 2.370201 2.327060 2.390724 0.000000 2.507168 3.775419 2.862125 2.956979 1.555289 0.000000 4.201013 4.022933 4.744172 3.166566 5.389230 6.119318 0.000000 4.054990 3.295542 3.920021 4.222395 5.417579 6.490721 3.572103 0.000000 2.994179 4.166564 3.457223 1.941787 3.239009 2.803514 4.242207 5.947364 0.000000 4.344710 5.463839 3.380635 5.066615 4.130301 3.365534 7.817663 7.044855 4.983298 0.000000 3.568470 3.487517 3.908932 2.660100 4.868091 5.575084 0.971077 2.936356 3.884988 6.980918 0.000000 2.758679 2.948763 3.244391 1.689495 3.978968 4.618327 1.583365 3.354085 2.969597 6.254635 0.988846 0.000000 3.329052 4.680652 3.421551 3.538940 2.565817 1.022942 6.623029 7.157487 2.831173 3.096642 6.066879 5.113573 0.000000 3.401056 4.781661 3.595196 3.173715 2.922692 1.604512 6.067230 7.059381 1.988759 3.731715 5.580123 4.627735 1.018145 0.000000 3.470068 3.009916 3.755471 2.998776 4.842506 5.781956 1.703072 1.906617 4.582890 7.019250 1.105975 1.667972 6.393616 6.065942 0.000000 3.411556 4.776001 3.075746 3.761575 2.914280 1.609722 6.770653 6.934013 3.213278 2.129731 6.098817 5.208603 1.019573 1.633767 6.365570 0.000000 3.747257 5.005430 4.100091 2.871025 3.714755 2.877466 5.147217 6.872759 0.972236 4.962762 4.815461 3.924314 2.585808 1.583780 5.541579 3.045534 0.000000 4.296999 5.567171 4.389955 3.375817 4.443250 3.552869 5.316191 7.043607 1.541993 5.004050 4.939292 4.148749 3.108847 2.135634 5.736314 3.314330 0.966656 0.000000 3.651723 2.765827 3.854947 3.698167 4.982254 6.140040 2.937743 0.968143 5.503114 7.163361 2.437510 2.807958 6.864846 6.720983 1.336110 6.778216 6.459643 6.726951 0.000000 2.881697 1.847097 3.197169 3.222928 4.136294 5.387886 3.335426 1.555692 5.127147 6.526753 2.775018 2.801490 6.179330 6.138503 1.822823 6.121768 6.062848 6.428001 0.976635 0.000000 3.794782 5.025028 2.860115 4.304522 3.731637 2.899469 7.011481 6.558542 4.097158 0.966676 6.194348 5.452715 2.579373 3.013894 6.336315 1.572759 4.094525 4.087167 6.625769 6.044524 0.000000 3.049155 4.183997 1.949758 3.686620 3.244985 2.816572 6.299641 5.610938 3.890885 1.542191 5.447584 4.749463 2.823318 3.198800 5.486379 1.972171 4.118819 4.185132 5.695092 5.109873 0.971955 0.000000 2.013343 2.566438 3.180584 2.672032 0.965658 2.110665 5.446792 5.790626 3.504427 5.037498 5.080915 4.199035 3.096998 3.351453 5.072319 3.660295 3.973289 4.816046 5.219877 4.375205 4.643112 4.199971 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:-.235,-.583,.5855;-1.4621,-1.1113,1.0629;.0646,-1.149,-.6697;-.4463,.8485,.3754;.8498,-.8189,1.4959;2.2182,-.2719,.9989;-3.2068,2.2626,-.2626;-3.8125,-1.1173,-1.2472;1.0181,2.0887,.0787;3.1562,-2.0446,-1.7037;-2.7397,1.5725,-.7613;-1.8506,1.4496,-.3463;3.0162,.1275,.4988;2.718,1.0786,.2911;-3.2572,.6026,-.6401;3.0279,-.3744,-.3885;1.9279,2.4307,.0547;2.0539,2.7604,-.8452;-3.7457,-.6211,-.4186;-3.037,-1.0488,.0997;2.7296,-1.1771,-1.7077;1.7845,-1.3535,-1.5652;.6517,-.5182,2.3919; 1.2059647 0.5240191 0.4665220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.54594609e+00 1.50413721e+00 -1.30201800e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.005593068 0.000291580 -0.005599250 0.008621094 -0.007062617 -0.001049120 -0.004340099 -0.000306131 0.008554031 0.003432912 0.006730224 -0.000552657 -0.002167833 -0.000307649 -0.000926910 0.000775181 -0.000158515 -0.000302345 0.000904321 0.000957325 -0.000364390 0.000641022 -0.000758333 0.001973691 0.003173013 -0.000947796 -0.000732668 -0.002428063 -0.001046229 0.000336203 -0.000042401 0.000657076 -0.000252117 -0.000281684 -0.000255124 0.000117494 -0.002123757 0.000442085 0.000945425 -0.001016329 -0.002274779 -0.000358394 -0.000649156 0.001841117 -0.000470372 0.000924214 0.001246134 -0.002539950 -0.000454363 0.001427703 -0.001073210 -0.000735217 0.002265381 0.002314879 0.000388825 -0.001545218 0.000197013 -0.002273144 -0.000684909 -0.001925697 -0.001115166 0.000640948 0.000986097 0.003045681 -0.000863088 0.001221632 0.001314016 -0.000289186 -0.000499384 0.008621094 0.002517384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017077848170 -784.017077849866 -0.000000001696 -784.017077850170 -0.000000000304 -784.017077850412 -0.000000000242 -784.017077850 4 7.814099616579e+02 -3.224110187697e+03 9.689346323775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33013.600S Thu Jun 29 01:47:42 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 1.000299 -0.430976 -0.469034 -0.472230 -0.812564 0.554181 0.372133 0.347941 0.330021 0.330840 -0.553225 0.403413 -0.780911 0.532622 0.570502 0.526038 -0.603992 0.327141 -0.580243 0.361491 -0.616168 0.335835 0.326886 1.00000 -24.66417 -24.65716 -24.65582 -19.20538 -19.18558 -19.16958 -19.14850 -19.14819 -19.13397 -6.87020 -1.21267 -1.17044 -1.16881 -1.10582 -1.09172 -1.05597 -1.03667 -1.03316 -1.02036 -0.60641 -0.59506 -0.58555 -0.58076 -0.57601 -0.56940 -0.55657 -0.55218 -0.53535 -0.51598 -0.50822 -0.45771 -0.45295 -0.43938 -0.43240 -0.42596 -0.42012 -0.41642 -0.41261 -0.40216 -0.39686 -0.38559 -0.37577 -0.36634 -0.34686 -0.34445 -0.33637 -0.01046 0.01238 0.02263 0.02364 0.05944 0.07582 0.08135 0.08697 0.10782 0.11516 0.12187 0.13552 0.13786 0.14075 0.14762 0.15326 0.15726 0.16439 0.16593 0.17617 0.17866 0.18145 0.18950 0.19459 0.19864 0.20116 0.21504 0.22024 0.22916 0.23657 0.24156 0.24562 0.25718 0.26412 0.27266 0.27442 0.27727 0.28376 0.29110 0.30070 0.31004 0.31339 0.32244 0.33085 0.34245 0.35240 0.36682 0.37992 0.39602 0.40583 0.42704 0.42785 0.46383 0.47595 0.47978 0.48537 0.49189 0.49517 0.51236 0.52110 0.52408 0.53220 0.53831 0.55247 0.56685 0.56872 0.57915 0.59205 0.62160 0.63255 0.66042 0.67538 0.67833 0.76544 0.88498 0.89885 0.92545 0.93936 0.95136 0.96094 0.96963 0.98747 0.99672 1.00617 1.01459 1.02001 1.03890 1.04257 1.04845 1.06152 1.07273 1.08292 1.11447 1.16285 1.18638 1.19591 1.20125 1.22099 1.24557 1.25965 1.28115 1.29794 1.31090 1.33606 1.34242 1.35550 1.36296 1.37056 1.38499 1.39922 1.40848 1.41190 1.41981 1.43359 1.44409 1.45248 1.45989 1.48286 1.49146 1.50842 1.53112 1.56350 1.58899 1.60923 1.61545 1.63506 1.65135 1.66006 1.70938 1.71929 1.72827 1.76914 1.78165 1.81373 1.82036 1.84325 1.90378 1.93986 1.98159 1.98768 2.00240 2.00302 2.03229 2.06489 2.12067 2.15274 2.15829 2.17582 2.20324 2.23125 2.26650 2.29412 2.33059 2.36336 2.39108 2.41913 2.49880 2.54389 2.59787 2.60734 2.62020 2.64669 2.66539 2.70226 2.71025 2.72877 2.77682 2.79165 2.80774 2.87329 3.08721 3.09862 3.11621 3.12861 3.14293 3.15185 3.16439 3.18300 3.20532 3.22496 3.26115 3.27028 3.29532 3.30088 3.31974 3.32293 3.45753 3.46171 3.50833 3.66540 3.67052 3.68011 3.76443 3.78736 3.79266 3.80275 3.81747 3.82821 3.83680 3.84030 3.84548 3.86120 3.87377 3.88552 3.89098 3.89636 3.91495 3.94436 3.96406 4.07519 4.19794 4.21323 4.34970 4.63770 4.65879 4.94181 4.95889 4.96330 5.03868 5.09828 5.16205 5.28742 5.30348 5.35508 5.38082 5.53711 5.58462 5.59334 5.60748 5.62376 5.66991 5.68312 5.80607 6.28952 6.31572 6.37523 6.40629 6.44434 6.54717 6.59875 6.61672 6.66610 14.53726 49.82064 49.84708 49.86321 49.87788 49.89925 49.95542 66.82020 66.83295 66.83725 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 1.070467 -0.448299 -0.478700 -0.517846 -0.767358 0.518602 0.377550 0.347422 0.331906 0.337518 -0.521647 0.395441 -0.666851 0.491126 0.562683 0.493349 -0.627691 0.327385 -0.607454 0.357064 -0.652116 0.346899 0.330549 1.00000 -1.47526133e+00 1.34479660e+00 -1.10733021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7497 3.4181 -2.8146 5.8022 -21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534 18.0982 -3.5704 -14.5278 -13.0299 3.3860 2.3534 -67.0827 13.8938 18.0212 -14.2330 3.7074 -49.2618 -6.2591 -5.0312 -33.7896 -11.1330 -1492.7691 -519.9452 -324.4640 -153.8109 51.9093 -106.2464 -6.6704 40.6686 8.8291 -200.0344 -329.5037 -142.0591 54.1468 -60.2024 9.2137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0170779 5.479E-9 3.724E-5 17.8875312,-8.3629592,-9.524572,1.9590483,1.3862269,-3.0912091 C01 [X(B1F3H13O6)] 1.8621251 0.9378329 0.9295234 0.000046779 0.000016749 0.000005043 -0.000039205 0.000006207 -0.000017069 -0.000039107 -0.000016820 0.000047710 -0.000003003 -0.000005031 -0.000010218 0.000043470 -0.000008771 -0.000042199 0.000019005 0.000025670 0.000000296 0.000036069 -0.000013727 0.000009052 -0.000017105 -0.000004542 0.000049507 0.000020203 -0.000012548 -0.000019214 -0.000020426 0.000034445 -0.000032859 -0.000100513 0.000024144 0.000009517 0.000062272 -0.000023202 0.000031787 -0.000019834 0.000060332 -0.000026330 0.000050013 0.000040478 -0.000037319 -0.000002463 -0.000178027 0.000062996 -0.000010136 -0.000019182 -0.000023866 0.000038842 -0.000014376 0.000001452 0.000012110 0.000011197 -0.000010292 -0.000060456 0.000028184 -0.000011654 -0.000004165 -0.000002668 0.000026835 -0.000030484 0.000041117 0.000000211 -0.000001907 0.000011995 -0.000022976 0.000020041 -0.000001624 0.000009590 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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF91 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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; Optimization basicity/ CONF91 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/CONF91/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4188 1.4091 1.4622 1.4357 1.6895 1.5553 0.9657 1.0229 0.9711 0.9681 0.9722 0.9667 0.9888 1.106 1.0181 1.0196 1.5838 1.3361 1.5728 0.9667 0.9766 0.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.5131 106.7318 112.2697 107.2178 109.7678 111.1733 121.9957 113.8525 112.4749 111.5535 107.7735 109.9895 105.4079 103.6461 104.018 106.5975 99.3732 105.3661 111.4184 110.6579 106.2465 102.9234 111.7697 105.4057 98.8658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.3702 167.1326 172.998 168.2783 188.726 182.5673 177.6587 179.203 179.4631 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -42.8664 74.4119 -165.6051 179.1811 -52.6771 57.1269 -174.7313 -61.3311 66.8107 128.8633 13.7963 52.7171 -56.2205 -74.7186 176.3438 137.2538 -110.8024 -108.1457 3.7982 -26.5281 -135.5256 80.1345 -28.863 -86.0859 22.7924 167.4059 -83.7158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00028 0.00102 0.00165 0.00273 0.00375 0.00565 0.00611 0.00677 0.00874 0.01129 0.01273 0.01744 0.01832 0.02025 0.02099 0.02233 0.02540 0.02789 0.02883 0.03228 0.03604 0.03697 0.03737 0.04000 0.04208 0.04457 0.04760 0.05214 0.05693 0.06193 0.06516 0.07069 0.07538 0.07665 0.07851 0.08785 0.08882 0.08944 0.09294 0.09941 0.13053 0.16468 0.17988 0.23169 0.24361 0.27689 0.28594 0.34083 0.35647 0.37750 0.38531 0.43557 0.43831 0.47499 0.49434 0.49814 0.50754 0.51750 0.52232 0.52266 0.52328 0.60693 0.87962 Angle between quadratic step and forces= 72.95 degrees. 1 2 3 0.01442304 0.00007714 0.00000000 0.00003317 0.00000065 0.00000065 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 2.68110 2.66289 2.76315 2.71300 3.19268 2.93907 1.82483 1.93308 1.83507 1.82953 1.83726 1.82675 1.86865 2.08999 1.92402 1.92671 2.99291 2.52488 2.97208 1.82672 1.84557 1.83673 1.91136 1.86282 1.95948 1.87130 1.91581 1.94034 2.12923 1.98710 1.96306 1.94698 1.88100 1.91968 1.83971 1.80897 1.81546 1.86048 1.73439 1.83898 1.94462 1.93134 1.85435 1.79635 1.95075 1.83968 1.72553 3.01007 2.90371 2.91701 3.01939 2.93701 3.29389 3.18640 3.10073 3.12768 3.13222 -0.74816 1.29873 -2.89035 3.12730 -0.91939 0.99705 -3.04964 -1.07043 1.16607 2.24909 0.24079 0.92009 -0.98123 -1.30409 3.07778 2.39553 -1.93387 -1.88750 0.06629 -0.46300 -2.36537 1.39861 -0.50375 -1.50248 0.39780 2.92178 -1.46112 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00000 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00009 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00024 -0.00073 -0.00002 0.00809 0.00203 -0.00005 -0.00033 -0.00015 0.00015 0.00007 0.00001 -0.00106 0.00795 0.00031 0.00030 -0.00122 -0.01412 -0.00139 -0.00000 0.00030 0.00002 -0.00026 0.00004 -0.00026 0.00031 -0.00023 0.00043 -0.00091 0.00011 0.00024 -0.00075 -0.00004 0.00087 -0.00020 -0.00053 0.00006 0.00010 -0.00016 0.00020 -0.00038 -0.00085 0.00100 0.00234 -0.00079 0.00003 0.00088 -0.00178 -0.00621 -0.00031 0.00059 0.00106 -0.00151 0.00250 -0.00013 0.00017 -0.00129 -0.01375 -0.01388 -0.01372 -0.00012 -0.00086 0.00055 -0.00019 0.00005 -0.00069 0.00126 0.00147 0.00426 0.00431 0.00525 0.00530 -0.00234 -0.00037 -0.00184 0.00014 -0.00236 -0.00242 -0.00252 -0.00258 -0.00148 -0.00091 -0.00110 -0.00053 0.00040 0.00024 -0.00073 -0.00002 0.00809 0.00203 -0.00005 -0.00033 -0.00015 0.00015 0.00007 0.00001 -0.00106 0.00795 0.00031 0.00030 -0.00122 -0.01412 -0.00139 -0.00000 0.00030 0.00002 -0.00026 0.00004 -0.00026 0.00031 -0.00023 0.00043 -0.00091 0.00011 0.00024 -0.00075 -0.00004 0.00088 -0.00020 -0.00053 0.00006 0.00010 -0.00016 0.00020 -0.00038 -0.00085 0.00100 0.00234 -0.00079 0.00003 0.00088 -0.00178 -0.00621 -0.00031 0.00059 0.00106 -0.00151 0.00250 -0.00013 0.00017 -0.00129 -0.01375 -0.01388 -0.01372 -0.00012 -0.00086 0.00055 -0.00019 0.00005 -0.00069 0.00126 0.00147 0.00426 0.00431 0.00525 0.00530 -0.00235 -0.00037 -0.00183 0.00014 -0.00236 -0.00242 -0.00252 -0.00258 -0.00148 -0.00091 -0.00110 -0.00053 2.68150 2.66313 2.76243 2.71298 3.20078 2.94110 1.82478 1.93275 1.83492 1.82968 1.83733 1.82677 1.86759 2.09794 1.92433 1.92702 2.99169 2.51076 2.97069 1.82671 1.84587 1.83675 1.91110 1.86286 1.95922 1.87161 1.91558 1.94077 2.12832 1.98721 1.96330 1.94622 1.88096 1.92056 1.83952 1.80843 1.81552 1.86058 1.73423 1.83918 1.94424 1.93050 1.85535 1.79869 1.94996 1.83970 1.72641 3.00830 2.89750 2.91670 3.01997 2.93807 3.29238 3.18890 3.10060 3.12786 3.13093 -0.76191 1.28485 -2.90408 3.12718 -0.92025 0.99761 -3.04983 -1.07038 1.16538 2.25035 0.24226 0.92434 -0.97692 -1.29884 3.08308 2.39319 -1.93423 -1.88933 0.06643 -0.46536 -2.36779 1.39609 -0.50634 -1.50396 0.39689 2.92069 -1.46164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.044792 0.014434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.399224e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 689.7600987244 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) -0.0222545246 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.418778 0.000000 1.409141 2.309590 0.000000 1.462199 2.312020 2.311602 0.000000 1.435656 2.370201 2.327060 2.390724 0.000000 2.507168 3.775419 2.862125 2.956979 1.555289 0.000000 4.201013 4.022933 4.744172 3.166566 5.389230 6.119318 0.000000 4.054990 3.295542 3.920021 4.222395 5.417579 6.490721 3.572103 0.000000 2.994179 4.166564 3.457223 1.941787 3.239009 2.803514 4.242207 5.947364 0.000000 4.344710 5.463839 3.380635 5.066615 4.130301 3.365534 7.817663 7.044855 4.983298 0.000000 3.568470 3.487517 3.908932 2.660100 4.868091 5.575084 0.971077 2.936356 3.884988 6.980918 0.000000 2.758679 2.948763 3.244391 1.689495 3.978968 4.618327 1.583365 3.354085 2.969597 6.254635 0.988846 0.000000 3.329052 4.680652 3.421551 3.538940 2.565817 1.022942 6.623029 7.157487 2.831173 3.096642 6.066879 5.113573 0.000000 3.401056 4.781661 3.595196 3.173715 2.922692 1.604512 6.067230 7.059381 1.988759 3.731715 5.580123 4.627735 1.018145 0.000000 3.470068 3.009916 3.755471 2.998776 4.842506 5.781956 1.703072 1.906617 4.582890 7.019250 1.105975 1.667972 6.393616 6.065942 0.000000 3.411556 4.776001 3.075746 3.761575 2.914280 1.609722 6.770653 6.934013 3.213278 2.129731 6.098817 5.208603 1.019573 1.633767 6.365570 0.000000 3.747257 5.005430 4.100091 2.871025 3.714755 2.877466 5.147217 6.872759 0.972236 4.962762 4.815461 3.924314 2.585808 1.583780 5.541579 3.045534 0.000000 4.296999 5.567171 4.389955 3.375817 4.443250 3.552869 5.316191 7.043607 1.541993 5.004050 4.939292 4.148749 3.108847 2.135634 5.736314 3.314330 0.966656 0.000000 3.651723 2.765827 3.854947 3.698167 4.982254 6.140040 2.937743 0.968143 5.503114 7.163361 2.437510 2.807958 6.864846 6.720983 1.336110 6.778216 6.459643 6.726951 0.000000 2.881697 1.847097 3.197169 3.222928 4.136294 5.387886 3.335426 1.555692 5.127147 6.526753 2.775018 2.801490 6.179330 6.138503 1.822823 6.121768 6.062848 6.428001 0.976635 0.000000 3.794782 5.025028 2.860115 4.304522 3.731637 2.899469 7.011481 6.558542 4.097158 0.966676 6.194348 5.452715 2.579373 3.013894 6.336315 1.572759 4.094525 4.087167 6.625769 6.044524 0.000000 3.049155 4.183997 1.949758 3.686620 3.244985 2.816572 6.299641 5.610938 3.890885 1.542191 5.447584 4.749463 2.823318 3.198800 5.486379 1.972171 4.118819 4.185132 5.695092 5.109873 0.971955 0.000000 2.013343 2.566438 3.180584 2.672032 0.965658 2.110665 5.446792 5.790626 3.504427 5.037498 5.080915 4.199035 3.096998 3.351453 5.072319 3.660295 3.973289 4.816046 5.219877 4.375205 4.643112 4.199971 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:-.235,-.583,.5855;-1.4621,-1.1113,1.0629;.0646,-1.149,-.6697;-.4463,.8485,.3754;.8498,-.8189,1.4959;2.2182,-.2719,.9989;-3.2068,2.2626,-.2626;-3.8125,-1.1173,-1.2472;1.0181,2.0887,.0787;3.1562,-2.0446,-1.7037;-2.7397,1.5725,-.7613;-1.8506,1.4496,-.3463;3.0162,.1275,.4988;2.718,1.0786,.2911;-3.2572,.6026,-.6401;3.0279,-.3744,-.3885;1.9279,2.4307,.0547;2.0539,2.7604,-.8452;-3.7457,-.6211,-.4186;-3.037,-1.0488,.0997;2.7296,-1.1771,-1.7077;1.7845,-1.3535,-1.5652;.6517,-.5182,2.3919; 1.2059647 0.5240191 0.4665220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017077850407 -784.017077850 1 7.814099871278e+02 -3.224110190734e+03 9.689346099446e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.88D+01 9.34D-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= 1.43D+00 1.31D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.81D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.43D-05 6.03D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.12D-08 3.08D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-11 8.04D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.79D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.138 0.710 81.100 -0.374 0.486 75.163 76.201 0.530 76.623 -0.646 0.678 72.636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3902.600S Thu Jun 29 01:56:43 2023 -24.66418 -24.65716 -24.65582 -19.20538 -19.18558 -19.16958 -19.14850 -19.14819 -19.13398 -6.87020 -1.21267 -1.17044 -1.16881 -1.10582 -1.09172 -1.05597 -1.03667 -1.03316 -1.02036 -0.60641 -0.59506 -0.58555 -0.58076 -0.57601 -0.56940 -0.55657 -0.55218 -0.53535 -0.51598 -0.50822 -0.45771 -0.45295 -0.43938 -0.43240 -0.42596 -0.42012 -0.41642 -0.41261 -0.40216 -0.39686 -0.38559 -0.37577 -0.36634 -0.34686 -0.34445 -0.33637 -0.01046 0.01238 0.02263 0.02364 0.05944 0.07582 0.08135 0.08697 0.10782 0.11516 0.12187 0.13552 0.13786 0.14075 0.14762 0.15326 0.15726 0.16439 0.16593 0.17617 0.17866 0.18145 0.18950 0.19459 0.19864 0.20116 0.21504 0.22024 0.22916 0.23657 0.24156 0.24562 0.25718 0.26412 0.27266 0.27442 0.27727 0.28376 0.29109 0.30070 0.31004 0.31339 0.32244 0.33085 0.34245 0.35240 0.36682 0.37992 0.39602 0.40583 0.42704 0.42785 0.46383 0.47595 0.47978 0.48537 0.49189 0.49517 0.51236 0.52110 0.52408 0.53220 0.53831 0.55247 0.56685 0.56872 0.57915 0.59205 0.62160 0.63255 0.66042 0.67538 0.67833 0.76544 0.88498 0.89885 0.92545 0.93936 0.95136 0.96094 0.96963 0.98747 0.99672 1.00617 1.01459 1.02001 1.03890 1.04257 1.04845 1.06152 1.07273 1.08292 1.11447 1.16285 1.18638 1.19591 1.20125 1.22099 1.24557 1.25965 1.28115 1.29794 1.31090 1.33606 1.34241 1.35550 1.36296 1.37056 1.38499 1.39922 1.40848 1.41190 1.41981 1.43359 1.44409 1.45248 1.45989 1.48286 1.49146 1.50842 1.53112 1.56350 1.58899 1.60923 1.61545 1.63506 1.65135 1.66006 1.70938 1.71929 1.72827 1.76914 1.78165 1.81373 1.82036 1.84325 1.90378 1.93986 1.98159 1.98768 2.00240 2.00302 2.03229 2.06489 2.12067 2.15274 2.15829 2.17582 2.20324 2.23125 2.26650 2.29412 2.33059 2.36336 2.39108 2.41913 2.49880 2.54389 2.59787 2.60734 2.62020 2.64669 2.66539 2.70226 2.71025 2.72877 2.77682 2.79165 2.80774 2.87329 3.08721 3.09862 3.11621 3.12861 3.14293 3.15185 3.16439 3.18300 3.20532 3.22496 3.26115 3.27028 3.29532 3.30088 3.31974 3.32293 3.45753 3.46171 3.50833 3.66540 3.67052 3.68011 3.76443 3.78736 3.79266 3.80275 3.81747 3.82821 3.83680 3.84030 3.84548 3.86120 3.87377 3.88552 3.89097 3.89636 3.91495 3.94436 3.96406 4.07519 4.19794 4.21323 4.34970 4.63770 4.65879 4.94181 4.95889 4.96330 5.03868 5.09828 5.16205 5.28742 5.30348 5.35508 5.38082 5.53711 5.58462 5.59334 5.60748 5.62376 5.66991 5.68312 5.80607 6.28952 6.31572 6.37523 6.40629 6.44434 6.54717 6.59875 6.61672 6.66610 14.53726 49.82064 49.84708 49.86320 49.87788 49.89925 49.95542 66.82020 66.83295 66.83725 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 1.070468 -0.448298 -0.478700 -0.517846 -0.767359 0.518602 0.377550 0.347423 0.331906 0.337518 -0.521647 0.395442 -0.666851 0.491126 0.562683 0.493349 -0.627690 0.327385 -0.607454 0.357064 -0.652116 0.346899 0.330549 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 1.070468 -0.448298 -0.478700 -0.517846 -0.436810 0.814028 0.836226 0.031600 0.097032 0.032301 1.00000 -1.47526177e+00 1.34479646e+00 -1.10732985e+00 8.01379785e+01 7.09992803e-01 8.10998717e+01 -3.73551986e-01 4.86149972e-01 7.51633327e+01 -16.8123 -13.6762 -0.0006 -0.0004 0.0007 7.4586 18.8987 35.5526 44.4575 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 -784.0170779 4.086E-9 3.724E-5 0.1721156 0.1904866 -783.8265913 -783.8256471 -783.8938512 17.8875282,-8.3629564,-9.5245718,1.9590468,1.3862267,-3.091208 C01 [X(B1F3H13O6)] 1.8621255 0.9378325 0.9295231 2.4642007 -0.009706 0.1524388 0.0368873 2.2790757 0.0070385 0.0499555 -0.017371 2.2834902 -1.1320223 0.4215247 -0.0379385 0.4253764 -0.9748737 -0.0466703 -0.0341947 -0.0560599 -0.6550449 -0.8029163 0.0148056 0.2532896 0.0004129 -0.5926107 0.0396117 0.3153106 0.05617 -1.213172 -1.1103729 -0.3064735 -0.1372887 -0.3467415 -1.246876 -0.0185714 -0.1204535 -0.0019591 -0.6287157 -1.359858 0.2268045 -0.3250761 0.2068253 -1.071554 -0.1046534 -0.3405077 -0.0717845 -1.0815121 0.8904199 -0.5388265 -0.1768268 -0.575427 0.9801149 0.2457438 -0.2102291 0.2640427 0.4741847 0.4705759 0.0708588 -0.0336001 0.0655954 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0.000009512 0.000062331 -0.000023197 0.000031805 -0.000019891 0.000060333 -0.000026377 0.000050058 0.000040512 -0.000037315 -0.000002477 -0.000177912 0.000062987 -0.000010132 -0.000019205 -0.000023817 0.000038850 -0.000014411 0.000001469 0.000012115 0.000011188 -0.000010305 -0.000060300 0.000028166 -0.000011694 -0.000004304 -0.000002673 0.000026755 -0.000030474 0.000041112 0.000000195 -0.000001923 0.000012000 -0.000022968 0.000020058 -0.000001611 0.000009500 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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; Gaussian 16 29-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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; 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/ CONF91 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 46 689.7600987244 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) -0.0222545246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418778 0.000000 1.409141 2.309590 0.000000 1.462199 2.312020 2.311602 0.000000 1.435656 2.370201 2.327060 2.390724 0.000000 2.507168 3.775419 2.862125 2.956979 1.555289 0.000000 4.201013 4.022933 4.744172 3.166566 5.389230 6.119318 0.000000 4.054990 3.295542 3.920021 4.222395 5.417579 6.490721 3.572103 0.000000 2.994179 4.166564 3.457223 1.941787 3.239009 2.803514 4.242207 5.947364 0.000000 4.344710 5.463839 3.380635 5.066615 4.130301 3.365534 7.817663 7.044855 4.983298 0.000000 3.568470 3.487517 3.908932 2.660100 4.868091 5.575084 0.971077 2.936356 3.884988 6.980918 0.000000 2.758679 2.948763 3.244391 1.689495 3.978968 4.618327 1.583365 3.354085 2.969597 6.254635 0.988846 0.000000 3.329052 4.680652 3.421551 3.538940 2.565817 1.022942 6.623029 7.157487 2.831173 3.096642 6.066879 5.113573 0.000000 3.401056 4.781661 3.595196 3.173715 2.922692 1.604512 6.067230 7.059381 1.988759 3.731715 5.580123 4.627735 1.018145 0.000000 3.470068 3.009916 3.755471 2.998776 4.842506 5.781956 1.703072 1.906617 4.582890 7.019250 1.105975 1.667972 6.393616 6.065942 0.000000 3.411556 4.776001 3.075746 3.761575 2.914280 1.609722 6.770653 6.934013 3.213278 2.129731 6.098817 5.208603 1.019573 1.633767 6.365570 0.000000 3.747257 5.005430 4.100091 2.871025 3.714755 2.877466 5.147217 6.872759 0.972236 4.962762 4.815461 3.924314 2.585808 1.583780 5.541579 3.045534 0.000000 4.296999 5.567171 4.389955 3.375817 4.443250 3.552869 5.316191 7.043607 1.541993 5.004050 4.939292 4.148749 3.108847 2.135634 5.736314 3.314330 0.966656 0.000000 3.651723 2.765827 3.854947 3.698167 4.982254 6.140040 2.937743 0.968143 5.503114 7.163361 2.437510 2.807958 6.864846 6.720983 1.336110 6.778216 6.459643 6.726951 0.000000 2.881697 1.847097 3.197169 3.222928 4.136294 5.387886 3.335426 1.555692 5.127147 6.526753 2.775018 2.801490 6.179330 6.138503 1.822823 6.121768 6.062848 6.428001 0.976635 0.000000 3.794782 5.025028 2.860115 4.304522 3.731637 2.899469 7.011481 6.558542 4.097158 0.966676 6.194348 5.452715 2.579373 3.013894 6.336315 1.572759 4.094525 4.087167 6.625769 6.044524 0.000000 3.049155 4.183997 1.949758 3.686620 3.244985 2.816572 6.299641 5.610938 3.890885 1.542191 5.447584 4.749463 2.823318 3.198800 5.486379 1.972171 4.118819 4.185132 5.695092 5.109873 0.971955 0.000000 2.013343 2.566438 3.180584 2.672032 0.965658 2.110665 5.446792 5.790626 3.504427 5.037498 5.080915 4.199035 3.096998 3.351453 5.072319 3.660295 3.973289 4.816046 5.219877 4.375205 4.643112 4.199971 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:-.235,-.583,.5855;-1.4621,-1.1113,1.0629;.0646,-1.149,-.6697;-.4463,.8485,.3754;.8498,-.8189,1.4959;2.2182,-.2719,.9989;-3.2068,2.2626,-.2626;-3.8125,-1.1173,-1.2472;1.0181,2.0887,.0787;3.1562,-2.0446,-1.7037;-2.7397,1.5725,-.7613;-1.8506,1.4496,-.3463;3.0162,.1275,.4988;2.718,1.0786,.2911;-3.2572,.6026,-.6401;3.0279,-.3744,-.3885;1.9279,2.4307,.0547;2.0539,2.7604,-.8452;-3.7457,-.6211,-.4186;-3.037,-1.0488,.0997;2.7296,-1.1771,-1.7077;1.7845,-1.3535,-1.5652;.6517,-.5182,2.3919; 1.2059647 0.5240191 0.4665220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017077850414 -784.017077850 1 7.814099516271e+02 -3.224110179385e+03 9.689346340965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT98.200S Thu Jun 29 01:56:58 2023 -24.66417 -24.65716 -24.65582 -19.20538 -19.18558 -19.16958 -19.14850 -19.14819 -19.13397 -6.87020 -1.21267 -1.17044 -1.16881 -1.10582 -1.09172 -1.05597 -1.03667 -1.03316 -1.02036 -0.60641 -0.59506 -0.58555 -0.58076 -0.57601 -0.56940 -0.55657 -0.55218 -0.53535 -0.51598 -0.50822 -0.45771 -0.45295 -0.43938 -0.43240 -0.42596 -0.42012 -0.41642 -0.41261 -0.40216 -0.39686 -0.38559 -0.37577 -0.36634 -0.34686 -0.34445 -0.33637 -0.01046 0.01238 0.02263 0.02364 0.05944 0.07582 0.08135 0.08697 0.10782 0.11516 0.12187 0.13552 0.13786 0.14075 0.14762 0.15326 0.15726 0.16439 0.16593 0.17617 0.17866 0.18145 0.18950 0.19459 0.19864 0.20116 0.21504 0.22024 0.22916 0.23657 0.24156 0.24562 0.25718 0.26412 0.27266 0.27442 0.27727 0.28376 0.29110 0.30070 0.31004 0.31339 0.32244 0.33085 0.34245 0.35240 0.36682 0.37992 0.39602 0.40583 0.42704 0.42785 0.46383 0.47595 0.47978 0.48537 0.49189 0.49517 0.51236 0.52110 0.52408 0.53220 0.53831 0.55247 0.56685 0.56872 0.57915 0.59205 0.62160 0.63255 0.66042 0.67538 0.67833 0.76544 0.88498 0.89885 0.92545 0.93936 0.95136 0.96094 0.96963 0.98747 0.99672 1.00617 1.01459 1.02001 1.03890 1.04257 1.04845 1.06152 1.07273 1.08292 1.11447 1.16285 1.18638 1.19591 1.20125 1.22099 1.24557 1.25965 1.28115 1.29794 1.31090 1.33606 1.34242 1.35550 1.36296 1.37056 1.38499 1.39922 1.40848 1.41190 1.41981 1.43359 1.44409 1.45248 1.45989 1.48286 1.49146 1.50842 1.53112 1.56350 1.58899 1.60923 1.61545 1.63506 1.65135 1.66006 1.70938 1.71929 1.72827 1.76914 1.78165 1.81373 1.82036 1.84325 1.90378 1.93986 1.98159 1.98768 2.00240 2.00302 2.03229 2.06489 2.12067 2.15274 2.15829 2.17582 2.20324 2.23125 2.26650 2.29412 2.33059 2.36336 2.39108 2.41913 2.49880 2.54389 2.59787 2.60734 2.62020 2.64669 2.66539 2.70226 2.71025 2.72877 2.77682 2.79165 2.80774 2.87329 3.08721 3.09862 3.11621 3.12861 3.14293 3.15185 3.16439 3.18300 3.20532 3.22496 3.26115 3.27028 3.29532 3.30088 3.31974 3.32293 3.45753 3.46171 3.50833 3.66540 3.67052 3.68011 3.76443 3.78736 3.79266 3.80275 3.81747 3.82821 3.83680 3.84030 3.84548 3.86120 3.87377 3.88552 3.89098 3.89636 3.91495 3.94436 3.96406 4.07519 4.19794 4.21323 4.34970 4.63770 4.65879 4.94181 4.95889 4.96330 5.03868 5.09828 5.16205 5.28742 5.30349 5.35508 5.38082 5.53711 5.58462 5.59334 5.60748 5.62376 5.66991 5.68312 5.80607 6.28952 6.31572 6.37523 6.40629 6.44434 6.54717 6.59875 6.61672 6.66610 14.53726 49.82064 49.84708 49.86321 49.87788 49.89925 49.95542 66.82020 66.83295 66.83725 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 1.070466 -0.448299 -0.478700 -0.517845 -0.767358 0.518602 0.377550 0.347422 0.331906 0.337518 -0.521647 0.395441 -0.666851 0.491126 0.562683 0.493349 -0.627691 0.327385 -0.607453 0.357064 -0.652116 0.346899 0.330548 1.00000 -3.7497 3.4181 -2.8146 5.8022 -21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534 18.0982 -3.5704 -14.5278 -13.0299 3.3860 2.3534 -67.0827 13.8938 18.0212 -14.2330 3.7074 -49.2618 -6.2591 -5.0312 -33.7896 -11.1330 -1492.7690 -519.9452 -324.4640 -153.8109 51.9093 -106.2464 -6.6704 40.6686 8.8290 -200.0344 -329.5037 -142.0591 54.1468 -60.2024 9.2137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170779 RMSD=6.166e-09 Dipole=1.8621254,0.937833,0.9295236 Quadrupole=17.8875354,-8.3629615,-9.5245739,1.9590474,1.386227,-3.0912102 PG=C01 [X(B1F3H13O6)] 0 -0.0151033825 -0.8060598275 -0.4547477543 0 0.9347076301 -1.8282273055 -0.7115817674 0 -0.5046680392 -0.9380061371 0.8600130327 0 0.7051409269 0.4646192023 -0.522921578 0 -1.108326923 -0.8330070285 -1.3849322914 0 -2.1828202914 0.2608664993 -1.1244947069 0 3.7899296333 0.9040105424 0.0411300541 0 3.1131551945 -2.1655193367 1.738152478 0 -0.2041964041 2.1782833982 -0.6065644881 0 -3.712272445 -0.4218646551 1.7946616774 0 3.1012189897 0.5532985873 0.6290671459 0 2.2300478479 0.66785782 0.175467389 0 -2.7805421661 1.017859819 -0.783761121 0 -2.1553168916 1.8206901499 -0.7494560368 0 3.2279057384 -0.5386592366 0.7505568772 0 -2.9777215541 0.7607640307 0.1829606499 0 -0.925661693 2.8186088424 -0.7278638823 0 -0.924673938 3.3603091572 0.072751202 0 3.2350523411 -1.8727623159 0.8234199244 0 2.4203708642 -2.1219576303 0.3459133901 0 -2.9977259463 0.2146353465 1.6577193064 0 -2.1824043109 -0.3138779969 1.6328131574 0 -0.8114278555 -0.8269929751 -2.3037957432 Gaussian 16 29-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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; 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/ CONF91 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 46 689.7600987244 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) -0.0222545246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418778 0.000000 1.409141 2.309590 0.000000 1.462199 2.312020 2.311602 0.000000 1.435656 2.370201 2.327060 2.390724 0.000000 2.507168 3.775419 2.862125 2.956979 1.555289 0.000000 4.201013 4.022933 4.744172 3.166566 5.389230 6.119318 0.000000 4.054990 3.295542 3.920021 4.222395 5.417579 6.490721 3.572103 0.000000 2.994179 4.166564 3.457223 1.941787 3.239009 2.803514 4.242207 5.947364 0.000000 4.344710 5.463839 3.380635 5.066615 4.130301 3.365534 7.817663 7.044855 4.983298 0.000000 3.568470 3.487517 3.908932 2.660100 4.868091 5.575084 0.971077 2.936356 3.884988 6.980918 0.000000 2.758679 2.948763 3.244391 1.689495 3.978968 4.618327 1.583365 3.354085 2.969597 6.254635 0.988846 0.000000 3.329052 4.680652 3.421551 3.538940 2.565817 1.022942 6.623029 7.157487 2.831173 3.096642 6.066879 5.113573 0.000000 3.401056 4.781661 3.595196 3.173715 2.922692 1.604512 6.067230 7.059381 1.988759 3.731715 5.580123 4.627735 1.018145 0.000000 3.470068 3.009916 3.755471 2.998776 4.842506 5.781956 1.703072 1.906617 4.582890 7.019250 1.105975 1.667972 6.393616 6.065942 0.000000 3.411556 4.776001 3.075746 3.761575 2.914280 1.609722 6.770653 6.934013 3.213278 2.129731 6.098817 5.208603 1.019573 1.633767 6.365570 0.000000 3.747257 5.005430 4.100091 2.871025 3.714755 2.877466 5.147217 6.872759 0.972236 4.962762 4.815461 3.924314 2.585808 1.583780 5.541579 3.045534 0.000000 4.296999 5.567171 4.389955 3.375817 4.443250 3.552869 5.316191 7.043607 1.541993 5.004050 4.939292 4.148749 3.108847 2.135634 5.736314 3.314330 0.966656 0.000000 3.651723 2.765827 3.854947 3.698167 4.982254 6.140040 2.937743 0.968143 5.503114 7.163361 2.437510 2.807958 6.864846 6.720983 1.336110 6.778216 6.459643 6.726951 0.000000 2.881697 1.847097 3.197169 3.222928 4.136294 5.387886 3.335426 1.555692 5.127147 6.526753 2.775018 2.801490 6.179330 6.138503 1.822823 6.121768 6.062848 6.428001 0.976635 0.000000 3.794782 5.025028 2.860115 4.304522 3.731637 2.899469 7.011481 6.558542 4.097158 0.966676 6.194348 5.452715 2.579373 3.013894 6.336315 1.572759 4.094525 4.087167 6.625769 6.044524 0.000000 3.049155 4.183997 1.949758 3.686620 3.244985 2.816572 6.299641 5.610938 3.890885 1.542191 5.447584 4.749463 2.823318 3.198800 5.486379 1.972171 4.118819 4.185132 5.695092 5.109873 0.971955 0.000000 2.013343 2.566438 3.180584 2.672032 0.965658 2.110665 5.446792 5.790626 3.504427 5.037498 5.080915 4.199035 3.096998 3.351453 5.072319 3.660295 3.973289 4.816046 5.219877 4.375205 4.643112 4.199971 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:-.235,-.583,.5855;-1.4621,-1.1113,1.0629;.0646,-1.149,-.6697;-.4463,.8485,.3754;.8498,-.8189,1.4959;2.2182,-.2719,.9989;-3.2068,2.2626,-.2626;-3.8125,-1.1173,-1.2472;1.0181,2.0887,.0787;3.1562,-2.0446,-1.7037;-2.7397,1.5725,-.7613;-1.8506,1.4496,-.3463;3.0162,.1275,.4988;2.718,1.0786,.2911;-3.2572,.6026,-.6401;3.0279,-.3744,-.3885;1.9279,2.4307,.0547;2.0539,2.7604,-.8452;-3.7457,-.6211,-.4186;-3.037,-1.0488,.0997;2.7296,-1.1771,-1.7077;1.7845,-1.3535,-1.5652;.6517,-.5182,2.3919; 1.2059647 0.5240191 0.4665220 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017077850415 -784.017077850 1 7.814099516271e+02 -3.224110179385e+03 9.689346340965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1084.800S Thu Jun 29 01:59:57 2023 -24.66417 -24.65716 -24.65582 -19.20538 -19.18558 -19.16958 -19.14850 -19.14819 -19.13397 -6.87020 -1.21267 -1.17044 -1.16881 -1.10582 -1.09172 -1.05597 -1.03667 -1.03316 -1.02036 -0.60641 -0.59506 -0.58555 -0.58076 -0.57601 -0.56940 -0.55657 -0.55218 -0.53535 -0.51598 -0.50822 -0.45771 -0.45295 -0.43938 -0.43240 -0.42596 -0.42012 -0.41642 -0.41261 -0.40216 -0.39686 -0.38559 -0.37577 -0.36634 -0.34686 -0.34445 -0.33637 -0.01046 0.01238 0.02263 0.02364 0.05944 0.07582 0.08135 0.08697 0.10782 0.11516 0.12187 0.13552 0.13786 0.14075 0.14762 0.15326 0.15726 0.16439 0.16593 0.17617 0.17866 0.18145 0.18950 0.19459 0.19864 0.20116 0.21504 0.22024 0.22916 0.23657 0.24156 0.24562 0.25718 0.26412 0.27266 0.27442 0.27727 0.28376 0.29110 0.30070 0.31004 0.31339 0.32244 0.33085 0.34245 0.35240 0.36682 0.37992 0.39602 0.40583 0.42704 0.42785 0.46383 0.47595 0.47978 0.48537 0.49189 0.49517 0.51236 0.52110 0.52408 0.53220 0.53831 0.55247 0.56685 0.56872 0.57915 0.59205 0.62160 0.63255 0.66042 0.67538 0.67833 0.76544 0.88498 0.89885 0.92545 0.93936 0.95136 0.96094 0.96963 0.98747 0.99672 1.00617 1.01459 1.02001 1.03890 1.04257 1.04845 1.06152 1.07273 1.08292 1.11447 1.16285 1.18638 1.19591 1.20125 1.22099 1.24557 1.25965 1.28115 1.29794 1.31090 1.33606 1.34242 1.35550 1.36296 1.37056 1.38499 1.39922 1.40848 1.41190 1.41981 1.43359 1.44409 1.45248 1.45989 1.48286 1.49146 1.50842 1.53112 1.56350 1.58899 1.60923 1.61545 1.63506 1.65135 1.66006 1.70938 1.71929 1.72827 1.76914 1.78165 1.81373 1.82036 1.84325 1.90378 1.93986 1.98159 1.98768 2.00240 2.00302 2.03229 2.06489 2.12067 2.15274 2.15829 2.17582 2.20324 2.23125 2.26650 2.29412 2.33059 2.36336 2.39108 2.41913 2.49880 2.54389 2.59787 2.60734 2.62020 2.64669 2.66539 2.70226 2.71025 2.72877 2.77682 2.79165 2.80774 2.87329 3.08721 3.09862 3.11621 3.12861 3.14293 3.15185 3.16439 3.18300 3.20532 3.22496 3.26115 3.27028 3.29532 3.30088 3.31974 3.32293 3.45753 3.46171 3.50833 3.66540 3.67052 3.68011 3.76443 3.78736 3.79266 3.80275 3.81747 3.82821 3.83680 3.84030 3.84548 3.86120 3.87377 3.88552 3.89098 3.89636 3.91495 3.94436 3.96406 4.07519 4.19794 4.21323 4.34970 4.63770 4.65879 4.94181 4.95889 4.96330 5.03868 5.09828 5.16205 5.28742 5.30349 5.35508 5.38082 5.53711 5.58462 5.59334 5.60748 5.62376 5.66991 5.68312 5.80607 6.28952 6.31572 6.37523 6.40629 6.44434 6.54717 6.59875 6.61672 6.66610 14.53726 49.82064 49.84708 49.86321 49.87788 49.89925 49.95542 66.82020 66.83295 66.83725 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 1.070466 -0.448299 -0.478700 -0.517845 -0.767358 0.518602 0.377550 0.347422 0.331906 0.337518 -0.521647 0.395441 -0.666851 0.491126 0.562683 0.493349 -0.627691 0.327385 -0.607453 0.357064 -0.652116 0.346899 0.330548 1.00000 -3.7497 3.4181 -2.8146 5.8022 -21.0576 -42.7261 -53.6835 -13.0299 3.3860 2.3534 18.0982 -3.5704 -14.5278 -13.0299 3.3860 2.3534 -67.0827 13.8938 18.0212 -14.2330 3.7074 -49.2618 -6.2591 -5.0312 -33.7896 -11.1330 -1492.7690 -519.9452 -324.4640 -153.8109 51.9093 -106.2464 -6.6704 40.6686 8.8290 -200.0344 -329.5037 -142.0591 54.1468 -60.2024 9.2137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170779 RMSD=6.166e-09 Dipole=1.8621254,0.937833,0.9295236 Quadrupole=17.8875354,-8.3629615,-9.5245739,1.9590474,1.386227,-3.0912102 PG=C01 [X(B1F3H13O6)] 0 -0.0151033825 -0.8060598275 -0.4547477543 0 0.9347076301 -1.8282273055 -0.7115817674 0 -0.5046680392 -0.9380061371 0.8600130327 0 0.7051409269 0.4646192023 -0.522921578 0 -1.108326923 -0.8330070285 -1.3849322914 0 -2.1828202914 0.2608664993 -1.1244947069 0 3.7899296333 0.9040105424 0.0411300541 0 3.1131551945 -2.1655193367 1.738152478 0 -0.2041964041 2.1782833982 -0.6065644881 0 -3.712272445 -0.4218646551 1.7946616774 0 3.1012189897 0.5532985873 0.6290671459 0 2.2300478479 0.66785782 0.175467389 0 -2.7805421661 1.017859819 -0.783761121 0 -2.1553168916 1.8206901499 -0.7494560368 0 3.2279057384 -0.5386592366 0.7505568772 0 -2.9777215541 0.7607640307 0.1829606499 0 -0.925661693 2.8186088424 -0.7278638823 0 -0.924673938 3.3603091572 0.072751202 0 3.2350523411 -1.8727623159 0.8234199244 0 2.4203708642 -2.1219576303 0.3459133901 0 -2.9977259463 0.2146353465 1.6577193064 0 -2.1824043109 -0.3138779969 1.6328131574 0 -0.8114278555 -0.8269929751 -2.3037957432 Gaussian 16 29-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:-.0151,-.8061,-.4547;.9347,-1.8282,-.7116;-.5047,-.938,.86;.7051,.4646,-.5229;-1.1083,-.833,-1.3849;-2.1828,.2609,-1.1245;3.7899,.904,.0411;3.1132,-2.1655,1.7382;-.2042,2.1783,-.6066;-3.7123,-.4219,1.7947;3.1012,.5533,.6291;2.23,.6679,.1755;-2.7805,1.0179,-.7838;-2.1553,1.8207,-.7495;3.2279,-.5387,.7506;-2.9777,.7608,.183;-.9257,2.8186,-.7279;-.9247,3.3603,.0728;3.2351,-1.8728,.8234;2.4204,-2.122,.3459;-2.9977,.2146,1.6577;-2.1824,-.3139,1.6328;-.8114,-.827,-2.3038; 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/ CONF91 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 46 689.7600987244 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) -0.0222545246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418778 0.000000 1.409141 2.309590 0.000000 1.462199 2.312020 2.311602 0.000000 1.435656 2.370201 2.327060 2.390724 0.000000 2.507168 3.775419 2.862125 2.956979 1.555289 0.000000 4.201013 4.022933 4.744172 3.166566 5.389230 6.119318 0.000000 4.054990 3.295542 3.920021 4.222395 5.417579 6.490721 3.572103 0.000000 2.994179 4.166564 3.457223 1.941787 3.239009 2.803514 4.242207 5.947364 0.000000 4.344710 5.463839 3.380635 5.066615 4.130301 3.365534 7.817663 7.044855 4.983298 0.000000 3.568470 3.487517 3.908932 2.660100 4.868091 5.575084 0.971077 2.936356 3.884988 6.980918 0.000000 2.758679 2.948763 3.244391 1.689495 3.978968 4.618327 1.583365 3.354085 2.969597 6.254635 0.988846 0.000000 3.329052 4.680652 3.421551 3.538940 2.565817 1.022942 6.623029 7.157487 2.831173 3.096642 6.066879 5.113573 0.000000 3.401056 4.781661 3.595196 3.173715 2.922692 1.604512 6.067230 7.059381 1.988759 3.731715 5.580123 4.627735 1.018145 0.000000 3.470068 3.009916 3.755471 2.998776 4.842506 5.781956 1.703072 1.906617 4.582890 7.019250 1.105975 1.667972 6.393616 6.065942 0.000000 3.411556 4.776001 3.075746 3.761575 2.914280 1.609722 6.770653 6.934013 3.213278 2.129731 6.098817 5.208603 1.019573 1.633767 6.365570 0.000000 3.747257 5.005430 4.100091 2.871025 3.714755 2.877466 5.147217 6.872759 0.972236 4.962762 4.815461 3.924314 2.585808 1.583780 5.541579 3.045534 0.000000 4.296999 5.567171 4.389955 3.375817 4.443250 3.552869 5.316191 7.043607 1.541993 5.004050 4.939292 4.148749 3.108847 2.135634 5.736314 3.314330 0.966656 0.000000 3.651723 2.765827 3.854947 3.698167 4.982254 6.140040 2.937743 0.968143 5.503114 7.163361 2.437510 2.807958 6.864846 6.720983 1.336110 6.778216 6.459643 6.726951 0.000000 2.881697 1.847097 3.197169 3.222928 4.136294 5.387886 3.335426 1.555692 5.127147 6.526753 2.775018 2.801490 6.179330 6.138503 1.822823 6.121768 6.062848 6.428001 0.976635 0.000000 3.794782 5.025028 2.860115 4.304522 3.731637 2.899469 7.011481 6.558542 4.097158 0.966676 6.194348 5.452715 2.579373 3.013894 6.336315 1.572759 4.094525 4.087167 6.625769 6.044524 0.000000 3.049155 4.183997 1.949758 3.686620 3.244985 2.816572 6.299641 5.610938 3.890885 1.542191 5.447584 4.749463 2.823318 3.198800 5.486379 1.972171 4.118819 4.185132 5.695092 5.109873 0.971955 0.000000 2.013343 2.566438 3.180584 2.672032 0.965658 2.110665 5.446792 5.790626 3.504427 5.037498 5.080915 4.199035 3.096998 3.351453 5.072319 3.660295 3.973289 4.816046 5.219877 4.375205 4.643112 4.199971 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:-.235,-.583,.5855;-1.4621,-1.1113,1.0629;.0646,-1.149,-.6697;-.4463,.8485,.3754;.8498,-.8189,1.4959;2.2182,-.2719,.9989;-3.2068,2.2626,-.2626;-3.8125,-1.1173,-1.2472;1.0181,2.0887,.0787;3.1562,-2.0446,-1.7037;-2.7397,1.5725,-.7613;-1.8506,1.4496,-.3463;3.0162,.1275,.4988;2.718,1.0786,.2911;-3.2572,.6026,-.6401;3.0279,-.3744,-.3885;1.9279,2.4307,.0547;2.0539,2.7604,-.8452;-3.7457,-.6211,-.4186;-3.037,-1.0488,.0997;2.7296,-1.1771,-1.7077;1.7845,-1.3535,-1.5652;.6517,-.5182,2.3919; 1.2059647 0.5240191 0.4665220 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= 5.35D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021929410144 -784.055174725934 -0.033245315790 -784.055317802513 -0.000143076579 -784.055461140695 -0.000143338182 -784.055468251831 -0.000007111136 -784.055469045364 -0.000000793533 -784.055469061648 -0.000000016285 -784.055469068444 -0.000000006796 -784.055469068492 -0.000000000048 -784.055469068 9 7.812962740894e+02 -3.224345977910e+03 9.692457189418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1471.600S Thu Jun 29 02:03:21 2023 -24.66248 -24.65531 -24.65391 -19.20492 -19.18500 -19.16928 -19.14820 -19.14800 -19.13207 -6.86022 -1.20913 -1.16784 -1.16579 -1.10467 -1.09050 -1.05473 -1.03552 -1.03192 -1.01771 -0.60464 -0.59326 -0.58355 -0.57952 -0.57445 -0.56796 -0.55476 -0.55083 -0.53279 -0.51319 -0.50528 -0.45711 -0.45215 -0.43889 -0.43137 -0.42497 -0.41999 -0.41613 -0.41274 -0.40163 -0.39611 -0.38489 -0.37471 -0.36638 -0.34709 -0.34464 -0.33574 -0.01121 0.01199 0.02172 0.02299 0.05766 0.07420 0.07949 0.08448 0.10599 0.11256 0.11838 0.13323 0.13556 0.13816 0.14485 0.14711 0.15499 0.16001 0.16366 0.17324 0.17519 0.17769 0.18647 0.18895 0.19337 0.19612 0.21006 0.21892 0.22285 0.22644 0.23833 0.23881 0.24943 0.25384 0.26530 0.26721 0.27252 0.27425 0.28167 0.28985 0.29467 0.30404 0.30791 0.31872 0.33092 0.34584 0.34953 0.36527 0.38380 0.38590 0.39111 0.39833 0.41782 0.43410 0.45644 0.45915 0.46779 0.47302 0.47709 0.48050 0.49451 0.50076 0.50611 0.51405 0.51591 0.52671 0.54176 0.54675 0.55244 0.55547 0.57085 0.58278 0.59684 0.61600 0.63345 0.64145 0.65781 0.66443 0.67230 0.67609 0.69040 0.71092 0.71962 0.72493 0.73021 0.73480 0.77058 0.78602 0.79441 0.80213 0.81067 0.82726 0.83156 0.84146 0.84554 0.85632 0.85784 0.88192 0.89786 0.90489 0.91703 0.92337 0.93373 0.93640 0.95244 0.96419 0.97631 0.99259 0.99408 1.00133 1.02302 1.02539 1.03064 1.03539 1.04628 1.05564 1.06421 1.07351 1.08663 1.09892 1.11465 1.12214 1.13217 1.14469 1.15182 1.16249 1.16707 1.18168 1.18492 1.19879 1.21234 1.22071 1.22840 1.23429 1.24607 1.26120 1.27089 1.27249 1.27809 1.29286 1.30463 1.31807 1.32729 1.34144 1.35125 1.35637 1.36779 1.38429 1.39741 1.40443 1.41026 1.42690 1.43793 1.45960 1.46558 1.47348 1.48575 1.49680 1.51234 1.52115 1.53346 1.54031 1.55259 1.55986 1.57472 1.58859 1.59487 1.60260 1.61419 1.63676 1.65068 1.65738 1.66013 1.67295 1.68746 1.69840 1.71773 1.73642 1.76220 1.77859 1.79542 1.81464 1.83370 1.84711 1.86209 1.89688 1.90774 1.93591 1.97341 1.98362 2.01961 2.03617 2.07027 2.14256 2.16875 2.19267 2.22135 2.23260 2.25315 2.28066 2.30871 2.31576 2.37064 2.45438 2.50644 2.54581 2.58317 2.65719 2.69078 2.71940 2.73113 2.74589 2.75099 2.76745 2.77309 2.78172 2.79390 2.80564 2.83505 2.88595 2.91830 2.96837 2.98226 3.01977 3.03765 3.11434 3.13148 3.13450 3.16196 3.19123 3.19573 3.22284 3.24800 3.25927 3.28359 3.29737 3.32300 3.32888 3.34893 3.36586 3.37439 3.39722 3.41478 3.42492 3.43484 3.45009 3.45037 3.46417 3.47556 3.49944 3.50578 3.53967 3.54992 3.59064 3.60567 3.69723 3.69920 3.71865 3.72118 3.76937 3.86752 3.87382 3.88665 3.98713 4.00822 4.02997 4.03556 4.05397 4.08513 4.10704 4.13007 4.13652 4.15095 4.16242 4.17503 4.23353 4.25894 4.28642 4.28946 4.30336 4.31726 4.33019 4.37717 4.42804 4.59438 4.59648 4.60215 4.64069 4.65151 4.65697 4.67318 4.69635 4.72279 4.72797 4.74599 4.75479 4.77185 4.78044 4.80489 4.82481 4.84744 4.87196 4.88949 4.89575 4.90734 4.93040 4.94839 4.99184 5.00412 5.02232 5.03177 5.05394 5.07064 5.07633 5.09103 5.09379 5.09907 5.10939 5.11005 5.13187 5.17511 5.19308 5.19951 5.20316 5.24182 5.25170 5.27749 5.27897 5.28341 5.30006 5.32566 5.33545 5.35072 5.37206 5.39413 5.39879 5.40619 5.42198 5.43184 5.46577 5.48016 5.50349 5.52570 5.55887 5.56179 5.57927 5.58632 5.59353 5.60617 5.62142 5.68348 5.69993 5.71583 5.73432 5.73820 5.74204 5.78969 5.86241 5.86813 5.90252 5.91701 5.96760 6.13343 6.41992 6.44859 6.46193 6.51720 6.57907 6.60569 6.64013 6.64364 6.65136 6.66049 6.67159 6.68565 6.70613 6.72766 6.74132 6.76483 6.77990 6.80339 6.84048 6.88602 6.90099 6.92145 6.94331 6.95942 6.98807 6.99442 6.99625 7.01382 7.03399 7.07317 7.09090 7.10823 7.12356 7.15395 7.20184 7.29541 7.34640 7.38620 7.44267 7.46024 7.66518 8.03614 8.05071 14.33849 14.35585 14.36623 14.36872 14.37013 14.38466 14.38672 14.39271 14.39465 14.40673 14.42516 14.44045 14.44593 14.45216 14.45808 14.46287 14.47611 14.53464 14.63920 14.66110 14.66433 14.67842 14.79541 14.88377 14.89789 14.95334 14.97038 15.01821 15.05565 15.05699 16.02526 19.33944 19.34417 19.36106 19.36391 19.39084 19.39183 19.40396 19.43279 19.47948 19.54665 19.54722 19.57050 19.59498 19.63537 19.65484 49.93499 49.97471 50.00105 50.03902 50.04235 50.16999 66.97593 67.04854 67.06491 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 1.407264 -0.517798 -0.513670 -0.572617 -0.999990 0.613932 0.326257 0.302216 0.408252 0.301347 -0.629724 0.489988 -0.789794 0.569246 0.719535 0.578384 -0.712057 0.295071 -0.675742 0.406259 -0.723246 0.409488 0.307398 1.00000 -3.6836 3.5394 -2.7951 5.8231 -19.4784 -42.4744 -53.1943 -12.6809 3.4684 2.2906 18.9040 -4.0920 -14.8119 -12.6809 3.4684 2.2906 -67.1116 14.9734 17.1965 -13.7197 4.8245 -49.1853 -5.8194 -4.5902 -32.8432 -10.3205 -1455.8927 -518.0769 -322.6639 -150.5802 51.9288 -102.9794 -6.2011 39.2429 8.1120 -198.3658 -324.7025 -141.5818 53.4630 -57.6190 9.0072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF91 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0554691 RMSD=6.373e-09 Dipole=1.8553863,0.9887549,0.9102207 Quadrupole=18.1770358,-8.4396279,-9.7374079,1.4621261,1.575271,-3.1018144 PG=C01 [X(B1F3H13O6)] 0 -0.0151033825 -0.8060598275 -0.4547477543 0 0.9347076301 -1.8282273055 -0.7115817674 0 -0.5046680392 -0.9380061371 0.8600130327 0 0.7051409269 0.4646192023 -0.522921578 0 -1.108326923 -0.8330070285 -1.3849322914 0 -2.1828202914 0.2608664993 -1.1244947069 0 3.7899296333 0.9040105424 0.0411300541 0 3.1131551945 -2.1655193367 1.738152478 0 -0.2041964041 2.1782833982 -0.6065644881 0 -3.712272445 -0.4218646551 1.7946616774 0 3.1012189897 0.5532985873 0.6290671459 0 2.2300478479 0.66785782 0.175467389 0 -2.7805421661 1.017859819 -0.783761121 0 -2.1553168916 1.8206901499 -0.7494560368 0 3.2279057384 -0.5386592366 0.7505568772 0 -2.9777215541 0.7607640307 0.1829606499 0 -0.925661693 2.8186088424 -0.7278638823 0 -0.924673938 3.3603091572 0.072751202 0 3.2350523411 -1.8727623159 0.8234199244 0 2.4203708642 -2.1219576303 0.3459133901 0 -2.9977259463 0.2146353465 1.6577193064 0 -2.1824043109 -0.3138779969 1.6328131574 0 -0.8114278555 -0.8269929751 -2.3037957432