Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF14 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.4521;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070883/Gau-122319.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070883/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #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 5H2O-solo/ CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 2 4 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9873 0.962 1.7055 1.7034 0.9619 0.987 0.9621 1.7069 1.7063 0.9622 0.9869 1.7063 0.987 0.9621 0.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 104.6523 104.5786 104.8533 104.5614 105.49 104.5039 104.6077 104.8018 106.5667 105.232 105.2421 104.6611 105.3236 107.7887 104.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 5 7 1 5 1 5 7 2 6 10 12 15 2 6 10 12 15 11 13 7 11 13 11 13 7 11 13 13 1 5 7 4 13 1 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5406 178.8638 179.0773 179.7189 179.3869 179.4627 179.8808 180.3336 180.3071 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 14 -80.6771 29.8104 169.6455 -79.867 -39.2213 71.0783 -149.073 -38.7734 31.7086 142.4085 141.5444 -107.7557 125.8036 -122.8072 -124.4641 -13.0748 100.1093 -148.0668 -10.3544 101.4696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.1198814246 15 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= 170 RedAO= T EigKep= 4.99D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 44 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00007 0.00105 0.00242 0.00426 0.00580 0.00762 0.00829 0.01219 0.01348 0.01662 0.02353 0.03005 0.03423 0.03524 0.04279 0.04420 0.05521 0.05996 0.06975 0.07392 0.07787 0.08349 0.09087 0.09442 0.09958 0.12086 0.13341 0.15265 0.43400 0.49034 0.49763 0.50157 0.51222 0.53611 0.54887 0.55140 0.56442 0.61434 -1.23553837e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86360 1.82384 3.32293 3.31524 1.82368 1.86361 1.82368 3.31679 3.31385 1.82372 1.86329 3.31629 1.86337 1.82365 1.86348 1.83525 1.85880 1.90516 1.83782 1.89499 1.92023 1.83656 1.93074 1.88360 1.92964 1.88097 1.83756 1.93315 1.90134 1.83726 3.10450 3.10509 3.11422 3.09423 3.11343 3.07741 3.14795 3.11462 3.14874 3.15541 -1.58164 0.48160 2.73568 -1.48426 -0.57487 1.43493 -2.59907 -0.58927 0.43851 2.49858 2.43487 -1.78824 2.13169 -2.14514 -2.09650 -0.09014 1.74008 -2.47027 -0.25420 1.81863 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00006 0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00008 -0.00011 0.00001 -0.00000 -0.00002 -0.00002 0.00008 0.00003 -0.00006 0.00003 0.00005 0.00005 0.00004 -0.00006 -0.00011 -0.00005 0.00003 0.00005 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00002 -0.00024 -0.00043 0.00002 0.00004 0.00001 -0.00031 -0.00015 0.00002 0.00004 -0.00028 0.00005 0.00000 0.00004 -0.00007 -0.00014 -0.00009 0.00011 -0.00006 -0.00015 -0.00005 -0.00011 -0.00003 -0.00011 0.00010 -0.00006 -0.00006 -0.00009 0.00003 0.00020 0.00012 0.00009 -0.00023 0.00004 0.00040 0.00024 0.00016 -0.00024 -0.00022 -0.00013 -0.00031 0.00002 -0.00016 0.00003 -0.00010 0.00025 0.00012 0.00049 0.00030 0.00054 0.00034 -0.00064 -0.00071 -0.00069 -0.00075 0.00051 0.00037 0.00061 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00024 -0.00043 0.00002 0.00004 0.00001 -0.00031 -0.00015 0.00002 0.00004 -0.00028 0.00005 0.00000 0.00004 -0.00007 -0.00014 -0.00009 0.00011 -0.00006 -0.00015 -0.00005 -0.00011 -0.00003 -0.00011 0.00010 -0.00006 -0.00006 -0.00009 0.00003 0.00020 0.00012 0.00009 -0.00023 0.00004 0.00040 0.00024 0.00016 -0.00024 -0.00022 -0.00013 -0.00031 0.00002 -0.00016 0.00003 -0.00010 0.00025 0.00012 0.00049 0.00030 0.00054 0.00034 -0.00064 -0.00071 -0.00069 -0.00075 0.00051 0.00037 0.00061 0.00047 1.86365 1.82386 3.32269 3.31482 1.82370 1.86365 1.82369 3.31648 3.31370 1.82374 1.86333 3.31601 1.86342 1.82365 1.86352 1.83518 1.85866 1.90507 1.83793 1.89493 1.92008 1.83651 1.93063 1.88357 1.92954 1.88107 1.83750 1.93309 1.90125 1.83728 3.10470 3.10521 3.11431 3.09400 3.11347 3.07781 3.14820 3.11478 3.14851 3.15519 -1.58177 0.48129 2.73571 -1.48442 -0.57484 1.43484 -2.59883 -0.58915 0.43900 2.49888 2.43540 -1.78790 2.13105 -2.14585 -2.09719 -0.09090 1.74060 -2.46991 -0.25359 1.81909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000039 0.001362 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.339120e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9862 0.9651 1.7584 1.7544 0.9651 0.9862 0.965 1.7552 1.7536 0.9651 0.986 1.7549 0.9861 0.965 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 105.1521 106.5013 109.1575 105.2992 108.5748 110.021 105.2274 110.6232 107.9222 110.5604 107.7714 105.2843 110.7613 108.9386 105.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 1 5 7 1 5 1 5 2 6 10 12 15 2 6 10 12 11 13 7 11 13 11 13 7 11 13 1 5 7 4 13 1 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.8748 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 177.9086 178.4316 177.2864 178.3864 176.3224 180.3643 178.4548 180.4098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 -90.6215 27.5938 156.7431 -85.0416 -32.9375 82.2156 -148.9158 -33.7627 25.1245 143.1584 139.5076 -102.4586 122.1369 -122.9076 -120.1205 -5.1649 99.6994 -141.5362 -14.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0101210542 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.452;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; 0.000000 0.987271 0.000000 0.962028 1.542952 0.000000 3.092060 2.165171 3.259951 0.000000 4.257645 3.535789 4.381656 3.089142 0.000000 4.074245 3.524071 4.232751 3.665706 0.987019 0.000000 2.692309 3.086817 3.081560 4.965838 4.341828 3.598106 0.000000 3.082612 3.407871 3.684176 5.261987 4.723524 3.996466 0.962212 0.000000 4.945911 4.164414 5.187718 3.524238 0.962107 1.541868 4.903141 5.133882 0.000000 1.705496 2.175102 2.162268 4.184079 4.123643 3.562364 0.986937 1.542367 4.756733 0.000000 2.690565 1.703433 3.083697 0.961919 2.693844 3.101572 4.226211 4.429640 3.079766 3.513055 0.000000 3.095869 2.181718 3.377462 1.542749 1.706927 2.188084 4.076898 4.360609 2.159129 3.525943 0.987009 0.000000 4.294442 4.094657 4.495758 4.967918 2.693255 1.706284 2.693291 3.081490 3.078205 3.120356 4.266729 3.544403 0.000000 4.693210 4.584618 4.710264 5.448662 3.093375 2.169000 3.084844 3.653434 3.595134 3.533826 4.859227 4.103201 0.962051 0.000000 3.559283 3.528168 3.821970 4.797696 3.136109 2.216864 1.706341 2.162490 3.626314 2.201362 4.052520 3.519866 0.986966 1.543251 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.6802,-2.1338,.3426;-.2193,-1.8394,.0614;.6393,-2.1569,1.3035;-2.3803,-1.7378,.1487;-1.8335,1.3011,.2424;-.9017,1.6165,.1619;2.2701,-.0372,-.2273;2.4469,-.1109,-1.1703;-2.297,1.7281,-.4846;1.6969,-.8134,-.0202;-1.7563,-1.3035,-.4406;-1.7945,-.3505,-.1867;.7125,2.1474,.0077;.9395,2.5232,.8637;1.2861,1.3485,-.0753; 2.1301171 2.1112108 1.1111843 -19.12157 -19.12155 -19.12148 -19.12136 -19.12133 -1.02672 -1.01590 -1.01587 -0.99787 -0.99765 -0.53236 -0.53209 -0.53129 -0.52933 -0.52827 -0.43155 -0.42568 -0.39783 -0.39321 -0.37602 -0.32484 -0.32389 -0.32294 -0.32025 -0.31912 0.01233 0.05279 0.05362 0.08530 0.09181 0.11297 0.12842 0.13350 0.13533 0.14836 0.15501 0.16968 0.17491 0.18844 0.19192 0.19626 0.21503 0.22019 0.23051 0.24714 0.25894 0.26404 0.27661 0.30118 0.30276 0.33539 0.34765 0.36136 0.38302 0.41064 0.47693 0.49891 0.50533 0.52580 0.54276 0.57400 0.58695 0.62183 0.64493 0.64722 0.89330 0.93420 0.93972 0.97323 0.97502 0.98605 1.01358 1.01656 1.02548 1.02962 1.08288 1.09313 1.10160 1.11234 1.11385 1.20374 1.21872 1.26339 1.29006 1.30246 1.30885 1.32374 1.33115 1.34841 1.36635 1.39645 1.41539 1.43098 1.44122 1.46420 1.57047 1.60250 1.61153 1.62599 1.63742 1.70516 1.75124 1.76224 1.78656 1.80261 2.01171 2.02329 2.03119 2.03645 2.05669 2.28365 2.32778 2.33021 2.38380 2.38902 2.59310 2.60145 2.61658 2.64567 2.66106 2.71712 2.72967 2.78664 2.80161 2.80835 3.06675 3.08231 3.09199 3.10282 3.10622 3.11709 3.12251 3.16229 3.16523 3.18788 3.29427 3.29644 3.32482 3.32993 3.35994 3.62691 3.67919 3.70450 3.73813 3.75040 3.89026 3.90639 3.91302 3.92296 3.94028 4.98620 4.98952 5.00108 5.00435 5.01998 5.39735 5.39971 5.40651 5.40998 5.41309 5.66425 5.66718 5.66998 5.67574 5.68402 49.86891 49.87108 49.91929 49.92102 49.94662 1-A. -1.5839 0.5573 1.6266 2.3378 -34.0527 -36.7369 -29.2394 2.3666 -1.1259 -4.1713 -0.7097 -3.3939 4.1036 2.3666 -1.1259 -4.1713 -27.8901 13.2133 4.0414 -13.7903 -1.3689 -11.0452 12.7705 -1.7339 20.0359 16.0788 -552.1854 -590.2613 -45.8946 13.5723 -22.0319 22.6315 3.6382 -5.4958 -11.0352 -160.5524 -89.4698 -81.6184 -25.8491 19.6632 -4.9638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4226,-2.1733,1.6072;-2.2607,.0471,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; 0.000000 0.986177 0.000000 0.965134 1.549707 0.000000 3.227620 2.279965 3.432932 0.000000 4.371890 3.644097 4.637370 3.157320 0.000000 4.198388 3.648473 4.489109 3.759142 0.986179 0.000000 2.743963 3.163244 3.186679 5.113854 4.409520 3.679221 0.000000 3.156480 3.550952 3.783245 5.491754 4.857107 4.146255 0.965071 0.000000 5.091981 4.324085 5.461478 3.645163 0.965049 1.551162 4.990694 5.298448 0.000000 1.758417 2.247149 2.266579 4.341268 4.211439 3.661040 0.986011 1.550303 4.866525 0.000000 2.738804 1.754352 3.168102 0.965050 2.740500 3.180646 4.324873 4.625433 3.206426 3.605976 0.000000 3.176234 2.259655 3.544376 1.550909 1.755171 2.270663 4.182046 4.552935 2.274149 3.631311 0.986053 0.000000 4.387617 4.208813 4.687097 5.097779 2.739358 1.753612 2.740704 3.208465 3.150482 3.178087 4.386560 3.667427 0.000000 4.816093 4.717894 4.940931 5.606647 3.211940 2.281708 3.148800 3.767148 3.716614 3.618009 4.997174 4.258896 0.965032 0.000000 3.658908 3.649731 4.007516 4.948884 3.188320 2.273774 1.754903 2.281248 3.700934 2.262044 4.180123 3.647980 0.986112 1.550763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3127,-2.2762,.3057;-1.0221,-1.6212,.1049;-.3666,-2.4224,1.2582;-3.0032,-.4966,.1978;-1.0992,2.0217,.1545;-.1195,1.9138,.1232;2.0631,-1.0237,-.2568;2.2635,-1.2189,-1.1804;-1.3098,2.6427,-.5535;1.2143,-1.4901,-.0718;-2.219,-.426,-.3603;-1.8438,.4657,-.1698;1.615,1.6589,.0814;2.0157,1.8936,.9274;1.7943,.696,-.0326; 2.0356576 2.0304033 1.0563472 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -6.23173500e-01 2.19264862e-01 6.39972808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.002448302 -0.000760477 -0.000605586 -0.001283478 -0.000952684 -0.000327722 -0.000179663 0.001622009 0.003225534 -0.001623019 -0.001769654 0.002855341 -0.000666186 0.000015074 0.001987402 0.001065735 0.001093820 -0.000806594 0.000347193 0.002275860 -0.000259046 0.002171932 -0.001283212 -0.002542114 -0.002446749 -0.001206836 -0.002240763 -0.000001277 -0.001123140 0.001349596 0.001666141 -0.001475349 -0.001224693 -0.001062375 0.001070502 -0.000815021 -0.001165902 -0.000658661 -0.001676808 -0.000798085 0.003416003 0.000500706 0.001527429 -0.000263254 0.000579769 0.003416003 0.001541977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395435298798 -382.395435932762 -0.000000633964 -382.395435933370 -0.000000000608 -382.395435941463 -0.000000008093 -382.395435941549 -0.000000000087 -382.395435941559 -0.000000000009 -382.395435942 6 3.810727416898e+02 -1.311276987831e+03 3.444953446398e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10982.600S Sat Apr 22 02:52:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.767240 0.454817 0.315285 0.318277 -0.750339 0.437269 -0.767557 0.314750 0.315867 0.452785 -0.761090 0.435938 -0.759993 0.315954 0.445278 -0.00000 -19.12277 -19.12268 -19.12266 -19.12263 -19.12261 -1.02315 -1.01392 -1.01386 -0.99847 -0.99841 -0.53370 -0.53085 -0.53033 -0.53010 -0.52923 -0.42928 -0.42455 -0.39530 -0.39126 -0.37272 -0.32549 -0.32441 -0.32347 -0.32172 -0.32010 0.01186 0.05105 0.05161 0.08500 0.08978 0.11159 0.12672 0.13243 0.13428 0.14668 0.15366 0.16603 0.17286 0.18864 0.19251 0.19611 0.21130 0.21841 0.23107 0.24561 0.25247 0.25979 0.27702 0.28963 0.29045 0.32242 0.33598 0.34523 0.36228 0.39248 0.48314 0.49896 0.50683 0.52035 0.53784 0.58415 0.58834 0.60041 0.63643 0.63704 0.89518 0.94322 0.94993 0.96967 0.97376 0.98660 1.01272 1.01966 1.02269 1.02674 1.07809 1.08206 1.09055 1.10004 1.11510 1.22589 1.23322 1.25867 1.28640 1.29374 1.30162 1.30512 1.31298 1.33523 1.36501 1.36710 1.38838 1.40400 1.42005 1.44165 1.55045 1.59770 1.60563 1.61945 1.62496 1.70527 1.74149 1.75425 1.78322 1.79168 2.01557 2.02564 2.02962 2.03264 2.05029 2.26837 2.29987 2.30124 2.34440 2.35078 2.55670 2.56284 2.57432 2.58877 2.60293 2.69487 2.69927 2.73582 2.76157 2.76644 3.07279 3.08866 3.09371 3.10492 3.10549 3.11715 3.12220 3.15850 3.16174 3.18262 3.29015 3.29162 3.31673 3.32056 3.34473 3.63744 3.68603 3.69704 3.72508 3.73354 3.88402 3.89424 3.89999 3.90904 3.91831 4.97916 4.98566 4.99151 4.99549 5.00394 5.37439 5.38819 5.39040 5.40489 5.40779 5.65113 5.65374 5.66000 5.66168 5.66603 49.85922 49.86272 49.90606 49.90764 49.92569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757271 0.443142 0.317787 0.320574 -0.747894 0.430297 -0.755161 0.317869 0.318607 0.437058 -0.756634 0.430933 -0.750480 0.317890 0.433284 -0.00000 -4.01841356e-01 3.86964137e-01 6.42682869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0214 0.9836 1.6335 2.1631 -30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756 0.9349 -4.0497 3.1148 -0.0384 -3.0971 -3.8756 -27.2224 22.9488 3.5717 -4.2001 2.4981 7.3716 10.6710 -6.4939 3.7318 23.4656 -510.2719 -593.2216 -42.5190 22.2370 -37.3233 -21.9888 -41.9939 -9.0692 -6.8130 -189.1286 -91.2265 -77.4240 13.0582 19.7075 -0.4866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954359 7.092E-9 5.575E-5 -1.8450545,-2.4570385,4.302093,1.9587145,-1.5603588,0.9028459 C01 [X(H10O5)] -0.6743796 0.2525909 0.4535074 -0.000062401 0.000072243 0.000013210 0.000033935 0.000017702 -0.000116329 0.000019238 0.000015739 0.000027222 -0.000037014 0.000015708 -0.000038581 -0.000050103 -0.000035132 0.000042234 0.000060452 -0.000005660 -0.000046797 0.000039752 0.000034596 -0.000045195 -0.000000997 -0.000021587 0.000003574 0.000023663 0.000032147 0.000045433 0.000016873 -0.000051576 0.000034068 -0.000043747 -0.000080826 0.000186803 0.000055136 0.000036619 -0.000101214 -0.000049121 -0.000017381 -0.000122977 0.000006431 0.000035869 0.000059997 -0.000012098 -0.000048461 0.000058552 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4227,-2.1733,1.6072;-2.2607,.047,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF14 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4226,-2.1733,1.6072;-2.2607,.0471,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; Optimization 5H2O-solo/ CONF14 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9862 0.9651 1.7584 1.7544 0.9651 0.9862 0.965 1.7552 1.7536 0.9651 0.986 1.7549 0.9861 0.965 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 105.1521 106.5013 109.1575 105.2992 108.5748 110.021 105.2274 110.6232 107.9222 110.5604 107.7714 105.2843 110.7613 108.9386 105.267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 1 5 7 1 5 1 5 7 2 6 10 12 15 2 6 10 12 15 11 13 7 11 13 11 13 7 11 13 13 1 5 7 4 13 1 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9086 178.4316 177.2864 178.3864 176.3224 180.3643 178.4548 180.4098 180.7915 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 14 -90.6215 27.5938 156.7431 -85.0416 -32.9375 82.2156 -148.9158 -33.7627 25.1245 143.1584 139.5076 -102.4586 122.1369 -122.9076 -120.1205 -5.1649 99.6994 -141.5362 -14.5648 104.1995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00013 0.00145 0.00172 0.00310 0.00381 0.00420 0.00707 0.00810 0.00838 0.00995 0.01305 0.01457 0.01462 0.01508 0.01720 0.01813 0.01851 0.01879 0.01959 0.01971 0.02018 0.02113 0.02217 0.06435 0.06698 0.06777 0.06866 0.07028 0.43721 0.43784 0.45031 0.45538 0.45787 0.52659 0.52663 0.52674 0.52724 0.52731 Angle between NR and scaled steps= 13.62 degrees. Angle between quadratic step and forces= 80.43 degrees. 1 2 3 0.04902669 0.00143974 0.00000065 0.00118041 0.00021719 0.00021719 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86360 1.82384 3.32293 3.31524 1.82368 1.86361 1.82368 3.31679 3.31385 1.82372 1.86329 3.31629 1.86337 1.82365 1.86348 1.83525 1.85880 1.90516 1.83782 1.89499 1.92023 1.83656 1.93074 1.88360 1.92964 1.88097 1.83756 1.93315 1.90134 1.83726 3.10450 3.10509 3.11422 3.09423 3.11343 3.07741 3.14795 3.11462 3.14874 3.15541 -1.58164 0.48160 2.73568 -1.48426 -0.57487 1.43493 -2.59907 -0.58927 0.43851 2.49858 2.43487 -1.78824 2.13169 -2.14514 -2.09650 -0.09014 1.74008 -2.47027 -0.25420 1.81863 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00006 0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00008 -0.00011 0.00001 -0.00000 -0.00002 -0.00002 0.00008 0.00003 -0.00006 0.00003 0.00005 0.00005 0.00004 -0.00006 -0.00011 -0.00005 0.00003 0.00005 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 -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 -0.00011 0.00019 0.00122 0.00345 -0.00002 0.00022 -0.00016 -0.00242 0.00055 0.00002 0.00012 0.00064 0.00026 0.00022 0.00012 -0.00139 -0.00707 -0.01363 0.00042 0.00545 0.00627 0.00080 0.00916 -0.01158 0.00326 -0.01793 -0.00087 -0.01544 -0.01031 -0.00134 0.00116 0.00098 -0.00364 0.00185 0.00018 0.00598 0.00654 -0.01136 -0.01151 -0.00113 0.08302 0.08976 0.09603 0.10277 -0.06258 -0.07370 -0.04076 -0.05188 0.00769 -0.00109 0.01657 0.00779 0.04560 0.02852 0.05819 0.04111 -0.07602 -0.10073 -0.07537 -0.10008 -0.00010 0.00019 0.00114 0.00346 -0.00002 0.00027 -0.00016 -0.00235 0.00059 0.00002 0.00004 0.00059 0.00033 0.00022 0.00007 -0.00137 -0.00775 -0.01362 0.00044 0.00534 0.00625 0.00096 0.00949 -0.01223 0.00322 -0.01813 -0.00083 -0.01546 -0.01081 -0.00143 0.00067 0.00069 -0.00437 0.00166 -0.00038 0.00579 0.00667 -0.01131 -0.01150 -0.00114 0.08315 0.08962 0.09618 0.10264 -0.06259 -0.07370 -0.04069 -0.05179 0.00758 -0.00108 0.01650 0.00784 0.04553 0.02856 0.05817 0.04119 -0.07595 -0.10082 -0.07515 -0.10001 1.86350 1.82403 3.32407 3.31870 1.82366 1.86388 1.82352 3.31445 3.31444 1.82374 1.86333 3.31687 1.86370 1.82387 1.86356 1.83388 1.85105 1.89154 1.83826 1.90032 1.92648 1.83753 1.94023 1.87137 1.93286 1.86284 1.83673 1.91768 1.89053 1.83582 3.10517 3.10578 3.10985 3.09589 3.11305 3.08320 3.15462 3.10331 3.13724 3.15427 -1.49849 0.57122 2.83186 -1.38161 -0.63746 1.36123 -2.63976 -0.64106 0.44609 2.49751 2.45136 -1.78040 2.17722 -2.11659 -2.03833 -0.04895 1.66413 -2.57109 -0.32935 1.71861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000039 0.176045 0.049270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129081e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3158062914 15 15 15 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) -0.0096378750 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986177 0.000000 0.965134 1.549707 0.000000 3.227620 2.279965 3.432932 0.000000 4.371890 3.644097 4.637370 3.157320 0.000000 4.198388 3.648473 4.489109 3.759142 0.986179 0.000000 2.743963 3.163244 3.186679 5.113854 4.409520 3.679221 0.000000 3.156480 3.550952 3.783245 5.491754 4.857107 4.146255 0.965071 0.000000 5.091981 4.324085 5.461478 3.645163 0.965049 1.551162 4.990694 5.298448 0.000000 1.758417 2.247149 2.266579 4.341268 4.211439 3.661040 0.986011 1.550303 4.866525 0.000000 2.738804 1.754352 3.168102 0.965050 2.740500 3.180646 4.324873 4.625433 3.206426 3.605976 0.000000 3.176234 2.259655 3.544376 1.550909 1.755171 2.270663 4.182046 4.552935 2.274149 3.631311 0.986053 0.000000 4.387617 4.208813 4.687097 5.097779 2.739358 1.753612 2.740704 3.208465 3.150482 3.178087 4.386560 3.667427 0.000000 4.816093 4.717894 4.940931 5.606647 3.211940 2.281708 3.148800 3.767148 3.716614 3.618009 4.997174 4.258896 0.965032 0.000000 3.658908 3.649731 4.007516 4.948884 3.188320 2.273774 1.754903 2.281248 3.700934 2.262044 4.180123 3.647980 0.986112 1.550763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3127,-2.2762,.3057;-1.0221,-1.6212,.1049;-.3666,-2.4224,1.2582;-3.0032,-.4966,.1978;-1.0992,2.0217,.1545;-.1195,1.9138,.1232;2.0631,-1.0237,-.2568;2.2635,-1.2189,-1.1804;-1.3098,2.6427,-.5535;1.2143,-1.4901,-.0718;-2.219,-.426,-.3603;-1.8438,.4657,-.1698;1.615,1.6589,.0814;2.0157,1.8936,.9274;1.7943,.696,-.0326; 2.0356576 2.0304033 1.0563472 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= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395435941563 -382.395435942 1 3.810727415551e+02 -1.311276996201e+03 3.444953531443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.26D-01 1.79D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.27D-03 1.54D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.88D-05 4.44D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.57D-08 2.07D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.84D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.24D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.233 0.043 54.950 0.036 -0.327 48.821 50.764 0.008 50.193 -0.150 -0.442 46.732 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1810S Sat Apr 22 03:01:05 2023 -19.12277 -19.12268 -19.12266 -19.12263 -19.12261 -1.02315 -1.01392 -1.01386 -0.99847 -0.99841 -0.53370 -0.53085 -0.53033 -0.53010 -0.52923 -0.42928 -0.42455 -0.39530 -0.39126 -0.37272 -0.32549 -0.32441 -0.32347 -0.32172 -0.32010 0.01186 0.05105 0.05162 0.08500 0.08978 0.11159 0.12672 0.13243 0.13428 0.14668 0.15366 0.16603 0.17286 0.18864 0.19251 0.19611 0.21130 0.21841 0.23107 0.24561 0.25247 0.25979 0.27702 0.28963 0.29045 0.32242 0.33598 0.34523 0.36228 0.39248 0.48314 0.49896 0.50683 0.52035 0.53784 0.58415 0.58834 0.60041 0.63643 0.63704 0.89518 0.94322 0.94993 0.96967 0.97376 0.98660 1.01272 1.01966 1.02269 1.02674 1.07809 1.08206 1.09055 1.10004 1.11510 1.22589 1.23322 1.25867 1.28640 1.29374 1.30162 1.30512 1.31298 1.33523 1.36501 1.36710 1.38838 1.40400 1.42005 1.44165 1.55045 1.59770 1.60563 1.61945 1.62496 1.70527 1.74149 1.75425 1.78322 1.79168 2.01557 2.02564 2.02962 2.03264 2.05029 2.26837 2.29987 2.30124 2.34440 2.35078 2.55670 2.56284 2.57432 2.58877 2.60293 2.69487 2.69927 2.73582 2.76157 2.76644 3.07279 3.08866 3.09371 3.10492 3.10549 3.11715 3.12220 3.15850 3.16174 3.18262 3.29015 3.29162 3.31673 3.32056 3.34473 3.63744 3.68603 3.69704 3.72508 3.73354 3.88402 3.89424 3.89999 3.90904 3.91831 4.97916 4.98566 4.99151 4.99549 5.00394 5.37439 5.38819 5.39040 5.40489 5.40779 5.65113 5.65374 5.66000 5.66168 5.66603 49.85922 49.86272 49.90606 49.90764 49.92569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757271 0.443142 0.317787 0.320574 -0.747894 0.430297 -0.755161 0.317869 0.318607 0.437058 -0.756634 0.430933 -0.750480 0.317890 0.433284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003658 0.001011 -0.000235 -0.005128 0.000694 0.00000 -4.01841312e-01 3.86964145e-01 6.42682917e-01 5.52334388e+01 4.29224034e-02 5.49500067e+01 3.58084553e-02 -3.26592930e-01 4.88207398e+01 -21.9140 -10.9391 -0.0009 -0.0006 0.0003 4.4877 18.7722 28.3505 62.4502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4905 21.5225 62.3808 65.0281 177.9207 203.9680 206.4467 214.9970 216.5680 249.9700 266.7731 268.0070 271.6949 275.0531 414.6182 445.2845 453.1227 477.1993 492.8055 667.0255 711.8670 804.0850 812.4447 880.0123 1604.9967 1615.1405 1617.7308 1633.2911 1636.1343 3303.9919 3349.7823 3351.7036 3410.5739 3411.8927 3826.9712 3827.9098 3829.1764 3829.9300 3831.2888 4.0875 4.3165 6.8855 7.8095 6.2595 1.1756 1.1564 4.7106 4.0189 1.1322 2.0135 1.8076 2.1033 1.5235 1.0797 1.0611 1.0595 1.0773 1.0681 1.0444 1.0549 1.0385 1.0396 1.0365 1.0804 1.0752 1.0750 1.0678 1.0680 1.0658 1.0657 1.0658 1.0652 1.0652 1.0662 1.0664 1.0670 1.0666 1.0671 0.0000 0.0012 0.0158 0.0195 0.1167 0.0288 0.0290 0.1283 0.1111 0.0417 0.0844 0.0765 0.0915 0.0679 0.1094 0.1240 0.1282 0.1445 0.1528 0.2738 0.3150 0.3956 0.4043 0.4729 1.6397 1.6526 1.6575 1.6783 1.6844 6.8546 7.0459 7.0544 7.3003 7.3061 9.2000 9.2069 9.2175 9.2178 9.2289 7.7523 6.2279 1.5720 3.3155 2.8734 75.9947 403.1533 38.4576 67.3093 245.2027 42.1512 160.3627 24.8341 235.3663 131.8108 21.4869 138.3404 58.4268 122.7325 32.0742 365.1185 361.5810 374.8189 16.4286 284.1523 124.9467 137.0077 3.5037 42.7690 0.4322 2891.3389 2887.5970 80.9676 111.2082 103.7899 268.7145 61.2588 129.0427 61.6058 -0.01 -0.07 -0.25 -0.02 -0.03 -0.10 -0.15 -0.47 -0.32 0.02 0.02 0.24 -0.00 0.03 0.02 -0.01 0.03 -0.05 0.07 -0.01 0.27 0.29 -0.10 0.33 -0.05 0.01 0.01 0.04 -0.02 0.11 -0.05 0.03 0.14 -0.03 0.03 0.11 -0.01 0.03 -0.18 0.11 0.21 -0.29 0.01 0.02 -0.02 -0.03 0.04 0.10 -0.00 0.03 -0.04 -0.07 0.21 0.13 -0.05 -0.06 -0.40 -0.01 -0.06 0.29 -0.02 -0.03 0.13 0.00 -0.02 0.07 0.03 -0.11 0.10 -0.13 0.12 0.48 -0.00 -0.00 0.09 0.06 0.02 -0.24 0.02 -0.00 -0.06 -0.02 0.01 -0.22 0.21 0.17 -0.38 -0.01 -0.00 -0.12 0.06 0.37 -0.03 -0.05 0.24 -0.06 0.07 0.40 -0.02 -0.20 -0.02 0.18 -0.02 -0.17 -0.00 -0.02 -0.20 0.00 0.29 -0.08 0.00 0.29 -0.09 0.01 0.01 -0.09 0.06 0.19 0.09 -0.05 -0.34 0.01 -0.01 -0.26 -0.03 -0.01 0.00 -0.13 0.03 -0.03 -0.11 0.03 0.14 -0.10 -0.01 0.11 0.01 0.01 0.18 0.09 0.02 0.13 0.04 0.01 0.14 0.01 -0.07 -0.21 0.32 0.02 -0.23 0.12 0.01 0.19 -0.19 -0.04 0.17 -0.17 -0.05 -0.11 0.21 -0.11 0.18 -0.17 -0.04 0.20 0.13 0.03 0.02 0.20 0.03 -0.30 -0.26 0.01 -0.20 -0.20 -0.06 -0.16 -0.23 -0.04 0.05 0.25 -0.09 0.02 0.25 -0.03 -0.06 -0.00 -0.13 0.25 0.05 0.09 0.13 -0.23 -0.03 0.15 -0.24 -0.01 -0.22 0.13 0.07 -0.19 0.12 0.08 0.14 -0.26 -0.07 -0.22 0.11 0.08 0.23 0.05 0.08 0.25 0.07 0.06 -0.20 -0.19 -0.03 -0.15 -0.14 -0.07 -0.18 -0.21 -0.01 0.04 0.01 0.01 0.00 -0.03 0.04 -0.08 -0.21 -0.03 -0.08 -0.00 -0.07 0.01 0.04 -0.00 0.01 0.01 0.17 -0.01 0.02 -0.01 -0.20 0.19 -0.08 0.15 -0.13 -0.19 0.00 0.02 0.06 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 -0.03 -0.05 0.04 0.69 0.28 -0.40 0.04 -0.05 0.13 -0.05 -0.06 -0.03 0.01 -0.02 -0.15 0.40 0.74 0.12 0.13 -0.04 0.18 0.02 -0.01 -0.01 0.02 -0.01 0.06 0.00 0.02 0.02 0.22 0.05 0.06 0.06 -0.07 -0.07 -0.02 -0.02 -0.18 0.00 0.01 0.01 0.04 -0.00 0.01 -0.04 -0.00 0.01 0.22 0.12 -0.15 -0.01 -0.00 0.04 0.06 0.20 -0.10 0.01 0.16 -0.14 0.16 0.39 -0.06 0.14 -0.38 0.08 -0.17 0.13 0.02 -0.18 0.15 0.03 -0.18 -0.12 0.05 -0.05 -0.24 0.10 -0.18 -0.01 -0.10 -0.26 -0.04 -0.02 0.08 -0.20 0.02 -0.07 -0.15 0.04 0.22 0.01 0.01 0.28 -0.05 -0.00 0.07 -0.02 0.01 0.19 -0.07 0.01 0.13 -0.16 -0.02 0.32 0.11 0.05 -0.09 -0.07 0.06 0.11 0.16 0.03 0.09 0.03 -0.10 -0.13 0.16 0.06 0.09 0.03 0.14 0.12 0.35 0.20 -0.08 0.04 0.00 -0.18 -0.05 -0.07 -0.16 -0.07 -0.09 0.02 -0.18 -0.05 -0.34 -0.39 0.18 -0.09 -0.21 -0.10 0.03 -0.00 0.00 0.09 0.03 -0.09 -0.10 0.01 -0.00 0.33 -0.09 0.45 -0.00 -0.03 -0.04 0.00 0.06 -0.06 -0.01 -0.05 0.01 -0.24 0.17 -0.09 -0.03 0.52 0.45 -0.00 -0.04 0.07 -0.01 0.02 -0.02 0.02 0.04 -0.16 -0.02 0.02 0.02 0.09 0.12 -0.07 -0.02 0.01 0.09 0.15 -0.02 -0.00 0.09 -0.05 0.14 0.32 -0.08 -0.00 -0.23 0.29 -0.25 -0.04 -0.08 -0.04 -0.03 0.00 0.04 -0.10 -0.07 -0.01 0.30 -0.55 0.18 -0.02 0.12 0.13 -0.10 -0.10 -0.07 -0.03 0.12 0.01 -0.01 0.12 -0.03 -0.01 0.06 0.04 0.27 0.05 -0.09 -0.02 0.08 -0.06 -0.07 -0.01 -0.01 -0.09 0.01 0.14 0.18 0.04 0.01 -0.32 0.21 -0.43 -0.10 -0.04 -0.05 -0.10 0.01 -0.08 0.04 0.09 0.01 0.02 0.29 -0.03 -0.12 0.45 0.39 0.02 0.08 -0.08 0.05 0.00 0.07 -0.06 0.07 -0.04 0.09 -0.10 -0.01 0.16 -0.03 -0.06 0.07 -0.12 0.05 0.08 -0.06 0.01 0.13 -0.03 -0.07 0.08 0.10 0.03 0.13 0.03 0.17 -0.12 -0.06 0.02 -0.13 -0.07 -0.02 -0.02 -0.01 0.04 -0.38 0.48 -0.14 -0.18 -0.46 -0.32 -0.01 -0.02 0.08 -0.02 0.16 -0.03 0.03 0.12 0.09 0.11 -0.04 -0.04 -0.15 -0.03 0.08 0.03 -0.08 0.10 -0.04 -0.02 0.04 0.03 0.03 -0.06 -0.31 -0.16 -0.00 0.33 -0.13 0.40 -0.08 -0.02 -0.00 -0.08 -0.01 0.06 0.01 0.12 -0.04 0.38 -0.48 0.17 -0.04 -0.05 -0.04 0.07 0.04 0.02 0.01 0.04 -0.03 0.04 0.03 -0.04 0.05 -0.06 0.02 0.25 -0.17 -0.05 0.05 -0.04 -0.17 -0.03 0.03 0.01 -0.12 0.06 0.45 0.40 -0.34 -0.03 0.18 0.23 0.26 -0.01 0.01 0.02 -0.00 0.05 -0.02 -0.01 -0.01 0.00 0.26 0.21 0.01 -0.07 -0.08 -0.04 -0.06 -0.04 -0.30 -0.00 -0.02 -0.04 0.20 -0.06 -0.23 0.01 -0.01 -0.01 -0.07 0.09 0.00 -0.00 -0.02 0.12 -0.00 -0.00 -0.02 -0.07 -0.08 -0.04 0.07 0.11 0.00 0.01 0.51 0.09 -0.02 0.00 0.01 -0.01 0.07 0.17 0.03 0.00 0.02 -0.30 -0.07 -0.04 0.08 -0.02 -0.04 0.01 0.11 0.23 -0.01 -0.03 0.00 0.30 -0.09 -0.30 -0.01 0.02 -0.00 0.16 -0.38 0.03 -0.13 0.03 -0.33 -0.02 -0.00 -0.00 0.03 0.10 0.18 0.19 -0.10 -0.01 0.05 -0.26 0.01 -0.03 -0.01 -0.01 -0.05 -0.33 0.43 0.00 -0.01 0.01 -0.03 0.09 -0.02 0.62 0.16 -0.06 -0.01 0.00 -0.02 0.01 0.01 -0.01 -0.22 0.11 0.01 0.01 0.03 -0.02 -0.03 -0.17 0.05 -0.02 0.03 -0.15 0.02 -0.00 0.00 -0.00 -0.09 -0.21 -0.24 0.11 0.01 -0.03 0.37 0.02 -0.03 0.01 0.01 -0.05 -0.24 0.18 -0.02 0.01 -0.02 0.09 -0.11 0.03 0.32 0.06 -0.05 -0.01 -0.00 -0.02 0.00 -0.02 0.02 0.15 -0.03 -0.25 0.02 -0.02 -0.02 -0.30 0.42 0.01 0.24 -0.02 0.33 0.03 0.01 0.03 0.04 -0.06 -0.25 -0.40 0.01 0.00 -0.06 0.11 -0.05 -0.01 -0.01 -0.00 0.01 0.06 0.12 -0.02 -0.03 0.01 0.38 0.44 0.00 0.06 0.01 -0.01 0.02 -0.25 -0.40 -0.00 -0.01 0.02 0.05 -0.02 -0.02 0.00 0.02 -0.01 0.11 -0.25 0.02 -0.27 -0.02 -0.11 0.02 0.01 0.01 -0.33 -0.41 -0.09 -0.04 -0.05 0.00 0.04 -0.07 0.03 -0.01 0.01 -0.01 -0.02 -0.09 -0.05 0.01 -0.03 0.01 0.02 0.09 -0.01 0.02 0.05 0.03 -0.34 0.50 -0.23 0.01 0.02 -0.01 0.11 -0.07 0.21 -0.02 -0.00 0.01 0.02 -0.03 0.00 0.36 0.09 -0.22 0.00 0.02 -0.00 -0.25 -0.26 -0.01 0.08 -0.02 -0.00 0.02 -0.08 0.00 -0.01 -0.02 -0.03 0.04 0.37 0.39 0.01 0.01 -0.01 -0.02 -0.12 0.01 0.08 0.08 0.03 0.05 -0.02 0.08 -0.01 0.02 -0.02 0.25 -0.18 0.41 0.02 -0.01 -0.02 -0.11 0.06 0.02 -0.38 -0.12 0.29 0.01 -0.02 0.00 0.15 0.14 -0.01 -0.08 0.00 0.00 -0.02 -0.05 -0.02 0.01 -0.02 -0.00 0.07 0.43 0.29 0.02 -0.01 -0.00 -0.00 -0.05 0.00 -0.08 -0.09 -0.03 -0.29 0.49 -0.15 0.01 -0.00 0.02 -0.30 0.20 -0.36 0.01 -0.01 -0.01 -0.07 0.02 0.01 -0.15 -0.06 0.12 -0.01 -0.02 -0.00 0.33 0.37 0.06 -0.05 0.01 0.00 -0.04 0.05 -0.03 -0.00 -0.01 -0.02 0.04 0.35 0.31 -0.02 -0.00 0.01 0.02 0.08 -0.00 -0.01 0.04 0.03 0.01 -0.05 -0.03 -0.02 -0.01 -0.01 0.24 -0.18 0.28 -0.02 -0.02 -0.00 -0.10 0.04 0.02 0.52 0.11 -0.23 -0.00 -0.02 0.00 0.33 0.36 0.05 -0.08 0.01 0.00 -0.02 0.10 -0.00 -0.01 0.01 0.00 -0.05 -0.32 -0.22 0.02 -0.01 -0.00 -0.00 -0.06 0.00 0.08 0.06 0.02 -0.22 0.38 -0.11 -0.02 -0.01 -0.01 0.27 -0.19 0.30 0.01 0.01 0.00 0.06 -0.03 -0.01 -0.36 -0.08 0.16 0.01 -0.01 -0.01 -0.06 -0.01 0.21 -0.13 0.12 0.01 0.05 0.23 0.09 0.02 0.02 -0.02 -0.02 -0.26 0.32 -0.01 -0.01 -0.02 0.21 0.13 0.01 -0.33 -0.02 0.07 0.01 0.10 0.30 0.01 -0.02 -0.02 -0.24 0.06 0.20 -0.02 0.02 -0.03 0.11 -0.33 0.04 0.20 -0.01 0.38 -0.01 0.00 0.01 0.03 0.01 -0.12 0.10 -0.06 -0.00 -0.07 -0.36 -0.14 -0.01 -0.01 0.01 0.00 0.14 -0.18 -0.02 -0.02 -0.03 0.29 0.18 0.02 0.18 0.01 -0.04 0.00 0.15 0.41 -0.02 0.03 0.03 0.37 -0.09 -0.31 -0.02 0.02 -0.02 0.09 -0.26 0.03 0.16 -0.00 0.29 0.02 -0.02 -0.03 -0.13 -0.01 0.46 -0.28 0.25 0.02 0.03 0.12 0.06 -0.02 -0.02 0.02 0.02 0.24 -0.27 -0.01 -0.02 -0.02 0.24 0.17 0.01 0.29 0.02 -0.06 0.01 0.12 0.34 0.01 -0.01 -0.01 -0.14 0.03 0.12 0.01 -0.01 0.02 -0.07 0.21 -0.02 -0.13 -0.00 -0.25 0.01 -0.01 -0.01 -0.06 -0.01 0.22 -0.15 0.11 0.01 0.02 0.07 0.03 -0.02 -0.02 0.02 0.01 0.27 -0.30 0.01 0.02 0.02 -0.25 -0.18 -0.01 0.32 0.02 -0.07 0.01 -0.14 -0.36 0.00 -0.01 -0.01 -0.09 0.02 0.07 -0.02 0.02 -0.02 0.13 -0.36 0.04 0.25 0.00 0.41 0.03 -0.02 -0.03 -0.14 0.00 0.50 -0.32 0.25 0.02 -0.05 -0.36 -0.12 0.01 0.01 -0.01 -0.01 -0.20 0.20 0.01 0.01 0.01 -0.12 -0.08 -0.01 -0.22 -0.02 0.05 0.01 -0.07 -0.18 -0.02 0.03 0.02 0.36 -0.08 -0.29 0.00 -0.00 0.00 -0.02 0.04 -0.00 -0.03 0.00 -0.04 0.02 -0.02 0.00 -0.33 0.30 -0.10 0.00 -0.01 0.04 -0.04 -0.01 0.02 -0.03 0.00 0.00 0.44 -0.05 -0.01 0.02 0.01 -0.00 0.02 -0.01 -0.04 -0.02 0.03 -0.03 -0.37 -0.21 0.09 -0.01 -0.03 -0.01 0.17 0.40 0.08 -0.00 0.03 0.00 0.02 0.02 0.03 0.08 -0.43 -0.06 0.03 -0.03 0.01 -0.46 0.42 -0.14 0.01 -0.02 0.05 -0.03 -0.00 0.02 0.03 -0.00 -0.00 -0.50 0.06 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.02 -0.02 0.02 -0.14 -0.07 0.03 -0.00 -0.01 -0.00 0.07 0.18 0.04 0.01 -0.03 -0.00 -0.02 -0.02 -0.04 -0.09 0.50 0.07 -0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.02 -0.02 0.00 0.00 0.38 -0.04 -0.01 -0.03 -0.02 0.00 -0.02 0.01 0.05 -0.02 0.03 -0.03 0.51 0.28 -0.12 -0.01 -0.03 -0.01 0.23 0.53 0.11 0.01 -0.02 -0.00 -0.00 -0.01 -0.02 -0.06 0.36 0.05 -0.02 0.02 -0.01 0.39 -0.36 0.12 -0.01 0.02 -0.04 -0.04 -0.02 0.02 0.03 -0.00 -0.00 -0.45 0.06 0.01 0.02 0.01 -0.00 0.01 -0.00 -0.03 0.02 -0.01 0.02 -0.25 -0.14 0.06 -0.01 -0.04 -0.01 0.25 0.57 0.11 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.10 -0.01 -0.01 0.01 -0.00 0.20 -0.18 0.06 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 0.43 -0.05 -0.00 0.03 0.02 -0.01 0.02 0.00 -0.03 -0.02 0.02 -0.02 -0.50 -0.27 0.12 0.00 0.01 0.00 -0.04 -0.09 -0.02 0.01 -0.04 -0.00 -0.01 -0.03 -0.04 -0.11 0.60 0.09 -0.00 0.01 -0.04 0.03 -0.02 -0.01 -0.03 -0.12 0.68 0.43 0.05 -0.30 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.11 0.09 0.45 -0.02 0.05 -0.06 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.04 0.02 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.52 -0.06 0.36 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.04 -0.15 0.13 0.64 0.06 -0.15 0.17 -0.04 -0.03 -0.01 0.03 0.01 -0.02 -0.00 -0.04 -0.02 -0.01 -0.01 -0.02 0.12 0.08 0.26 -0.01 0.01 -0.01 -0.00 0.01 -0.04 0.04 -0.03 -0.01 -0.03 -0.12 0.70 -0.40 -0.05 0.28 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.03 0.09 -0.08 -0.40 0.03 -0.07 0.08 0.04 0.02 0.00 0.03 0.00 -0.02 -0.00 -0.03 -0.01 0.01 0.00 0.01 -0.10 -0.06 -0.21 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.07 0.14 0.02 -0.10 -0.01 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.00 0.02 0.08 -0.07 -0.33 0.13 -0.36 0.41 0.02 0.01 0.00 -0.01 -0.00 0.01 0.01 0.02 0.01 -0.02 -0.02 -0.04 0.30 0.19 0.63 -0.02 0.05 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.01 -0.09 0.15 0.02 -0.11 -0.02 0.03 -0.03 0.06 0.01 -0.02 0.00 -0.00 -0.01 -0.04 0.03 0.15 0.19 -0.50 0.57 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.02 0.01 0.01 0.01 0.03 -0.23 -0.15 -0.49 0.01 -0.03 0.01 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 90.05282 886.56423 888.85848 1708.47351 0.03512 0.99937 -0.00471 0.99937 -0.03515 -0.00578 0.00594 0.0045 0.99997 asymmetric 1 0.09770 0.09744 0.05070 2.03566 2.03040 1.05635 315451.1 30.97 89.75 93.56 255.99 293.46 297.03 309.33 311.59 359.65 383.83 385.60 390.91 395.74 596.54 640.67 651.94 686.58 709.04 959.70 1024.22 1156.90 1168.93 1266.14 2309.23 2323.83 2327.55 2349.94 2354.03 4753.71 4819.59 4822.35 4907.06 4908.95 5506.16 5507.51 5509.33 5510.41 5512.37 0.120149 0.132341 0.133285 0.082442 -382.275287 -382.263095 -382.262151 -382.312994 83.045 40.209 107.008 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.689 81.267 34.248 38.913 1 0.593 1.985 6.489 2 0.597 1.972 4.380 3 0.597 1.971 4.298 4 0.628 1.869 2.350 5 0.640 1.834 2.097 6 0.641 1.831 2.075 7 0.645 1.818 2.001 8 0.645 1.816 1.988 9 0.663 1.763 1.731 10 0.672 1.734 1.617 11 0.673 1.732 1.609 12 0.675 1.725 1.585 13 0.677 1.719 1.564 14 0.778 1.438 0.910 15 0.805 1.371 0.810 16 0.812 1.354 0.786 17 0.834 1.301 0.718 18 0.849 1.266 0.676 0.120066e-37 -37.920580 -87.315362 0.220835e+18 17.344068 39.936192 0.860596e-51 -51.065201 -117.581970 1 0.962395e+01 0.983353 2.264254 2 0.330942e+01 0.519752 1.196773 3 0.317365e+01 0.501560 1.154883 4 0.112968e+01 0.052956 0.121936 5 0.976085e+00 -0.010513 -0.024206 6 0.963429e+00 -0.016180 -0.037257 7 0.921939e+00 -0.035298 -0.081276 8 0.914660e+00 -0.038740 -0.089203 9 0.780791e+00 -0.107465 -0.247448 10 0.725626e+00 -0.139287 -0.320720 11 0.721836e+00 -0.141562 -0.325958 12 0.710701e+00 -0.148313 -0.341503 13 0.700809e+00 -0.154400 -0.355520 14 0.425231e+00 -0.371375 -0.855122 15 0.386588e+00 -0.412752 -0.950396 16 0.377495e+00 -0.423088 -0.974197 17 0.351315e+00 -0.454303 -1.046071 18 0.335628e+00 -0.474142 -1.091752 0.158288e+05 4.199447 9.669584 1 0.101369e+02 1.005906 2.316185 2 0.384698e+01 0.585120 1.347288 3 0.371280e+01 0.569701 1.311786 4 0.173539e+01 0.239396 0.551230 5 0.159670e+01 0.203222 0.467936 6 0.158545e+01 0.200152 0.460866 7 0.154880e+01 0.189994 0.437478 8 0.154240e+01 0.188198 0.433341 9 0.142716e+01 0.154474 0.355690 10 0.138121e+01 0.140260 0.322961 11 0.137809e+01 0.139278 0.320700 12 0.136896e+01 0.136392 0.314053 13 0.136089e+01 0.133823 0.308140 14 0.115637e+01 0.063097 0.145286 15 0.113202e+01 0.053854 0.124004 16 0.112650e+01 0.051731 0.119116 17 0.111108e+01 0.045747 0.105335 18 0.110220e+01 0.042261 0.097309 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.415357e+06 5.618421 12.936893 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0214 0.9836 1.6335 2.1631 -30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756 0.9349 -4.0497 3.1148 -0.0384 -3.0971 -3.8756 -27.2224 22.9488 3.5717 -4.2001 2.4981 7.3716 10.6710 -6.4939 3.7318 23.4656 -510.2719 -593.2216 -42.5190 22.2370 -37.3233 -21.9888 -41.9939 -9.0692 -6.8130 -189.1286 -91.2265 -77.4240 13.0582 19.7075 -0.4866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3954359 7.371E-10 5.575E-5 0.120149 0.1323405 -382.2630954 -382.2621512 -382.3129941 -1.8450546,-2.4570387,4.3020934,1.9587146,-1.5603588,0.9028459 C01 [X(H10O5)] -0.6743796 0.252591 0.4535074 -1.0184745 -0.1910452 -0.1403353 -0.1763948 -0.9994153 0.1685406 -0.1196132 0.1822594 -0.9227712 0.9104879 0.2412734 0.1865089 0.2528741 0.5276723 0.0466341 0.2086246 0.0643343 0.4177821 0.3550599 0.0183545 0.0890928 -0.008093 0.400338 -0.0362196 0.0370765 -0.0523134 0.3326959 0.3125684 0.0098184 0.0811122 0.0453653 0.4142246 -0.0018365 0.0374191 0.0263675 0.3578328 -1.077941 -0.0278722 0.0006532 -0.0246957 -1.1392601 0.1648574 0.030059 0.1808981 -0.7151217 0.7577269 0.3203597 -0.1565174 0.3144929 0.7156453 -0.1269107 -0.1333033 -0.0984919 0.3760958 -1.081839 -0.0319289 -0.0686733 -0.0425194 -0.817886 0.2455262 -0.0566021 0.2223767 -1.0351312 0.4010047 0.0423815 0.0365961 0.0719648 0.3083517 -0.0489199 0.0155952 0.0013584 0.3741346 0.4134292 -0.0290705 0.0035783 -0.0229864 0.3997785 0.0249039 -0.0459917 -0.0157961 0.2729085 0.4382443 0.1428654 -0.1219573 0.1269296 0.5860981 -0.3069849 -0.1039104 -0.3442654 0.8262062 -0.9880848 -0.0386396 -0.2682634 -0.0565938 -1.055575 0.111535 -0.2494741 0.0839687 -0.8891503 0.4830827 -0.1960544 0.1958322 -0.2132226 0.7577579 -0.2677756 0.2236612 -0.2755959 0.6036008 -1.1990857 0.0357061 0.0393515 0.0136616 -0.8864571 0.1961714 0.0316279 0.2097866 -0.853416 0.369081 -0.0523863 -0.0410931 0.001429 0.3261218 -0.0513908 -0.0218879 -0.078158 0.3923594 0.9247402 -0.2437622 0.1641144 -0.2822115 0.4626052 -0.1181307 0.1467191 -0.106729 0.4619742 54.6171104|1.0880439|52.687202|1.0978831|-2.9406609|51.6998729 -0.000062401 0.000072245 0.000013214 0.000033933 0.000017701 -0.000116328 0.000019238 0.000015737 0.000027219 -0.000037014 0.000015708 -0.000038581 -0.000050099 -0.000035130 0.000042236 0.000060450 -0.000005659 -0.000046795 0.000039751 0.000034588 -0.000045195 -0.000000999 -0.000021585 0.000003578 0.000023662 0.000032144 0.000045429 0.000016877 -0.000051570 0.000034063 -0.000043748 -0.000080825 0.000186802 0.000055137 0.000036619 -0.000101213 -0.000049118 -0.000017382 -0.000122974 0.000006432 0.000035868 0.000059997 -0.000012103 -0.000048457 0.000058549 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4227,-2.1733,1.6072;-2.2607,.047,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4226,-2.1733,1.6072;-2.2607,.0471,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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 5H2O-solo/ CONF14 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3158062914 15 15 15 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) -0.0096378750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986177 0.000000 0.965134 1.549707 0.000000 3.227620 2.279965 3.432932 0.000000 4.371890 3.644097 4.637370 3.157320 0.000000 4.198388 3.648473 4.489109 3.759142 0.986179 0.000000 2.743963 3.163244 3.186679 5.113854 4.409520 3.679221 0.000000 3.156480 3.550952 3.783245 5.491754 4.857107 4.146255 0.965071 0.000000 5.091981 4.324085 5.461478 3.645163 0.965049 1.551162 4.990694 5.298448 0.000000 1.758417 2.247149 2.266579 4.341268 4.211439 3.661040 0.986011 1.550303 4.866525 0.000000 2.738804 1.754352 3.168102 0.965050 2.740500 3.180646 4.324873 4.625433 3.206426 3.605976 0.000000 3.176234 2.259655 3.544376 1.550909 1.755171 2.270663 4.182046 4.552935 2.274149 3.631311 0.986053 0.000000 4.387617 4.208813 4.687097 5.097779 2.739358 1.753612 2.740704 3.208465 3.150482 3.178087 4.386560 3.667427 0.000000 4.816093 4.717894 4.940931 5.606647 3.211940 2.281708 3.148800 3.767148 3.716614 3.618009 4.997174 4.258896 0.965032 0.000000 3.658908 3.649731 4.007516 4.948884 3.188320 2.273774 1.754903 2.281248 3.700934 2.262044 4.180123 3.647980 0.986112 1.550763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3127,-2.2762,.3057;-1.0221,-1.6212,.1049;-.3666,-2.4224,1.2582;-3.0032,-.4966,.1978;-1.0992,2.0217,.1545;-.1195,1.9138,.1232;2.0631,-1.0237,-.2568;2.2635,-1.2189,-1.1804;-1.3098,2.6427,-.5535;1.2143,-1.4901,-.0718;-2.219,-.426,-.3603;-1.8438,.4657,-.1698;1.615,1.6589,.0814;2.0157,1.8936,.9274;1.7943,.696,-.0326; 2.0356576 2.0304033 1.0563472 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= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395435941565 -382.395435942 1 3.810727417480e+02 -1.311276996212e+03 3.444953529630e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT55.300S Sat Apr 22 03:01:20 2023 -19.12277 -19.12268 -19.12266 -19.12263 -19.12261 -1.02315 -1.01392 -1.01386 -0.99847 -0.99841 -0.53370 -0.53085 -0.53033 -0.53010 -0.52923 -0.42928 -0.42455 -0.39530 -0.39126 -0.37272 -0.32549 -0.32441 -0.32347 -0.32172 -0.32010 0.01186 0.05105 0.05162 0.08500 0.08978 0.11159 0.12672 0.13243 0.13428 0.14668 0.15366 0.16603 0.17286 0.18864 0.19251 0.19611 0.21130 0.21841 0.23107 0.24561 0.25247 0.25979 0.27702 0.28963 0.29045 0.32242 0.33598 0.34523 0.36228 0.39248 0.48314 0.49896 0.50683 0.52035 0.53784 0.58415 0.58834 0.60041 0.63643 0.63704 0.89518 0.94322 0.94993 0.96967 0.97376 0.98660 1.01272 1.01966 1.02269 1.02674 1.07809 1.08206 1.09055 1.10004 1.11510 1.22589 1.23322 1.25867 1.28640 1.29374 1.30162 1.30512 1.31298 1.33523 1.36501 1.36710 1.38838 1.40400 1.42005 1.44165 1.55045 1.59770 1.60563 1.61945 1.62496 1.70527 1.74149 1.75425 1.78322 1.79168 2.01557 2.02564 2.02962 2.03264 2.05029 2.26837 2.29987 2.30124 2.34440 2.35078 2.55670 2.56284 2.57432 2.58877 2.60293 2.69487 2.69927 2.73582 2.76157 2.76644 3.07279 3.08866 3.09371 3.10492 3.10549 3.11715 3.12220 3.15850 3.16174 3.18262 3.29015 3.29162 3.31673 3.32056 3.34473 3.63744 3.68603 3.69704 3.72508 3.73354 3.88402 3.89424 3.89999 3.90904 3.91831 4.97916 4.98566 4.99151 4.99549 5.00394 5.37439 5.38819 5.39040 5.40489 5.40779 5.65113 5.65374 5.66000 5.66168 5.66603 49.85922 49.86272 49.90606 49.90764 49.92569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757271 0.443142 0.317787 0.320574 -0.747894 0.430297 -0.755161 0.317869 0.318607 0.437058 -0.756634 0.430933 -0.750480 0.317890 0.433284 -0.00000 -1.0214 0.9836 1.6335 2.1631 -30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756 0.9349 -4.0497 3.1148 -0.0384 -3.0971 -3.8756 -27.2224 22.9488 3.5717 -4.2001 2.4981 7.3716 10.6710 -6.4939 3.7318 23.4656 -510.2719 -593.2216 -42.5190 22.2370 -37.3233 -21.9888 -41.9939 -9.0692 -6.8130 -189.1286 -91.2265 -77.4240 13.0582 19.7075 -0.4866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954359 RMSD=3.774e-10 Dipole=-0.6743796,0.2525909,0.4535074 Quadrupole=-1.8450545,-2.4570386,4.3020932,1.9587144,-1.5603589,0.902846 PG=C01 [X(H10O5)] 0 1.5255429558 -0.8630718137 1.5121034041 0 0.6396483581 -1.2471415221 1.3115393558 0 1.4064454445 -0.3691066167 2.3326509028 0 -1.4226501831 -2.1732751921 1.6072456758 0 -2.2607283513 0.047049534 -0.4751689809 0 -1.5939218101 0.6761608118 -0.8386757143 0 2.0630651132 0.9115874012 -0.5105160596 0 2.5287695827 0.4146207136 -1.1942600153 0 -2.7195536391 -0.3106818749 -1.2451218174 0 1.8891706157 0.260840482 0.2095578211 0 -0.8987199804 -1.9401780106 0.8310469969 0 -1.41476394 -1.2373237534 0.370617152 0 -0.3665469836 1.7752761124 -1.439218007 0 -0.493315922 2.6606399598 -1.0767982403 0 0.5148918597 1.4827480374 -1.1076910628 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4226,-2.1733,1.6072;-2.2607,.0471,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF14 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3158062914 15 15 15 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) -0.0096378750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986177 0.000000 0.965134 1.549707 0.000000 3.227620 2.279965 3.432932 0.000000 4.371890 3.644097 4.637370 3.157320 0.000000 4.198388 3.648473 4.489109 3.759142 0.986179 0.000000 2.743963 3.163244 3.186679 5.113854 4.409520 3.679221 0.000000 3.156480 3.550952 3.783245 5.491754 4.857107 4.146255 0.965071 0.000000 5.091981 4.324085 5.461478 3.645163 0.965049 1.551162 4.990694 5.298448 0.000000 1.758417 2.247149 2.266579 4.341268 4.211439 3.661040 0.986011 1.550303 4.866525 0.000000 2.738804 1.754352 3.168102 0.965050 2.740500 3.180646 4.324873 4.625433 3.206426 3.605976 0.000000 3.176234 2.259655 3.544376 1.550909 1.755171 2.270663 4.182046 4.552935 2.274149 3.631311 0.986053 0.000000 4.387617 4.208813 4.687097 5.097779 2.739358 1.753612 2.740704 3.208465 3.150482 3.178087 4.386560 3.667427 0.000000 4.816093 4.717894 4.940931 5.606647 3.211940 2.281708 3.148800 3.767148 3.716614 3.618009 4.997174 4.258896 0.965032 0.000000 3.658908 3.649731 4.007516 4.948884 3.188320 2.273774 1.754903 2.281248 3.700934 2.262044 4.180123 3.647980 0.986112 1.550763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3127,-2.2762,.3057;-1.0221,-1.6212,.1049;-.3666,-2.4224,1.2582;-3.0032,-.4966,.1978;-1.0992,2.0217,.1545;-.1195,1.9138,.1232;2.0631,-1.0237,-.2568;2.2635,-1.2189,-1.1804;-1.3098,2.6427,-.5535;1.2143,-1.4901,-.0718;-2.219,-.426,-.3603;-1.8438,.4657,-.1698;1.615,1.6589,.0814;2.0157,1.8936,.9274;1.7943,.696,-.0326; 2.0356576 2.0304033 1.0563472 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= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395435941565 -382.395435942 1 3.810727417480e+02 -1.311276996212e+03 3.444953529630e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 8.0340 154.33 0.0167 0.000 25 26 0.67414 -382.100193211 2 Singlet-A 8.0727 153.58 0.0221 0.000 21 28 -0.10968 24 26 0.67362 3 Singlet-A 8.1352 152.40 0.0951 0.000 21 26 0.11323 23 26 0.66425 4 Singlet-A 8.1533 152.07 0.1539 0.000 22 26 0.67382 25 27 0.10731 5 Singlet-A 8.1856 151.47 0.1469 0.000 21 26 0.66391 23 26 -0.11934 23 28 0.10074 24 28 -0.11789 6 Singlet-A 9.1490 135.52 0.0209 0.000 21 27 -0.13612 22 26 -0.10406 22 27 0.17017 24 27 0.15276 24 28 -0.11312 25 26 -0.11025 25 27 0.57588 7 Singlet-A 9.1985 134.79 0.0141 0.000 20 26 -0.21137 21 28 0.31082 22 27 -0.17107 23 27 0.19608 24 26 0.10800 24 28 0.41413 25 27 0.15045 25 28 0.12159 8 Singlet-A 9.2158 134.53 0.0090 0.000 21 28 0.16414 22 26 0.10556 22 27 0.17923 23 26 -0.13273 23 27 -0.11236 23 28 -0.14111 23 29 -0.11715 24 27 -0.24305 24 28 -0.17745 25 28 0.48125 9 Singlet-A 9.2180 134.50 0.0080 0.000 22 28 -0.17462 22 29 -0.12650 23 26 0.10897 23 27 0.37488 23 28 0.21989 24 27 0.28364 24 28 -0.16805 25 26 -0.12934 25 27 -0.10822 25 28 0.27309 10 Singlet-A 9.2277 134.36 0.0191 0.000 20 26 -0.18452 21 26 -0.16091 21 27 0.14668 22 27 -0.32067 22 28 0.17871 23 28 0.35573 24 27 -0.18909 24 28 -0.18920 25 27 0.14068 25 29 -0.13172 11 Singlet-A 9.3315 132.87 0.0306 0.000 20 26 -0.12114 21 27 0.13924 22 28 0.26071 23 27 -0.32611 24 27 0.47131 25 28 0.17407 12 Singlet-A 9.3574 132.50 0.0310 0.000 20 26 -0.20604 21 27 0.17448 21 28 0.10327 22 27 0.10911 22 28 0.29894 23 27 0.27165 23 28 -0.29228 24 28 -0.27517 25 28 -0.24150 13 Singlet-A 9.3795 132.19 0.0229 0.000 20 26 0.11304 21 27 -0.20796 21 28 0.37959 22 27 -0.30413 22 28 -0.16705 23 27 -0.13032 23 28 -0.13652 24 27 0.16226 24 28 -0.29450 14 Singlet-A 9.3940 131.98 0.0052 0.000 21 28 0.37968 22 27 0.36431 23 27 -0.15885 23 28 0.33761 25 27 -0.11993 25 28 -0.16548 15 Singlet-A 9.4032 131.85 0.0044 0.000 21 27 0.50825 22 28 -0.37398 23 27 -0.10078 23 28 -0.14863 25 27 0.17768 25 28 -0.11605 16 Singlet-A 9.5545 129.76 0.0031 0.000 20 26 0.56960 21 27 0.22628 22 28 0.26172 23 27 0.11941 17 Singlet-A 9.9424 124.70 0.0585 0.000 19 26 0.62159 20 27 -0.14491 20 28 0.14763 22 29 -0.11225 25 29 0.12061 18 Singlet-A 10.0170 123.77 0.0013 0.000 19 26 -0.19280 22 27 -0.11399 22 28 0.10135 22 29 -0.24143 23 29 -0.14662 24 29 -0.27504 25 29 0.46709 19 Singlet-A 10.0374 123.52 0.0914 0.000 18 26 0.48374 20 27 -0.16103 20 28 -0.12603 21 29 -0.21038 23 29 -0.26025 25 28 -0.10202 25 29 -0.14862 25 30 -0.15458 20 Singlet-A 10.0824 122.97 0.0143 0.000 18 26 0.22262 21 29 0.24460 21 30 0.10991 22 29 0.41523 22 30 -0.10424 23 27 0.11590 23 29 0.10635 23 30 0.11262 24 29 -0.32400 PT1794.300S Sat Apr 22 03:08:56 2023 -19.12277 -19.12268 -19.12266 -19.12263 -19.12261 -1.02315 -1.01392 -1.01386 -0.99847 -0.99841 -0.53370 -0.53085 -0.53033 -0.53010 -0.52923 -0.42928 -0.42455 -0.39530 -0.39126 -0.37272 -0.32549 -0.32441 -0.32347 -0.32172 -0.32010 0.01186 0.05105 0.05162 0.08500 0.08978 0.11159 0.12672 0.13243 0.13428 0.14668 0.15366 0.16603 0.17286 0.18864 0.19251 0.19611 0.21130 0.21841 0.23107 0.24561 0.25247 0.25979 0.27702 0.28963 0.29045 0.32242 0.33598 0.34523 0.36228 0.39248 0.48314 0.49896 0.50683 0.52035 0.53784 0.58415 0.58834 0.60041 0.63643 0.63704 0.89518 0.94322 0.94993 0.96967 0.97376 0.98660 1.01272 1.01966 1.02269 1.02674 1.07809 1.08206 1.09055 1.10004 1.11510 1.22589 1.23322 1.25867 1.28640 1.29374 1.30162 1.30512 1.31298 1.33523 1.36501 1.36710 1.38838 1.40400 1.42005 1.44165 1.55045 1.59770 1.60563 1.61945 1.62496 1.70527 1.74149 1.75425 1.78322 1.79168 2.01557 2.02564 2.02962 2.03264 2.05029 2.26837 2.29987 2.30124 2.34440 2.35078 2.55670 2.56284 2.57432 2.58877 2.60293 2.69487 2.69927 2.73582 2.76157 2.76644 3.07279 3.08866 3.09371 3.10492 3.10549 3.11715 3.12220 3.15850 3.16174 3.18262 3.29015 3.29162 3.31673 3.32056 3.34473 3.63744 3.68603 3.69704 3.72508 3.73354 3.88402 3.89424 3.89999 3.90904 3.91831 4.97916 4.98566 4.99151 4.99549 5.00394 5.37439 5.38819 5.39040 5.40489 5.40779 5.65113 5.65374 5.66000 5.66168 5.66603 49.85922 49.86272 49.90606 49.90764 49.92569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.757271 0.443142 0.317787 0.320574 -0.747894 0.430297 -0.755161 0.317869 0.318607 0.437058 -0.756634 0.430933 -0.750480 0.317890 0.433284 -0.00000 -1.0214 0.9836 1.6335 2.1631 -30.9642 -35.9488 -28.7843 -0.0384 -3.0971 -3.8756 0.9349 -4.0497 3.1148 -0.0384 -3.0971 -3.8756 -27.2224 22.9488 3.5717 -4.2001 2.4981 7.3716 10.6710 -6.4939 3.7318 23.4656 -510.2719 -593.2216 -42.5190 22.2370 -37.3233 -21.9888 -41.9939 -9.0692 -6.8130 -189.1286 -91.2265 -77.4240 13.0582 19.7075 -0.4866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3954359 RMSD=3.774e-10 PG=C01[X(H10O5)] 0 1.5255429558 -0.8630718137 1.5121034041 0 0.6396483581 -1.2471415221 1.3115393558 0 1.4064454445 -0.3691066167 2.3326509028 0 -1.4226501831 -2.1732751921 1.6072456758 0 -2.2607283513 0.047049534 -0.4751689809 0 -1.5939218101 0.6761608118 -0.8386757143 0 2.0630651132 0.9115874012 -0.5105160596 0 2.5287695827 0.4146207136 -1.1942600153 0 -2.7195536391 -0.3106818749 -1.2451218174 0 1.8891706157 0.260840482 0.2095578211 0 -0.8987199804 -1.9401780106 0.8310469969 0 -1.41476394 -1.2373237534 0.370617152 0 -0.3665469836 1.7752761124 -1.439218007 0 -0.493315922 2.6606399598 -1.0767982403 0 0.5148918597 1.4827480374 -1.1076910628 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.5255,-.8631,1.5121;.6396,-1.2471,1.3115;1.4064,-.3691,2.3327;-1.4226,-2.1733,1.6072;-2.2607,.0471,-.4752;-1.5939,.6762,-.8387;2.0631,.9116,-.5105;2.5288,.4146,-1.1943;-2.7196,-.3107,-1.2451;1.8892,.2608,.2096;-.8987,-1.9402,.831;-1.4148,-1.2373,.3706;-.3665,1.7753,-1.4392;-.4933,2.6606,-1.0768;.5149,1.4827,-1.1077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #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 5H2O-solo/ CONF14 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 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.3158062914 15 15 15 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) -0.0096378750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986177 0.000000 0.965134 1.549707 0.000000 3.227620 2.279965 3.432932 0.000000 4.371890 3.644097 4.637370 3.157320 0.000000 4.198388 3.648473 4.489109 3.759142 0.986179 0.000000 2.743963 3.163244 3.186679 5.113854 4.409520 3.679221 0.000000 3.156480 3.550952 3.783245 5.491754 4.857107 4.146255 0.965071 0.000000 5.091981 4.324085 5.461478 3.645163 0.965049 1.551162 4.990694 5.298448 0.000000 1.758417 2.247149 2.266579 4.341268 4.211439 3.661040 0.986011 1.550303 4.866525 0.000000 2.738804 1.754352 3.168102 0.965050 2.740500 3.180646 4.324873 4.625433 3.206426 3.605976 0.000000 3.176234 2.259655 3.544376 1.550909 1.755171 2.270663 4.182046 4.552935 2.274149 3.631311 0.986053 0.000000 4.387617 4.208813 4.687097 5.097779 2.739358 1.753612 2.740704 3.208465 3.150482 3.178087 4.386560 3.667427 0.000000 4.816093 4.717894 4.940931 5.606647 3.211940 2.281708 3.148800 3.767148 3.716614 3.618009 4.997174 4.258896 0.965032 0.000000 3.658908 3.649731 4.007516 4.948884 3.188320 2.273774 1.754903 2.281248 3.700934 2.262044 4.180123 3.647980 0.986112 1.550763 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3127,-2.2762,.3057;-1.0221,-1.6212,.1049;-.3666,-2.4224,1.2582;-3.0032,-.4966,.1978;-1.0992,2.0217,.1545;-.1195,1.9138,.1232;2.0631,-1.0237,-.2568;2.2635,-1.2189,-1.1804;-1.3098,2.6427,-.5535;1.2143,-1.4901,-.0718;-2.219,-.426,-.3603;-1.8438,.4657,-.1698;1.615,1.6589,.0814;2.0157,1.8936,.9274;1.7943,.696,-.0326; 2.0356576 2.0304033 1.0563472 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= 285 RedAO= T EigKep= 5.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399387509847 -382.408902460927 -0.009514951080 -382.408945571988 -0.000043111061 -382.408954210744 -0.000008638756 -382.408959199576 -0.000004988832 -382.408959234372 -0.000000034795 -382.408959234458 -0.000000000086 -382.408959234486 -0.000000000028 -382.408959234 8 3.810424146495e+02 -1.311346369965e+03 3.445815305218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT390.400S Sat Apr 22 03:10:48 2023 -19.12255 -19.12245 -19.12244 -19.12240 -19.12240 -1.02219 -1.01293 -1.01287 -0.99740 -0.99734 -0.53259 -0.52975 -0.52925 -0.52903 -0.52813 -0.42938 -0.42465 -0.39554 -0.39147 -0.37311 -0.32576 -0.32467 -0.32382 -0.32192 -0.32041 0.01060 0.04946 0.05022 0.08257 0.08807 0.11068 0.12600 0.13129 0.13312 0.14568 0.15245 0.16460 0.17173 0.18655 0.18974 0.19361 0.20936 0.21644 0.22786 0.24269 0.25034 0.25645 0.27179 0.28758 0.28811 0.31406 0.32778 0.33601 0.35178 0.37739 0.46325 0.48289 0.48871 0.49837 0.51682 0.53203 0.55165 0.56018 0.57570 0.57929 0.59618 0.60895 0.61728 0.65395 0.66683 0.69446 0.70594 0.72021 0.74488 0.78462 0.78911 0.79754 0.80702 0.82456 0.83757 0.84226 0.85362 0.86176 0.87227 0.88571 0.92359 0.92889 0.94060 0.94946 0.95740 1.00460 1.02031 1.02643 1.02949 1.03361 1.05805 1.06976 1.08466 1.09310 1.11004 1.12401 1.13386 1.13949 1.15258 1.16132 1.18536 1.20208 1.21068 1.23618 1.25748 1.27193 1.29268 1.31298 1.32337 1.33542 1.36982 1.37798 1.47891 1.51093 1.52261 1.53489 1.55370 1.55946 1.58092 1.58268 1.59183 1.60755 1.63158 1.65543 1.76264 1.81042 1.83704 1.84979 1.89574 1.91783 2.19222 2.19914 2.23265 2.23591 2.23735 2.65822 2.69752 2.70058 2.73851 2.75244 2.76383 2.79551 2.81732 2.82582 2.86937 3.03682 3.10341 3.11995 3.13843 3.15066 3.16290 3.17876 3.19594 3.25807 3.28034 3.28360 3.30674 3.31567 3.37811 3.38151 3.39892 3.42444 3.43942 3.45289 3.46257 3.49335 3.50779 3.56299 3.56771 3.60907 3.77168 3.78776 3.79089 3.80010 3.81140 3.99772 4.00959 4.01818 4.02204 4.03511 4.14563 4.15726 4.21635 4.23090 4.26138 4.28855 4.29115 4.29380 4.32097 4.33420 4.61882 4.62412 4.63589 4.64777 4.66436 4.81707 4.82780 4.84309 4.85739 4.86654 5.04589 5.05322 5.08728 5.08886 5.10131 5.12658 5.13068 5.13392 5.14622 5.16804 5.26677 5.27733 5.27805 5.28026 5.28796 5.35248 5.36033 5.37415 5.41568 5.42246 5.43037 5.44917 5.45375 5.46350 5.46555 5.57596 5.57804 5.58024 5.58181 5.58563 5.63874 5.66901 5.67650 5.69005 5.70007 5.77311 5.78784 5.78814 5.89948 5.90964 6.90507 6.91049 6.97714 6.98070 6.98872 6.99288 7.00517 7.04407 7.04649 7.09929 14.38365 14.38702 14.38779 14.38906 14.38957 14.39623 14.40089 14.40286 14.40647 14.41158 14.42833 14.43530 14.43855 14.45086 14.45250 14.65721 14.65722 14.66114 14.66762 14.66966 15.05936 15.06110 15.06207 15.06465 15.06722 49.99769 50.00313 50.00566 50.00711 50.01111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.800172 0.504671 0.296310 0.298812 -0.797985 0.499143 -0.799957 0.297486 0.299125 0.502790 -0.799023 0.498541 -0.797432 0.297815 0.499874 -0.00000 -0.9669 0.9335 1.5478 2.0498 -30.6775 -35.4532 -28.6268 -0.0442 -2.9575 -3.6943 0.9084 -3.8674 2.9591 -0.0442 -2.9575 -3.6943 -26.2884 22.1059 3.4478 -4.0334 2.4211 7.1589 10.3996 -6.3265 3.4694 22.5783 -508.0935 -588.2714 -41.9388 21.5264 -36.2858 -21.3898 -41.0219 -8.7919 -6.5323 -187.9392 -90.3941 -76.9046 13.1663 19.4313 -0.4573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089592 RMSD=9.394e-09 Dipole=-0.6392502,0.2397986,0.429248 Quadrupole=-1.7517691,-2.3455353,4.0973044,1.8758423,-1.4935229,0.8562028 PG=C01 [X(H10O5)] 0 1.5255429558 -0.8630718137 1.5121034041 0 0.6396483581 -1.2471415221 1.3115393558 0 1.4064454445 -0.3691066167 2.3326509028 0 -1.4226501831 -2.1732751921 1.6072456758 0 -2.2607283513 0.047049534 -0.4751689809 0 -1.5939218101 0.6761608118 -0.8386757143 0 2.0630651132 0.9115874012 -0.5105160596 0 2.5287695827 0.4146207136 -1.1942600153 0 -2.7195536391 -0.3106818749 -1.2451218174 0 1.8891706157 0.260840482 0.2095578211 0 -0.8987199804 -1.9401780106 0.8310469969 0 -1.41476394 -1.2373237534 0.370617152 0 -0.3665469836 1.7752761124 -1.439218007 0 -0.493315922 2.6606399598 -1.0767982403 0 0.5148918597 1.4827480374 -1.1076910628