Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF5 gas 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 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:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4412;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4752,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070870/Gau-104776.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070870/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF5 gas 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 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.958 0.9883 1.6651 1.6821 0.9889 0.9586 0.9892 0.9889 1.6679 0.9584 1.6687 0.9587 1.6703 0.9582 0.9888 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 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 106.1514 114.8842 111.1922 116.642 109.9868 105.1978 109.2819 105.507 112.3168 105.1414 108.6759 110.5561 112.5664 111.3573 105.5064 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 1 7 5 11 1 1 7 5 11 3 4 8 9 15 3 4 8 9 15 5 11 13 7 13 5 11 13 7 13 13 7 1 4 5 13 7 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3496 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 177.4743 177.444 177.3327 178.1432 177.9772 176.6047 181.5738 176.8135 181.5529 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 14 -24.9713 -143.5104 99.548 -18.9911 -109.8085 133.0983 129.0405 11.9473 14.1783 -102.7084 -110.8066 132.3067 113.8996 -4.368 -126.0368 115.6956 -3.3798 -124.999 -118.3909 119.9899 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 260 175 207.4646493809 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= 6.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00077 0.00290 0.00371 0.00570 0.01079 0.01202 0.01696 0.01943 0.02041 0.02064 0.02123 0.02308 0.02668 0.03521 0.03842 0.05924 0.06427 0.07448 0.07833 0.08027 0.08887 0.09211 0.09689 0.10600 0.11027 0.12196 0.14141 0.16100 0.48243 0.49231 0.49607 0.49775 0.50059 0.55795 0.55852 0.55939 0.55992 0.58130 -3.82709612e-08 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 1.81598 1.86223 3.25138 3.28389 1.86409 1.81564 1.86447 1.86440 3.25292 1.81677 3.25032 1.81660 3.24761 1.81628 1.86470 1.85705 2.08461 1.96901 2.18057 1.96665 1.85440 1.95249 1.84789 2.06674 1.85147 1.95569 2.07932 2.10668 1.94949 1.85456 3.02622 3.07036 3.06239 3.07620 3.05805 3.16595 3.12770 3.18956 3.12214 3.15799 0.03801 -2.23818 2.34144 0.06524 -2.03845 1.96781 2.05319 -0.22374 0.12844 -2.01820 -2.30355 1.83300 1.93433 -0.25638 -2.10357 1.98891 0.29785 -2.01074 -1.86312 2.11147 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00016 -0.00013 0.00003 -0.00001 -0.00001 0.00002 -0.00011 -0.00000 -0.00020 0.00001 -0.00014 0.00001 0.00003 -0.00003 -0.00045 0.00004 0.00003 0.00014 0.00005 -0.00012 0.00002 -0.00010 -0.00003 -0.00015 -0.00018 -0.00042 0.00020 -0.00001 -0.00002 0.00005 0.00005 -0.00015 -0.00014 -0.00001 -0.00008 0.00006 -0.00003 0.00015 0.00096 0.00068 0.00035 0.00006 -0.00098 -0.00059 -0.00059 -0.00020 0.00012 0.00031 -0.00007 0.00012 -0.00053 -0.00036 -0.00075 -0.00057 0.00033 0.00082 0.00067 0.00117 -0.00000 -0.00002 0.00013 0.00008 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00015 -0.00000 -0.00002 0.00004 -0.00003 0.00012 0.00018 -0.00006 -0.00001 -0.00020 -0.00001 0.00018 -0.00004 -0.00011 -0.00001 -0.00017 0.00004 -0.00004 0.00009 -0.00012 0.00024 0.00000 0.00004 0.00004 0.00019 0.00010 -0.00023 -0.00001 -0.00002 -0.00017 0.00010 -0.00005 0.00002 0.00011 -0.00006 0.00002 0.00002 0.00003 -0.00010 -0.00008 -0.00001 0.00008 0.00008 0.00017 -0.00015 0.00005 0.00001 0.00022 0.00000 -0.00002 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00012 -0.00001 -0.00015 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00047 0.00016 0.00021 0.00008 0.00004 -0.00032 0.00000 0.00007 -0.00007 -0.00026 -0.00019 -0.00058 0.00024 -0.00005 0.00006 -0.00007 0.00029 -0.00014 -0.00010 0.00003 0.00011 0.00016 -0.00026 0.00014 0.00095 0.00051 0.00045 0.00001 -0.00096 -0.00048 -0.00066 -0.00018 0.00014 0.00034 -0.00017 0.00004 -0.00054 -0.00028 -0.00066 -0.00040 0.00017 0.00088 0.00068 0.00139 1.81598 1.86221 3.25135 3.28385 1.86411 1.81564 1.86446 1.86442 3.25280 1.81677 3.25017 1.81661 3.24761 1.81629 1.86472 1.85706 2.08413 1.96917 2.18078 1.96673 1.85444 1.95217 1.84790 2.06682 1.85140 1.95542 2.07914 2.10610 1.94973 1.85451 3.02628 3.07029 3.06268 3.07605 3.05795 3.16598 3.12781 3.18972 3.12189 3.15812 0.03895 -2.23768 2.34189 0.06525 -2.03941 1.96733 2.05253 -0.22392 0.12857 -2.01785 -2.30372 1.83304 1.93378 -0.25667 -2.10423 1.98851 0.29803 -2.00986 -1.86243 2.11286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001740 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.912345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.961 0.9855 1.7206 1.7378 0.9864 0.9608 0.9866 0.9866 1.7214 0.9614 1.72 0.9613 1.7186 0.9611 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 106.4009 119.4391 112.816 124.9373 112.6808 106.2492 111.8695 105.8765 118.4158 106.0812 112.0527 119.1365 120.7041 111.6975 106.2586 -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 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 11 1 1 7 5 3 4 8 9 15 3 4 8 9 5 11 13 7 13 5 11 13 7 13 7 1 4 5 13 7 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3897 -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 = 0.0 175.9186 175.4622 176.2531 175.2134 181.3955 179.2043 182.7484 178.8855 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 2.1778 -128.2385 134.1544 3.7381 -116.7946 112.7473 117.639 -12.8191 7.359 -115.6342 -131.9835 105.0234 110.8287 -14.6896 -120.5255 113.9561 17.0657 -115.207 -106.7488 -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) -0.0099522769 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:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4413;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4751,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; 0.000000 0.958023 0.000000 0.988287 1.556045 0.000000 1.665120 2.243419 2.222411 0.000000 2.668750 3.085459 1.682112 3.570470 0.000000 3.211473 3.394064 2.279113 4.104156 0.958551 0.000000 4.291369 4.987577 3.569004 4.151708 2.655455 3.035913 0.000000 4.107054 4.843637 3.575413 3.597658 3.109461 3.549549 0.988937 0.000000 3.130741 3.709035 2.223858 3.602139 0.989215 1.547423 1.667852 2.202056 0.000000 4.802104 5.577791 4.091334 4.696980 3.165748 3.669605 0.958426 1.550287 2.216825 0.000000 2.652359 3.196365 3.137589 0.988921 4.305453 4.822416 4.335970 3.594681 4.151382 4.857410 0.000000 3.032256 3.621653 3.640061 1.546688 4.911236 5.531446 4.927092 4.175384 4.770599 5.308709 0.958656 0.000000 4.252283 4.985413 4.095968 3.110520 4.262899 4.740553 2.656786 1.668699 3.542593 3.052356 2.658630 3.138095 0.000000 4.853621 5.478302 4.717322 3.617151 4.841260 5.170585 3.164051 2.220356 4.125945 3.663106 3.053728 3.620180 0.958224 0.000000 3.523375 4.229046 3.559032 2.196796 4.101338 4.617715 3.141722 2.228050 3.574846 3.611907 1.670347 2.198541 0.988836 1.550040 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:1.4521,1.6967,-.1965;1.851,2.3129,.4191;.4748,1.8156,-.11;1.8867,.1047,.0251;-1.1915,1.9122,.0989;-1.5005,2.2302,.9488;-2.2144,-.5309,-.0921;-1.4726,-1.1819,-.0291;-1.598,1.0165,-.0062;-2.6393,-.7072,-.9329;2.1051,-.8571,.0979;2.6517,-1.0483,-.6661;-.1726,-2.2265,.0284;-.1676,-2.764,.8216;.6849,-1.7342,.0371; 2.1712843 2.1117230 1.0897529 -19.12603 -19.12477 -19.12473 -19.12425 -19.12366 -1.03204 -1.02125 -1.02057 -1.00256 -1.00167 -0.54650 -0.54072 -0.53952 -0.53875 -0.53619 -0.43778 -0.43557 -0.39307 -0.38982 -0.36306 -0.32858 -0.32426 -0.32330 -0.32262 -0.31679 0.00318 0.03550 0.03846 0.06659 0.06859 0.11084 0.12146 0.12889 0.13098 0.14561 0.15171 0.16455 0.17109 0.18121 0.19683 0.20206 0.21749 0.22904 0.23475 0.24352 0.25076 0.27294 0.28559 0.30094 0.30333 0.30613 0.32666 0.34401 0.36458 0.38289 0.47370 0.48538 0.48897 0.51049 0.52006 0.57397 0.58070 0.58317 0.63396 0.63956 0.87859 0.92753 0.93900 0.95720 0.95776 0.97858 1.02320 1.02684 1.03055 1.03283 1.08458 1.08875 1.09710 1.09946 1.10836 1.20454 1.24209 1.26236 1.27653 1.29353 1.30337 1.30937 1.32666 1.37291 1.37694 1.39021 1.39440 1.41341 1.43522 1.45862 1.56693 1.59125 1.60387 1.62330 1.62846 1.68666 1.76110 1.77021 1.78287 1.81577 2.01237 2.02142 2.02460 2.02820 2.03828 2.28301 2.31431 2.32093 2.34049 2.34489 2.51503 2.52865 2.54447 2.57062 2.59633 2.68789 2.69692 2.72549 2.75702 2.76430 3.09338 3.10383 3.11279 3.11425 3.12882 3.13496 3.14834 3.17405 3.19254 3.20608 3.29804 3.30759 3.31398 3.32501 3.33730 3.62899 3.66340 3.71175 3.73150 3.76651 3.88593 3.89869 3.90388 3.91736 3.92517 4.95546 4.97507 4.98137 4.98841 5.00232 5.35812 5.36192 5.40510 5.41065 5.43414 5.66556 5.67478 5.67492 5.68026 5.68472 49.86202 49.86314 49.91759 49.92002 49.93603 1-A. 0.3853 0.0926 1.0680 1.1392 -31.4960 -30.7679 -30.8156 1.2276 -0.0169 4.8321 -0.4695 0.2586 0.2109 1.2276 -0.0169 4.8321 7.4767 1.8210 1.1946 6.4527 1.8826 -15.4060 -5.3898 -1.4819 25.9090 2.2670 -532.7590 -509.1771 -38.4941 3.0749 5.2849 19.6033 2.8859 0.3705 5.5371 -166.4188 -85.2698 -83.2658 42.0240 -5.9368 -3.8844 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; 0.000000 0.960976 0.000000 0.985451 1.558643 0.000000 1.720556 2.347144 2.290499 0.000000 2.718844 3.172222 1.737762 3.650148 0.000000 3.382798 3.618155 2.419769 4.444390 0.960797 0.000000 4.385313 5.027969 3.688472 4.205768 2.706546 3.135092 0.000000 4.231462 4.894510 3.724403 3.684463 3.188305 3.741930 0.986599 0.000000 3.197412 3.761858 2.305537 3.676212 0.986635 1.557911 1.721369 2.280724 0.000000 5.033907 5.758782 4.339115 4.799540 3.286203 3.738352 0.961395 1.554547 2.337183 0.000000 2.705340 3.298683 3.198187 0.986435 4.360755 5.173317 4.345644 3.641010 4.196572 4.868055 0.000000 3.124143 3.779243 3.695118 1.556436 4.908991 5.784307 4.936610 4.255477 4.781483 5.324378 0.961304 0.000000 4.370442 5.011103 4.242366 3.182369 4.369118 5.035024 2.703912 1.719995 3.650046 3.111217 2.703048 3.292966 0.000000 4.914626 5.428305 4.843256 3.678883 5.011001 5.579797 3.318540 2.360162 4.306176 3.797071 3.129391 3.793916 0.961133 0.000000 3.659338 4.307217 3.716816 2.280241 4.219861 4.969811 3.178037 2.277503 3.683787 3.652898 1.718561 2.342287 0.986757 1.558372 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:-1.9743,1.1926,.0534;-2.5405,1.4388,.7898;-1.9574,.2075,.0327;-.4068,1.8896,-.0779;-1.7264,-1.5134,-.0376;-2.1532,-2.15,.5418;.9143,-2.1032,-.104;1.4531,-1.2889,.0371;-.7739,-1.7682,-.0737;1.282,-2.5303,-.8829;.517,2.2238,-.1676;.5357,2.7407,-.9778;2.2816,.2096,.2006;2.785,.4078,.995;1.6787,.9774,.0568; 2.0607614 2.0497416 1.0489738 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= 9.23D-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 1.51581832e-01 3.64393755e-02 4.20196419e-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 -0.002100141 0.000718729 -0.000648719 0.001079703 -0.001755173 0.003090978 0.001260158 -0.001071238 -0.000219168 -0.000149357 -0.001226294 0.000636979 -0.001471428 -0.001593964 0.000248750 0.003387753 -0.000187048 0.000759964 0.001306917 -0.000882871 0.001315705 -0.001092563 0.000949015 -0.000577258 0.000899477 0.000909196 -0.000779511 -0.000343807 -0.000316290 -0.003953632 0.000985787 0.001625138 -0.000737737 -0.003849133 -0.000546579 0.000685474 0.000687843 -0.001040296 -0.002033715 0.000162788 0.004014162 0.000609618 -0.000763999 0.000403512 0.001602271 0.004014162 0.001568568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845682575 -382.366846232850 -0.000000550275 -382.366846236946 -0.000000004096 -382.366846237993 -0.000000001047 -382.366846238475 -0.000000000482 -382.366846238477 -0.000000000001 -382.366846238 6 3.811495298293e+02 -1.312579205026e+03 3.451761942854e+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) PT4559.100S Sat Apr 22 00:47:13 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 -0.705508 0.264861 0.444757 0.428121 -0.697655 0.261064 -0.702748 0.436497 0.434097 0.265428 -0.687421 0.261706 -0.699253 0.264351 0.431702 -0.00000 -19.12473 -19.12352 -19.12320 -19.12297 -19.12243 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54002 -0.53801 -0.53411 -0.53264 -0.43302 -0.43026 -0.38867 -0.38669 -0.35901 -0.32627 -0.32200 -0.32098 -0.32024 -0.31514 0.00577 0.03652 0.03850 0.06570 0.06739 0.11453 0.12287 0.12707 0.12923 0.14401 0.14967 0.16047 0.17323 0.18711 0.20383 0.20597 0.21195 0.22815 0.23626 0.24392 0.24952 0.27610 0.28233 0.29029 0.29520 0.29892 0.30916 0.33134 0.34975 0.37108 0.48638 0.48944 0.49521 0.50914 0.51197 0.56616 0.59188 0.59493 0.62649 0.63239 0.89006 0.93781 0.94674 0.95733 0.97103 0.98634 1.02611 1.02944 1.03240 1.03754 1.07328 1.07701 1.07751 1.08359 1.11732 1.23737 1.25990 1.26924 1.28798 1.29390 1.29714 1.30114 1.32595 1.35635 1.35964 1.36703 1.39357 1.41455 1.42581 1.45411 1.54172 1.58421 1.59844 1.61282 1.61927 1.70228 1.74857 1.76197 1.77824 1.80646 2.01747 2.02398 2.02695 2.02766 2.03292 2.30703 2.30912 2.31526 2.31650 2.32618 2.46134 2.48999 2.49329 2.50094 2.50740 2.67780 2.68332 2.69999 2.73359 2.73800 3.10281 3.10877 3.11251 3.11666 3.12222 3.13688 3.14019 3.17808 3.18479 3.20350 3.29684 3.30655 3.31244 3.31408 3.32157 3.65157 3.68828 3.70625 3.72541 3.74764 3.88256 3.88854 3.89480 3.90737 3.91150 4.95054 4.97092 4.97525 4.97766 4.98762 5.37700 5.38170 5.38806 5.39312 5.40494 5.65040 5.65645 5.65977 5.67042 5.67566 49.85579 49.85919 49.90845 49.91063 49.92343 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 -0.700804 0.267184 0.436247 0.432381 -0.704417 0.270351 -0.694062 0.428899 0.430561 0.266175 -0.700075 0.268329 -0.701489 0.268940 0.431780 -0.00000 -8.40436179e-02 -4.84326360e-02 3.73406708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2136 -0.1231 0.9491 0.9806 -29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111 0.1454 0.0942 -0.2396 0.7059 -4.7651 -0.2111 -5.7847 -4.8709 0.3072 -5.0866 -2.0126 26.1705 4.3933 2.8029 -14.1776 4.8520 -528.5668 -531.8450 -39.7846 5.1599 -8.0705 10.2061 -15.9431 -2.8010 -0.3004 -162.5024 -83.0160 -81.0779 13.6219 -42.8357 -2.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668462 5.651E-9 7.544E-6 1.5593866,-3.0883752,1.5289886,-1.6081992,1.626691,-0.6992324 C01 [X(H10O5)] 0.2851507 0.1272673 0.2265695 0.000014837 -0.000000247 -0.000014890 -0.000005951 0.000004740 0.000002469 -0.000007987 -0.000003162 0.000003572 -0.000009690 0.000003200 0.000003220 0.000007863 -0.000001108 0.000017485 -0.000001434 -0.000000719 -0.000009435 0.000007049 -0.000014686 -0.000013090 0.000000921 -0.000001012 0.000014374 -0.000008935 0.000010983 -0.000001892 0.000000588 0.000008293 0.000000400 0.000003004 0.000004040 0.000007952 -0.000000253 -0.000003481 -0.000000198 -0.000009615 -0.000011322 -0.000004048 0.000008956 -0.000001131 -0.000001166 0.000000645 0.000005612 -0.000004754 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF5 gas 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; Optimization 5H2O-solo/ CONF5 gas 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/gas/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.961 0.9855 1.7206 1.7378 0.9864 0.9608 0.9866 0.9866 1.7214 0.9614 1.72 0.9613 1.7186 0.9611 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 106.4009 119.4391 112.816 124.9373 112.6808 106.2492 111.8695 105.8765 118.4158 106.0812 112.0527 119.1365 120.7041 111.6975 106.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 7 5 11 1 1 7 5 11 3 4 8 9 15 3 4 8 9 15 5 11 13 7 13 5 11 13 7 13 13 7 1 4 5 13 7 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9186 175.4622 176.2531 175.2134 181.3955 179.2043 182.7484 178.8855 180.9393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 14 2.1778 -128.2385 134.1544 3.7381 -116.7946 112.7473 117.639 -12.8191 7.359 -115.6342 -131.9835 105.0234 110.8287 -14.6896 -120.5255 113.9561 17.0657 -115.207 -106.7488 120.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00319 0.00417 0.00775 0.00837 0.01027 0.01212 0.01467 0.01587 0.01670 0.01778 0.02016 0.02108 0.02209 0.02359 0.02373 0.02390 0.02533 0.02651 0.02707 0.06907 0.07189 0.07222 0.07349 0.07867 0.43984 0.44117 0.45152 0.45826 0.46157 0.54210 0.54247 0.54305 0.54341 0.54420 Angle between quadratic step and forces= 55.71 degrees. 1 2 0.00093542 0.00000062 0.00000062 0.00000029 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 1.81598 1.86223 3.25138 3.28389 1.86409 1.81564 1.86447 1.86440 3.25292 1.81677 3.25032 1.81660 3.24761 1.81628 1.86470 1.85705 2.08461 1.96901 2.18057 1.96665 1.85440 1.95249 1.84789 2.06674 1.85147 1.95569 2.07932 2.10668 1.94949 1.85456 3.02622 3.07036 3.06239 3.07620 3.05805 3.16595 3.12770 3.18956 3.12214 3.15799 0.03801 -2.23818 2.34144 0.06524 -2.03845 1.96781 2.05319 -0.22374 0.12844 -2.01820 -2.30355 1.83300 1.93433 -0.25638 -2.10357 1.98891 0.29785 -2.01074 -1.86312 2.11147 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00011 -0.00001 -0.00002 0.00002 0.00003 -0.00028 -0.00001 -0.00017 0.00001 0.00024 0.00001 -0.00001 0.00000 -0.00068 0.00070 0.00139 0.00027 0.00005 -0.00095 -0.00004 0.00100 -0.00004 -0.00074 -0.00012 -0.00140 0.00071 -0.00009 -0.00012 -0.00013 0.00078 -0.00015 -0.00004 0.00001 0.00030 -0.00007 -0.00040 0.00029 0.00193 -0.00010 0.00157 -0.00046 0.00035 0.00098 0.00035 0.00098 -0.00034 -0.00030 -0.00250 -0.00245 0.00005 0.00054 0.00084 0.00132 -0.00113 0.00036 -0.00033 0.00116 0.00000 -0.00004 0.00007 -0.00011 -0.00001 -0.00002 0.00002 0.00003 -0.00028 -0.00001 -0.00017 0.00001 0.00024 0.00001 -0.00001 0.00000 -0.00068 0.00070 0.00139 0.00027 0.00005 -0.00095 -0.00004 0.00100 -0.00004 -0.00074 -0.00012 -0.00140 0.00071 -0.00009 -0.00012 -0.00013 0.00078 -0.00015 -0.00004 0.00001 0.00030 -0.00007 -0.00040 0.00029 0.00193 -0.00010 0.00157 -0.00046 0.00035 0.00098 0.00035 0.00098 -0.00034 -0.00030 -0.00250 -0.00245 0.00005 0.00054 0.00084 0.00132 -0.00113 0.00036 -0.00033 0.00116 1.81598 1.86220 3.25145 3.28379 1.86408 1.81563 1.86449 1.86444 3.25264 1.81677 3.25015 1.81661 3.24784 1.81629 1.86469 1.85705 2.08393 1.96972 2.18196 1.96692 1.85445 1.95154 1.84786 2.06774 1.85142 1.95495 2.07921 2.10529 1.95020 1.85447 3.02610 3.07023 3.06317 3.07604 3.05801 3.16596 3.12801 3.18949 3.12174 3.15828 0.03994 -2.23829 2.34301 0.06478 -2.03810 1.96880 2.05353 -0.22276 0.12809 -2.01850 -2.30604 1.83055 1.93438 -0.25585 -2.10273 1.99023 0.29673 -2.01038 -1.86345 2.11263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.002466 0.000936 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.645681e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8961297891 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) -0.0094951162 0.000000 0.960976 0.000000 0.985451 1.558643 0.000000 1.720556 2.347144 2.290499 0.000000 2.718844 3.172222 1.737762 3.650148 0.000000 3.382798 3.618155 2.419769 4.444390 0.960797 0.000000 4.385313 5.027969 3.688472 4.205768 2.706546 3.135092 0.000000 4.231462 4.894510 3.724403 3.684463 3.188305 3.741930 0.986599 0.000000 3.197412 3.761858 2.305537 3.676212 0.986635 1.557911 1.721369 2.280724 0.000000 5.033907 5.758782 4.339115 4.799540 3.286203 3.738352 0.961395 1.554547 2.337183 0.000000 2.705340 3.298683 3.198187 0.986435 4.360755 5.173317 4.345644 3.641010 4.196572 4.868055 0.000000 3.124143 3.779243 3.695118 1.556436 4.908991 5.784307 4.936610 4.255477 4.781483 5.324378 0.961304 0.000000 4.370442 5.011103 4.242366 3.182369 4.369118 5.035024 2.703912 1.719995 3.650046 3.111217 2.703048 3.292966 0.000000 4.914626 5.428305 4.843256 3.678883 5.011001 5.579797 3.318540 2.360162 4.306176 3.797071 3.129391 3.793916 0.961133 0.000000 3.659338 4.307217 3.716816 2.280241 4.219861 4.969811 3.178037 2.277503 3.683787 3.652898 1.718561 2.342287 0.986757 1.558372 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:-1.9743,1.1926,.0534;-2.5405,1.4388,.7898;-1.9574,.2075,.0327;-.4068,1.8896,-.0779;-1.7264,-1.5134,-.0376;-2.1532,-2.15,.5418;.9143,-2.1032,-.104;1.4531,-1.2889,.0371;-.7739,-1.7682,-.0737;1.282,-2.5303,-.8829;.517,2.2238,-.1676;.5357,2.7407,-.9778;2.2816,.2096,.2006;2.785,.4078,.995;1.6787,.9774,.0568; 2.0607614 2.0497416 1.0489738 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= 9.23D-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 -382.366846238478 -382.366846238 1 3.811495329188e+02 -1.312579193261e+03 3.451761794313e+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 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= 2.14D+01 1.08D+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= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.28D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.74D-05. 26 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.12D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 254 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.120 0.055 46.827 -0.639 0.079 37.306 51.469 0.174 51.269 -1.304 -0.068 46.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1667.200S Sat Apr 22 00:54:24 2023 -19.12473 -19.12352 -19.12320 -19.12297 -19.12243 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54002 -0.53801 -0.53411 -0.53264 -0.43302 -0.43026 -0.38867 -0.38669 -0.35901 -0.32627 -0.32200 -0.32098 -0.32024 -0.31514 0.00577 0.03652 0.03850 0.06570 0.06739 0.11453 0.12287 0.12707 0.12923 0.14401 0.14967 0.16047 0.17323 0.18711 0.20383 0.20597 0.21195 0.22815 0.23626 0.24392 0.24952 0.27610 0.28233 0.29029 0.29520 0.29892 0.30916 0.33134 0.34975 0.37108 0.48638 0.48944 0.49520 0.50914 0.51197 0.56616 0.59188 0.59493 0.62649 0.63239 0.89006 0.93781 0.94674 0.95733 0.97103 0.98634 1.02611 1.02944 1.03240 1.03754 1.07328 1.07701 1.07751 1.08359 1.11732 1.23737 1.25990 1.26924 1.28798 1.29390 1.29714 1.30114 1.32595 1.35635 1.35964 1.36703 1.39357 1.41455 1.42581 1.45411 1.54172 1.58421 1.59844 1.61282 1.61927 1.70228 1.74857 1.76197 1.77824 1.80646 2.01747 2.02398 2.02695 2.02766 2.03292 2.30703 2.30912 2.31526 2.31650 2.32618 2.46134 2.48999 2.49329 2.50094 2.50740 2.67780 2.68332 2.69999 2.73359 2.73800 3.10281 3.10877 3.11251 3.11666 3.12222 3.13688 3.14019 3.17808 3.18479 3.20350 3.29684 3.30655 3.31244 3.31408 3.32157 3.65157 3.68828 3.70625 3.72541 3.74764 3.88256 3.88854 3.89480 3.90737 3.91150 4.95054 4.97092 4.97525 4.97766 4.98762 5.37700 5.38170 5.38806 5.39312 5.40494 5.65040 5.65645 5.65977 5.67042 5.67566 49.85579 49.85919 49.90845 49.91063 49.92343 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 -0.700804 0.267184 0.436247 0.432382 -0.704417 0.270351 -0.694062 0.428899 0.430561 0.266174 -0.700075 0.268329 -0.701489 0.268940 0.431780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002627 -0.003505 0.001012 0.000635 -0.000769 -0.00000 -8.40438592e-02 -4.84326682e-02 3.73406903e-01 4.71202182e+01 5.50500081e-02 4.68272336e+01 -6.39272818e-01 7.85088418e-02 3.73062637e+01 -2.6659 -0.0012 -0.0012 0.0006 2.2299 3.1799 26.1203 46.9863 71.0239 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 26.1098 46.9853 71.0239 75.3018 184.9643 188.4528 202.5921 235.0004 246.4212 249.6727 274.9036 308.9673 313.2908 315.0947 429.3720 446.1533 473.1823 487.6951 557.7586 747.0355 835.4193 895.5862 919.8093 1027.1217 1641.3278 1651.8347 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0.168599 0.388212 9 0.143777e+01 0.157690 0.363095 10 0.142804e+01 0.154741 0.356303 11 0.136125e+01 0.133936 0.308400 12 0.129058e+01 0.110784 0.255089 13 0.128288e+01 0.108186 0.249107 14 0.127974e+01 0.107122 0.246658 15 0.114408e+01 0.058455 0.134597 16 0.113140e+01 0.053615 0.123452 17 0.111350e+01 0.046692 0.107512 18 0.110502e+01 0.043370 0.099864 19 0.107270e+01 0.030479 0.070181 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412308e+06 5.615222 12.929527 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2136 -0.1231 0.9491 0.9806 -29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111 0.1454 0.0942 -0.2396 0.7059 -4.7651 -0.2111 -5.7847 -4.8709 0.3072 -5.0866 -2.0125 26.1705 4.3933 2.8029 -14.1776 4.8520 -528.5667 -531.8450 -39.7846 5.1599 -8.0705 10.2061 -15.9431 -2.8010 -0.3004 -162.5024 -83.0160 -81.0779 13.6219 -42.8357 -2.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668462 1.942E-9 7.543E-6 0.123796 0.1363301 -382.2305162 -382.229572 -382.2814881 1.5593874,-3.0883757,1.5289883,-1.6081979,1.6266914,-0.6992323 C01 [X(H10O5)] 0.2851509 0.1272672 0.2265697 -0.7395524 0.1058252 0.233766 0.136413 -0.8096358 0.0587952 0.1911334 0.0552206 -0.7251533 0.2154706 0.037867 -0.0947369 0.0266014 0.3289412 -0.0041436 -0.0406703 -0.0088729 0.2519039 0.5391263 0.0000799 -0.3564813 -0.0204502 0.3041981 0.0152587 -0.3667855 0.0311603 0.6320167 0.5627932 -0.3657511 0.1170529 -0.3534817 0.5907466 -0.1154617 0.108642 -0.1288675 0.3525959 -0.5744714 0.100768 0.0752329 0.1538147 -0.8199584 0.113361 0.0654553 0.1181695 -0.9049129 0.1746518 -0.004729 0.0066627 -0.0568738 0.326492 0.0346445 0.0356077 0.0276258 0.2909985 -0.7174217 0.1297962 0.2098154 0.1459312 -0.9034559 0.0524272 0.1625042 0.0599456 -0.6829435 0.5742736 -0.2493767 -0.2430124 -0.2680972 0.5391794 0.1848467 -0.2528565 0.197014 0.3911238 0.2619581 -0.1352802 0.1188397 -0.1363134 0.6758032 -0.317623 0.1033032 -0.3221366 0.5710327 0.2787718 0.0262623 -0.101191 0.0338763 0.2943469 0.0138744 -0.0506253 -0.0108689 0.2263658 -0.7394505 0.1659145 0.0676013 0.2112615 -0.7561566 0.1590769 0.0743883 0.1699683 -0.8096227 0.2514117 -0.0419162 -0.0223187 -0.0978721 0.2310321 0.0208496 -0.0179786 0.0213926 0.3188308 -0.8434447 0.0529295 0.1714078 0.055671 -0.7483191 0.1547423 0.1595046 0.2025326 -0.7171198 0.3054627 -0.0047952 0.0314394 -0.0199918 0.2469858 -0.0508262 0.0233959 -0.1056431 0.2460914 0.4504211 0.1824057 -0.214078 0.1895109 0.4998005 -0.3198221 -0.1950183 -0.3066402 0.5587927 43.5600035|-3.4740935|43.6594086|-3.0142687|-3.2210081|44.0343034 0.000014826 -0.000000235 -0.000014911 -0.000005943 0.000004740 0.000002487 -0.000007987 -0.000003168 0.000003569 -0.000009679 0.000003195 0.000003223 0.000007847 -0.000001114 0.000017476 -0.000001418 -0.000000718 -0.000009428 0.000007011 -0.000014667 -0.000013075 0.000000959 -0.000001038 0.000014351 -0.000008935 0.000010989 -0.000001889 0.000000588 0.000008299 0.000000408 0.000003044 0.000004059 0.000007960 -0.000000290 -0.000003497 -0.000000209 -0.000009631 -0.000011353 -0.000004057 0.000008967 -0.000001100 -0.000001150 0.000000642 0.000005608 -0.000004755 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; 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 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF5 gas 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 25 203.8961297891 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) -0.0094951162 0.000000 0.960976 0.000000 0.985451 1.558643 0.000000 1.720556 2.347144 2.290499 0.000000 2.718844 3.172222 1.737762 3.650148 0.000000 3.382798 3.618155 2.419769 4.444390 0.960797 0.000000 4.385313 5.027969 3.688472 4.205768 2.706546 3.135092 0.000000 4.231462 4.894510 3.724403 3.684463 3.188305 3.741930 0.986599 0.000000 3.197412 3.761858 2.305537 3.676212 0.986635 1.557911 1.721369 2.280724 0.000000 5.033907 5.758782 4.339115 4.799540 3.286203 3.738352 0.961395 1.554547 2.337183 0.000000 2.705340 3.298683 3.198187 0.986435 4.360755 5.173317 4.345644 3.641010 4.196572 4.868055 0.000000 3.124143 3.779243 3.695118 1.556436 4.908991 5.784307 4.936610 4.255477 4.781483 5.324378 0.961304 0.000000 4.370442 5.011103 4.242366 3.182369 4.369118 5.035024 2.703912 1.719995 3.650046 3.111217 2.703048 3.292966 0.000000 4.914626 5.428305 4.843256 3.678883 5.011001 5.579797 3.318540 2.360162 4.306176 3.797071 3.129391 3.793916 0.961133 0.000000 3.659338 4.307217 3.716816 2.280241 4.219861 4.969811 3.178037 2.277503 3.683787 3.652898 1.718561 2.342287 0.986757 1.558372 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:-1.9743,1.1926,.0534;-2.5405,1.4388,.7898;-1.9574,.2075,.0327;-.4068,1.8896,-.0779;-1.7264,-1.5134,-.0376;-2.1532,-2.15,.5418;.9143,-2.1032,-.104;1.4531,-1.2889,.0371;-.7739,-1.7682,-.0737;1.282,-2.5303,-.8829;.517,2.2238,-.1676;.5357,2.7407,-.9778;2.2816,.2096,.2006;2.785,.4078,.995;1.6787,.9774,.0568; 2.0607614 2.0497416 1.0489738 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= 9.23D-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 -382.366846238482 -382.366846238 1 3.811495285502e+02 -1.312579191489e+03 3.451761820277e+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. PT35.800S Sat Apr 22 00:54:33 2023 -19.12473 -19.12352 -19.12320 -19.12297 -19.12243 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54002 -0.53801 -0.53411 -0.53264 -0.43302 -0.43026 -0.38867 -0.38669 -0.35901 -0.32627 -0.32200 -0.32098 -0.32024 -0.31514 0.00577 0.03652 0.03850 0.06570 0.06739 0.11453 0.12287 0.12707 0.12923 0.14401 0.14967 0.16047 0.17323 0.18711 0.20383 0.20597 0.21195 0.22815 0.23626 0.24392 0.24952 0.27610 0.28233 0.29029 0.29520 0.29892 0.30916 0.33134 0.34975 0.37108 0.48638 0.48944 0.49521 0.50914 0.51197 0.56616 0.59188 0.59493 0.62649 0.63239 0.89006 0.93781 0.94674 0.95733 0.97103 0.98634 1.02611 1.02944 1.03240 1.03754 1.07328 1.07701 1.07751 1.08359 1.11732 1.23737 1.25990 1.26924 1.28798 1.29390 1.29714 1.30114 1.32595 1.35635 1.35964 1.36703 1.39357 1.41455 1.42581 1.45411 1.54172 1.58421 1.59844 1.61282 1.61927 1.70228 1.74857 1.76197 1.77824 1.80646 2.01747 2.02398 2.02695 2.02766 2.03292 2.30703 2.30912 2.31526 2.31650 2.32618 2.46134 2.48999 2.49329 2.50094 2.50740 2.67780 2.68332 2.69999 2.73359 2.73800 3.10281 3.10877 3.11251 3.11666 3.12222 3.13688 3.14019 3.17808 3.18479 3.20350 3.29684 3.30655 3.31244 3.31408 3.32157 3.65157 3.68828 3.70625 3.72541 3.74764 3.88256 3.88854 3.89480 3.90737 3.91150 4.95054 4.97092 4.97525 4.97766 4.98762 5.37700 5.38170 5.38806 5.39312 5.40494 5.65040 5.65645 5.65977 5.67042 5.67566 49.85579 49.85919 49.90845 49.91063 49.92343 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 -0.700804 0.267184 0.436247 0.432381 -0.704417 0.270351 -0.694062 0.428899 0.430561 0.266175 -0.700075 0.268329 -0.701489 0.268940 0.431780 -0.00000 -0.2136 -0.1231 0.9491 0.9806 -29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111 0.1454 0.0942 -0.2396 0.7059 -4.7651 -0.2111 -5.7847 -4.8709 0.3072 -5.0866 -2.0126 26.1705 4.3933 2.8029 -14.1776 4.8520 -528.5668 -531.8450 -39.7846 5.1599 -8.0705 10.2061 -15.9431 -2.8010 -0.3004 -162.5024 -83.0160 -81.0779 13.6219 -42.8357 -2.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668462 RMSD=2.214e-09 Dipole=0.2851506,0.1272672,0.2265694 Quadrupole=1.5593857,-3.0883748,1.5289891,-1.6081989,1.6266917,-0.6992326 PG=C01 [X(H10O5)] 0 -0.3151187844 -1.459062582 1.7791718742 0 0.1061729664 -1.4982816155 2.6419865379 0 0.4019119476 -1.5781711933 1.1137445817 0 -1.3589923021 -0.1430056978 1.4068331694 0 1.5767733209 -1.637391624 -0.1653214186 0 2.5219215252 -1.7554359297 -0.0392587332 0 1.2266486456 0.4456452773 -1.857586032 0 0.551678794 1.0703507134 -1.5004626788 0 1.4745251713 -0.8978487893 -0.8103560479 0 0.9708931527 0.2746461197 -2.7684257748 0 -1.9244730569 0.6163822618 1.1300391333 0 -2.8037538407 0.2552556046 0.98665877 0 -0.701929199 2.0322993058 -0.8211223912 0 -0.5136276156 2.906619842 -0.4691526501 0 -1.1898419751 1.5485646977 -0.1128623786 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 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF5 gas 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 25 203.8961297891 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) -0.0094951162 0.000000 0.960976 0.000000 0.985451 1.558643 0.000000 1.720556 2.347144 2.290499 0.000000 2.718844 3.172222 1.737762 3.650148 0.000000 3.382798 3.618155 2.419769 4.444390 0.960797 0.000000 4.385313 5.027969 3.688472 4.205768 2.706546 3.135092 0.000000 4.231462 4.894510 3.724403 3.684463 3.188305 3.741930 0.986599 0.000000 3.197412 3.761858 2.305537 3.676212 0.986635 1.557911 1.721369 2.280724 0.000000 5.033907 5.758782 4.339115 4.799540 3.286203 3.738352 0.961395 1.554547 2.337183 0.000000 2.705340 3.298683 3.198187 0.986435 4.360755 5.173317 4.345644 3.641010 4.196572 4.868055 0.000000 3.124143 3.779243 3.695118 1.556436 4.908991 5.784307 4.936610 4.255477 4.781483 5.324378 0.961304 0.000000 4.370442 5.011103 4.242366 3.182369 4.369118 5.035024 2.703912 1.719995 3.650046 3.111217 2.703048 3.292966 0.000000 4.914626 5.428305 4.843256 3.678883 5.011001 5.579797 3.318540 2.360162 4.306176 3.797071 3.129391 3.793916 0.961133 0.000000 3.659338 4.307217 3.716816 2.280241 4.219861 4.969811 3.178037 2.277503 3.683787 3.652898 1.718561 2.342287 0.986757 1.558372 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:-1.9743,1.1926,.0534;-2.5405,1.4388,.7898;-1.9574,.2075,.0327;-.4068,1.8896,-.0779;-1.7264,-1.5134,-.0376;-2.1532,-2.15,.5418;.9143,-2.1032,-.104;1.4531,-1.2889,.0371;-.7739,-1.7682,-.0737;1.282,-2.5303,-.8829;.517,2.2238,-.1676;.5357,2.7407,-.9778;2.2816,.2096,.2006;2.785,.4078,.995;1.6787,.9774,.0568; 2.0607614 2.0497416 1.0489738 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= 9.23D-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 -382.366846238482 -382.366846238 1 3.811495285502e+02 -1.312579191489e+03 3.451761820277e+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 7.7128 160.75 0.0282 0.000 25 26 0.66336 25 27 -0.19136 -382.083405509 2 Singlet-A 7.8940 157.06 0.0345 0.000 23 26 0.18527 23 28 0.11210 24 26 0.61891 24 27 0.11757 24 28 0.12395 3 Singlet-A 7.9075 156.79 0.0679 0.000 22 28 -0.11345 23 26 0.62949 23 27 0.11638 24 26 -0.18801 4 Singlet-A 7.9188 156.57 0.0430 0.000 22 26 0.64664 22 27 0.14301 23 28 -0.12599 5 Singlet-A 8.0122 154.74 0.1102 0.000 21 26 0.63119 21 27 -0.17012 25 28 0.17605 25 30 0.10759 6 Singlet-A 8.6429 143.45 0.0019 0.000 21 30 -0.13627 25 26 0.22721 25 27 0.61314 25 28 -0.13653 7 Singlet-A 8.6870 142.72 0.0040 0.000 20 26 0.25880 21 26 -0.19570 21 27 -0.18026 22 27 -0.10359 23 27 0.11493 23 28 0.12584 24 28 0.10126 25 27 0.10563 25 28 0.46705 25 30 0.17318 8 Singlet-A 8.7553 141.61 0.0050 0.000 22 26 -0.13544 22 27 0.26924 22 29 -0.15111 23 27 -0.19210 23 29 0.11401 24 26 -0.20663 24 27 0.46315 24 29 -0.12590 25 28 0.12793 9 Singlet-A 8.7642 141.47 0.0049 0.000 21 26 0.16911 22 26 0.11406 22 27 -0.16254 23 27 0.22200 23 28 0.27493 24 26 -0.12517 24 27 0.18809 24 28 0.32598 24 29 0.12100 24 30 -0.14417 25 28 -0.22919 25 30 -0.11655 10 Singlet-A 8.7936 140.99 0.0042 0.000 22 26 0.12657 22 28 0.34488 22 29 -0.15678 23 26 0.21337 23 27 -0.19535 23 28 0.34846 23 29 -0.18729 24 28 -0.24026 25 28 -0.10084 11 Singlet-A 8.9147 139.08 0.0045 0.000 20 26 0.28182 21 28 0.10142 22 27 0.19632 22 28 0.17075 23 27 0.42801 23 28 -0.17470 24 27 0.20253 24 28 -0.21749 25 28 -0.10882 12 Singlet-A 8.9336 138.78 0.0230 0.000 20 26 0.17962 21 27 -0.27874 22 27 0.39088 23 27 -0.10088 24 27 -0.27797 24 28 0.24544 25 28 -0.21596 13 Singlet-A 8.9541 138.47 0.0050 0.000 20 26 -0.13783 21 27 0.34385 22 27 0.33554 23 27 0.23259 23 28 0.27327 24 27 -0.21489 25 28 0.19822 14 Singlet-A 8.9750 138.14 0.0039 0.000 20 26 0.13725 21 27 0.30069 22 28 0.36559 23 27 -0.16595 23 28 -0.23486 24 28 0.34472 15 Singlet-A 9.0266 137.35 0.0131 0.000 20 26 0.39091 21 27 0.19522 21 28 0.30503 22 28 -0.34244 23 27 -0.18018 24 28 -0.10926 16 Singlet-A 9.0739 136.64 0.0080 0.000 20 26 -0.30269 21 27 -0.11561 21 28 0.56340 21 30 0.11129 25 27 0.12706 17 Singlet-A 9.4635 131.01 0.0157 0.000 20 27 -0.12848 21 27 0.24464 24 29 -0.14221 25 28 -0.15531 25 29 0.16404 25 30 0.53864 18 Singlet-A 9.4962 130.56 0.0016 0.000 22 27 0.17744 22 29 0.23324 22 30 -0.11661 23 27 -0.10732 23 29 -0.29640 24 27 0.14210 24 29 0.40684 24 30 -0.17968 25 29 0.10354 25 30 0.17552 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 0.13353 20 28 0.12703 22 28 0.19910 22 29 0.34727 22 30 0.10686 23 28 0.12321 23 29 0.42109 24 28 -0.14654 24 30 -0.20988 20 Singlet-A 9.5463 129.88 0.0019 0.000 22 29 0.39046 22 30 -0.17640 23 28 0.20152 23 30 0.31356 24 27 0.13419 24 28 0.10286 24 29 -0.15384 24 30 0.28265 25 29 -0.12911 PT1670.400S Sat Apr 22 01:01:33 2023 -19.12473 -19.12352 -19.12320 -19.12297 -19.12243 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54002 -0.53801 -0.53411 -0.53264 -0.43302 -0.43026 -0.38867 -0.38669 -0.35901 -0.32627 -0.32200 -0.32098 -0.32024 -0.31514 0.00577 0.03652 0.03850 0.06570 0.06739 0.11453 0.12287 0.12707 0.12923 0.14401 0.14967 0.16047 0.17323 0.18711 0.20383 0.20597 0.21195 0.22815 0.23626 0.24392 0.24952 0.27610 0.28233 0.29029 0.29520 0.29892 0.30916 0.33134 0.34975 0.37108 0.48638 0.48944 0.49521 0.50914 0.51197 0.56616 0.59188 0.59493 0.62649 0.63239 0.89006 0.93781 0.94674 0.95733 0.97103 0.98634 1.02611 1.02944 1.03240 1.03754 1.07328 1.07701 1.07751 1.08359 1.11732 1.23737 1.25990 1.26924 1.28798 1.29390 1.29714 1.30114 1.32595 1.35635 1.35964 1.36703 1.39357 1.41455 1.42581 1.45411 1.54172 1.58421 1.59844 1.61282 1.61927 1.70228 1.74857 1.76197 1.77824 1.80646 2.01747 2.02398 2.02695 2.02766 2.03292 2.30703 2.30912 2.31526 2.31650 2.32618 2.46134 2.48999 2.49329 2.50094 2.50740 2.67780 2.68332 2.69999 2.73359 2.73800 3.10281 3.10877 3.11251 3.11666 3.12222 3.13688 3.14019 3.17808 3.18479 3.20350 3.29684 3.30655 3.31244 3.31408 3.32157 3.65157 3.68828 3.70625 3.72541 3.74764 3.88256 3.88854 3.89480 3.90737 3.91150 4.95054 4.97092 4.97525 4.97766 4.98762 5.37700 5.38170 5.38806 5.39312 5.40494 5.65040 5.65645 5.65977 5.67042 5.67566 49.85579 49.85919 49.90845 49.91063 49.92343 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 -0.700804 0.267184 0.436247 0.432381 -0.704417 0.270351 -0.694062 0.428899 0.430561 0.266175 -0.700075 0.268329 -0.701489 0.268940 0.431780 -0.00000 -0.2136 -0.1231 0.9491 0.9806 -29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111 0.1454 0.0942 -0.2396 0.7059 -4.7651 -0.2111 -5.7847 -4.8709 0.3072 -5.0866 -2.0126 26.1705 4.3933 2.8029 -14.1776 4.8520 -528.5668 -531.8450 -39.7846 5.1599 -8.0705 10.2061 -15.9431 -2.8010 -0.3004 -162.5024 -83.0160 -81.0779 13.6219 -42.8357 -2.3426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668462 RMSD=2.214e-09 PG=C01 [X(H10O5)] 0 -0.3151187844 -1.459062582 1.7791718742 0 0.1061729664 -1.4982816155 2.6419865379 0 0.4019119476 -1.5781711933 1.1137445817 0 -1.3589923021 -0.1430056978 1.4068331694 0 1.5767733209 -1.637391624 -0.1653214186 0 2.5219215252 -1.7554359297 -0.0392587332 0 1.2266486456 0.4456452773 -1.857586032 0 0.551678794 1.0703507134 -1.5004626788 0 1.4745251713 -0.8978487893 -0.8103560479 0 0.9708931527 0.2746461197 -2.7684257748 0 -1.9244730569 0.6163822618 1.1300391333 0 -2.8037538407 0.2552556046 0.98665877 0 -0.701929199 2.0322993058 -0.8211223912 0 -0.5136276156 2.906619842 -0.4691526501 0 -1.1898419751 1.5485646977 -0.1128623786 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 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:-.3151,-1.4591,1.7792;.1062,-1.4983,2.642;.4019,-1.5782,1.1137;-1.359,-.143,1.4068;1.5768,-1.6374,-.1653;2.5219,-1.7554,-.0393;1.2266,.4456,-1.8576;.5517,1.0704,-1.5005;1.4745,-.8978,-.8104;.9709,.2746,-2.7684;-1.9245,.6164,1.13;-2.8038,.2553,.9867;-.7019,2.0323,-.8211;-.5136,2.9066,-.4692;-1.1898,1.5486,-.1129; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF5 gas 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 25 203.8961297891 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) -0.0094951162 0.000000 0.960976 0.000000 0.985451 1.558643 0.000000 1.720556 2.347144 2.290499 0.000000 2.718844 3.172222 1.737762 3.650148 0.000000 3.382798 3.618155 2.419769 4.444390 0.960797 0.000000 4.385313 5.027969 3.688472 4.205768 2.706546 3.135092 0.000000 4.231462 4.894510 3.724403 3.684463 3.188305 3.741930 0.986599 0.000000 3.197412 3.761858 2.305537 3.676212 0.986635 1.557911 1.721369 2.280724 0.000000 5.033907 5.758782 4.339115 4.799540 3.286203 3.738352 0.961395 1.554547 2.337183 0.000000 2.705340 3.298683 3.198187 0.986435 4.360755 5.173317 4.345644 3.641010 4.196572 4.868055 0.000000 3.124143 3.779243 3.695118 1.556436 4.908991 5.784307 4.936610 4.255477 4.781483 5.324378 0.961304 0.000000 4.370442 5.011103 4.242366 3.182369 4.369118 5.035024 2.703912 1.719995 3.650046 3.111217 2.703048 3.292966 0.000000 4.914626 5.428305 4.843256 3.678883 5.011001 5.579797 3.318540 2.360162 4.306176 3.797071 3.129391 3.793916 0.961133 0.000000 3.659338 4.307217 3.716816 2.280241 4.219861 4.969811 3.178037 2.277503 3.683787 3.652898 1.718561 2.342287 0.986757 1.558372 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:-1.9743,1.1926,.0534;-2.5405,1.4388,.7898;-1.9574,.2075,.0327;-.4068,1.8896,-.0779;-1.7264,-1.5134,-.0376;-2.1532,-2.15,.5418;.9143,-2.1032,-.104;1.4531,-1.2889,.0371;-.7739,-1.7682,-.0737;1.282,-2.5303,-.8829;.517,2.2238,-.1676;.5357,2.7407,-.9778;2.2816,.2096,.2006;2.785,.4078,.995;1.6787,.9774,.0568; 2.0607614 2.0497416 1.0489738 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= 6.06D-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 -382.370956267599 -382.382452426503 -0.011496158904 -382.382520079858 -0.000067653355 -382.382554242250 -0.000034162392 -382.382564358200 -0.000010115950 -382.382564417157 -0.000000058957 -382.382564419200 -0.000000002043 -382.382564420102 -0.000000000902 -382.382564420149 -0.000000000047 -382.382564420 9 3.811080483593e+02 -1.312612035255e+03 3.452347878027e+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. PT362.500S Sat Apr 22 01:03:20 2023 -19.12413 -19.12294 -19.12255 -19.12235 -19.12173 -1.02391 -1.01488 -1.01402 -0.99908 -0.99810 -0.54308 -0.53814 -0.53614 -0.53237 -0.53083 -0.43273 -0.42993 -0.38862 -0.38663 -0.35938 -0.32616 -0.32184 -0.32105 -0.32033 -0.31526 0.00474 0.03536 0.03736 0.06432 0.06644 0.11422 0.12352 0.12678 0.12869 0.14261 0.14848 0.15937 0.17191 0.18593 0.20078 0.20379 0.20688 0.22550 0.23483 0.24215 0.24762 0.26875 0.27468 0.28805 0.29222 0.29557 0.30367 0.32423 0.34388 0.36318 0.46510 0.47210 0.47606 0.48982 0.49313 0.52527 0.55832 0.56115 0.57557 0.58713 0.58817 0.60650 0.61490 0.63702 0.66202 0.69576 0.69992 0.71486 0.76713 0.77958 0.79011 0.80244 0.81245 0.82028 0.83667 0.84840 0.85240 0.86796 0.86937 0.89057 0.91285 0.93195 0.94124 0.94480 0.95483 1.00176 1.01379 1.02849 1.03444 1.05367 1.07911 1.08694 1.10032 1.11668 1.12238 1.13230 1.13416 1.14606 1.14957 1.15915 1.18196 1.19147 1.19490 1.20486 1.25037 1.26653 1.28127 1.29565 1.30728 1.33228 1.36175 1.38449 1.44092 1.47849 1.48652 1.49641 1.52013 1.55889 1.56645 1.57943 1.59029 1.60525 1.65043 1.67726 1.70524 1.75746 1.80614 1.86791 1.88378 1.89401 2.16718 2.17538 2.18643 2.20777 2.21321 2.67865 2.69723 2.70334 2.72684 2.75069 2.76640 2.77241 2.83147 2.83887 2.87686 3.02827 3.11164 3.13194 3.14139 3.15222 3.16325 3.16454 3.20543 3.28505 3.29028 3.31391 3.32711 3.33022 3.33726 3.35458 3.38856 3.40925 3.41777 3.42289 3.43058 3.51531 3.51621 3.53378 3.53925 3.54919 3.75836 3.77081 3.79321 3.79855 3.82589 3.98120 3.99226 3.99658 4.01407 4.01767 4.12247 4.14725 4.18784 4.21222 4.25657 4.27609 4.28230 4.30552 4.31868 4.35142 4.63179 4.63967 4.64722 4.64956 4.65443 4.81228 4.82333 4.84402 4.84517 4.87803 5.08268 5.08845 5.10280 5.11065 5.11252 5.12203 5.14723 5.17537 5.19156 5.20059 5.25207 5.25683 5.26517 5.26846 5.27811 5.37988 5.38832 5.39052 5.41790 5.42857 5.46590 5.48155 5.48625 5.50183 5.50799 5.54544 5.57839 5.58257 5.58698 5.59173 5.59648 5.61929 5.62916 5.70360 5.70688 5.78199 5.78418 5.79843 5.85685 5.86817 6.92339 6.93108 6.97552 6.99136 7.00287 7.00372 7.00867 7.04751 7.06269 7.09055 14.36686 14.37183 14.37503 14.37957 14.38085 14.39239 14.40579 14.40953 14.41966 14.42407 14.43659 14.43867 14.44686 14.45345 14.46903 14.65410 14.65645 14.65775 14.66416 14.66991 15.06355 15.06556 15.06737 15.06922 15.07797 49.98991 49.99944 50.01266 50.01719 50.01855 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 -0.695685 0.226185 0.466746 0.481384 -0.697424 0.225499 -0.709738 0.478691 0.474478 0.231043 -0.712267 0.231038 -0.710524 0.229777 0.480794 -0.00000 -0.1992 -0.1065 0.8705 0.8993 -29.4065 -29.4612 -29.9348 0.6585 -4.4822 -0.2090 0.1943 0.1396 -0.3340 0.6585 -4.4822 -0.2090 -5.5288 -4.6685 0.2509 -4.8717 -1.9148 25.0186 4.2599 2.7499 -13.5623 4.7276 -526.6807 -529.6256 -39.3666 4.9020 -7.3625 9.9223 -15.7789 -2.5800 -0.2554 -162.2722 -82.5614 -80.7006 13.3693 -41.5398 -2.3571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825644 RMSD=3.473e-09 Dipole=0.2600348,0.1159702,0.2100664 Quadrupole=1.4671897,-2.9007195,1.4335298,-1.547583,1.4886023,-0.7025934 PG=C01 [X(H10O5)] 0 -0.3151187844 -1.459062582 1.7791718742 0 0.1061729664 -1.4982816155 2.6419865379 0 0.4019119476 -1.5781711933 1.1137445817 0 -1.3589923021 -0.1430056978 1.4068331694 0 1.5767733209 -1.637391624 -0.1653214186 0 2.5219215252 -1.7554359297 -0.0392587332 0 1.2266486456 0.4456452773 -1.857586032 0 0.551678794 1.0703507134 -1.5004626788 0 1.4745251713 -0.8978487893 -0.8103560479 0 0.9708931527 0.2746461197 -2.7684257748 0 -1.9244730569 0.6163822618 1.1300391333 0 -2.8037538407 0.2552556046 0.98665877 0 -0.701929199 2.0322993058 -0.8211223912 0 -0.5136276156 2.906619842 -0.4691526501 0 -1.1898419751 1.5485646977 -0.1128623786