Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF93 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4322,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9966,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141317/Gau-38214.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141317/" 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/ CONF93 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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4026 1.3934 1.3912 1.4928 1.6131 1.4999 0.9683 1.0068 1.0333 0.9657 0.9652 0.9652 0.9701 1.0593 1.0312 1.0318 1.4986 1.4193 1.4961 0.9651 0.9676 0.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1779 109.6234 110.0254 110.619 110.2232 107.1523 114.4472 114.5349 111.7621 106.5199 103.3382 105.2319 107.6263 106.203 108.1229 106.1857 106.5541 108.1714 105.683 104.5076 108.2326 108.774 104.8438 104.2707 106.2443 104.5662 107.821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 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 -2 178.4596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2719 177.3254 174.9975 178.2684 183.8178 178.912 178.8171 177.3452 180.7755 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -179.9491 -56.5224 63.0278 59.5947 -176.9786 -57.4284 -60.8333 62.5934 -177.8564 -83.5929 31.4349 44.5255 159.5533 154.4015 -90.5708 49.3086 -64.7009 -78.2901 167.7005 170.4825 56.4731 -112.4091 -1.4572 2.251 113.2029 -4.4174 -115.6109 109.1465 -2.0471 21.2294 132.7697 -92.239 19.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 674.8875936701 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.85D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 31 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00209 0.00269 0.00467 0.00509 0.00875 0.01286 0.02356 0.02509 0.03030 0.03120 0.03173 0.03328 0.03745 0.03843 0.04366 0.04738 0.04809 0.05635 0.05851 0.06014 0.06424 0.06906 0.07309 0.07905 0.08654 0.09147 0.09364 0.09829 0.10222 0.11105 0.11541 0.12401 0.12923 0.14153 0.14766 0.15314 0.15801 0.15988 0.16169 0.16466 0.24642 0.24906 0.25607 0.30900 0.37987 0.38548 0.40600 0.41467 0.43038 0.43549 0.46166 0.46391 0.52554 0.53384 0.53505 0.53790 0.54339 0.54399 0.54514 0.55415 0.58550 0.74180 -1.01426846e-05 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68681 2.65090 2.67797 2.78997 3.09410 2.86465 1.82946 1.90331 1.95035 1.82758 1.83860 1.82892 1.83544 1.98157 1.93533 1.93551 2.93329 2.77553 2.91797 1.82664 1.84172 1.82761 1.90660 1.89293 1.93138 1.92228 1.93765 1.87234 1.92474 1.95952 1.95278 1.83249 1.88534 1.90380 1.89154 1.82815 1.90101 1.82715 1.85133 1.87788 1.72988 1.84148 1.94607 1.94603 1.84582 1.78074 1.85856 1.83407 1.93727 2.98787 3.00875 2.97890 2.99328 3.08385 3.21910 3.15626 3.08766 3.02858 3.17416 3.13515 -1.11116 1.03627 1.01496 3.05183 -1.08393 -1.08611 0.95076 3.09819 -1.52730 0.47264 0.56256 2.56250 2.60782 -1.67543 0.79945 -1.14198 -1.29287 3.04889 2.92693 0.98550 -2.00048 -0.05189 0.00332 1.95190 -0.35123 -2.26424 1.57920 -0.33381 0.54207 2.52691 -1.39379 0.59105 0.00006 -0.00012 -0.00006 0.00017 0.00003 -0.00003 -0.00000 -0.00010 0.00011 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00006 -0.00005 -0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 -0.00002 0.00012 -0.00009 0.00007 -0.00001 0.00001 -0.00010 -0.00000 0.00002 -0.00009 0.00014 -0.00003 -0.00019 0.00020 0.00007 -0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00011 0.00001 -0.00005 -0.00023 0.00015 -0.00018 0.00003 0.00020 -0.00018 0.00002 0.00000 -0.00012 0.00010 0.00007 -0.00002 0.00001 0.00002 -0.00006 -0.00003 0.00003 -0.00005 -0.00002 0.00001 0.00005 0.00004 0.00007 -0.00004 -0.00001 -0.00011 -0.00017 -0.00004 -0.00009 -0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00003 -0.00008 -0.00004 0.00004 0.00008 -0.00009 -0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00006 -0.00010 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00008 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00013 0.00008 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00003 -0.00011 0.00000 0.00003 0.00004 0.00005 0.00002 -0.00005 0.00006 0.00006 0.00001 -0.00005 -0.00001 -0.00004 0.00018 0.00004 0.00007 0.00018 0.00004 0.00007 0.00017 0.00003 0.00006 0.00005 0.00006 -0.00000 0.00001 0.00001 0.00002 -0.00024 -0.00025 -0.00022 -0.00023 -0.00020 -0.00020 -0.00004 -0.00007 -0.00004 -0.00008 0.00001 0.00001 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00006 -0.00010 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00008 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00013 0.00008 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00003 -0.00011 0.00000 0.00003 0.00004 0.00005 0.00002 -0.00005 0.00006 0.00006 0.00001 -0.00005 -0.00001 -0.00004 0.00018 0.00004 0.00007 0.00018 0.00004 0.00007 0.00017 0.00003 0.00006 0.00005 0.00006 -0.00000 0.00001 0.00001 0.00002 -0.00024 -0.00025 -0.00022 -0.00023 -0.00020 -0.00020 -0.00004 -0.00007 -0.00004 -0.00008 0.00001 0.00001 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00007 2.68681 2.65090 2.67796 2.78996 3.09416 2.86455 1.82946 1.90330 1.95038 1.82758 1.83860 1.82892 1.83544 1.98154 1.93533 1.93553 2.93329 2.77561 2.91792 1.82664 1.84172 1.82761 1.90660 1.89293 1.93138 1.92228 1.93765 1.87234 1.92475 1.95954 1.95279 1.83236 1.88542 1.90381 1.89155 1.82815 1.90101 1.82718 1.85135 1.87787 1.72987 1.84148 1.94608 1.94600 1.84582 1.78072 1.85845 1.83407 1.93730 2.98791 3.00880 2.97892 2.99323 3.08391 3.21917 3.15627 3.08762 3.02857 3.17412 3.13533 -1.11112 1.03633 1.01514 3.05187 -1.08386 -1.08594 0.95079 3.09824 -1.52725 0.47271 0.56255 2.56251 2.60783 -1.67541 0.79921 -1.14223 -1.29308 3.04866 2.92673 0.98529 -2.00051 -0.05197 0.00327 1.95182 -0.35122 -2.26424 1.57925 -0.33376 0.54210 2.52690 -1.39381 0.59098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000079 0.000560 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267027e-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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4218 1.4028 1.4171 1.4764 1.6373 1.5159 0.9681 1.0072 1.0321 0.9671 0.9729 0.9678 0.9713 1.0486 1.0241 1.0242 1.5522 1.4687 1.5441 0.9666 0.9746 0.9671 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2402 108.457 110.66 110.1384 111.0194 107.277 110.2795 112.2724 111.8859 104.9939 108.0222 109.0797 108.3775 104.7454 108.9198 104.6878 106.0735 107.5945 99.1148 105.509 111.5016 111.4992 105.7578 102.0291 106.4877 105.0844 110.9976 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 13 5 5 13 11 6 7 14 15 16 6 7 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 -2 171.1921 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 172.3887 170.6786 171.5024 176.6916 184.4411 180.8403 176.9101 173.5246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 179.6308 -63.6648 59.3736 58.1528 174.8571 -62.1044 -62.2298 54.4746 177.513 -87.5077 27.0805 32.2322 146.8204 149.4169 -95.9948 45.8053 -65.4304 -74.0758 174.6885 167.7005 56.4648 -114.6189 -2.9734 0.1901 111.8356 -20.124 -129.7317 90.4816 -19.1261 31.0582 144.7812 -79.8585 -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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0214838937 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:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4321,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9965,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; 0.000000 1.402603 0.000000 1.393370 2.278770 0.000000 1.391183 2.283266 2.289567 0.000000 1.492767 2.372680 2.368088 2.321345 0.000000 2.612200 3.838813 2.983740 2.937513 1.613109 0.000000 2.517449 2.890223 3.725599 2.887751 1.499903 2.495556 0.000000 4.258406 3.532776 5.578862 4.152402 4.408110 5.694600 3.434764 0.000000 3.711344 4.911208 4.162590 2.721030 3.749800 3.023543 4.105637 6.014849 0.000000 3.918472 5.071302 2.979197 4.514957 3.805383 3.074296 5.222817 8.055445 4.713882 0.000000 3.406283 3.527127 4.691180 3.588550 2.530969 3.405320 1.033254 2.952796 4.662027 6.239151 0.000000 3.778070 4.073975 5.076972 3.606959 2.996497 3.535983 1.617327 3.146493 4.202535 6.516510 0.970098 0.000000 3.484019 4.782755 3.641516 3.615164 2.618422 1.006827 3.392378 6.581594 2.924181 2.937079 4.212386 4.198172 0.000000 3.627855 4.977098 3.850241 3.359772 3.056816 1.629700 3.697194 6.573741 1.989852 3.405232 4.439823 4.226820 1.031211 0.000000 3.441304 3.157962 4.789463 3.627069 2.961627 4.143311 1.673459 1.956801 5.169732 6.764985 1.059262 1.643898 5.027373 5.204603 0.000000 3.704432 5.023952 3.463159 3.999952 3.050226 1.634061 4.120858 7.275294 3.474381 1.994457 5.029056 5.117722 1.031750 1.670782 5.772003 0.000000 4.236592 5.533917 4.527125 3.465735 4.045053 2.946526 4.484709 6.773319 0.965189 4.443673 5.078809 4.634917 2.529064 1.498640 5.726333 3.025960 0.000000 4.585051 5.915141 4.609920 3.825448 4.591891 3.480516 5.238498 7.467572 1.526321 4.258813 5.910293 5.523448 2.983565 2.020476 6.505851 3.176313 0.965080 0.000000 3.851995 3.061904 5.146318 4.050539 3.843593 5.238218 2.890558 0.965685 6.042133 7.542837 2.475583 2.955069 6.175942 6.312759 1.419270 6.823665 6.723075 7.420756 0.000000 3.207464 2.210558 4.411528 3.539151 3.489033 4.994536 2.911110 1.532162 5.843625 6.991047 2.838721 3.387603 5.965791 6.114532 1.904620 6.497722 6.548259 7.152087 0.967586 0.000000 4.414337 5.657108 3.692238 4.876219 4.047744 2.959265 5.332645 8.376069 4.579193 0.965201 6.303805 6.494735 2.527532 3.019334 6.956041 1.496111 4.126449 3.963020 7.877512 7.422678 0.000000 4.924000 6.220967 4.147844 5.171854 4.719904 3.548367 5.981544 8.916850 4.520371 1.526390 6.939027 7.029675 2.975375 3.176824 7.586308 2.012843 3.990271 3.617768 8.495297 8.028482 0.964390 0.000000 2.058568 2.628464 2.587866 3.175171 0.968279 2.064064 1.987561 4.855494 4.634315 3.739064 2.931968 3.588048 2.998561 3.667394 3.332071 3.243965 4.830537 5.329080 4.142164 3.764986 4.029749 4.832905 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:.4749,-1.0056,.3833;1.7438,-1.601,.3326;-.4974,-2.0029,.4226;.3859,-.1902,1.5069;.2714,-.1334,-.8109;-1.1602,.6084,-.8597;1.3108,.9335,-.9873;4.3289,.7864,.6459;-1.4686,1.7577,1.9199;-3.2012,-1.6895,-.7886;2.087,1.6075,-1.0916;1.8848,2.3767,-.5362;-2.0773,1.0235,-.8444;-2.1888,1.4401,.0923;2.9467,1.1319,-.6954;-2.7523,.2483,-.9342;-2.2791,2.0252,1.469;-2.983,1.5683,1.9457;4.0277,.3744,-.174;3.623,-.46,.102;-3.6935,-.9071,-1.0664;-4.3824,-.8045,-.3994;.2873,-.6426,-1.6343; 1.1107016 0.4916165 0.4335719 -24.64382 -24.64363 -24.64214 -19.19498 -19.17826 -19.16312 -19.15754 -19.15747 -19.14443 -6.85630 -1.20400 -1.15861 -1.15689 -1.09874 -1.08650 -1.05111 -1.04836 -1.04171 -1.02358 -0.59403 -0.58658 -0.58213 -0.57984 -0.57534 -0.56195 -0.55637 -0.55603 -0.53349 -0.50683 -0.50228 -0.45543 -0.44464 -0.43106 -0.42553 -0.42281 -0.41891 -0.41816 -0.41319 -0.39193 -0.38873 -0.37115 -0.37031 -0.35704 -0.35180 -0.35133 -0.34230 -0.01276 0.00806 0.01945 0.02848 0.05185 0.06292 0.08566 0.08601 0.10363 0.10735 0.12238 0.12579 0.13122 0.13659 0.14437 0.15282 0.15586 0.16093 0.16348 0.16783 0.17273 0.18228 0.18620 0.19194 0.19985 0.20650 0.21746 0.23091 0.23567 0.24320 0.24887 0.25806 0.26155 0.26636 0.27393 0.27918 0.28415 0.28534 0.29067 0.29503 0.30042 0.30971 0.32476 0.32883 0.33471 0.34351 0.34730 0.38221 0.38864 0.39614 0.40901 0.42195 0.44337 0.45746 0.46902 0.48445 0.48931 0.49733 0.50319 0.50653 0.51237 0.52379 0.53498 0.54974 0.55409 0.56538 0.58598 0.60340 0.61766 0.63725 0.64402 0.66593 0.68778 0.75422 0.88264 0.90807 0.93100 0.93585 0.94073 0.95610 0.95989 0.96227 0.97920 0.99489 0.99841 1.00415 1.01464 1.03274 1.04570 1.05677 1.09018 1.09778 1.13713 1.14591 1.16814 1.19679 1.19916 1.21979 1.26386 1.28515 1.30065 1.30563 1.33418 1.34541 1.34926 1.35903 1.36998 1.37602 1.38577 1.39344 1.39679 1.42119 1.42344 1.44968 1.46443 1.48208 1.48749 1.49426 1.51802 1.52681 1.53659 1.56343 1.58099 1.59282 1.61173 1.62139 1.62952 1.65386 1.66690 1.69600 1.72141 1.75991 1.78418 1.79967 1.83624 1.90155 1.92929 1.96235 1.96961 1.97627 1.98689 1.99828 2.02142 2.02502 2.03707 2.07822 2.09475 2.12414 2.19635 2.26398 2.27786 2.32212 2.32622 2.34788 2.36600 2.42720 2.54810 2.58073 2.59101 2.60094 2.60305 2.62199 2.65505 2.66303 2.74264 2.78367 2.81860 2.82043 2.84716 2.86832 3.09238 3.09956 3.10786 3.12137 3.14893 3.16976 3.17997 3.18840 3.19747 3.26773 3.27618 3.28306 3.28965 3.29235 3.30413 3.30780 3.46579 3.48394 3.50548 3.62412 3.63021 3.67728 3.77820 3.79609 3.80074 3.80425 3.82327 3.83776 3.84177 3.84784 3.85986 3.86816 3.87732 3.89450 3.89906 3.92047 3.93705 3.97586 3.97694 4.10814 4.25561 4.27037 4.39027 4.65368 4.65922 4.93373 4.94374 4.96025 5.05472 5.13697 5.18545 5.28484 5.33288 5.34982 5.39413 5.52690 5.57868 5.58291 5.58452 5.65932 5.73245 5.77969 5.79561 6.31290 6.31692 6.34188 6.38941 6.40814 6.44912 6.45634 6.59294 6.60421 14.57235 49.84599 49.85305 49.87351 49.88273 49.91085 49.97270 66.82753 66.84053 66.84827 1-A. -2.4840 6.4916 0.3746 6.9607 -8.9799 -57.2737 -55.9779 15.4914 -4.6798 8.6857 31.7639 -16.5298 -15.2340 15.4914 -4.6798 8.6857 -56.1898 20.8525 15.1132 17.2250 14.6272 73.5339 -4.3158 3.5469 -3.6632 0.4117 -1180.1548 -652.9822 -346.8566 144.4394 20.5893 117.7445 -1.1902 -54.9027 35.7777 -360.4649 -377.1288 -172.1735 36.5722 6.8322 -25.8139 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:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.0459;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; 0.000000 1.421800 0.000000 1.402795 2.303006 0.000000 1.417119 2.303372 2.311905 0.000000 1.476389 2.383794 2.373453 2.330384 0.000000 2.556610 3.833370 2.904919 2.885875 1.637328 0.000000 2.484797 2.932163 3.723572 2.775389 1.515910 2.502621 0.000000 3.990492 3.341562 5.295463 3.665923 4.327556 5.564862 3.467964 0.000000 2.972225 4.148871 3.393626 1.890879 3.313006 2.833499 3.669124 5.043227 0.000000 3.802690 4.958587 2.777445 4.405352 3.830226 3.104198 5.257403 7.749074 4.334401 0.000000 3.337590 3.540082 4.659322 3.383830 2.542512 3.412155 1.032083 3.043514 4.204361 6.269099 0.000000 3.739968 4.147317 5.032190 3.438367 3.016082 3.491372 1.625010 3.305775 3.855491 6.475251 0.971274 0.000000 3.369026 4.725248 3.486828 3.458448 2.635304 1.007187 3.385956 6.367582 2.829762 2.971439 4.202016 4.102730 0.000000 3.384219 4.770518 3.572704 3.056730 2.982396 1.608213 3.570976 6.132430 1.958194 3.373819 4.286311 4.016534 1.024134 0.000000 3.287396 3.113142 4.680319 3.280170 2.916929 4.070334 1.647929 2.033146 4.435589 6.682180 1.048600 1.644204 4.912533 4.898739 0.000000 3.583761 4.950279 3.287859 3.852803 3.062715 1.623175 4.122163 7.027120 3.300204 2.041879 5.028216 5.028579 1.024227 1.652887 5.665775 0.000000 3.729135 4.995363 4.033608 2.807528 3.795727 2.897371 4.124346 5.837692 0.972946 4.375460 4.641087 4.180109 2.567316 1.552230 5.040583 3.065384 0.000000 4.248717 5.523224 4.278112 3.339578 4.498786 3.547381 5.001021 6.566145 1.543993 4.327916 5.566094 5.133506 3.087926 2.107997 5.914223 3.316059 0.966618 0.000000 3.550866 2.821968 4.877114 3.556834 3.711006 5.087125 2.858229 0.967115 5.064282 7.285010 2.506730 3.031331 5.969078 5.884795 1.468746 6.599775 5.837996 6.606113 0.000000 2.812921 1.899052 4.053116 2.991016 3.252985 4.719195 2.809095 1.548254 4.707242 6.591710 2.814936 3.402194 5.623855 5.556546 1.924501 6.132937 5.549303 6.239986 0.974597 0.000000 4.295866 5.556146 3.490084 4.765344 4.061353 2.973064 5.361758 8.108384 4.374686 0.967824 6.338050 6.448782 2.567030 3.049319 6.881172 1.544123 4.208262 4.168656 7.649498 7.045211 0.000000 4.898551 6.194527 4.031993 5.162474 4.815053 3.641244 6.069079 8.666422 4.501405 1.535967 7.016184 7.032337 3.066351 3.301936 7.542165 2.095204 4.225394 3.973787 8.288343 7.677703 0.967127 0.000000 2.045123 2.613363 2.626504 3.188444 0.968107 2.144503 2.048086 4.843604 4.230266 3.859951 3.009810 3.652454 3.111734 3.679251 3.379446 3.362638 4.668482 5.325356 4.093182 3.611178 4.134465 4.996637 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:.3797,-.9461,.2576;1.595,-1.6841,.2578;-.6944,-1.8245,.4638;.4354,.0102,1.302;.2212,-.2038,-1.0087;-1.1852,.6345,-1.0029;1.3009,.8429,-1.2001;4.0455,.4976,.8915;-.8594,1.321,1.7268;-3.3168,-1.5419,-.4066;2.1118,1.4799,-1.2436;1.8695,2.3142,-.8093;-2.0538,1.1142,-.8301;-1.9541,1.5004,.1131;2.8551,1.0049,-.6767;-2.7759,.3887,-.7929;-1.5676,1.9625,1.5437;-2.2669,1.7645,2.181;3.7637,.1097,.0516;3.1747,-.6305,.2862;-3.7919,-.7734,-.7535;-4.4927,-.5993,-.1101;.2143,-.7951,-1.7752; 1.1871174 0.5364301 0.4763844 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= 1.76D-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 -9.77287484e-01 2.55397480e+00 1.47371001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000134996 0.002970348 -0.008285113 0.007811581 -0.007572498 -0.001367259 -0.009178901 -0.002550863 0.002288327 0.002655351 0.008319901 0.005255847 -0.000603360 -0.000633448 -0.001726702 0.000202199 -0.001195662 0.000435581 -0.000720270 -0.000839754 0.000948060 0.002458625 0.000730005 0.001063793 0.003057262 -0.001526464 0.001135671 0.000450997 -0.003278723 0.000853773 0.000837258 0.001988353 -0.000649127 0.000157899 0.000915005 -0.000445826 0.000473105 0.000799670 -0.000493665 -0.000929899 -0.001542717 -0.002396869 -0.001476301 0.001096650 -0.000638872 0.002349890 0.001731276 -0.000556867 0.000314939 0.002008934 0.000228342 -0.002219556 0.000951671 0.001744869 0.001636084 -0.001282903 -0.000766230 -0.003673572 -0.002066108 0.001865628 -0.001119590 -0.000656447 -0.001559371 -0.002459080 0.002200864 0.001879293 0.000110335 -0.000567091 0.001186716 0.009178901 0.002760615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.020524990481 -784.020525370454 -0.000000379973 -784.020525370666 -0.000000000212 -784.020525374688 -0.000000004023 -784.020525374746 -0.000000000058 -784.020525375 5 7.813998556849e+02 -3.227304126039e+03 9.702545338545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11621.100S Wed Jun 28 11:56:45 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 1.004067 -0.441749 -0.445553 -0.456243 -0.889105 0.543582 0.564148 0.334344 0.332954 0.332363 -0.629971 0.368243 -0.798378 0.545453 0.555105 0.555056 -0.599847 0.327459 -0.598896 0.342625 -0.606025 0.330848 0.329520 1.00000 -24.65434 -24.65270 -24.64682 -19.20142 -19.18824 -19.15598 -19.15524 -19.15016 -19.14941 -6.86778 -1.20729 -1.16493 -1.16121 -1.10312 -1.09343 -1.04304 -1.04186 -1.03608 -1.02960 -0.60061 -0.59006 -0.58753 -0.58391 -0.57937 -0.56029 -0.55507 -0.55340 -0.53401 -0.51031 -0.50586 -0.45686 -0.44441 -0.43232 -0.42956 -0.42590 -0.42040 -0.41584 -0.41523 -0.39680 -0.39566 -0.37847 -0.37724 -0.35327 -0.35073 -0.34810 -0.34681 -0.01188 0.01027 0.02213 0.02743 0.05366 0.06627 0.08621 0.09106 0.10458 0.11226 0.12408 0.12767 0.13289 0.14094 0.15099 0.15341 0.15922 0.16273 0.16749 0.17193 0.17744 0.18059 0.18889 0.19107 0.20382 0.21183 0.22499 0.22578 0.23403 0.24157 0.24979 0.25269 0.26163 0.26737 0.27488 0.27965 0.28148 0.28316 0.28715 0.29281 0.30315 0.31197 0.32531 0.33186 0.33463 0.34685 0.35258 0.36988 0.39549 0.40705 0.41539 0.43394 0.44597 0.46617 0.47887 0.48427 0.49621 0.49903 0.50721 0.51427 0.52621 0.52857 0.53484 0.55217 0.56321 0.57992 0.58189 0.60269 0.61376 0.64079 0.65084 0.65455 0.68411 0.75511 0.88884 0.91837 0.92678 0.94332 0.95252 0.96654 0.96945 0.97672 0.98926 1.00365 1.00735 1.02377 1.03257 1.03861 1.05263 1.06658 1.07650 1.08902 1.15822 1.17045 1.17664 1.19305 1.20155 1.22726 1.25922 1.26835 1.28605 1.30236 1.32137 1.33357 1.35403 1.35890 1.36645 1.37309 1.38187 1.39026 1.40041 1.41947 1.42554 1.44111 1.45824 1.47132 1.49023 1.49947 1.51939 1.54587 1.55509 1.57795 1.58853 1.59240 1.60537 1.62091 1.63878 1.64362 1.67785 1.70054 1.74278 1.77045 1.77865 1.79425 1.83199 1.89095 1.92135 1.93587 1.97438 1.98712 1.99714 2.00606 2.03620 2.05246 2.08844 2.12069 2.18334 2.19948 2.22855 2.25765 2.26882 2.29541 2.31812 2.36674 2.38500 2.43375 2.53454 2.58600 2.59709 2.61594 2.61750 2.63771 2.67981 2.68437 2.72825 2.76306 2.80729 2.81853 2.84159 2.85883 3.08892 3.09736 3.11345 3.11581 3.13278 3.15392 3.15864 3.17692 3.19246 3.25543 3.26671 3.27919 3.28368 3.29963 3.31543 3.32169 3.45580 3.47958 3.50098 3.64091 3.64805 3.68884 3.77585 3.79415 3.79841 3.80673 3.82249 3.83284 3.84022 3.84443 3.85548 3.86223 3.87744 3.88069 3.89951 3.90758 3.92333 3.95748 3.96358 4.08825 4.22304 4.24136 4.36629 4.64280 4.65583 4.94556 4.95715 4.97147 5.05854 5.14495 5.17251 5.28647 5.34119 5.34342 5.37773 5.52630 5.58019 5.59865 5.61031 5.64547 5.68269 5.71381 5.73187 6.31383 6.32353 6.36423 6.39289 6.42792 6.45362 6.49291 6.62128 6.63655 14.54190 49.84154 49.84627 49.87637 49.88095 49.89813 49.97437 66.82359 66.83740 66.85146 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 1.005838 -0.419465 -0.433754 -0.476988 -0.849977 0.511513 0.532636 0.332454 0.325850 0.330047 -0.575358 0.367606 -0.725006 0.514210 0.540916 0.549947 -0.626785 0.330303 -0.623833 0.332752 -0.615911 0.332558 0.340448 1.00000 -1.14770177e+00 2.32188665e+00 -5.41397910e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9172 5.9016 -0.1376 6.5847 -18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487 24.8654 -14.9916 -9.8738 12.1719 -5.2755 4.7487 -78.0192 18.4951 13.0352 11.0262 22.8579 71.0919 -1.2736 1.4713 -9.0532 -3.5649 -1177.8137 -600.0824 -322.0627 111.5956 -13.3801 84.4696 -17.7013 -38.5265 35.4057 -323.3480 -332.2823 -159.9799 20.4487 -15.4419 -25.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0205254 6.735E-9 7.408E-5 19.2528512,-11.4117233,-7.8411279,-2.6052224,-6.7318884,6.0320577 C01 [X(B1F3H13O6)] -0.3282582 2.5214596 -0.4957783 -0.000080187 0.000039524 0.000251409 0.000077706 -0.000012037 0.000063525 0.000154426 0.000063246 0.000066227 -0.000003805 0.000019189 -0.000061226 0.000027261 -0.000068577 -0.000079903 -0.000040514 0.000098505 -0.000089911 -0.000160205 0.000007121 0.000063892 0.000037954 0.000063895 -0.000037102 -0.000034151 0.000024869 -0.000021055 -0.000061747 -0.000045012 -0.000046787 0.000083355 -0.000094829 -0.000094547 -0.000056243 0.000005531 -0.000007726 -0.000016518 -0.000263380 0.000033293 -0.000006226 0.000057698 0.000022113 0.000022556 0.000132931 -0.000037190 -0.000028834 0.000033267 -0.000084323 0.000009345 0.000023855 -0.000130783 -0.000017649 0.000017063 -0.000033986 0.000002859 -0.000009188 0.000109650 0.000035464 0.000012711 -0.000012728 0.000055638 -0.000054274 0.000085741 0.000009172 -0.000008961 -0.000008791 -0.000009656 -0.000043147 0.000050208 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:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.046;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF93 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:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.0459;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; Optimization basicity/ CONF93 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/CONF93/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 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4218 1.4028 1.4171 1.4764 1.6373 1.5159 0.9681 1.0072 1.0321 0.9671 0.9729 0.9678 0.9713 1.0486 1.0241 1.0242 1.5522 1.4687 1.5441 0.9666 0.9746 0.9671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2402 108.457 110.66 110.1384 111.0194 107.277 110.2795 112.2724 111.8859 104.9939 108.0222 109.0797 108.3775 104.7454 108.9198 104.6878 106.0735 107.5945 99.1148 105.509 111.5016 111.4992 105.7578 102.0291 106.4877 105.0844 110.9976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 13 11 13 5 5 13 11 13 6 7 14 15 16 6 7 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 -2 171.1921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3887 170.6786 171.5024 176.6916 184.4411 180.8403 176.9101 173.5246 181.8657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 7 7 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 23 6 7 23 6 7 23 12 15 12 15 12 15 14 16 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 179.6308 -63.6648 59.3736 58.1528 174.8571 -62.1044 -62.2298 54.4746 177.513 -87.5077 27.0805 32.2322 146.8204 149.4169 -95.9948 45.8053 -65.4304 -74.0758 174.6885 167.7005 56.4648 -114.6189 -2.9734 0.1901 111.8356 -20.124 -129.7317 90.4816 -19.1261 31.0582 144.7812 -79.8585 33.8646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00130 0.00193 0.00335 0.00541 0.00609 0.00707 0.00775 0.00956 0.01267 0.01366 0.01483 0.01686 0.01906 0.02204 0.02303 0.02442 0.02494 0.02824 0.02918 0.03116 0.03134 0.03479 0.03694 0.03882 0.03944 0.04262 0.04354 0.04813 0.05091 0.05429 0.05948 0.06765 0.07116 0.07624 0.07833 0.08556 0.08592 0.08991 0.09913 0.11636 0.15279 0.18584 0.19167 0.24852 0.26904 0.31618 0.32708 0.33554 0.35705 0.36598 0.37718 0.38848 0.48276 0.48412 0.50675 0.51611 0.51846 0.52033 0.52061 0.52126 0.53025 0.71237 Angle between quadratic step and forces= 69.91 degrees. 1 2 3 0.01355582 0.00008772 0.00000000 0.00004543 0.00000449 0.00000449 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.68681 2.65090 2.67797 2.78997 3.09410 2.86465 1.82946 1.90331 1.95035 1.82758 1.83860 1.82892 1.83544 1.98157 1.93533 1.93551 2.93329 2.77553 2.91797 1.82664 1.84172 1.82761 1.90660 1.89293 1.93138 1.92228 1.93765 1.87234 1.92474 1.95952 1.95278 1.83249 1.88534 1.90380 1.89154 1.82815 1.90101 1.82715 1.85133 1.87788 1.72988 1.84148 1.94607 1.94603 1.84582 1.78074 1.85856 1.83407 1.93727 2.98787 3.00875 2.97890 2.99328 3.08385 3.21910 3.15626 3.08766 3.02858 3.17416 3.13515 -1.11116 1.03627 1.01496 3.05183 -1.08393 -1.08611 0.95076 3.09819 -1.52730 0.47264 0.56256 2.56250 2.60782 -1.67543 0.79945 -1.14198 -1.29287 3.04889 2.92693 0.98550 -2.00048 -0.05189 0.00332 1.95190 -0.35123 -2.26424 1.57920 -0.33381 0.54207 2.52691 -1.39379 0.59105 0.00006 -0.00012 -0.00006 0.00017 0.00003 -0.00003 -0.00000 -0.00010 0.00011 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00006 -0.00005 -0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 -0.00002 0.00012 -0.00009 0.00007 -0.00001 0.00001 -0.00010 -0.00000 0.00002 -0.00009 0.00014 -0.00003 -0.00019 0.00020 0.00007 -0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00011 0.00001 -0.00005 -0.00023 0.00015 -0.00018 0.00003 0.00020 -0.00018 0.00002 0.00000 -0.00012 0.00010 0.00007 -0.00002 0.00001 0.00002 -0.00006 -0.00003 0.00003 -0.00005 -0.00002 0.00001 0.00005 0.00004 0.00007 -0.00004 -0.00001 -0.00011 -0.00017 -0.00004 -0.00009 -0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00003 -0.00008 -0.00004 0.00004 0.00008 -0.00009 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00075 -0.00009 0.00082 0.00434 -0.00993 -0.00008 -0.00104 0.00273 -0.00014 0.00017 -0.00005 0.00006 -0.00295 0.00083 0.00014 -0.00355 0.00961 -0.00235 0.00006 -0.00025 0.00002 0.00094 -0.00017 -0.00071 0.00028 -0.00016 -0.00019 0.00429 0.00084 0.00083 -0.01395 0.00318 0.00409 -0.00079 -0.00051 -0.00060 0.00080 0.00061 0.00039 -0.00080 -0.00023 0.00024 0.00254 0.00047 0.00239 0.00217 0.00029 -0.00155 -0.00090 0.00412 0.00075 -0.00414 0.00053 0.00269 0.00351 -0.00012 -0.00404 -0.00237 0.00960 -0.00449 0.00212 0.00901 -0.00509 0.00152 0.00888 -0.00521 0.00140 0.00887 0.00770 0.00561 0.00445 0.00330 0.00214 -0.01299 -0.01334 -0.00918 -0.00953 -0.00821 -0.00857 -0.01167 -0.00910 -0.01396 -0.01139 0.00541 0.00597 0.00688 0.00744 -0.00952 -0.00921 -0.01073 -0.01042 -0.00017 -0.00075 -0.00009 0.00082 0.00434 -0.00993 -0.00008 -0.00104 0.00273 -0.00014 0.00017 -0.00005 0.00006 -0.00295 0.00083 0.00014 -0.00355 0.00961 -0.00235 0.00006 -0.00025 0.00002 0.00094 -0.00018 -0.00071 0.00028 -0.00016 -0.00019 0.00427 0.00083 0.00081 -0.01394 0.00318 0.00409 -0.00078 -0.00051 -0.00060 0.00080 0.00061 0.00039 -0.00080 -0.00023 0.00024 0.00254 0.00046 0.00239 0.00217 0.00029 -0.00155 -0.00090 0.00412 0.00075 -0.00414 0.00053 0.00268 0.00351 -0.00012 -0.00404 -0.00237 0.00961 -0.00449 0.00211 0.00901 -0.00509 0.00152 0.00889 -0.00521 0.00139 0.00886 0.00770 0.00562 0.00446 0.00329 0.00213 -0.01299 -0.01334 -0.00918 -0.00953 -0.00821 -0.00856 -0.01167 -0.00909 -0.01397 -0.01139 0.00541 0.00597 0.00688 0.00744 -0.00952 -0.00921 -0.01073 -0.01042 2.68664 2.65015 2.67788 2.79079 3.09844 2.85472 1.82938 1.90226 1.95309 1.82744 1.83877 1.82887 1.83551 1.97861 1.93616 1.93565 2.92974 2.78513 2.91562 1.82670 1.84147 1.82762 1.90754 1.89276 1.93067 1.92256 1.93749 1.87214 1.92901 1.96035 1.95358 1.81855 1.88852 1.90789 1.89076 1.82764 1.90040 1.82794 1.85194 1.87827 1.72908 1.84125 1.94631 1.94856 1.84628 1.78313 1.86073 1.83436 1.93572 2.98696 3.01287 2.97965 2.98915 3.08438 3.22179 3.15977 3.08754 3.02454 3.17178 -3.13843 -1.11566 1.03838 1.02397 3.04674 -1.08241 -1.07723 0.94555 3.09958 -1.51843 0.48035 0.56817 2.56696 2.61111 -1.67330 0.78647 -1.15531 -1.30205 3.03936 2.91871 0.97693 -2.01215 -0.06098 -0.01065 1.94051 -0.34582 -2.25828 1.58609 -0.32637 0.53255 2.51770 -1.40452 0.58063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000079 0.042699 0.013565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.019640e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 691.6406967431 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) -0.0229388812 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.421800 0.000000 1.402795 2.303006 0.000000 1.417119 2.303372 2.311905 0.000000 1.476389 2.383794 2.373453 2.330384 0.000000 2.556610 3.833370 2.904919 2.885875 1.637328 0.000000 2.484797 2.932163 3.723572 2.775389 1.515910 2.502621 0.000000 3.990492 3.341562 5.295463 3.665923 4.327556 5.564862 3.467964 0.000000 2.972225 4.148871 3.393626 1.890879 3.313006 2.833499 3.669124 5.043227 0.000000 3.802690 4.958587 2.777445 4.405352 3.830226 3.104198 5.257403 7.749074 4.334401 0.000000 3.337590 3.540082 4.659322 3.383830 2.542512 3.412155 1.032083 3.043514 4.204361 6.269099 0.000000 3.739968 4.147317 5.032190 3.438367 3.016082 3.491372 1.625010 3.305775 3.855491 6.475251 0.971274 0.000000 3.369026 4.725248 3.486828 3.458448 2.635304 1.007187 3.385956 6.367582 2.829762 2.971439 4.202016 4.102730 0.000000 3.384219 4.770518 3.572704 3.056730 2.982396 1.608213 3.570976 6.132430 1.958194 3.373819 4.286311 4.016534 1.024134 0.000000 3.287396 3.113142 4.680319 3.280170 2.916929 4.070334 1.647929 2.033146 4.435589 6.682180 1.048600 1.644204 4.912533 4.898739 0.000000 3.583761 4.950279 3.287859 3.852803 3.062715 1.623175 4.122163 7.027120 3.300204 2.041879 5.028216 5.028579 1.024227 1.652887 5.665775 0.000000 3.729135 4.995363 4.033608 2.807528 3.795727 2.897371 4.124346 5.837692 0.972946 4.375460 4.641087 4.180109 2.567316 1.552230 5.040583 3.065384 0.000000 4.248717 5.523224 4.278112 3.339578 4.498786 3.547381 5.001021 6.566145 1.543993 4.327916 5.566094 5.133506 3.087926 2.107997 5.914223 3.316059 0.966618 0.000000 3.550866 2.821968 4.877114 3.556834 3.711006 5.087125 2.858229 0.967115 5.064282 7.285010 2.506730 3.031331 5.969078 5.884795 1.468746 6.599775 5.837996 6.606113 0.000000 2.812921 1.899052 4.053116 2.991016 3.252985 4.719195 2.809095 1.548254 4.707242 6.591710 2.814936 3.402194 5.623855 5.556546 1.924501 6.132937 5.549303 6.239986 0.974597 0.000000 4.295866 5.556146 3.490084 4.765344 4.061353 2.973064 5.361758 8.108384 4.374686 0.967824 6.338050 6.448782 2.567030 3.049319 6.881172 1.544123 4.208262 4.168656 7.649498 7.045211 0.000000 4.898551 6.194527 4.031993 5.162474 4.815053 3.641244 6.069079 8.666422 4.501405 1.535967 7.016184 7.032337 3.066351 3.301936 7.542165 2.095204 4.225394 3.973787 8.288343 7.677703 0.967127 0.000000 2.045123 2.613363 2.626504 3.188444 0.968107 2.144503 2.048086 4.843604 4.230266 3.859951 3.009810 3.652454 3.111734 3.679251 3.379446 3.362638 4.668482 5.325356 4.093182 3.611178 4.134465 4.996637 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:.3797,-.9461,.2576;1.595,-1.6841,.2578;-.6944,-1.8245,.4638;.4354,.0102,1.302;.2212,-.2038,-1.0087;-1.1852,.6345,-1.0029;1.3009,.8429,-1.2001;4.0455,.4976,.8915;-.8594,1.321,1.7268;-3.3168,-1.5419,-.4066;2.1118,1.4799,-1.2436;1.8695,2.3142,-.8093;-2.0538,1.1142,-.8301;-1.9541,1.5004,.1131;2.8551,1.0049,-.6767;-2.7759,.3887,-.7929;-1.5676,1.9625,1.5437;-2.2669,1.7645,2.181;3.7637,.1097,.0516;3.1747,-.6305,.2862;-3.7919,-.7734,-.7535;-4.4927,-.5993,-.1101;.2143,-.7951,-1.7752; 1.1871174 0.5364301 0.4763844 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= 1.76D-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 -784.020525374755 -784.020525375 1 7.813998745383e+02 -3.227304134083e+03 9.702545230447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.93D+01 8.18D-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= 1.54D+00 1.41D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.57D-02 2.44D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 7.67D-05 8.17D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.29D-07 3.39D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.54D-10 1.25D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.38D-13 3.24D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.720 1.101 78.696 1.379 1.358 74.807 78.213 0.558 75.632 0.749 1.640 71.775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3666.800S Wed Jun 28 12:04:27 2023 -24.65434 -24.65270 -24.64682 -19.20141 -19.18824 -19.15598 -19.15524 -19.15016 -19.14941 -6.86778 -1.20729 -1.16493 -1.16121 -1.10312 -1.09343 -1.04304 -1.04186 -1.03608 -1.02960 -0.60061 -0.59006 -0.58753 -0.58391 -0.57937 -0.56029 -0.55507 -0.55340 -0.53401 -0.51031 -0.50586 -0.45686 -0.44441 -0.43232 -0.42956 -0.42590 -0.42040 -0.41584 -0.41523 -0.39680 -0.39566 -0.37847 -0.37724 -0.35327 -0.35073 -0.34810 -0.34681 -0.01188 0.01027 0.02213 0.02743 0.05366 0.06627 0.08621 0.09106 0.10458 0.11226 0.12408 0.12767 0.13289 0.14094 0.15099 0.15341 0.15923 0.16273 0.16749 0.17193 0.17744 0.18059 0.18889 0.19107 0.20382 0.21183 0.22499 0.22578 0.23403 0.24157 0.24979 0.25269 0.26163 0.26737 0.27488 0.27965 0.28148 0.28316 0.28715 0.29281 0.30315 0.31197 0.32531 0.33186 0.33463 0.34685 0.35258 0.36988 0.39549 0.40705 0.41539 0.43394 0.44597 0.46617 0.47887 0.48427 0.49621 0.49903 0.50721 0.51427 0.52621 0.52857 0.53484 0.55217 0.56321 0.57992 0.58189 0.60269 0.61376 0.64079 0.65084 0.65455 0.68411 0.75511 0.88884 0.91837 0.92678 0.94332 0.95252 0.96654 0.96945 0.97672 0.98926 1.00365 1.00735 1.02377 1.03257 1.03861 1.05263 1.06658 1.07650 1.08902 1.15822 1.17045 1.17664 1.19305 1.20155 1.22726 1.25922 1.26835 1.28605 1.30236 1.32137 1.33357 1.35403 1.35890 1.36645 1.37309 1.38187 1.39026 1.40041 1.41947 1.42554 1.44111 1.45824 1.47132 1.49023 1.49947 1.51939 1.54587 1.55509 1.57795 1.58853 1.59240 1.60537 1.62091 1.63878 1.64362 1.67785 1.70054 1.74278 1.77045 1.77865 1.79425 1.83199 1.89095 1.92135 1.93587 1.97438 1.98712 1.99714 2.00606 2.03620 2.05246 2.08844 2.12069 2.18334 2.19948 2.22855 2.25765 2.26882 2.29541 2.31812 2.36674 2.38500 2.43375 2.53454 2.58600 2.59709 2.61594 2.61750 2.63771 2.67981 2.68437 2.72825 2.76306 2.80729 2.81853 2.84159 2.85883 3.08892 3.09736 3.11345 3.11581 3.13278 3.15392 3.15864 3.17692 3.19246 3.25543 3.26671 3.27919 3.28368 3.29963 3.31543 3.32169 3.45580 3.47958 3.50098 3.64091 3.64805 3.68884 3.77585 3.79415 3.79841 3.80673 3.82249 3.83284 3.84022 3.84443 3.85548 3.86223 3.87744 3.88069 3.89951 3.90758 3.92333 3.95748 3.96358 4.08825 4.22304 4.24136 4.36628 4.64280 4.65583 4.94556 4.95715 4.97147 5.05854 5.14495 5.17251 5.28647 5.34119 5.34342 5.37773 5.52630 5.58019 5.59865 5.61031 5.64547 5.68269 5.71381 5.73187 6.31383 6.32353 6.36423 6.39289 6.42792 6.45362 6.49291 6.62128 6.63655 14.54190 49.84154 49.84627 49.87637 49.88095 49.89813 49.97437 66.82359 66.83740 66.85146 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 1.005840 -0.419466 -0.433755 -0.476988 -0.849977 0.511513 0.532636 0.332454 0.325850 0.330047 -0.575357 0.367606 -0.725007 0.514210 0.540916 0.549947 -0.626786 0.330304 -0.623832 0.332752 -0.615912 0.332558 0.340448 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 1.005840 -0.419466 -0.433755 -0.476988 -0.509529 0.865800 0.850664 0.029368 0.041373 0.046693 1.00000 -1.14770050e+00 2.32188708e+00 -5.41410989e-02 8.27197977e+01 1.10088196e+00 7.86964637e+01 1.37904002e+00 1.35808727e+00 7.48074273e+01 -10.3243 -0.0004 -0.0002 0.0008 11.3168 21.0678 31.1035 42.2961 45.8239 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 -784.0205254 5.43E-9 7.405E-5 0.172985 0.1911685 -783.8293568 -783.8284127 -783.8942889 19.2528496,-11.4117283,-7.8411213,-2.6052254,-6.7318928,6.0320615 C01 [X(B1F3H13O6)] -0.3282571 2.5214593 -0.4957798 2.2835671 0.0196285 -0.0134839 -0.0854166 2.2833107 -0.0563275 -0.0487099 -0.0948379 2.3687578 -1.0546211 0.3410612 0.0016363 0.362898 -1.0405129 0.0655488 -0.0189908 0.0614316 -0.6230228 -1.1703067 -0.1998755 0.2580369 -0.1714936 -0.6583895 0.0999108 0.2674539 0.1052503 -0.7382804 -0.6844273 -0.1447506 -0.1326534 -0.107674 -1.1216835 -0.3127857 -0.1105053 -0.3164591 -0.825896 -1.3469036 0.097727 0.09774 0.087919 -1.059518 0.2427588 0.1046189 0.2723632 -1.3687518 0.7965347 -0.5112548 -0.0586975 -0.549978 0.9749684 0.0350338 -0.0768583 0.0569588 0.4084594 1.4529535 0.3982503 -0.3486979 0.4439868 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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:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.046;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.0459;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; 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/ CONF93 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 46 691.6406967431 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) -0.0229388812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421800 0.000000 1.402795 2.303006 0.000000 1.417119 2.303372 2.311905 0.000000 1.476389 2.383794 2.373453 2.330384 0.000000 2.556610 3.833370 2.904919 2.885875 1.637328 0.000000 2.484797 2.932163 3.723572 2.775389 1.515910 2.502621 0.000000 3.990492 3.341562 5.295463 3.665923 4.327556 5.564862 3.467964 0.000000 2.972225 4.148871 3.393626 1.890879 3.313006 2.833499 3.669124 5.043227 0.000000 3.802690 4.958587 2.777445 4.405352 3.830226 3.104198 5.257403 7.749074 4.334401 0.000000 3.337590 3.540082 4.659322 3.383830 2.542512 3.412155 1.032083 3.043514 4.204361 6.269099 0.000000 3.739968 4.147317 5.032190 3.438367 3.016082 3.491372 1.625010 3.305775 3.855491 6.475251 0.971274 0.000000 3.369026 4.725248 3.486828 3.458448 2.635304 1.007187 3.385956 6.367582 2.829762 2.971439 4.202016 4.102730 0.000000 3.384219 4.770518 3.572704 3.056730 2.982396 1.608213 3.570976 6.132430 1.958194 3.373819 4.286311 4.016534 1.024134 0.000000 3.287396 3.113142 4.680319 3.280170 2.916929 4.070334 1.647929 2.033146 4.435589 6.682180 1.048600 1.644204 4.912533 4.898739 0.000000 3.583761 4.950279 3.287859 3.852803 3.062715 1.623175 4.122163 7.027120 3.300204 2.041879 5.028216 5.028579 1.024227 1.652887 5.665775 0.000000 3.729135 4.995363 4.033608 2.807528 3.795727 2.897371 4.124346 5.837692 0.972946 4.375460 4.641087 4.180109 2.567316 1.552230 5.040583 3.065384 0.000000 4.248717 5.523224 4.278112 3.339578 4.498786 3.547381 5.001021 6.566145 1.543993 4.327916 5.566094 5.133506 3.087926 2.107997 5.914223 3.316059 0.966618 0.000000 3.550866 2.821968 4.877114 3.556834 3.711006 5.087125 2.858229 0.967115 5.064282 7.285010 2.506730 3.031331 5.969078 5.884795 1.468746 6.599775 5.837996 6.606113 0.000000 2.812921 1.899052 4.053116 2.991016 3.252985 4.719195 2.809095 1.548254 4.707242 6.591710 2.814936 3.402194 5.623855 5.556546 1.924501 6.132937 5.549303 6.239986 0.974597 0.000000 4.295866 5.556146 3.490084 4.765344 4.061353 2.973064 5.361758 8.108384 4.374686 0.967824 6.338050 6.448782 2.567030 3.049319 6.881172 1.544123 4.208262 4.168656 7.649498 7.045211 0.000000 4.898551 6.194527 4.031993 5.162474 4.815053 3.641244 6.069079 8.666422 4.501405 1.535967 7.016184 7.032337 3.066351 3.301936 7.542165 2.095204 4.225394 3.973787 8.288343 7.677703 0.967127 0.000000 2.045123 2.613363 2.626504 3.188444 0.968107 2.144503 2.048086 4.843604 4.230266 3.859951 3.009810 3.652454 3.111734 3.679251 3.379446 3.362638 4.668482 5.325356 4.093182 3.611178 4.134465 4.996637 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:.3797,-.9461,.2576;1.595,-1.6841,.2578;-.6944,-1.8245,.4638;.4354,.0102,1.302;.2212,-.2038,-1.0087;-1.1852,.6345,-1.0029;1.3009,.8429,-1.2001;4.0455,.4976,.8915;-.8594,1.321,1.7268;-3.3168,-1.5419,-.4066;2.1118,1.4799,-1.2436;1.8695,2.3142,-.8093;-2.0538,1.1142,-.8301;-1.9541,1.5004,.1131;2.8551,1.0049,-.6767;-2.7759,.3887,-.7929;-1.5676,1.9625,1.5437;-2.2669,1.7645,2.181;3.7637,.1097,.0516;3.1747,-.6305,.2862;-3.7919,-.7734,-.7535;-4.4927,-.5993,-.1101;.2143,-.7951,-1.7752; 1.1871174 0.5364301 0.4763844 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= 1.76D-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 -784.020525374735 -784.020525375 1 7.813998462156e+02 -3.227304119377e+03 9.702545366621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58.700S Wed Jun 28 12:04:35 2023 -24.65434 -24.65270 -24.64682 -19.20142 -19.18824 -19.15598 -19.15524 -19.15016 -19.14941 -6.86778 -1.20729 -1.16493 -1.16121 -1.10312 -1.09343 -1.04304 -1.04186 -1.03608 -1.02960 -0.60061 -0.59006 -0.58753 -0.58391 -0.57937 -0.56029 -0.55507 -0.55340 -0.53401 -0.51031 -0.50585 -0.45686 -0.44441 -0.43232 -0.42956 -0.42590 -0.42040 -0.41584 -0.41523 -0.39680 -0.39566 -0.37847 -0.37724 -0.35327 -0.35073 -0.34810 -0.34681 -0.01188 0.01027 0.02213 0.02743 0.05366 0.06627 0.08621 0.09106 0.10458 0.11226 0.12408 0.12767 0.13289 0.14094 0.15099 0.15341 0.15922 0.16273 0.16749 0.17193 0.17744 0.18059 0.18889 0.19107 0.20382 0.21183 0.22499 0.22578 0.23403 0.24157 0.24979 0.25269 0.26163 0.26737 0.27488 0.27965 0.28148 0.28316 0.28715 0.29281 0.30315 0.31197 0.32531 0.33186 0.33463 0.34685 0.35258 0.36988 0.39549 0.40705 0.41539 0.43394 0.44597 0.46617 0.47887 0.48427 0.49621 0.49903 0.50721 0.51427 0.52621 0.52857 0.53484 0.55217 0.56321 0.57992 0.58189 0.60269 0.61376 0.64079 0.65084 0.65455 0.68411 0.75511 0.88884 0.91837 0.92678 0.94332 0.95252 0.96654 0.96945 0.97672 0.98926 1.00365 1.00735 1.02377 1.03257 1.03861 1.05263 1.06658 1.07650 1.08902 1.15822 1.17045 1.17664 1.19305 1.20155 1.22726 1.25922 1.26835 1.28605 1.30236 1.32137 1.33357 1.35403 1.35890 1.36645 1.37309 1.38187 1.39026 1.40041 1.41947 1.42554 1.44111 1.45824 1.47132 1.49023 1.49947 1.51939 1.54587 1.55509 1.57795 1.58853 1.59240 1.60537 1.62091 1.63878 1.64362 1.67785 1.70054 1.74278 1.77045 1.77865 1.79425 1.83199 1.89095 1.92135 1.93587 1.97438 1.98712 1.99714 2.00606 2.03620 2.05246 2.08844 2.12069 2.18334 2.19948 2.22855 2.25765 2.26882 2.29541 2.31812 2.36674 2.38500 2.43375 2.53454 2.58600 2.59709 2.61594 2.61750 2.63771 2.67981 2.68437 2.72825 2.76306 2.80729 2.81853 2.84159 2.85883 3.08892 3.09736 3.11345 3.11581 3.13278 3.15392 3.15864 3.17692 3.19246 3.25543 3.26671 3.27919 3.28368 3.29963 3.31543 3.32169 3.45580 3.47958 3.50098 3.64091 3.64805 3.68884 3.77585 3.79415 3.79841 3.80673 3.82249 3.83284 3.84022 3.84443 3.85548 3.86223 3.87744 3.88069 3.89951 3.90758 3.92333 3.95748 3.96358 4.08825 4.22304 4.24136 4.36629 4.64280 4.65583 4.94556 4.95715 4.97147 5.05854 5.14495 5.17251 5.28647 5.34119 5.34342 5.37773 5.52630 5.58019 5.59865 5.61031 5.64547 5.68269 5.71381 5.73187 6.31383 6.32353 6.36423 6.39289 6.42792 6.45362 6.49291 6.62128 6.63655 14.54190 49.84154 49.84627 49.87637 49.88095 49.89813 49.97437 66.82359 66.83740 66.85146 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 1.005838 -0.419465 -0.433753 -0.476988 -0.849978 0.511513 0.532636 0.332454 0.325850 0.330047 -0.575359 0.367606 -0.725006 0.514210 0.540916 0.549947 -0.626785 0.330303 -0.623833 0.332752 -0.615911 0.332558 0.340448 1.00000 -2.9172 5.9016 -0.1376 6.5847 -18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487 24.8654 -14.9916 -9.8738 12.1719 -5.2755 4.7487 -78.0192 18.4951 13.0351 11.0262 22.8579 71.0919 -1.2736 1.4713 -9.0532 -3.5649 -1177.8137 -600.0824 -322.0628 111.5956 -13.3801 84.4696 -17.7013 -38.5265 35.4057 -323.3480 -332.2823 -159.9799 20.4487 -15.4419 -25.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF93 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0205254 RMSD=7.856e-09 Dipole=-0.328259,2.5214597,-0.4957776 Quadrupole=19.25285,-11.41172,-7.84113,-2.6052196,-6.731887,6.0320554 PG=C01 [X(B1F3H13O6)] 0 0.0722826306 -1.0766674616 0.4561137113 0 0.9657755931 -2.1809191068 0.5178620627 0 -1.1767721365 -1.4637369775 0.9639271851 0 0.6093537594 -0.0209324929 1.2340623704 0 -0.0496231256 -0.5820985561 -0.9296224121 0 -1.0876887923 0.6825853033 -0.9915577827 0 1.2614339454 -0.0398696858 -1.4635696162 0 4.0592309437 -0.9243822996 0.3848748518 0 -0.1013654307 1.7173215205 1.45491025 0 -3.674657594 -0.4470171328 0.2998117402 0 2.214865019 0.2498682345 -1.7322997408 0 2.3319369456 1.1824671513 -1.4875003251 0 -1.7125135438 1.4610322765 -0.857247068 0 -1.3355642392 1.9595868002 -0.0459504293 0 2.8494898887 -0.339161485 -1.1408133171 0 -2.6128585007 1.0577678119 -0.581934135 0 -0.5846992547 2.5196704323 1.1917598594 0 -1.1921131768 2.7060981956 1.9202119488 0 3.529653289 -1.3405972022 -0.309117052 0 2.7818385014 -1.7666047605 0.1481908207 0 -3.9275422028 0.3584212194 -0.1734763469 0 -4.4152215593 0.8874678709 0.4727537098 0 -0.3765283689 -1.2676004929 -1.5299985358 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.0459;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; 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/ CONF93 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 46 691.6406967431 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) -0.0229388812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421800 0.000000 1.402795 2.303006 0.000000 1.417119 2.303372 2.311905 0.000000 1.476389 2.383794 2.373453 2.330384 0.000000 2.556610 3.833370 2.904919 2.885875 1.637328 0.000000 2.484797 2.932163 3.723572 2.775389 1.515910 2.502621 0.000000 3.990492 3.341562 5.295463 3.665923 4.327556 5.564862 3.467964 0.000000 2.972225 4.148871 3.393626 1.890879 3.313006 2.833499 3.669124 5.043227 0.000000 3.802690 4.958587 2.777445 4.405352 3.830226 3.104198 5.257403 7.749074 4.334401 0.000000 3.337590 3.540082 4.659322 3.383830 2.542512 3.412155 1.032083 3.043514 4.204361 6.269099 0.000000 3.739968 4.147317 5.032190 3.438367 3.016082 3.491372 1.625010 3.305775 3.855491 6.475251 0.971274 0.000000 3.369026 4.725248 3.486828 3.458448 2.635304 1.007187 3.385956 6.367582 2.829762 2.971439 4.202016 4.102730 0.000000 3.384219 4.770518 3.572704 3.056730 2.982396 1.608213 3.570976 6.132430 1.958194 3.373819 4.286311 4.016534 1.024134 0.000000 3.287396 3.113142 4.680319 3.280170 2.916929 4.070334 1.647929 2.033146 4.435589 6.682180 1.048600 1.644204 4.912533 4.898739 0.000000 3.583761 4.950279 3.287859 3.852803 3.062715 1.623175 4.122163 7.027120 3.300204 2.041879 5.028216 5.028579 1.024227 1.652887 5.665775 0.000000 3.729135 4.995363 4.033608 2.807528 3.795727 2.897371 4.124346 5.837692 0.972946 4.375460 4.641087 4.180109 2.567316 1.552230 5.040583 3.065384 0.000000 4.248717 5.523224 4.278112 3.339578 4.498786 3.547381 5.001021 6.566145 1.543993 4.327916 5.566094 5.133506 3.087926 2.107997 5.914223 3.316059 0.966618 0.000000 3.550866 2.821968 4.877114 3.556834 3.711006 5.087125 2.858229 0.967115 5.064282 7.285010 2.506730 3.031331 5.969078 5.884795 1.468746 6.599775 5.837996 6.606113 0.000000 2.812921 1.899052 4.053116 2.991016 3.252985 4.719195 2.809095 1.548254 4.707242 6.591710 2.814936 3.402194 5.623855 5.556546 1.924501 6.132937 5.549303 6.239986 0.974597 0.000000 4.295866 5.556146 3.490084 4.765344 4.061353 2.973064 5.361758 8.108384 4.374686 0.967824 6.338050 6.448782 2.567030 3.049319 6.881172 1.544123 4.208262 4.168656 7.649498 7.045211 0.000000 4.898551 6.194527 4.031993 5.162474 4.815053 3.641244 6.069079 8.666422 4.501405 1.535967 7.016184 7.032337 3.066351 3.301936 7.542165 2.095204 4.225394 3.973787 8.288343 7.677703 0.967127 0.000000 2.045123 2.613363 2.626504 3.188444 0.968107 2.144503 2.048086 4.843604 4.230266 3.859951 3.009810 3.652454 3.111734 3.679251 3.379446 3.362638 4.668482 5.325356 4.093182 3.611178 4.134465 4.996637 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:.3797,-.9461,.2576;1.595,-1.6841,.2578;-.6944,-1.8245,.4638;.4354,.0102,1.302;.2212,-.2038,-1.0087;-1.1852,.6345,-1.0029;1.3009,.8429,-1.2001;4.0455,.4976,.8915;-.8594,1.321,1.7268;-3.3168,-1.5419,-.4066;2.1118,1.4799,-1.2436;1.8695,2.3142,-.8093;-2.0538,1.1142,-.8301;-1.9541,1.5004,.1131;2.8551,1.0049,-.6767;-2.7759,.3887,-.7929;-1.5676,1.9625,1.5437;-2.2669,1.7645,2.181;3.7637,.1097,.0516;3.1747,-.6305,.2862;-3.7919,-.7734,-.7535;-4.4927,-.5993,-.1101;.2143,-.7951,-1.7752; 1.1871174 0.5364301 0.4763844 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= 1.76D-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 -784.020525374735 -784.020525375 1 7.813998462156e+02 -3.227304119377e+03 9.702545366621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1013.100S Wed Jun 28 12:06:59 2023 -24.65434 -24.65270 -24.64682 -19.20142 -19.18824 -19.15598 -19.15524 -19.15016 -19.14941 -6.86778 -1.20729 -1.16493 -1.16121 -1.10312 -1.09343 -1.04304 -1.04186 -1.03608 -1.02960 -0.60061 -0.59006 -0.58753 -0.58391 -0.57937 -0.56029 -0.55507 -0.55340 -0.53401 -0.51031 -0.50585 -0.45686 -0.44441 -0.43232 -0.42956 -0.42590 -0.42040 -0.41584 -0.41523 -0.39680 -0.39566 -0.37847 -0.37724 -0.35327 -0.35073 -0.34810 -0.34681 -0.01188 0.01027 0.02213 0.02743 0.05366 0.06627 0.08621 0.09106 0.10458 0.11226 0.12408 0.12767 0.13289 0.14094 0.15099 0.15341 0.15922 0.16273 0.16749 0.17193 0.17744 0.18059 0.18889 0.19107 0.20382 0.21183 0.22499 0.22578 0.23403 0.24157 0.24979 0.25269 0.26163 0.26737 0.27488 0.27965 0.28148 0.28316 0.28715 0.29281 0.30315 0.31197 0.32531 0.33186 0.33463 0.34685 0.35258 0.36988 0.39549 0.40705 0.41539 0.43394 0.44597 0.46617 0.47887 0.48427 0.49621 0.49903 0.50721 0.51427 0.52621 0.52857 0.53484 0.55217 0.56321 0.57992 0.58189 0.60269 0.61376 0.64079 0.65084 0.65455 0.68411 0.75511 0.88884 0.91837 0.92678 0.94332 0.95252 0.96654 0.96945 0.97672 0.98926 1.00365 1.00735 1.02377 1.03257 1.03861 1.05263 1.06658 1.07650 1.08902 1.15822 1.17045 1.17664 1.19305 1.20155 1.22726 1.25922 1.26835 1.28605 1.30236 1.32137 1.33357 1.35403 1.35890 1.36645 1.37309 1.38187 1.39026 1.40041 1.41947 1.42554 1.44111 1.45824 1.47132 1.49023 1.49947 1.51939 1.54587 1.55509 1.57795 1.58853 1.59240 1.60537 1.62091 1.63878 1.64362 1.67785 1.70054 1.74278 1.77045 1.77865 1.79425 1.83199 1.89095 1.92135 1.93587 1.97438 1.98712 1.99714 2.00606 2.03620 2.05246 2.08844 2.12069 2.18334 2.19948 2.22855 2.25765 2.26882 2.29541 2.31812 2.36674 2.38500 2.43375 2.53454 2.58600 2.59709 2.61594 2.61750 2.63771 2.67981 2.68437 2.72825 2.76306 2.80729 2.81853 2.84159 2.85883 3.08892 3.09736 3.11345 3.11581 3.13278 3.15392 3.15864 3.17692 3.19246 3.25543 3.26671 3.27919 3.28368 3.29963 3.31543 3.32169 3.45580 3.47958 3.50098 3.64091 3.64805 3.68884 3.77585 3.79415 3.79841 3.80673 3.82249 3.83284 3.84022 3.84443 3.85548 3.86223 3.87744 3.88069 3.89951 3.90758 3.92333 3.95748 3.96358 4.08825 4.22304 4.24136 4.36629 4.64280 4.65583 4.94556 4.95715 4.97147 5.05854 5.14495 5.17251 5.28647 5.34119 5.34342 5.37773 5.52630 5.58019 5.59865 5.61031 5.64547 5.68269 5.71381 5.73187 6.31383 6.32353 6.36423 6.39289 6.42792 6.45362 6.49291 6.62128 6.63655 14.54190 49.84154 49.84627 49.87637 49.88095 49.89813 49.97437 66.82359 66.83740 66.85146 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 1.005838 -0.419465 -0.433753 -0.476988 -0.849978 0.511513 0.532636 0.332454 0.325850 0.330047 -0.575359 0.367606 -0.725006 0.514210 0.540916 0.549947 -0.626785 0.330303 -0.623833 0.332752 -0.615911 0.332558 0.340448 1.00000 -2.9172 5.9016 -0.1376 6.5847 -18.0274 -57.8844 -52.7666 12.1719 -5.2755 4.7487 24.8654 -14.9916 -9.8738 12.1719 -5.2755 4.7487 -78.0192 18.4951 13.0351 11.0262 22.8579 71.0919 -1.2736 1.4713 -9.0532 -3.5649 -1177.8137 -600.0824 -322.0628 111.5956 -13.3801 84.4696 -17.7013 -38.5265 35.4057 -323.3480 -332.2823 -159.9799 20.4487 -15.4419 -25.8334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF93 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0205254 RMSD=7.856e-09 Dipole=-0.328259,2.5214597,-0.4957776 Quadrupole=19.25285,-11.41172,-7.84113,-2.6052196,-6.731887,6.0320554 PG=C01 [X(B1F3H13O6)] 0 0.0722826306 -1.0766674616 0.4561137113 0 0.9657755931 -2.1809191068 0.5178620627 0 -1.1767721365 -1.4637369775 0.9639271851 0 0.6093537594 -0.0209324929 1.2340623704 0 -0.0496231256 -0.5820985561 -0.9296224121 0 -1.0876887923 0.6825853033 -0.9915577827 0 1.2614339454 -0.0398696858 -1.4635696162 0 4.0592309437 -0.9243822996 0.3848748518 0 -0.1013654307 1.7173215205 1.45491025 0 -3.674657594 -0.4470171328 0.2998117402 0 2.214865019 0.2498682345 -1.7322997408 0 2.3319369456 1.1824671513 -1.4875003251 0 -1.7125135438 1.4610322765 -0.857247068 0 -1.3355642392 1.9595868002 -0.0459504293 0 2.8494898887 -0.339161485 -1.1408133171 0 -2.6128585007 1.0577678119 -0.581934135 0 -0.5846992547 2.5196704323 1.1917598594 0 -1.1921131768 2.7060981956 1.9202119488 0 3.529653289 -1.3405972022 -0.309117052 0 2.7818385014 -1.7666047605 0.1481908207 0 -3.9275422028 0.3584212194 -0.1734763469 0 -4.4152215593 0.8874678709 0.4727537098 0 -0.3765283689 -1.2676004929 -1.5299985358 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0723,-1.0767,.4561;.9658,-2.1809,.5179;-1.1768,-1.4637,.9639;.6094,-.0209,1.2341;-.0496,-.5821,-.9296;-1.0877,.6826,-.9916;1.2614,-.0399,-1.4636;4.0592,-.9244,.3849;-.1014,1.7173,1.4549;-3.6747,-.447,.2998;2.2149,.2499,-1.7323;2.3319,1.1825,-1.4875;-1.7125,1.461,-.8572;-1.3356,1.9596,-.0459;2.8495,-.3392,-1.1408;-2.6129,1.0578,-.5819;-.5847,2.5197,1.1918;-1.1921,2.7061,1.9202;3.5297,-1.3406,-.3091;2.7818,-1.7666,.1482;-3.9275,.3584,-.1735;-4.4152,.8875,.4728;-.3765,-1.2676,-1.53; 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/ CONF93 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 46 691.6406967431 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) -0.0229388812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421800 0.000000 1.402795 2.303006 0.000000 1.417119 2.303372 2.311905 0.000000 1.476389 2.383794 2.373453 2.330384 0.000000 2.556610 3.833370 2.904919 2.885875 1.637328 0.000000 2.484797 2.932163 3.723572 2.775389 1.515910 2.502621 0.000000 3.990492 3.341562 5.295463 3.665923 4.327556 5.564862 3.467964 0.000000 2.972225 4.148871 3.393626 1.890879 3.313006 2.833499 3.669124 5.043227 0.000000 3.802690 4.958587 2.777445 4.405352 3.830226 3.104198 5.257403 7.749074 4.334401 0.000000 3.337590 3.540082 4.659322 3.383830 2.542512 3.412155 1.032083 3.043514 4.204361 6.269099 0.000000 3.739968 4.147317 5.032190 3.438367 3.016082 3.491372 1.625010 3.305775 3.855491 6.475251 0.971274 0.000000 3.369026 4.725248 3.486828 3.458448 2.635304 1.007187 3.385956 6.367582 2.829762 2.971439 4.202016 4.102730 0.000000 3.384219 4.770518 3.572704 3.056730 2.982396 1.608213 3.570976 6.132430 1.958194 3.373819 4.286311 4.016534 1.024134 0.000000 3.287396 3.113142 4.680319 3.280170 2.916929 4.070334 1.647929 2.033146 4.435589 6.682180 1.048600 1.644204 4.912533 4.898739 0.000000 3.583761 4.950279 3.287859 3.852803 3.062715 1.623175 4.122163 7.027120 3.300204 2.041879 5.028216 5.028579 1.024227 1.652887 5.665775 0.000000 3.729135 4.995363 4.033608 2.807528 3.795727 2.897371 4.124346 5.837692 0.972946 4.375460 4.641087 4.180109 2.567316 1.552230 5.040583 3.065384 0.000000 4.248717 5.523224 4.278112 3.339578 4.498786 3.547381 5.001021 6.566145 1.543993 4.327916 5.566094 5.133506 3.087926 2.107997 5.914223 3.316059 0.966618 0.000000 3.550866 2.821968 4.877114 3.556834 3.711006 5.087125 2.858229 0.967115 5.064282 7.285010 2.506730 3.031331 5.969078 5.884795 1.468746 6.599775 5.837996 6.606113 0.000000 2.812921 1.899052 4.053116 2.991016 3.252985 4.719195 2.809095 1.548254 4.707242 6.591710 2.814936 3.402194 5.623855 5.556546 1.924501 6.132937 5.549303 6.239986 0.974597 0.000000 4.295866 5.556146 3.490084 4.765344 4.061353 2.973064 5.361758 8.108384 4.374686 0.967824 6.338050 6.448782 2.567030 3.049319 6.881172 1.544123 4.208262 4.168656 7.649498 7.045211 0.000000 4.898551 6.194527 4.031993 5.162474 4.815053 3.641244 6.069079 8.666422 4.501405 1.535967 7.016184 7.032337 3.066351 3.301936 7.542165 2.095204 4.225394 3.973787 8.288343 7.677703 0.967127 0.000000 2.045123 2.613363 2.626504 3.188444 0.968107 2.144503 2.048086 4.843604 4.230266 3.859951 3.009810 3.652454 3.111734 3.679251 3.379446 3.362638 4.668482 5.325356 4.093182 3.611178 4.134465 4.996637 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:.3797,-.9461,.2576;1.595,-1.6841,.2578;-.6944,-1.8245,.4638;.4354,.0102,1.302;.2212,-.2038,-1.0087;-1.1852,.6345,-1.0029;1.3009,.8429,-1.2001;4.0455,.4976,.8915;-.8594,1.321,1.7268;-3.3168,-1.5419,-.4066;2.1118,1.4799,-1.2436;1.8695,2.3142,-.8093;-2.0538,1.1142,-.8301;-1.9541,1.5004,.1131;2.8551,1.0049,-.6767;-2.7759,.3887,-.7929;-1.5676,1.9625,1.5437;-2.2669,1.7645,2.181;3.7637,.1097,.0516;3.1747,-.6305,.2862;-3.7919,-.7734,-.7535;-4.4927,-.5993,-.1101;.2143,-.7951,-1.7752; 1.1871174 0.5364301 0.4763844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.42D-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 -784.025410437620 -784.058948763833 -0.033538326212 -784.059094884761 -0.000146120929 -784.059249264787 -0.000154380025 -784.059257328124 -0.000008063337 -784.059258154255 -0.000000826131 -784.059258182918 -0.000000028663 -784.059258191824 -0.000000008906 -784.059258191872 -0.000000000048 -784.059258191890 -0.000000000018 -784.059258192 10 7.812916913381e+02 -3.227544704419e+03 9.705645437644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1253.300S Wed Jun 28 12:09:37 2023 -24.65244 -24.65083 -24.64494 -19.20094 -19.18775 -19.15565 -19.15494 -19.14908 -19.14815 -6.85758 -1.20352 -1.16195 -1.15813 -1.10201 -1.09238 -1.04177 -1.04075 -1.03472 -1.02746 -0.59930 -0.58721 -0.58620 -0.58270 -0.57825 -0.55872 -0.55366 -0.55208 -0.53125 -0.50743 -0.50291 -0.45572 -0.44418 -0.43165 -0.42926 -0.42517 -0.42031 -0.41540 -0.41470 -0.39598 -0.39490 -0.37770 -0.37629 -0.35341 -0.35100 -0.34740 -0.34691 -0.01238 0.00973 0.02141 0.02670 0.05243 0.06467 0.08373 0.08914 0.10197 0.10821 0.12148 0.12578 0.13040 0.13874 0.14963 0.14981 0.15667 0.16012 0.16546 0.16996 0.17336 0.17519 0.18196 0.18670 0.19813 0.20876 0.21972 0.22332 0.23035 0.23789 0.24078 0.24562 0.25543 0.25602 0.25967 0.26566 0.27156 0.27962 0.28154 0.28583 0.29363 0.29949 0.30810 0.31842 0.32436 0.33219 0.34691 0.36422 0.37872 0.39507 0.39787 0.40895 0.41819 0.43154 0.44002 0.45191 0.46628 0.47210 0.47528 0.48939 0.50043 0.50280 0.50889 0.51285 0.52457 0.53034 0.53407 0.53613 0.55298 0.55983 0.58469 0.59491 0.60270 0.61344 0.61856 0.63131 0.63975 0.65624 0.67060 0.67815 0.68332 0.69273 0.71123 0.71803 0.73481 0.75000 0.77847 0.79404 0.80417 0.80959 0.81859 0.82718 0.83150 0.83587 0.84518 0.86100 0.87127 0.88615 0.89267 0.90757 0.91597 0.92451 0.93465 0.94178 0.95524 0.96268 0.98099 0.98611 0.99196 1.00280 1.01688 1.02177 1.03303 1.04107 1.05396 1.06013 1.07668 1.08133 1.09531 1.10512 1.12489 1.13604 1.14902 1.15185 1.16045 1.17254 1.17939 1.19521 1.20308 1.20865 1.21936 1.22511 1.23523 1.25067 1.25729 1.27353 1.28557 1.29855 1.30749 1.31342 1.32251 1.32924 1.34381 1.35255 1.35923 1.37858 1.39016 1.39703 1.40674 1.41566 1.42292 1.42435 1.44444 1.45483 1.46113 1.46725 1.47167 1.49144 1.49919 1.51925 1.52870 1.54339 1.55288 1.56516 1.57113 1.58653 1.60208 1.61796 1.62609 1.63775 1.64648 1.64830 1.66948 1.67839 1.70412 1.70777 1.71777 1.73012 1.74621 1.75725 1.80701 1.81389 1.82442 1.84057 1.86305 1.91029 1.91773 1.93515 1.95322 1.98136 2.02036 2.05060 2.07870 2.10261 2.17618 2.19486 2.22515 2.24959 2.27323 2.28210 2.29170 2.32351 2.38680 2.39914 2.53268 2.56215 2.58714 2.65559 2.67723 2.69439 2.70575 2.73573 2.75053 2.76491 2.78974 2.79607 2.81914 2.83189 2.89649 2.92283 2.94088 2.95847 2.99093 3.02784 3.08020 3.11481 3.13235 3.14534 3.16689 3.17443 3.18985 3.22990 3.26458 3.29683 3.29853 3.32098 3.33045 3.33582 3.35432 3.37404 3.38493 3.39738 3.41907 3.43149 3.43821 3.44735 3.46791 3.48031 3.48658 3.51604 3.52540 3.53860 3.54680 3.57824 3.66001 3.66451 3.70840 3.71531 3.79504 3.83709 3.87943 3.91855 3.96275 3.99880 4.02037 4.02339 4.04918 4.06212 4.08027 4.10178 4.13524 4.14369 4.15302 4.15989 4.18169 4.22321 4.23394 4.29423 4.30950 4.33140 4.35966 4.39392 4.44163 4.55343 4.56103 4.59412 4.60654 4.64058 4.65837 4.66991 4.67960 4.68976 4.70283 4.72101 4.73712 4.75322 4.75770 4.76843 4.78360 4.81850 4.83536 4.84310 4.87292 4.88029 4.90320 4.92893 4.94034 4.95401 4.96738 4.98521 5.01377 5.02313 5.03072 5.05362 5.07570 5.10237 5.12510 5.13715 5.13995 5.14975 5.16848 5.17426 5.18187 5.20532 5.22708 5.23780 5.26520 5.28981 5.29657 5.30293 5.32978 5.35239 5.36422 5.38764 5.40883 5.41509 5.43431 5.44160 5.44962 5.48719 5.50280 5.51388 5.54823 5.57425 5.58257 5.59545 5.60402 5.61458 5.62959 5.64657 5.66401 5.71495 5.71925 5.73954 5.74238 5.74748 5.79761 5.81664 5.86774 5.91198 5.92613 5.96119 6.11585 6.40988 6.45929 6.48604 6.52096 6.56172 6.58331 6.64317 6.64813 6.65135 6.65640 6.66687 6.69472 6.72015 6.72915 6.74235 6.75814 6.77248 6.78186 6.81615 6.86377 6.87597 6.91896 6.93054 6.95884 6.97386 6.98092 6.99831 7.00280 7.01356 7.05976 7.07152 7.09122 7.14516 7.15946 7.23232 7.34876 7.36904 7.37532 7.43195 7.44361 7.65643 8.04381 8.06398 14.35494 14.36857 14.37289 14.38130 14.38387 14.38864 14.39368 14.39847 14.40242 14.41325 14.41664 14.42271 14.45229 14.46700 14.47190 14.48891 14.51846 14.58384 14.64983 14.65858 14.66890 14.68454 14.82161 14.86167 14.90950 14.91435 14.96906 15.04139 15.04790 15.05248 16.00627 19.32843 19.34356 19.35974 19.36721 19.38094 19.39130 19.41014 19.41621 19.44577 19.45708 19.52318 19.55728 19.58147 19.61975 19.64686 49.95995 49.96570 49.99430 50.03482 50.03744 50.14738 66.99156 67.05950 67.07200 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 1.373721 -0.487279 -0.454929 -0.527192 -1.164829 0.615953 0.711684 0.292708 0.396300 0.311506 -0.703740 0.309802 -0.860171 0.606789 0.669917 0.639435 -0.707659 0.294914 -0.677260 0.373900 -0.613640 0.296260 0.303810 1.00000 -2.8286 6.0266 -0.4210 6.6707 -17.1464 -57.1072 -52.3043 11.8654 -5.1296 4.6315 25.0396 -14.9212 -10.1184 11.8654 -5.1296 4.6315 -75.2638 19.8115 11.7055 10.4851 23.5508 67.0800 -1.4315 1.8361 -8.9818 -3.9741 -1156.7028 -593.4793 -321.3253 109.8669 -12.2795 80.8924 -16.8052 -37.4182 33.9559 -322.1312 -327.2629 -158.4111 20.3444 -15.8514 -24.6973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF93 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0592582 RMSD=2.351e-09 Dipole=-0.29878,2.5329858,-0.6184815 Quadrupole=19.2530228,-11.2562339,-7.9967889,-2.8126558,-6.6474084,5.8797009 PG=C01 [X(B1F3H13O6)] 0 0.0722826306 -1.0766674616 0.4561137113 0 0.9657755931 -2.1809191068 0.5178620627 0 -1.1767721365 -1.4637369775 0.9639271851 0 0.6093537594 -0.0209324929 1.2340623704 0 -0.0496231256 -0.5820985561 -0.9296224121 0 -1.0876887923 0.6825853033 -0.9915577827 0 1.2614339454 -0.0398696858 -1.4635696162 0 4.0592309437 -0.9243822996 0.3848748518 0 -0.1013654307 1.7173215205 1.45491025 0 -3.674657594 -0.4470171328 0.2998117402 0 2.214865019 0.2498682345 -1.7322997408 0 2.3319369456 1.1824671513 -1.4875003251 0 -1.7125135438 1.4610322765 -0.857247068 0 -1.3355642392 1.9595868002 -0.0459504293 0 2.8494898887 -0.339161485 -1.1408133171 0 -2.6128585007 1.0577678119 -0.581934135 0 -0.5846992547 2.5196704323 1.1917598594 0 -1.1921131768 2.7060981956 1.9202119488 0 3.529653289 -1.3405972022 -0.309117052 0 2.7818385014 -1.7666047605 0.1481908207 0 -3.9275422028 0.3584212194 -0.1734763469 0 -4.4152215593 0.8874678709 0.4727537098 0 -0.3765283689 -1.2676004929 -1.5299985358