Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF17 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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4994,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2173,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.6031,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0072;.9561,2.6817,.1926; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070889/Gau-2847.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070889/" 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/ CONF17 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 10 11 13 13 2 3 14 11 11 6 9 12 7 8 10 13 12 14 15 0.9864 0.962 1.7292 1.7167 0.962 0.9865 0.9623 1.709 1.7122 0.962 0.9864 1.7129 0.9864 0.9854 0.962 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 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 9 12 12 8 10 10 4 12 12 14 15 15 104.2219 102.2763 102.5092 104.7504 102.336 107.2047 103.5342 104.8184 104.5557 105.0724 100.6895 104.6468 106.5963 104.6559 104.5922 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 7 5 1 1 5 7 5 1 2 6 10 12 14 2 6 10 12 14 11 7 13 11 13 11 7 13 11 13 7 1 4 3 5 7 1 4 3 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1117 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 176.7725 179.4842 176.5541 178.2146 181.1588 178.6725 180.6801 181.8664 179.8443 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 4 2 4 14 15 14 15 -57.0458 51.2099 -162.6399 -54.3841 30.8826 141.0492 -76.7036 33.463 -42.1905 -151.0788 69.1732 -39.7151 58.4878 166.8616 168.4043 -83.2219 6.5222 -103.8101 -102.0556 147.6121 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 260 175 208.5641750911 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= 5.12D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 49 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00022 0.00073 0.00114 0.00187 0.00589 0.00959 0.01051 0.01348 0.01546 0.01738 0.01845 0.02522 0.02643 0.03417 0.03864 0.04729 0.05271 0.05656 0.05975 0.06861 0.07435 0.07759 0.07963 0.09374 0.09960 0.11854 0.14052 0.15260 0.34512 0.45716 0.50123 0.51071 0.53652 0.54913 0.55309 0.56060 0.60727 0.72318 -1.81919531e-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 1.86330 1.82365 3.32220 3.32175 1.82361 1.86281 1.82381 3.32262 3.32517 1.82374 1.86286 3.31879 1.86290 1.86424 1.82364 1.83606 1.88729 1.89990 1.83486 1.88230 1.92536 1.92268 1.89103 1.83519 1.93084 1.88360 1.83829 1.89833 1.91959 1.83505 3.10940 3.11567 3.12350 3.10681 3.12002 3.08153 3.18519 3.15258 3.18848 3.17983 -0.43244 1.58028 -2.46900 -0.45628 0.24073 2.30414 -1.74716 0.31625 -0.32710 -2.33048 1.73939 -0.26399 0.50508 2.56915 2.49294 -1.72619 -0.04723 -2.04435 -2.10295 2.18311 0.00000 0.00002 0.00008 -0.00006 0.00007 0.00025 -0.00004 -0.00010 -0.00001 0.00005 0.00026 -0.00001 0.00004 -0.00028 0.00002 -0.00006 0.00007 -0.00001 0.00004 0.00002 -0.00001 -0.00011 0.00010 0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00009 0.00013 0.00003 -0.00015 -0.00006 -0.00001 -0.00003 -0.00005 -0.00019 0.00011 -0.00012 0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00003 -0.00003 -0.00010 0.00002 -0.00005 -0.00000 0.00000 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00000 0.00006 0.00007 0.00000 -0.00003 -0.00002 -0.00013 0.00005 -0.00010 0.00006 -0.00011 0.00009 0.00016 -0.00000 0.00007 -0.00004 -0.00003 -0.00007 -0.00006 0.00015 0.00013 0.00021 0.00019 -0.00018 -0.00011 -0.00017 -0.00010 -0.00011 -0.00014 -0.00011 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00000 0.00006 0.00007 0.00000 -0.00003 -0.00002 -0.00013 0.00005 -0.00010 0.00006 -0.00011 0.00009 0.00016 -0.00000 0.00007 -0.00004 -0.00003 -0.00007 -0.00006 0.00015 0.00013 0.00021 0.00019 -0.00018 -0.00011 -0.00017 -0.00010 -0.00011 -0.00014 -0.00011 -0.00014 1.86330 1.82365 3.32216 3.32175 1.82360 1.86281 1.82382 3.32264 3.32519 1.82374 1.86286 3.31880 1.86290 1.86425 1.82365 1.83608 1.88731 1.89992 1.83487 1.88230 1.92539 1.92271 1.89104 1.83518 1.93088 1.88360 1.83830 1.89832 1.91963 1.83505 3.10945 3.11574 3.12351 3.10678 3.12000 3.08140 3.18525 3.15248 3.18854 3.17972 -0.43235 1.58044 -2.46901 -0.45621 0.24069 2.30411 -1.74723 0.31619 -0.32695 -2.33034 1.73960 -0.26380 0.50490 2.56903 2.49277 -1.72629 -0.04734 -2.04448 -2.10306 2.18298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000085 0.000408 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.617600e-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 10 11 13 13 2 3 14 11 11 6 9 12 7 8 10 13 12 14 15 0.986 0.965 1.758 1.7578 0.965 0.9858 0.9651 1.7583 1.7596 0.9651 0.9858 1.7562 0.9858 0.9865 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 9 12 12 8 10 10 4 12 12 14 15 15 105.1987 108.1336 108.8561 105.13 107.8478 110.3152 110.1616 108.3483 105.1488 110.6287 107.9223 105.3262 108.7662 109.9845 105.1408 -DE/DX = -0.0001|-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 = 0.0001|-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 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 6 10 12 14 2 6 10 12 11 7 13 11 13 11 7 13 11 7 1 4 3 5 7 1 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1553 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 178.5147 178.9637 178.007 178.7642 176.5587 182.4982 180.6295 182.6865 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 14 14 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 4 2 4 14 15 14 -24.7771 90.5434 -141.4635 -26.143 13.7926 132.0176 -100.1049 18.12 -18.7417 -133.5264 99.6595 -15.1252 28.9391 147.2012 142.8348 -98.9031 -2.7059 -117.1324 -120.4903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0103564277 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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4995,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2174,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.603,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0073;.9561,2.6817,.1926; 0.000000 0.986432 0.000000 0.962026 1.537799 0.000000 3.106985 2.175207 3.309649 0.000000 4.037757 3.397093 3.934060 3.100255 0.000000 3.961987 3.454592 3.945805 3.670463 0.986510 0.000000 4.301399 4.067666 4.436588 4.920824 2.697550 1.712201 0.000000 4.707006 4.368727 5.001924 5.056136 3.066419 2.151259 0.961960 0.000000 4.884589 4.159214 4.847285 3.484843 0.962341 1.543610 3.104259 3.255483 0.000000 3.575119 3.506461 3.780087 4.760454 3.083484 2.183716 0.986435 1.541228 3.680131 0.000000 2.701597 1.716732 3.069777 0.962003 2.693990 3.045230 4.104409 4.180210 3.134896 3.911418 0.000000 3.021885 2.132698 3.191494 1.542196 1.709014 2.148097 3.439165 3.601268 2.195396 3.423376 0.986419 0.000000 2.714311 3.071410 3.066302 4.943992 4.230072 3.537030 2.699235 3.090865 4.984816 1.712869 4.139254 4.006002 0.000000 1.729240 2.165342 2.153233 4.179018 3.970595 3.478357 3.123267 3.539402 4.792602 2.206595 3.455812 3.455946 0.985377 0.000000 3.102938 3.631827 3.210107 5.564410 4.651670 3.960266 3.084853 3.655871 5.462347 2.166356 4.835861 4.630701 0.961968 1.540772 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:.1302,-2.2094,.3487;-.6326,-1.726,-.0483;.0148,-2.0949,1.2969;-2.7112,-1.147,-.323;-1.4246,1.506,.6348;-.4991,1.7023,.3553;1.1127,1.9463,-.1684;1.0147,2.1823,-1.0958;-1.9533,2.2073,.2414;1.5124,1.0446,-.183;-1.9072,-.7813,-.7041;-1.769,.07,-.2253;2.192,-.5277,-.1884;1.4551,-1.1535,.0024;2.7445,-.5568,.5985; 2.1581748 2.1351562 1.1778323 -19.12220 -19.12181 -19.12163 -19.12153 -19.12152 -1.02702 -1.01620 -1.01605 -0.99842 -0.99807 -0.53547 -0.53221 -0.52965 -0.52828 -0.52723 -0.42793 -0.42236 -0.40121 -0.39487 -0.38069 -0.32608 -0.32448 -0.32130 -0.32019 -0.31773 0.01191 0.05307 0.05364 0.08319 0.09316 0.11080 0.12890 0.13183 0.13525 0.14939 0.16009 0.17098 0.17954 0.18259 0.18331 0.18941 0.20311 0.23232 0.24241 0.24722 0.26068 0.26495 0.27522 0.29968 0.30132 0.32529 0.34027 0.35805 0.40259 0.43766 0.47919 0.50565 0.51266 0.52735 0.54705 0.56686 0.59435 0.62142 0.63712 0.64767 0.91346 0.93080 0.95265 0.96167 0.98392 0.99204 1.00888 1.01611 1.03020 1.04039 1.07912 1.08577 1.09359 1.10570 1.11904 1.19660 1.21158 1.25199 1.28386 1.30271 1.30635 1.32581 1.34438 1.36014 1.37342 1.39401 1.42629 1.44081 1.46196 1.47658 1.58834 1.59344 1.61937 1.62762 1.64608 1.68547 1.68600 1.75339 1.78780 1.82277 2.01472 2.02204 2.03474 2.03745 2.05561 2.29155 2.32563 2.33286 2.38058 2.40936 2.59822 2.60903 2.62100 2.65026 2.66587 2.72081 2.74419 2.78228 2.80166 2.80835 3.05975 3.07500 3.08870 3.10134 3.10815 3.12814 3.13214 3.14963 3.16885 3.17969 3.30164 3.30205 3.32360 3.33704 3.34864 3.65970 3.68520 3.70528 3.73441 3.73620 3.89946 3.90641 3.91810 3.91999 3.93075 4.98256 4.99069 5.00237 5.02190 5.02576 5.39533 5.40360 5.40923 5.41136 5.41524 5.66135 5.67112 5.67564 5.68090 5.68568 49.86623 49.88455 49.91514 49.92032 49.95064 1-A. -2.2056 1.4436 1.6701 3.1205 -27.4629 -37.1535 -33.8182 -1.5157 2.9251 -11.5144 5.3486 -4.3420 -1.0066 -1.5157 2.9251 -11.5144 -23.5654 27.3794 3.8993 -22.8739 -4.6336 15.2138 11.3073 -2.6781 -5.8459 -2.2430 -418.7489 -571.0027 -78.1106 2.0384 36.4380 -31.4918 -40.2261 -1.2010 -28.6261 -151.1674 -112.0298 -83.4546 -21.9963 -2.9969 6.1390 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; 0.000000 0.986016 0.000000 0.965035 1.549983 0.000000 3.230010 2.283927 3.418508 0.000000 4.381226 3.649762 4.723469 3.163491 0.000000 4.212236 3.653074 4.611055 3.763461 0.985757 0.000000 4.426980 4.233577 4.865224 5.118520 2.744552 1.759605 0.000000 4.976228 4.776149 5.536746 5.646357 3.221732 2.279956 0.965082 0.000000 5.121851 4.345897 5.553709 3.641455 0.965120 1.549132 3.163437 3.387802 0.000000 3.686452 3.669121 4.146397 4.964662 3.187696 2.271576 0.985786 1.549319 3.741563 0.000000 2.742354 1.757792 3.171223 0.965011 2.743171 3.171138 4.391292 4.842810 3.213540 4.196363 0.000000 3.183219 2.264536 3.586150 1.551111 1.758256 2.263980 3.675282 4.150664 2.280617 3.662455 0.985804 0.000000 2.743940 3.182833 3.200996 5.136627 4.414639 3.680173 2.741875 3.144927 5.076823 1.756230 4.381740 4.223991 0.000000 1.758031 2.267579 2.262432 4.359715 4.214662 3.663220 3.193230 3.689866 4.936563 2.274268 3.656893 3.666855 0.986513 0.000000 3.160122 3.730400 3.359859 5.705418 4.986003 4.245118 3.202522 3.710831 5.722737 2.274663 5.046469 4.879714 0.965031 1.549777 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:.3617,-2.2972,.0951;-.5132,-1.8592,-.0271;.3514,-2.6351,.999;-2.7291,-1.3688,.2289;-1.6328,1.5972,.3198;-.6754,1.7845,.1779;1.051,2.0747,0;1.2297,2.5124,-.8414;-2.097,2.179,-.2946;1.5075,1.2032,-.0609;-2.0315,-1.0335,-.3475;-1.9203,-.0863,-.098;2.2943,-.3646,-.1482;1.6121,-1.0686,-.0379;2.8936,-.4749,.6001; 2.0282537 2.0201029 1.0378256 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= 6.80D-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 -8.67740195e-01 5.67948938e-01 6.57069703e-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 0.002003902 0.000520196 0.002051272 0.000210217 -0.001633324 -0.000256234 -0.003267979 0.001997271 -0.000406356 -0.002473118 -0.002013765 0.001566670 -0.002268855 0.000286849 0.000389354 0.001225500 0.001518591 -0.000360818 -0.001379807 0.000856960 -0.002212268 0.003080945 -0.002059992 -0.000695706 -0.000260811 -0.002610991 -0.001913075 0.000301686 0.001102703 0.001511324 0.002140425 -0.000449270 0.001745924 -0.000275433 0.000143956 -0.001939704 0.002442067 -0.000759195 -0.000269543 -0.001164653 -0.000568578 0.001409215 -0.000314086 0.003668591 -0.000620054 0.003668591 0.001631973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395184169083 -382.395184479785 -0.000000310702 -382.395184482103 -0.000000002319 -382.395184482555 -0.000000000452 -382.395184482727 -0.000000000172 -382.395184482726 0.000000000001 -382.395184483 6 3.810721360579e+02 -1.310190418302e+03 3.439774870150e+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) PT12750.500S Sat Apr 22 03:57:57 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 -0.740033 0.437929 0.307566 0.320188 -0.767565 0.445197 -0.742034 0.308990 0.323391 0.434714 -0.762229 0.436788 -0.769213 0.449011 0.317300 -0.00000 -19.12278 -19.12270 -19.12269 -19.12264 -19.12251 -1.02308 -1.01392 -1.01389 -0.99861 -0.99845 -0.53507 -0.53151 -0.52996 -0.52898 -0.52842 -0.42630 -0.42322 -0.39719 -0.39171 -0.37632 -0.32761 -0.32432 -0.32273 -0.32002 -0.31856 0.01189 0.05029 0.05075 0.08972 0.09129 0.10593 0.12430 0.13324 0.14090 0.14359 0.15267 0.16347 0.17476 0.18296 0.19363 0.19615 0.21343 0.22388 0.23473 0.23874 0.25411 0.26317 0.27138 0.28936 0.29076 0.30070 0.31520 0.35193 0.39648 0.41544 0.48413 0.49279 0.50601 0.52382 0.53670 0.58543 0.58742 0.58844 0.63302 0.64243 0.89475 0.94913 0.95481 0.96768 0.97727 0.98177 1.01356 1.01727 1.02393 1.02680 1.07598 1.08359 1.09323 1.10127 1.10932 1.20841 1.23615 1.25755 1.27545 1.28859 1.30472 1.31049 1.32842 1.33809 1.35690 1.37999 1.38973 1.40961 1.41965 1.45282 1.58295 1.58626 1.61349 1.62421 1.62928 1.67140 1.68713 1.74848 1.79339 1.80744 2.01764 2.02194 2.03257 2.03567 2.04603 2.26240 2.30063 2.30326 2.34717 2.35429 2.55619 2.56537 2.57557 2.58325 2.59523 2.69672 2.70218 2.73448 2.76233 2.76603 3.06934 3.08070 3.09516 3.10465 3.11553 3.12612 3.13125 3.14336 3.16017 3.17348 3.29594 3.29742 3.31328 3.32919 3.33078 3.67164 3.67189 3.69730 3.72030 3.72244 3.88490 3.89093 3.90589 3.90835 3.91475 4.97314 4.98130 4.98902 5.00138 5.00705 5.37348 5.38831 5.38957 5.40958 5.41090 5.65059 5.65436 5.65779 5.66950 5.67236 49.86207 49.86867 49.90512 49.90559 49.92451 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 -0.757867 0.441824 0.317963 0.319818 -0.754291 0.439337 -0.753810 0.317313 0.318483 0.434663 -0.757372 0.432250 -0.762734 0.445549 0.318873 -0.00000 -3.65535758e-01 1.96442624e-01 6.89880602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9291 0.4993 1.7535 2.0463 -27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898 3.4457 -0.9398 -2.5059 -0.1245 2.8977 -16.4898 -11.4809 14.0055 2.5253 -12.3419 -3.0210 16.7991 6.6858 -2.3794 -2.1264 1.1333 -481.2216 -569.0016 -45.7497 3.9225 30.1416 -7.5245 -99.0771 2.1460 -21.0257 -163.6475 -109.7426 -88.4533 -46.4680 -1.4318 1.6624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3951845 3.171E-9 1.36E-4 2.3763503,5.1980283,-7.5743787,-1.9575279,-9.1119636,5.3229544 C01 [X(H10O5)] -0.7052059 0.0242763 -0.3876037 0.000055316 -0.000049876 0.000051371 -0.000098832 -0.000022295 -0.000038407 -0.000047676 -0.000016855 -0.000033953 -0.000082927 -0.000007312 -0.000026877 -0.000055762 -0.000259261 0.000142547 0.000101318 0.000221053 -0.000223799 -0.000202532 -0.000010153 -0.000096346 0.000029673 -0.000076605 -0.000029561 -0.000038081 -0.000016684 0.000093728 0.000188201 0.000125166 0.000228628 0.000040554 0.000060350 0.000108337 0.000089396 0.000007769 -0.000129380 -0.000313390 -0.000161466 0.000317803 0.000213304 0.000163137 -0.000239576 0.000121436 0.000043032 -0.000124514 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF17 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; Optimization 5H2O-solo/ CONF17 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/CONF17/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 10 11 13 13 2 3 14 11 11 6 9 12 7 8 10 13 12 14 15 0.986 0.965 1.758 1.7578 0.965 0.9858 0.9651 1.7583 1.7596 0.9651 0.9858 1.7562 0.9858 0.9865 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 9 12 12 8 10 10 4 12 12 14 15 15 105.1987 108.1336 108.8561 105.13 107.8478 110.3152 110.1616 108.3483 105.1488 110.6287 107.9223 105.3262 108.7662 109.9845 105.1408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 1 1 5 7 5 1 2 6 10 12 14 2 6 10 12 14 11 7 13 11 13 11 7 13 11 13 7 1 4 3 5 7 1 4 3 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5147 178.9637 178.007 178.7642 176.5587 182.4982 180.6295 182.6865 182.1908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 9 9 12 12 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 4 2 4 14 15 14 15 -24.7771 90.5434 -141.4635 -26.143 13.7926 132.0176 -100.1049 18.12 -18.7417 -133.5264 99.6595 -15.1252 28.9391 147.2012 142.8348 -98.9031 -2.7059 -117.1324 -120.4903 125.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00007 0.00134 0.00193 0.00300 0.00372 0.00398 0.00666 0.00790 0.00915 0.01138 0.01240 0.01303 0.01424 0.01464 0.01656 0.01770 0.01844 0.01881 0.01907 0.01956 0.01997 0.02057 0.02170 0.06032 0.06594 0.06762 0.07187 0.07289 0.43701 0.43799 0.45075 0.45675 0.45827 0.52659 0.52694 0.52718 0.52723 0.52732 Angle between NR and scaled steps= 12.56 degrees. Angle between quadratic step and forces= 77.92 degrees. 1 2 3 0.04804825 0.00142429 0.00000049 0.00101609 0.00026185 0.00026185 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 1.86330 1.82365 3.32220 3.32175 1.82361 1.86281 1.82381 3.32262 3.32517 1.82374 1.86286 3.31879 1.86290 1.86424 1.82364 1.83606 1.88729 1.89990 1.83486 1.88230 1.92536 1.92268 1.89103 1.83519 1.93084 1.88360 1.83829 1.89833 1.91959 1.83505 3.10940 3.11567 3.12350 3.10681 3.12002 3.08153 3.18519 3.15258 3.18848 3.17983 -0.43244 1.58028 -2.46900 -0.45628 0.24073 2.30414 -1.74716 0.31625 -0.32710 -2.33048 1.73939 -0.26399 0.50508 2.56915 2.49294 -1.72619 -0.04723 -2.04435 -2.10295 2.18311 0.00000 0.00002 0.00008 -0.00006 0.00007 0.00025 -0.00004 -0.00010 -0.00001 0.00005 0.00026 -0.00001 0.00004 -0.00028 0.00002 -0.00006 0.00007 -0.00001 0.00004 0.00002 -0.00001 -0.00011 0.00010 0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00009 0.00013 0.00003 -0.00015 -0.00006 -0.00001 -0.00003 -0.00005 -0.00019 0.00011 -0.00012 0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00003 -0.00003 -0.00010 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00001 0.00326 -0.00587 0.00015 0.00072 -0.00008 -0.00794 -0.00128 0.00025 0.00061 0.00054 0.00071 -0.00098 -0.00004 0.00005 -0.00174 0.00469 0.00137 0.01306 -0.00499 -0.01166 0.00448 -0.00025 0.00256 0.00028 -0.00116 0.00259 -0.00226 0.00233 -0.00025 -0.01010 -0.00162 0.00630 -0.00489 -0.00673 -0.00589 0.00283 -0.01293 0.00821 0.00381 0.00499 -0.00170 -0.00052 0.05937 0.06172 0.05751 0.05987 0.08617 0.09180 0.08462 0.09025 -0.04726 -0.04568 -0.03924 -0.03766 -0.09931 -0.10173 -0.08875 -0.09117 0.00047 -0.00001 0.00327 -0.00579 0.00015 0.00065 -0.00008 -0.00788 -0.00134 0.00025 0.00052 0.00045 0.00077 -0.00096 -0.00004 0.00013 -0.00200 0.00482 0.00157 0.01255 -0.00490 -0.01148 0.00359 0.00002 0.00269 0.00017 -0.00114 0.00189 -0.00210 0.00251 -0.00054 -0.01089 -0.00256 0.00613 -0.00548 -0.00680 -0.00579 0.00298 -0.01276 0.00814 0.00376 0.00494 -0.00169 -0.00051 0.05928 0.06163 0.05752 0.05987 0.08614 0.09183 0.08444 0.09012 -0.04741 -0.04576 -0.03936 -0.03771 -0.09952 -0.10174 -0.08883 -0.09105 1.86377 1.82364 3.32547 3.31595 1.82375 1.86346 1.82373 3.31475 3.32383 1.82399 1.86339 3.31925 1.86367 1.86328 1.82360 1.83619 1.88529 1.90472 1.83644 1.89485 1.92046 1.91120 1.89463 1.83522 1.93353 1.88376 1.83714 1.90022 1.91749 1.83757 3.10886 3.10478 3.12095 3.11293 3.11455 3.07473 3.17940 3.15556 3.17572 3.18797 -0.42868 1.58522 -2.47069 -0.45679 0.30000 2.36577 -1.68964 0.37613 -0.24096 -2.23865 1.82382 -0.17386 0.45767 2.52339 2.45357 -1.76390 -0.14675 -2.14609 -2.19178 2.09207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000085 0.158358 0.048021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.277713e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7479063428 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) -0.0095994010 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986016 0.000000 0.965035 1.549983 0.000000 3.230010 2.283927 3.418508 0.000000 4.381226 3.649762 4.723469 3.163491 0.000000 4.212236 3.653074 4.611055 3.763461 0.985757 0.000000 4.426980 4.233577 4.865224 5.118520 2.744552 1.759605 0.000000 4.976228 4.776149 5.536746 5.646357 3.221732 2.279956 0.965082 0.000000 5.121851 4.345897 5.553709 3.641455 0.965120 1.549132 3.163437 3.387802 0.000000 3.686452 3.669121 4.146397 4.964662 3.187696 2.271576 0.985786 1.549319 3.741563 0.000000 2.742354 1.757792 3.171223 0.965011 2.743171 3.171138 4.391292 4.842810 3.213540 4.196363 0.000000 3.183219 2.264536 3.586150 1.551111 1.758256 2.263980 3.675282 4.150664 2.280617 3.662455 0.985804 0.000000 2.743940 3.182833 3.200996 5.136627 4.414639 3.680173 2.741875 3.144927 5.076823 1.756230 4.381740 4.223991 0.000000 1.758031 2.267579 2.262432 4.359715 4.214662 3.663220 3.193230 3.689866 4.936563 2.274268 3.656893 3.666855 0.986513 0.000000 3.160122 3.730400 3.359859 5.705418 4.986003 4.245118 3.202522 3.710831 5.722737 2.274663 5.046469 4.879714 0.965031 1.549777 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:.3617,-2.2972,.0951;-.5132,-1.8592,-.0271;.3514,-2.6351,.999;-2.7291,-1.3688,.2289;-1.6328,1.5972,.3198;-.6754,1.7845,.1779;1.051,2.0747,0;1.2297,2.5124,-.8414;-2.097,2.179,-.2946;1.5075,1.2032,-.0609;-2.0315,-1.0335,-.3475;-1.9203,-.0863,-.098;2.2943,-.3646,-.1482;1.6121,-1.0686,-.0379;2.8936,-.4749,.6001; 2.0282537 2.0201029 1.0378256 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= 6.80D-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 -382.395184482727 -382.395184483 1 3.810721361193e+02 -1.310190426572e+03 3.439774952229e+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= 2.13D+01 1.61D+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= 9.12D-01 2.06D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.12D-03 1.14D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.67D-05 5.59D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.09D-08 1.57D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.04D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.23D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.709 0.078 55.256 0.678 -0.736 47.894 51.378 0.030 50.699 0.639 -1.808 45.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1821.200S Sat Apr 22 04:06:02 2023 -19.12278 -19.12270 -19.12269 -19.12264 -19.12251 -1.02308 -1.01392 -1.01389 -0.99861 -0.99845 -0.53507 -0.53151 -0.52996 -0.52898 -0.52842 -0.42630 -0.42322 -0.39719 -0.39171 -0.37632 -0.32761 -0.32432 -0.32273 -0.32002 -0.31856 0.01189 0.05029 0.05075 0.08972 0.09129 0.10593 0.12430 0.13324 0.14090 0.14359 0.15267 0.16347 0.17476 0.18296 0.19363 0.19615 0.21343 0.22388 0.23473 0.23874 0.25411 0.26317 0.27138 0.28936 0.29076 0.30070 0.31520 0.35193 0.39648 0.41544 0.48413 0.49279 0.50601 0.52382 0.53670 0.58543 0.58742 0.58844 0.63302 0.64243 0.89475 0.94913 0.95481 0.96768 0.97727 0.98177 1.01356 1.01727 1.02393 1.02680 1.07598 1.08359 1.09323 1.10127 1.10932 1.20841 1.23615 1.25755 1.27545 1.28859 1.30472 1.31049 1.32842 1.33809 1.35690 1.37999 1.38973 1.40961 1.41965 1.45282 1.58295 1.58626 1.61349 1.62421 1.62928 1.67140 1.68713 1.74848 1.79339 1.80744 2.01764 2.02194 2.03257 2.03567 2.04603 2.26240 2.30063 2.30326 2.34717 2.35429 2.55619 2.56537 2.57557 2.58325 2.59523 2.69672 2.70218 2.73448 2.76233 2.76603 3.06934 3.08070 3.09516 3.10465 3.11553 3.12612 3.13125 3.14336 3.16017 3.17348 3.29594 3.29742 3.31328 3.32919 3.33078 3.67164 3.67189 3.69730 3.72030 3.72244 3.88490 3.89093 3.90589 3.90835 3.91475 4.97314 4.98130 4.98902 5.00138 5.00705 5.37348 5.38831 5.38957 5.40958 5.41090 5.65059 5.65436 5.65779 5.66950 5.67236 49.86207 49.86867 49.90512 49.90559 49.92451 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 -0.757867 0.441824 0.317963 0.319818 -0.754291 0.439337 -0.753810 0.317313 0.318483 0.434663 -0.757372 0.432250 -0.762734 0.445549 0.318873 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.001920 0.003528 -0.001834 -0.005303 0.001688 0.00000 -3.65535765e-01 1.96442593e-01 6.89880660e-01 5.57087944e+01 7.76205322e-02 5.52562528e+01 6.77940395e-01 -7.36435154e-01 4.78944142e+01 -14.5861 -11.5264 -0.0011 0.0006 0.0013 11.4405 18.6988 19.4608 61.2600 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 11.0546 16.7839 61.1751 62.9197 176.0204 212.7752 213.5472 216.0821 228.7239 243.2594 262.0851 269.5879 273.0131 284.7217 406.7568 435.7585 453.2687 509.7863 521.1752 663.6395 681.3642 758.3210 799.1406 851.5444 1611.2648 1614.9664 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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) 0 1-A -382.3951845 6.06E-10 1.36E-4 0.1201533 0.1332479 -382.2619365 -382.2609924 -382.3157424 2.3763501,5.1980283,-7.5743785,-1.9575281,-9.1119635,5.3229546 C01 [X(H10O5)] -0.705206 0.0242763 -0.3876037 -0.7505357 -0.1776105 0.1297799 -0.1503055 -1.1559148 -0.0143998 0.1382486 -0.0182509 -1.0367074 0.3671454 0.1123065 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; 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/ CONF17 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 25 202.7479063428 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) -0.0095994010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986016 0.000000 0.965035 1.549983 0.000000 3.230010 2.283927 3.418508 0.000000 4.381226 3.649762 4.723469 3.163491 0.000000 4.212236 3.653074 4.611055 3.763461 0.985757 0.000000 4.426980 4.233577 4.865224 5.118520 2.744552 1.759605 0.000000 4.976228 4.776149 5.536746 5.646357 3.221732 2.279956 0.965082 0.000000 5.121851 4.345897 5.553709 3.641455 0.965120 1.549132 3.163437 3.387802 0.000000 3.686452 3.669121 4.146397 4.964662 3.187696 2.271576 0.985786 1.549319 3.741563 0.000000 2.742354 1.757792 3.171223 0.965011 2.743171 3.171138 4.391292 4.842810 3.213540 4.196363 0.000000 3.183219 2.264536 3.586150 1.551111 1.758256 2.263980 3.675282 4.150664 2.280617 3.662455 0.985804 0.000000 2.743940 3.182833 3.200996 5.136627 4.414639 3.680173 2.741875 3.144927 5.076823 1.756230 4.381740 4.223991 0.000000 1.758031 2.267579 2.262432 4.359715 4.214662 3.663220 3.193230 3.689866 4.936563 2.274268 3.656893 3.666855 0.986513 0.000000 3.160122 3.730400 3.359859 5.705418 4.986003 4.245118 3.202522 3.710831 5.722737 2.274663 5.046469 4.879714 0.965031 1.549777 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:.3617,-2.2972,.0951;-.5132,-1.8592,-.0271;.3514,-2.6351,.999;-2.7291,-1.3688,.2289;-1.6328,1.5972,.3198;-.6754,1.7845,.1779;1.051,2.0747,0;1.2297,2.5124,-.8414;-2.097,2.179,-.2946;1.5075,1.2032,-.0609;-2.0315,-1.0335,-.3475;-1.9203,-.0863,-.098;2.2943,-.3646,-.1482;1.6121,-1.0686,-.0379;2.8936,-.4749,.6001; 2.0282537 2.0201029 1.0378256 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= 6.80D-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 -382.395184482728 -382.395184483 1 3.810721360220e+02 -1.310190426534e+03 3.439774952829e+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. PT55.200S Sat Apr 22 04:06:17 2023 -19.12278 -19.12270 -19.12269 -19.12264 -19.12251 -1.02308 -1.01392 -1.01389 -0.99861 -0.99845 -0.53507 -0.53151 -0.52996 -0.52898 -0.52842 -0.42630 -0.42322 -0.39719 -0.39171 -0.37632 -0.32761 -0.32432 -0.32273 -0.32002 -0.31856 0.01189 0.05029 0.05075 0.08972 0.09129 0.10593 0.12430 0.13324 0.14090 0.14359 0.15267 0.16347 0.17476 0.18296 0.19363 0.19615 0.21343 0.22388 0.23473 0.23874 0.25411 0.26317 0.27138 0.28936 0.29076 0.30070 0.31520 0.35193 0.39648 0.41544 0.48413 0.49279 0.50601 0.52382 0.53670 0.58543 0.58742 0.58844 0.63302 0.64243 0.89475 0.94913 0.95481 0.96768 0.97727 0.98177 1.01356 1.01727 1.02393 1.02680 1.07598 1.08359 1.09323 1.10127 1.10932 1.20841 1.23615 1.25755 1.27545 1.28859 1.30472 1.31049 1.32842 1.33809 1.35690 1.37999 1.38973 1.40961 1.41965 1.45282 1.58295 1.58626 1.61349 1.62421 1.62928 1.67140 1.68713 1.74848 1.79339 1.80744 2.01764 2.02194 2.03257 2.03567 2.04603 2.26240 2.30063 2.30326 2.34717 2.35429 2.55619 2.56537 2.57557 2.58325 2.59523 2.69672 2.70218 2.73448 2.76233 2.76603 3.06934 3.08070 3.09516 3.10465 3.11553 3.12612 3.13125 3.14336 3.16017 3.17348 3.29594 3.29742 3.31328 3.32919 3.33078 3.67164 3.67189 3.69730 3.72030 3.72244 3.88490 3.89093 3.90589 3.90835 3.91475 4.97314 4.98130 4.98902 5.00138 5.00705 5.37348 5.38831 5.38957 5.40958 5.41090 5.65059 5.65436 5.65779 5.66950 5.67236 49.86207 49.86867 49.90512 49.90559 49.92451 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 -0.757867 0.441824 0.317963 0.319818 -0.754291 0.439337 -0.753810 0.317313 0.318483 0.434663 -0.757372 0.432250 -0.762734 0.445549 0.318873 0.00000 -0.9291 0.4993 1.7535 2.0463 -27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898 3.4457 -0.9398 -2.5059 -0.1245 2.8977 -16.4898 -11.4809 14.0055 2.5253 -12.3419 -3.0210 16.7991 6.6858 -2.3794 -2.1264 1.1333 -481.2216 -569.0016 -45.7497 3.9225 30.1416 -7.5245 -99.0771 2.1460 -21.0257 -163.6475 -109.7426 -88.4533 -46.4680 -1.4318 1.6624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951845 RMSD=5.255e-10 Dipole=-0.7052059,0.0242763,-0.3876037 Quadrupole=2.3763505,5.1980283,-7.5743788,-1.9575279,-9.1119637,5.3229544 PG=C01 [X(H10O5)] 0 -0.4417679467 0.6737391131 2.1439479375 0 -0.7159379739 -0.1916477461 1.7590263299 0 -1.2537805744 1.191439618 2.2065096582 0 -2.0136117917 -1.9901853388 1.2134748147 0 -0.7686375497 -1.4903256702 -1.6514604667 0 -0.0861878993 -0.7923984545 -1.7888550673 0 1.0704241306 0.5144687912 -2.0137026446 0 1.9485653057 0.1548885593 -2.1896358552 0 -0.3889928689 -2.2921516764 -2.0314634498 0 1.1576369759 1.0017717466 -1.1612337751 0 -1.0890692348 -1.7604922897 1.0595024239 0 -0.9987547161 -1.6854407813 0.0807172001 0 1.2778801699 1.8610828272 0.3656815507 0 0.6460098171 1.4581465106 1.0072345476 0 0.9789999868 2.772071354 0.2558830717 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; 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/ CONF17 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 25 202.7479063428 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) -0.0095994010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986016 0.000000 0.965035 1.549983 0.000000 3.230010 2.283927 3.418508 0.000000 4.381226 3.649762 4.723469 3.163491 0.000000 4.212236 3.653074 4.611055 3.763461 0.985757 0.000000 4.426980 4.233577 4.865224 5.118520 2.744552 1.759605 0.000000 4.976228 4.776149 5.536746 5.646357 3.221732 2.279956 0.965082 0.000000 5.121851 4.345897 5.553709 3.641455 0.965120 1.549132 3.163437 3.387802 0.000000 3.686452 3.669121 4.146397 4.964662 3.187696 2.271576 0.985786 1.549319 3.741563 0.000000 2.742354 1.757792 3.171223 0.965011 2.743171 3.171138 4.391292 4.842810 3.213540 4.196363 0.000000 3.183219 2.264536 3.586150 1.551111 1.758256 2.263980 3.675282 4.150664 2.280617 3.662455 0.985804 0.000000 2.743940 3.182833 3.200996 5.136627 4.414639 3.680173 2.741875 3.144927 5.076823 1.756230 4.381740 4.223991 0.000000 1.758031 2.267579 2.262432 4.359715 4.214662 3.663220 3.193230 3.689866 4.936563 2.274268 3.656893 3.666855 0.986513 0.000000 3.160122 3.730400 3.359859 5.705418 4.986003 4.245118 3.202522 3.710831 5.722737 2.274663 5.046469 4.879714 0.965031 1.549777 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:.3617,-2.2972,.0951;-.5132,-1.8592,-.0271;.3514,-2.6351,.999;-2.7291,-1.3688,.2289;-1.6328,1.5972,.3198;-.6754,1.7845,.1779;1.051,2.0747,0;1.2297,2.5124,-.8414;-2.097,2.179,-.2946;1.5075,1.2032,-.0609;-2.0315,-1.0335,-.3475;-1.9203,-.0863,-.098;2.2943,-.3646,-.1482;1.6121,-1.0686,-.0379;2.8936,-.4749,.6001; 2.0282537 2.0201029 1.0378256 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= 6.80D-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 -382.395184482728 -382.395184483 1 3.810721360220e+02 -1.310190426534e+03 3.439774952829e+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 7.9944 155.09 0.0196 0.000 24 27 0.11595 25 26 0.67910 -382.101395555 2 Singlet-A 8.0321 154.36 0.0721 0.000 24 26 0.67655 25 27 0.12744 3 Singlet-A 8.0975 153.11 0.0059 0.000 23 26 0.67695 4 Singlet-A 8.1521 152.09 0.0954 0.000 22 26 0.67419 25 28 0.12217 5 Singlet-A 8.2523 150.24 0.2369 0.000 21 26 0.67145 22 27 0.10481 6 Singlet-A 9.1171 135.99 0.0044 0.000 23 28 -0.10801 24 26 -0.17844 24 27 -0.38283 24 28 -0.10143 25 27 0.48805 7 Singlet-A 9.1276 135.83 0.0097 0.000 22 26 -0.13591 23 26 -0.14070 23 28 0.13761 24 27 -0.17214 25 28 0.59310 8 Singlet-A 9.1401 135.65 0.0084 0.000 22 28 0.14766 23 27 -0.11119 23 28 0.13760 24 27 0.46585 25 26 -0.17067 25 27 0.38384 25 28 0.11922 9 Singlet-A 9.1790 135.07 0.0095 0.000 20 26 -0.17834 21 27 0.23451 22 26 -0.11416 22 28 -0.13892 23 27 0.15129 24 28 0.54129 24 29 0.10367 25 30 -0.10617 10 Singlet-A 9.2170 134.52 0.0378 0.000 21 26 0.18764 22 27 -0.25097 22 28 0.33048 23 27 0.17802 23 28 0.41071 24 27 -0.10593 25 28 -0.14434 11 Singlet-A 9.3115 133.15 0.0467 0.000 22 28 -0.28443 23 27 0.50238 24 28 -0.29076 25 27 0.15087 25 28 0.10285 12 Singlet-A 9.3349 132.82 0.0240 0.000 20 26 -0.10743 22 27 0.48981 22 28 -0.10959 23 28 0.38272 24 27 -0.10128 24 28 -0.12637 25 28 -0.18390 13 Singlet-A 9.3632 132.42 0.0188 0.000 21 27 -0.26426 22 27 0.31556 22 28 0.31959 23 27 0.35037 23 28 -0.24177 14 Singlet-A 9.3928 132.00 0.0098 0.000 21 27 0.53726 22 27 0.11175 22 28 0.28983 23 28 -0.11876 24 28 -0.18445 25 27 -0.14031 15 Singlet-A 9.4205 131.61 0.0020 0.000 20 26 -0.18963 21 28 0.62713 25 28 0.11269 16 Singlet-A 9.6375 128.65 0.0022 0.000 20 26 0.62073 21 27 0.12150 21 28 0.21289 22 27 0.13217 17 Singlet-A 9.9727 124.32 0.0845 0.000 19 26 0.65811 20 28 0.19265 18 Singlet-A 10.1007 122.75 0.1469 0.000 18 26 0.48001 20 27 0.20177 22 29 -0.10451 23 28 -0.11829 24 29 0.18945 24 30 0.19605 25 29 -0.27273 25 30 0.12248 19 Singlet-A 10.1733 121.87 0.0093 0.000 18 26 -0.14927 21 27 -0.13120 23 29 0.14299 23 30 0.19996 24 28 -0.10381 24 29 0.44410 25 30 -0.36297 20 Singlet-A 10.2029 121.52 0.0411 0.000 18 26 0.40844 22 29 0.12178 23 29 -0.13031 24 30 -0.28469 25 29 0.24072 25 30 -0.29372 PT1647.500S Sat Apr 22 04:13:10 2023 -19.12278 -19.12270 -19.12269 -19.12264 -19.12251 -1.02308 -1.01392 -1.01389 -0.99861 -0.99845 -0.53507 -0.53151 -0.52996 -0.52898 -0.52842 -0.42630 -0.42322 -0.39719 -0.39171 -0.37632 -0.32761 -0.32432 -0.32273 -0.32002 -0.31856 0.01189 0.05029 0.05075 0.08972 0.09129 0.10593 0.12430 0.13324 0.14090 0.14359 0.15267 0.16347 0.17476 0.18296 0.19363 0.19615 0.21343 0.22388 0.23473 0.23874 0.25411 0.26317 0.27138 0.28936 0.29076 0.30070 0.31520 0.35193 0.39648 0.41544 0.48413 0.49279 0.50601 0.52382 0.53670 0.58543 0.58742 0.58844 0.63302 0.64243 0.89475 0.94913 0.95481 0.96768 0.97727 0.98177 1.01356 1.01727 1.02393 1.02680 1.07598 1.08359 1.09323 1.10127 1.10932 1.20841 1.23615 1.25755 1.27545 1.28859 1.30472 1.31049 1.32842 1.33809 1.35690 1.37999 1.38973 1.40961 1.41965 1.45282 1.58295 1.58626 1.61349 1.62421 1.62928 1.67140 1.68713 1.74848 1.79339 1.80744 2.01764 2.02194 2.03257 2.03567 2.04603 2.26240 2.30063 2.30326 2.34717 2.35429 2.55619 2.56537 2.57557 2.58325 2.59523 2.69672 2.70218 2.73448 2.76233 2.76603 3.06934 3.08070 3.09516 3.10465 3.11553 3.12612 3.13125 3.14336 3.16017 3.17348 3.29594 3.29742 3.31328 3.32919 3.33078 3.67164 3.67189 3.69730 3.72030 3.72244 3.88490 3.89093 3.90589 3.90835 3.91475 4.97314 4.98130 4.98902 5.00138 5.00705 5.37348 5.38831 5.38957 5.40958 5.41090 5.65059 5.65436 5.65779 5.66950 5.67236 49.86207 49.86867 49.90512 49.90559 49.92451 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 -0.757867 0.441824 0.317963 0.319818 -0.754291 0.439337 -0.753810 0.317313 0.318483 0.434663 -0.757372 0.432250 -0.762734 0.445549 0.318873 -0.00000 -0.9291 0.4993 1.7535 2.0463 -27.4008 -31.7863 -33.3524 -0.1245 2.8977 -16.4898 3.4457 -0.9398 -2.5059 -0.1245 2.8977 -16.4898 -11.4809 14.0055 2.5253 -12.3419 -3.0210 16.7991 6.6858 -2.3794 -2.1264 1.1333 -481.2216 -569.0016 -45.7497 3.9225 30.1416 -7.5245 -99.0771 2.1460 -21.0257 -163.6475 -109.7426 -88.4533 -46.4680 -1.4318 1.6624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951845 RMSD=5.255e-10 PG=C01 [X(H10O5)] 0 -0.4417679467 0.6737391131 2.1439479375 0 -0.7159379739 -0.1916477461 1.7590263299 0 -1.2537805744 1.191439618 2.2065096582 0 -2.0136117917 -1.9901853388 1.2134748147 0 -0.7686375497 -1.4903256702 -1.6514604667 0 -0.0861878993 -0.7923984545 -1.7888550673 0 1.0704241306 0.5144687912 -2.0137026446 0 1.9485653057 0.1548885593 -2.1896358552 0 -0.3889928689 -2.2921516764 -2.0314634498 0 1.1576369759 1.0017717466 -1.1612337751 0 -1.0890692348 -1.7604922897 1.0595024239 0 -0.9987547161 -1.6854407813 0.0807172001 0 1.2778801699 1.8610828272 0.3656815507 0 0.6460098171 1.4581465106 1.0072345476 0 0.9789999868 2.772071354 0.2558830717 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:-.4418,.6737,2.1439;-.7159,-.1916,1.759;-1.2538,1.1914,2.2065;-2.0136,-1.9902,1.2135;-.7686,-1.4903,-1.6515;-.0862,-.7924,-1.7889;1.0704,.5145,-2.0137;1.9486,.1549,-2.1896;-.389,-2.2922,-2.0315;1.1576,1.0018,-1.1612;-1.0891,-1.7605,1.0595;-.9988,-1.6854,.0807;1.2779,1.8611,.3657;.646,1.4581,1.0072;.979,2.7721,.2559; 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/ CONF17 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 25 202.7479063428 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) -0.0095994010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986016 0.000000 0.965035 1.549983 0.000000 3.230010 2.283927 3.418508 0.000000 4.381226 3.649762 4.723469 3.163491 0.000000 4.212236 3.653074 4.611055 3.763461 0.985757 0.000000 4.426980 4.233577 4.865224 5.118520 2.744552 1.759605 0.000000 4.976228 4.776149 5.536746 5.646357 3.221732 2.279956 0.965082 0.000000 5.121851 4.345897 5.553709 3.641455 0.965120 1.549132 3.163437 3.387802 0.000000 3.686452 3.669121 4.146397 4.964662 3.187696 2.271576 0.985786 1.549319 3.741563 0.000000 2.742354 1.757792 3.171223 0.965011 2.743171 3.171138 4.391292 4.842810 3.213540 4.196363 0.000000 3.183219 2.264536 3.586150 1.551111 1.758256 2.263980 3.675282 4.150664 2.280617 3.662455 0.985804 0.000000 2.743940 3.182833 3.200996 5.136627 4.414639 3.680173 2.741875 3.144927 5.076823 1.756230 4.381740 4.223991 0.000000 1.758031 2.267579 2.262432 4.359715 4.214662 3.663220 3.193230 3.689866 4.936563 2.274268 3.656893 3.666855 0.986513 0.000000 3.160122 3.730400 3.359859 5.705418 4.986003 4.245118 3.202522 3.710831 5.722737 2.274663 5.046469 4.879714 0.965031 1.549777 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:.3617,-2.2972,.0951;-.5132,-1.8592,-.0271;.3514,-2.6351,.999;-2.7291,-1.3688,.2289;-1.6328,1.5972,.3198;-.6754,1.7845,.1779;1.051,2.0747,0;1.2297,2.5124,-.8414;-2.097,2.179,-.2946;1.5075,1.2032,-.0609;-2.0315,-1.0335,-.3475;-1.9203,-.0863,-.098;2.2943,-.3646,-.1482;1.6121,-1.0686,-.0379;2.8936,-.4749,.6001; 2.0282537 2.0201029 1.0378256 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= 4.84D-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 -382.399135667835 -382.408695252438 -0.009559584603 -382.408738719118 -0.000043466680 -382.408747572659 -0.000008853540 -382.408752624525 -0.000005051866 -382.408752659348 -0.000000034824 -382.408752659352 -0.000000000004 -382.408752659504 -0.000000000152 -382.408752659510 -0.000000000005 -382.408752660 9 3.810405984869e+02 -1.310254106291e+03 3.440591443979e+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. PT423.600S Sat Apr 22 04:15:12 2023 -19.12256 -19.12251 -19.12249 -19.12244 -19.12232 -1.02212 -1.01292 -1.01289 -0.99755 -0.99739 -0.53398 -0.53041 -0.52885 -0.52794 -0.52736 -0.42640 -0.42333 -0.39747 -0.39195 -0.37674 -0.32788 -0.32459 -0.32291 -0.32035 -0.31890 0.01061 0.04855 0.04913 0.08808 0.08961 0.10434 0.12321 0.13239 0.14013 0.14219 0.15133 0.16204 0.17356 0.18161 0.19091 0.19346 0.21110 0.22043 0.23283 0.23672 0.25164 0.26049 0.26531 0.28696 0.28827 0.29517 0.30821 0.34091 0.38084 0.39885 0.46381 0.47671 0.48894 0.50091 0.51053 0.53311 0.55189 0.55579 0.57400 0.57785 0.58981 0.62038 0.63440 0.64670 0.65144 0.68253 0.70315 0.71890 0.74945 0.77441 0.79552 0.80761 0.81646 0.82144 0.83520 0.83990 0.85077 0.86199 0.86864 0.88440 0.89983 0.93520 0.94682 0.94885 0.96329 0.99244 1.01025 1.02678 1.03350 1.03711 1.05177 1.06748 1.08124 1.08640 1.10477 1.11161 1.13188 1.14237 1.15144 1.15971 1.19254 1.20743 1.21101 1.24422 1.25233 1.27263 1.28634 1.31143 1.32459 1.35190 1.38570 1.40249 1.46764 1.50196 1.50274 1.52571 1.54546 1.56059 1.56480 1.57883 1.60014 1.61812 1.64485 1.65969 1.74263 1.81853 1.84281 1.87349 1.92071 1.93788 2.18686 2.19457 2.23137 2.23509 2.24490 2.66239 2.68108 2.70348 2.72934 2.75430 2.78870 2.79565 2.81831 2.82753 2.86658 3.06101 3.09011 3.11119 3.12889 3.13297 3.15866 3.17258 3.20409 3.26100 3.27098 3.28515 3.29774 3.32462 3.36611 3.37740 3.38579 3.41272 3.44243 3.45573 3.46113 3.49209 3.50227 3.55437 3.57757 3.60577 3.77168 3.78878 3.80495 3.84352 3.84869 3.99583 4.00021 4.01296 4.03251 4.03609 4.11242 4.11574 4.16699 4.22702 4.24489 4.28681 4.30231 4.31359 4.34110 4.36945 4.62425 4.63067 4.64341 4.65350 4.66390 4.81443 4.83079 4.84596 4.85865 4.86939 5.04409 5.05185 5.06496 5.08604 5.09503 5.13480 5.13688 5.13959 5.14667 5.16394 5.25836 5.26631 5.27849 5.28760 5.29120 5.35919 5.36779 5.37327 5.41681 5.42711 5.43366 5.44946 5.45193 5.45438 5.45766 5.57534 5.57677 5.57969 5.58017 5.58486 5.63540 5.67600 5.67789 5.69080 5.69390 5.77477 5.78156 5.78819 5.90815 5.91383 6.91376 6.91620 6.97589 6.98030 6.98575 6.99784 7.00965 7.04313 7.05208 7.09394 14.38421 14.38638 14.38956 14.38988 14.39286 14.39791 14.40063 14.40375 14.40851 14.41127 14.42683 14.43132 14.43600 14.44980 14.45136 14.65638 14.65709 14.65989 14.66862 14.67102 15.06103 15.06229 15.06391 15.06508 15.06589 50.00046 50.00302 50.00696 50.01099 50.01665 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 -0.794468 0.500930 0.295371 0.298275 -0.796791 0.501632 -0.797771 0.296904 0.295685 0.501976 -0.799536 0.498891 -0.803869 0.506434 0.296338 -0.00000 -0.8825 0.4743 1.6609 1.9397 -27.2650 -31.4645 -33.0273 -0.1226 2.7506 -15.7871 3.3206 -0.8789 -2.4417 -0.1226 2.7506 -15.7871 -11.1077 13.5642 2.4185 -11.8918 -2.9429 16.2822 6.5126 -2.3287 -2.1998 1.0289 -480.6295 -565.4621 -44.8469 3.8502 28.8489 -7.4659 -95.6971 2.0141 -20.1893 -163.3437 -108.3007 -87.4612 -44.8856 -1.2221 1.6801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4087527 RMSD=1.374e-09 Dipole=-0.6683735,0.0221051,-0.3676487 Quadrupole=2.275196,4.9648377,-7.2400337,-1.8475567,-8.7304682,5.1095732 PG=C01 [X(H10O5)] 0 -0.4417679467 0.6737391131 2.1439479375 0 -0.7159379739 -0.1916477461 1.7590263299 0 -1.2537805744 1.191439618 2.2065096582 0 -2.0136117917 -1.9901853388 1.2134748147 0 -0.7686375497 -1.4903256702 -1.6514604667 0 -0.0861878993 -0.7923984545 -1.7888550673 0 1.0704241306 0.5144687912 -2.0137026446 0 1.9485653057 0.1548885593 -2.1896358552 0 -0.3889928689 -2.2921516764 -2.0314634498 0 1.1576369759 1.0017717466 -1.1612337751 0 -1.0890692348 -1.7604922897 1.0595024239 0 -0.9987547161 -1.6854407813 0.0807172001 0 1.2778801699 1.8610828272 0.3656815507 0 0.6460098171 1.4581465106 1.0072345476 0 0.9789999868 2.772071354 0.2558830717