Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF4 gas EM64L-G16RevC.01 21-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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2138,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070867/Gau-95987.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070867/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF4/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/ CONF4 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 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.9582 0.9888 1.6673 1.6709 0.9584 0.9576 0.9888 1.6796 0.9575 0.988 1.6656 1.668 0.9885 0.9583 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 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 105.5244 112.9604 110.6339 105.1776 116.7596 109.6806 106.1221 115.1627 111.1804 111.1485 109.3565 105.1949 112.3397 110.0693 105.4792 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 5 7 1 1 5 5 7 1 3 9 10 12 15 3 9 10 12 15 11 13 7 11 13 11 13 7 11 13 5 4 1 13 7 5 4 1 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8822 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 178.0436 176.1811 177.6997 177.3814 181.7761 183.571 177.8888 183.4543 181.8932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 10 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 13 13 13 13 11 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 4 -120.1742 124.0061 118.2262 2.4065 -113.515 126.0994 4.5781 -115.8074 23.8636 -100.9104 142.1742 17.4002 -131.158 111.3868 103.8839 -13.5713 -131.7476 110.1231 -10.4149 -128.5442 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 260 175 207.4821200703 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= 6.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 27 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00096 0.00259 0.00354 0.00545 0.01041 0.01256 0.01455 0.01705 0.01935 0.02078 0.02269 0.02582 0.02884 0.03488 0.03574 0.06009 0.06349 0.06808 0.07845 0.07935 0.08671 0.09338 0.09518 0.10095 0.11607 0.12447 0.14491 0.16052 0.48155 0.48475 0.49741 0.49846 0.51545 0.55857 0.55947 0.56034 0.56041 0.59209 -1.63146245e-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 1.81629 1.86468 3.25042 3.24798 1.81662 1.81564 1.86449 3.28401 1.81599 1.86219 3.25163 3.25285 1.86408 1.81677 1.86440 1.85451 2.10621 1.94972 1.85441 2.18206 1.96645 1.85703 2.08402 1.96948 2.07914 1.95546 1.85139 2.06688 1.95193 1.84785 3.05788 3.08105 3.02625 3.07011 3.06286 3.15811 3.17289 3.16591 3.15532 3.18959 -2.11249 2.01022 1.86267 -0.29781 -1.93315 2.10493 0.25742 -1.98769 -0.03825 -2.34125 2.23937 -0.06363 -1.83310 2.30383 2.01624 -0.13001 -1.96857 2.03816 0.22282 -2.05363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 0.00013 -0.00006 -0.00008 0.00006 0.00003 0.00015 0.00004 0.00001 0.00005 -0.00000 -0.00072 0.00010 0.00006 0.00011 0.00006 0.00273 -0.00102 0.00017 0.00092 -0.00014 0.00015 0.00268 0.00051 0.00130 0.00059 -0.00010 0.00020 0.00094 -0.00007 0.00017 -0.00036 -0.00040 0.00023 0.00055 -0.00007 0.00065 0.00090 0.00005 0.00073 0.00806 0.00645 0.00506 0.00345 -0.00333 -0.00401 -0.00146 -0.00214 0.00668 0.00211 0.00801 0.00344 0.00066 -0.00032 -0.00040 -0.00137 -0.00769 -0.00982 -0.00431 -0.00645 -0.00001 -0.00011 -0.00005 0.00000 -0.00006 -0.00003 -0.00015 -0.00002 -0.00001 -0.00005 -0.00005 0.00068 -0.00010 -0.00006 -0.00009 -0.00007 -0.00304 0.00110 -0.00015 -0.00108 0.00010 -0.00014 -0.00245 -0.00035 -0.00140 -0.00082 0.00010 0.00016 -0.00103 0.00009 -0.00016 0.00039 0.00025 -0.00008 -0.00045 0.00004 -0.00065 -0.00084 -0.00003 -0.00074 -0.00850 -0.00659 -0.00516 -0.00325 0.00333 0.00357 0.00129 0.00153 -0.00597 -0.00189 -0.00751 -0.00342 -0.00051 0.00021 0.00079 0.00151 0.00705 0.00945 0.00416 0.00657 0.00000 0.00002 -0.00011 -0.00008 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00005 -0.00004 -0.00000 0.00000 0.00002 -0.00001 -0.00031 0.00008 0.00002 -0.00016 -0.00003 0.00004 0.00023 0.00017 -0.00010 -0.00023 0.00000 0.00036 -0.00008 0.00002 0.00001 0.00003 -0.00015 0.00015 0.00010 -0.00002 -0.00000 0.00006 0.00002 -0.00001 -0.00045 -0.00014 -0.00010 0.00020 0.00000 -0.00044 -0.00018 -0.00062 0.00071 0.00023 0.00050 0.00002 0.00015 -0.00011 0.00039 0.00014 -0.00063 -0.00037 -0.00015 0.00012 1.81629 1.86469 3.25031 3.24791 1.81662 1.81564 1.86449 3.28402 1.81598 1.86220 3.25158 3.25282 1.86408 1.81678 1.86443 1.85451 2.10590 1.94981 1.85443 2.18190 1.96642 1.85707 2.08425 1.96965 2.07904 1.95523 1.85139 2.06723 1.95185 1.84787 3.05790 3.08108 3.02610 3.07026 3.06296 3.15809 3.17289 3.16597 3.15534 3.18959 -2.11294 2.01007 1.86257 -0.29761 -1.93315 2.10449 0.25724 -1.98830 -0.03754 -2.34102 2.23987 -0.06360 -1.83295 2.30373 2.01663 -0.12988 -1.96921 2.03780 0.22266 -2.05352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.000694 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.872084e-09 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 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.9611 0.9867 1.72 1.7188 0.9613 0.9608 0.9866 1.7378 0.961 0.9854 1.7207 1.7213 0.9864 0.9614 0.9866 -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 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 106.2559 120.6772 111.711 106.2497 125.0227 112.6694 106.3999 119.4053 112.8428 119.1259 112.0393 106.0766 118.4234 111.8372 105.8741 -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 5 5 7 1 1 5 5 7 3 9 10 12 15 3 9 10 12 11 13 7 11 13 11 13 7 11 5 4 1 13 7 5 4 1 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2039 -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 = 0.0 176.5311 173.3912 175.9042 175.489 180.9461 181.7932 181.3931 180.7866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 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 13 13 13 13 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 -121.0368 115.1769 106.7233 -17.063 -110.7613 120.6036 14.749 -113.8861 -2.1915 -134.1435 128.3065 -3.6455 -105.0289 131.9999 115.5221 -7.4491 -112.7909 116.7781 12.7664 -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) -0.0099493270 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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2137,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; 0.000000 0.958242 0.000000 0.988761 1.550180 0.000000 3.147600 3.628975 2.205903 0.000000 4.284915 4.864199 4.117217 4.904723 0.000000 4.765587 5.198345 4.640030 5.534756 0.957644 0.000000 4.273189 4.866134 3.541422 3.031791 2.665794 3.209464 0.000000 4.998247 5.480882 4.241771 3.624690 3.081890 3.389913 0.957474 0.000000 3.557022 4.142896 3.580078 4.755893 0.988793 1.546163 3.122476 3.697673 0.000000 4.120515 4.736574 3.579560 3.638402 1.679602 2.277401 0.987994 1.555073 2.217521 0.000000 2.658965 3.053756 1.670925 0.958383 4.302004 4.829962 2.652479 3.199131 4.136434 3.138209 0.000000 3.118723 3.620693 2.205475 1.546712 3.565945 4.108110 1.665566 2.246553 3.586878 2.222464 0.988530 0.000000 2.655193 3.168960 3.129834 4.907561 2.655253 3.033427 4.282302 4.971658 1.668022 3.563550 4.310515 4.129000 0.000000 3.048420 3.665238 3.599275 5.291633 3.165839 3.664113 4.802776 5.572666 2.217121 4.093062 4.833877 4.679616 0.958251 0.000000 1.667330 2.223675 2.218006 4.164813 3.121402 3.560594 4.110082 4.838574 2.211816 3.583435 3.576097 3.584567 0.988848 1.549791 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:.2355,-2.2367,.0341;.2365,-2.7697,.8304;-.6331,-1.7643,.0329;-2.6155,-1.1101,-.6799;1.139,1.9516,.0853;1.45,2.2841,.9278;-1.4979,1.6633,-.1792;-1.9058,2.2607,.4482;1.562,1.0634,-.0146;-.5238,1.8109,-.1051;-2.0702,-.9133,.0833;-1.88,.0548,.0231;2.214,-.4701,-.0882;2.6496,-.6409,-.9244;1.4967,-1.1474,-.021; 2.1534120 2.1297839 1.0890882 -19.12569 -19.12477 -19.12460 -19.12409 -19.12359 -1.03206 -1.02122 -1.02066 -1.00259 -1.00172 -0.54665 -0.54104 -0.53931 -0.53868 -0.53630 -0.43793 -0.43565 -0.39301 -0.38967 -0.36281 -0.32854 -0.32413 -0.32334 -0.32259 -0.31672 0.00336 0.03557 0.03865 0.06664 0.06888 0.11089 0.12145 0.12901 0.13097 0.14539 0.15190 0.16462 0.17127 0.18166 0.19717 0.20229 0.21767 0.22876 0.23498 0.24368 0.25070 0.27306 0.28551 0.30121 0.30355 0.30653 0.32619 0.34299 0.36450 0.38290 0.47407 0.48585 0.48919 0.51102 0.51990 0.57490 0.58108 0.58258 0.63436 0.63945 0.87799 0.92870 0.93787 0.95679 0.95777 0.97823 1.02349 1.02744 1.03035 1.03314 1.08460 1.08835 1.09650 1.09870 1.10920 1.20532 1.24244 1.26263 1.27708 1.29334 1.30350 1.30913 1.32687 1.37246 1.37716 1.38940 1.39457 1.41336 1.43608 1.45890 1.56722 1.59070 1.60457 1.62318 1.62941 1.68715 1.76201 1.76984 1.78342 1.81602 2.01407 2.02259 2.02527 2.02943 2.03886 2.28395 2.31646 2.31988 2.34038 2.34325 2.51567 2.52674 2.54492 2.56692 2.59150 2.68768 2.69622 2.72353 2.75607 2.76318 3.09429 3.10500 3.11394 3.11476 3.12961 3.13604 3.14923 3.17595 3.19348 3.20725 3.29895 3.30914 3.31473 3.32499 3.33685 3.62957 3.66447 3.71178 3.73133 3.76629 3.88692 3.89837 3.90417 3.91787 3.92533 4.95534 4.97458 4.98052 4.98795 5.00216 5.35782 5.36132 5.40613 5.41051 5.43536 5.66670 5.67550 5.67626 5.68081 5.68644 49.86217 49.86360 49.91834 49.92012 49.93606 1-A. -0.3672 0.0827 1.0912 1.1543 -31.3545 -30.8979 -30.7618 -1.1264 -0.1367 4.8439 -0.3498 0.1069 0.2429 -1.1264 -0.1367 4.8439 -7.1602 1.5475 1.1481 -5.9832 1.9030 -14.9500 4.9701 -1.4489 26.1382 -3.3577 -527.1880 -516.4997 -38.1202 -3.4752 -8.6288 -17.5177 3.6186 -0.4850 5.2315 -165.9649 -84.5079 -83.3971 41.6519 7.9267 3.5674 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; 0.000000 0.961139 0.000000 0.986745 1.558339 0.000000 3.293063 3.794115 2.342365 0.000000 4.368842 5.009962 4.220064 4.909967 0.000000 5.034806 5.578777 4.970213 5.785605 0.960796 0.000000 4.369927 4.913832 3.659096 3.124322 2.718884 3.383751 0.000000 5.010586 5.427421 4.306886 3.779018 3.172224 3.619323 0.960978 0.000000 3.649804 4.305311 3.683983 4.782171 0.986645 1.557923 3.197305 3.761943 0.000000 4.241898 4.842318 3.716715 3.695631 1.737821 2.420667 0.985429 1.558616 2.305464 0.000000 2.703222 3.129477 1.718758 0.961315 4.361538 5.174490 2.705461 3.298411 4.197268 3.198587 0.000000 3.182301 3.678643 2.280258 1.556396 3.650873 4.445662 1.720690 2.346909 3.676821 2.290925 0.986431 0.000000 2.703990 3.318262 3.178418 4.937070 2.706526 3.134945 4.385183 5.028165 1.721336 3.688381 4.346354 4.206331 0.000000 3.111058 3.796851 3.652769 5.324038 3.286321 3.738356 5.033136 5.758408 2.337236 4.338586 4.868075 4.799381 0.961395 0.000000 1.720050 2.359935 2.277707 4.255650 3.187870 3.741484 4.230878 4.894145 2.280305 3.723837 3.641387 3.684591 0.986600 1.554523 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:-2.2851,.1626,.201;-2.7918,.35,.9959;-1.6984,.9428,.0571;-.5923,2.7296,-.9776;1.7571,-1.4778,-.0367;2.1966,-2.1062,.5422;1.9492,1.2328,.0528;2.5103,1.491,.789;.81,-1.752,-.0736;1.9526,.2476,.0326;-.5627,2.2133,-.1673;.3677,1.8981,-.078;-.8708,-2.1217,-.1048;-1.2296,-2.5553,-.8842;-1.4259,-1.3184,.0367; 2.0601479 2.0501342 1.0489361 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= 9.22D-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 -1.44482043e-01 3.25220887e-02 4.29318095e-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 0.002224068 -0.000148955 0.000448524 -0.002570946 0.002513040 0.001777000 -0.001694974 -0.000416529 -0.000543520 -0.001688400 -0.003625363 0.001009199 0.000244495 -0.002901083 -0.000103375 0.000928476 0.003327569 -0.002707700 -0.000750525 -0.001579944 0.002218790 -0.001207495 -0.000109641 -0.004065189 0.000397433 0.001375315 0.000974702 0.001432285 0.000520664 -0.001001873 -0.000198551 0.002067620 0.001165104 0.000298532 -0.000916373 -0.001273337 0.000144329 0.000629102 -0.002096093 0.003063018 -0.000444986 0.002765457 -0.000621744 -0.000290437 0.001432311 0.004065189 0.001728499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366832002673 -382.366847031551 -0.000015028878 -382.366847158415 -0.000000126864 -382.366847167648 -0.000000009233 -382.366847173770 -0.000000006122 -382.366847173964 -0.000000000193 -382.366847173972 -0.000000000008 -382.366847174 7 3.811494520581e+02 -1.312571146690e+03 3.451721172028e+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) PT5233.700S Sat Apr 22 00:20:01 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 -0.698701 0.264599 0.431655 0.262176 -0.697377 0.261217 -0.705703 0.264554 0.434024 0.444750 -0.689790 0.429840 -0.703682 0.265250 0.437188 -0.00000 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00576 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20595 0.21197 0.22818 0.23624 0.24392 0.24949 0.27610 0.28233 0.29025 0.29517 0.29892 0.30922 0.33131 0.34972 0.37107 0.48633 0.48942 0.49525 0.50914 0.51198 0.56619 0.59187 0.59495 0.62649 0.63238 0.89006 0.93779 0.94680 0.95734 0.97105 0.98635 1.02611 1.02945 1.03235 1.03752 1.07330 1.07698 1.07749 1.08360 1.11733 1.23746 1.25986 1.26923 1.28789 1.29383 1.29712 1.30113 1.32593 1.35630 1.35965 1.36701 1.39363 1.41447 1.42579 1.45412 1.54174 1.58421 1.59836 1.61280 1.61931 1.70225 1.74855 1.76191 1.77825 1.80643 2.01743 2.02393 2.02695 2.02764 2.03295 2.30694 2.30903 2.31525 2.31651 2.32641 2.46103 2.49009 2.49343 2.50102 2.50747 2.67776 2.68335 2.70000 2.73358 2.73801 3.10276 3.10879 3.11244 3.11661 3.12220 3.13680 3.14022 3.17812 3.18470 3.20344 3.29683 3.30655 3.31246 3.31409 3.32161 3.65151 3.68829 3.70624 3.72542 3.74762 3.88258 3.88854 3.89479 3.90737 3.91149 4.95050 4.97091 4.97528 4.97768 4.98760 5.37707 5.38171 5.38808 5.39313 5.40489 5.65038 5.65642 5.65970 5.67033 5.67570 49.85578 49.85919 49.90845 49.91061 49.92342 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 -0.701445 0.268925 0.431749 0.268315 -0.704494 0.270428 -0.700784 0.267167 0.430543 0.436278 -0.700016 0.432318 -0.694055 0.266194 0.428877 0.00000 8.50990119e-02 -4.63804640e-02 3.72727162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2163 -0.1179 0.9474 0.9789 -29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133 0.1665 0.0650 -0.2315 -0.7043 4.7657 -0.1133 5.9345 -4.5353 0.3045 5.1319 -2.0953 26.3367 -4.4700 2.6929 -14.3609 -4.0124 -528.1639 -532.8466 -39.7823 -5.9294 7.2814 -9.3347 -13.3223 2.7916 -0.2294 -162.3228 -83.0815 -80.9807 11.9938 43.6754 2.3074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668472 6.565E-9 5.053E-6 -0.6797732,-1.6781067,2.3578799,1.2032551,0.8170141,-2.5149727 C01 [X(H10O5)] -0.1211779 0.3004976 -0.2081722 0.000001710 -0.000011261 -0.000001466 0.000006557 0.000003207 -0.000001794 -0.000000070 0.000002688 -0.000003253 -0.000001849 0.000006198 -0.000000726 -0.000002034 0.000002770 0.000007504 -0.000003105 -0.000005999 0.000002797 -0.000002315 0.000004622 0.000007609 0.000000069 -0.000001403 0.000001495 -0.000003166 0.000005481 -0.000004063 0.000001175 -0.000002233 -0.000009682 -0.000001664 -0.000009470 -0.000002600 0.000002760 0.000006211 0.000005601 0.000009939 -0.000010411 -0.000006553 -0.000002715 0.000006451 0.000004331 -0.000005293 0.000003147 0.000000800 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF4 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; Optimization 5H2O-solo/ CONF4 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/CONF4/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 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.9611 0.9867 1.72 1.7188 0.9613 0.9608 0.9866 1.7378 0.961 0.9854 1.7207 1.7213 0.9864 0.9614 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 106.2559 120.6772 111.711 106.2497 125.0227 112.6694 106.3999 119.4053 112.8428 119.1259 112.0393 106.0766 118.4234 111.8372 105.8741 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 5 7 1 1 5 5 7 1 3 9 10 12 15 3 9 10 12 15 11 13 7 11 13 11 13 7 11 13 5 4 1 13 7 5 4 1 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2039 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 176.5311 173.3912 175.9042 175.489 180.9461 181.7932 181.3931 180.7866 182.7502 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 10 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 13 13 13 13 11 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 4 -121.0368 115.1769 106.7233 -17.063 -110.7613 120.6036 14.749 -113.8861 -2.1915 -134.1435 128.3065 -3.6455 -105.0289 131.9999 115.5221 -7.4491 -112.7909 116.7781 12.7664 -117.6646 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 0.00061 0.00120 0.00166 0.00260 0.00320 0.00418 0.00776 0.00837 0.01028 0.01212 0.01467 0.01584 0.01682 0.01777 0.02021 0.02108 0.02211 0.02361 0.02374 0.02391 0.02534 0.02651 0.02708 0.06909 0.07188 0.07222 0.07349 0.07868 0.43985 0.44119 0.45154 0.45827 0.46161 0.54208 0.54245 0.54303 0.54340 0.54421 Angle between quadratic step and forces= 68.23 degrees. 1 2 0.00099460 0.00000071 0.00000056 0.00000009 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 1.81629 1.86468 3.25042 3.24798 1.81662 1.81564 1.86449 3.28401 1.81599 1.86219 3.25163 3.25285 1.86408 1.81677 1.86440 1.85451 2.10621 1.94972 1.85441 2.18206 1.96645 1.85703 2.08402 1.96948 2.07914 1.95546 1.85139 2.06688 1.95193 1.84785 3.05788 3.08105 3.02625 3.07011 3.06286 3.15811 3.17289 3.16591 3.15532 3.18959 -2.11249 2.01022 1.86267 -0.29781 -1.93315 2.10493 0.25742 -1.98769 -0.03825 -2.34125 2.23937 -0.06363 -1.83310 2.30383 2.01624 -0.13001 -1.96857 2.03816 0.22282 -2.05363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00031 -0.00020 -0.00001 -0.00001 -0.00000 -0.00017 -0.00000 0.00001 -0.00024 -0.00023 0.00000 -0.00001 0.00004 -0.00004 -0.00102 0.00046 0.00002 -0.00018 0.00037 0.00003 0.00000 0.00031 -0.00005 -0.00049 0.00002 0.00084 -0.00031 0.00002 0.00017 -0.00020 -0.00023 0.00022 0.00023 0.00012 0.00002 -0.00008 0.00002 -0.00026 0.00013 0.00054 0.00116 0.00157 -0.00114 -0.00217 -0.00164 -0.00266 -0.00024 -0.00047 0.00004 -0.00018 0.00191 0.00150 0.00180 0.00139 -0.00137 -0.00102 -0.00096 -0.00061 0.00000 0.00002 -0.00031 -0.00020 -0.00001 -0.00001 -0.00000 -0.00017 -0.00000 0.00001 -0.00024 -0.00023 0.00000 -0.00001 0.00004 -0.00004 -0.00102 0.00046 0.00002 -0.00018 0.00037 0.00003 0.00000 0.00031 -0.00005 -0.00049 0.00002 0.00084 -0.00031 0.00002 0.00017 -0.00020 -0.00023 0.00022 0.00023 0.00012 0.00002 -0.00008 0.00002 -0.00026 0.00013 0.00054 0.00116 0.00157 -0.00114 -0.00217 -0.00164 -0.00266 -0.00024 -0.00047 0.00004 -0.00018 0.00191 0.00150 0.00180 0.00139 -0.00137 -0.00102 -0.00096 -0.00061 1.81629 1.86470 3.25011 3.24778 1.81661 1.81563 1.86449 3.28384 1.81598 1.86220 3.25139 3.25262 1.86409 1.81677 1.86444 1.85447 2.10519 1.95019 1.85443 2.18188 1.96682 1.85706 2.08402 1.96979 2.07909 1.95497 1.85140 2.06771 1.95162 1.84788 3.05805 3.08085 3.02601 3.07032 3.06309 3.15823 3.17291 3.16583 3.15534 3.18933 -2.11236 2.01075 1.86384 -0.29623 -1.93429 2.10276 0.25578 -1.99035 -0.03849 -2.34171 2.23941 -0.06381 -1.83119 2.30533 2.01805 -0.12862 -1.96994 2.03714 0.22185 -2.05425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000004 0.004758 0.000995 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.233098e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8922250678 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) -0.0094948125 0.000000 0.961139 0.000000 0.986745 1.558339 0.000000 3.293063 3.794115 2.342365 0.000000 4.368842 5.009962 4.220064 4.909967 0.000000 5.034806 5.578777 4.970213 5.785605 0.960796 0.000000 4.369927 4.913832 3.659096 3.124322 2.718884 3.383751 0.000000 5.010586 5.427421 4.306886 3.779018 3.172224 3.619323 0.960978 0.000000 3.649804 4.305311 3.683983 4.782171 0.986645 1.557923 3.197305 3.761943 0.000000 4.241898 4.842318 3.716715 3.695631 1.737821 2.420667 0.985429 1.558616 2.305464 0.000000 2.703222 3.129477 1.718758 0.961315 4.361538 5.174490 2.705461 3.298411 4.197268 3.198587 0.000000 3.182301 3.678643 2.280258 1.556396 3.650873 4.445662 1.720690 2.346909 3.676821 2.290925 0.986431 0.000000 2.703990 3.318262 3.178418 4.937070 2.706526 3.134945 4.385183 5.028165 1.721336 3.688381 4.346354 4.206331 0.000000 3.111058 3.796851 3.652769 5.324038 3.286321 3.738356 5.033136 5.758408 2.337236 4.338586 4.868075 4.799381 0.961395 0.000000 1.720050 2.359935 2.277707 4.255650 3.187870 3.741484 4.230878 4.894145 2.280305 3.723837 3.641387 3.684591 0.986600 1.554523 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:-2.2851,.1626,.201;-2.7918,.35,.9959;-1.6984,.9428,.0571;-.5923,2.7296,-.9776;1.7571,-1.4778,-.0367;2.1966,-2.1062,.5422;1.9492,1.2328,.0528;2.5103,1.491,.789;.81,-1.752,-.0736;1.9526,.2476,.0326;-.5627,2.2133,-.1673;.3677,1.8981,-.078;-.8708,-2.1217,-.1048;-1.2296,-2.5553,-.8842;-1.4259,-1.3184,.0367; 2.0601479 2.0501342 1.0489361 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= 9.22D-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 -382.366847173975 -382.366847174 1 3.811494526130e+02 -1.312571154239e+03 3.451721241971e+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 1.34D-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 1.75D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.11D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 251 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. 47.118 -0.050 46.826 0.638 0.091 37.308 51.471 -0.171 51.263 1.307 -0.043 46.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1568.800S Sat Apr 22 00:30:11 2023 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00576 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20595 0.21197 0.22818 0.23624 0.24392 0.24949 0.27610 0.28233 0.29025 0.29517 0.29892 0.30922 0.33131 0.34972 0.37107 0.48633 0.48942 0.49525 0.50914 0.51198 0.56619 0.59187 0.59495 0.62649 0.63238 0.89006 0.93779 0.94680 0.95734 0.97105 0.98635 1.02611 1.02945 1.03235 1.03752 1.07330 1.07698 1.07749 1.08360 1.11733 1.23746 1.25986 1.26923 1.28789 1.29383 1.29712 1.30113 1.32593 1.35630 1.35965 1.36701 1.39363 1.41447 1.42579 1.45412 1.54174 1.58421 1.59836 1.61280 1.61931 1.70225 1.74855 1.76191 1.77825 1.80643 2.01743 2.02393 2.02695 2.02764 2.03295 2.30694 2.30903 2.31525 2.31651 2.32641 2.46103 2.49009 2.49343 2.50102 2.50747 2.67776 2.68335 2.70000 2.73358 2.73801 3.10276 3.10879 3.11244 3.11661 3.12220 3.13680 3.14022 3.17812 3.18470 3.20344 3.29683 3.30655 3.31246 3.31409 3.32161 3.65151 3.68829 3.70624 3.72542 3.74762 3.88258 3.88854 3.89479 3.90737 3.91149 4.95050 4.97091 4.97528 4.97768 4.98760 5.37707 5.38171 5.38808 5.39313 5.40489 5.65038 5.65642 5.65970 5.67033 5.67570 49.85578 49.85919 49.90845 49.91061 49.92342 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 -0.701445 0.268925 0.431749 0.268316 -0.704494 0.270428 -0.700784 0.267167 0.430543 0.436278 -0.700016 0.432318 -0.694055 0.266194 0.428877 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000771 -0.003524 0.002661 0.000618 0.001016 -0.00000 8.50990344e-02 -4.63803538e-02 3.72727007e-01 4.71183714e+01 -5.03648485e-02 4.68262672e+01 6.38084366e-01 9.09559565e-02 3.73078689e+01 -0.0006 -0.0004 0.0010 0.0828 3.7980 4.5279 26.2568 47.0798 71.0136 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 26.2444 47.0790 71.0135 75.3770 184.8819 188.4355 202.6290 234.9206 246.4028 249.6897 275.1350 309.0481 313.2608 315.1246 429.4775 446.1187 473.2600 487.8414 557.7415 747.1984 835.3533 895.6189 920.0377 1027.1142 1641.3900 1651.9000 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0.471812 8 0.147461e+01 0.168678 0.388395 9 0.143783e+01 0.157707 0.363134 10 0.142799e+01 0.154725 0.356268 11 0.136070e+01 0.133761 0.307997 12 0.129043e+01 0.110735 0.254976 13 0.128293e+01 0.108204 0.249148 14 0.127969e+01 0.107105 0.246618 15 0.114399e+01 0.058423 0.134524 16 0.113142e+01 0.053624 0.123474 17 0.111346e+01 0.046673 0.107469 18 0.110494e+01 0.043338 0.099790 19 0.107271e+01 0.030482 0.070187 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412338e+06 5.615253 12.929598 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2163 -0.1179 0.9474 0.9789 -29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133 0.1665 0.0650 -0.2315 -0.7043 4.7657 -0.1133 5.9345 -4.5353 0.3045 5.1319 -2.0953 26.3367 -4.4700 2.6929 -14.3609 -4.0124 -528.1639 -532.8465 -39.7823 -5.9294 7.2814 -9.3347 -13.3223 2.7916 -0.2294 -162.3228 -83.0815 -80.9807 11.9938 43.6754 2.3074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668472 2.138E-9 5.055E-6 0.1238002 0.1363331 -382.2305141 -382.2295699 -382.2814778 -0.6797732,-1.6781085,2.3578817,1.2032558,0.8170136,-2.5149716 C01 [X(H10O5)] -0.1211779 0.3004974 -0.2081722 -0.7241923 -0.2237785 0.0365658 -0.2074831 -0.7637113 -0.1139558 0.0818699 -0.1245512 -0.820789 0.182304 0.0585494 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0.8245586 -0.8811081 -0.0931477 0.1322957 -0.106126 -0.65691 -0.1789132 0.1664669 -0.1440825 -0.7658075 0.2880841 0.0206753 0.0045335 0.0441079 0.3147671 0.057449 -0.0457204 0.0450405 0.1966489 0.8804614 0.1322065 -0.2330387 0.1191412 0.3155306 -0.003599 -0.2171521 -0.0167053 0.3085937 44.5546009|3.8348491|40.3855415|-1.4686775|2.3331825|46.312365 0.000001714 -0.000011239 -0.000001446 0.000006572 0.000003200 -0.000001800 -0.000000079 0.000002674 -0.000003270 -0.000001847 0.000006211 -0.000000724 -0.000002023 0.000002799 0.000007484 -0.000003118 -0.000006027 0.000002821 -0.000002336 0.000004611 0.000007591 0.000000073 -0.000001407 0.000001513 -0.000003164 0.000005478 -0.000004069 0.000001188 -0.000002221 -0.000009680 -0.000001685 -0.000009480 -0.000002573 0.000002779 0.000006212 0.000005573 0.000009983 -0.000010387 -0.000006575 -0.000002703 0.000006447 0.000004333 -0.000005356 0.000003130 0.000000822 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; 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/ CONF4 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 25 203.8922250678 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) -0.0094948125 0.000000 0.961139 0.000000 0.986745 1.558339 0.000000 3.293063 3.794115 2.342365 0.000000 4.368842 5.009962 4.220064 4.909967 0.000000 5.034806 5.578777 4.970213 5.785605 0.960796 0.000000 4.369927 4.913832 3.659096 3.124322 2.718884 3.383751 0.000000 5.010586 5.427421 4.306886 3.779018 3.172224 3.619323 0.960978 0.000000 3.649804 4.305311 3.683983 4.782171 0.986645 1.557923 3.197305 3.761943 0.000000 4.241898 4.842318 3.716715 3.695631 1.737821 2.420667 0.985429 1.558616 2.305464 0.000000 2.703222 3.129477 1.718758 0.961315 4.361538 5.174490 2.705461 3.298411 4.197268 3.198587 0.000000 3.182301 3.678643 2.280258 1.556396 3.650873 4.445662 1.720690 2.346909 3.676821 2.290925 0.986431 0.000000 2.703990 3.318262 3.178418 4.937070 2.706526 3.134945 4.385183 5.028165 1.721336 3.688381 4.346354 4.206331 0.000000 3.111058 3.796851 3.652769 5.324038 3.286321 3.738356 5.033136 5.758408 2.337236 4.338586 4.868075 4.799381 0.961395 0.000000 1.720050 2.359935 2.277707 4.255650 3.187870 3.741484 4.230878 4.894145 2.280305 3.723837 3.641387 3.684591 0.986600 1.554523 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:-2.2851,.1626,.201;-2.7918,.35,.9959;-1.6984,.9428,.0571;-.5923,2.7296,-.9776;1.7571,-1.4778,-.0367;2.1966,-2.1062,.5422;1.9492,1.2328,.0528;2.5103,1.491,.789;.81,-1.752,-.0736;1.9526,.2476,.0326;-.5627,2.2133,-.1673;.3677,1.8981,-.078;-.8708,-2.1217,-.1048;-1.2296,-2.5553,-.8842;-1.4259,-1.3184,.0367; 2.0601479 2.0501342 1.0489361 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= 9.22D-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 -382.366847173973 -382.366847174 1 3.811494514997e+02 -1.312571154458e+03 3.451721255286e+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. PT41.200S Sat Apr 22 00:30:24 2023 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00576 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20595 0.21197 0.22818 0.23624 0.24392 0.24949 0.27610 0.28233 0.29025 0.29517 0.29892 0.30922 0.33131 0.34972 0.37107 0.48633 0.48942 0.49525 0.50914 0.51198 0.56619 0.59187 0.59495 0.62649 0.63238 0.89006 0.93779 0.94680 0.95734 0.97105 0.98635 1.02611 1.02945 1.03235 1.03752 1.07330 1.07698 1.07749 1.08360 1.11733 1.23746 1.25986 1.26923 1.28789 1.29383 1.29712 1.30113 1.32593 1.35630 1.35965 1.36701 1.39363 1.41447 1.42579 1.45412 1.54174 1.58421 1.59836 1.61280 1.61931 1.70225 1.74855 1.76191 1.77825 1.80643 2.01743 2.02393 2.02695 2.02764 2.03295 2.30694 2.30903 2.31525 2.31651 2.32641 2.46103 2.49009 2.49343 2.50102 2.50747 2.67776 2.68335 2.70000 2.73358 2.73801 3.10276 3.10879 3.11244 3.11661 3.12220 3.13680 3.14021 3.17812 3.18470 3.20344 3.29683 3.30655 3.31246 3.31409 3.32161 3.65151 3.68829 3.70624 3.72542 3.74762 3.88258 3.88854 3.89479 3.90737 3.91149 4.95050 4.97091 4.97528 4.97768 4.98760 5.37707 5.38171 5.38808 5.39313 5.40489 5.65038 5.65642 5.65970 5.67033 5.67570 49.85578 49.85919 49.90845 49.91061 49.92342 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 -0.701445 0.268925 0.431749 0.268315 -0.704494 0.270428 -0.700784 0.267167 0.430543 0.436278 -0.700016 0.432318 -0.694055 0.266194 0.428877 -0.00000 0.2163 -0.1179 0.9474 0.9789 -29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133 0.1665 0.0650 -0.2315 -0.7043 4.7657 -0.1133 5.9345 -4.5353 0.3045 5.1320 -2.0953 26.3367 -4.4700 2.6929 -14.3609 -4.0124 -528.1639 -532.8466 -39.7823 -5.9294 7.2814 -9.3347 -13.3223 2.7916 -0.2294 -162.3228 -83.0815 -80.9807 11.9938 43.6754 2.3074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668472 RMSD=2.303e-09 Dipole=-0.1211779,0.3004978,-0.2081723 Quadrupole=-0.6797728,-1.6781069,2.3578797,1.2032566,0.8170136,-2.5149725 PG=C01 [X(H10O5)] 0 -0.8054467394 0.6700156243 2.0488371106 0 -1.4697553401 1.3407583636 2.2293522465 0 -1.2514365042 -0.0206492995 1.5031805569 0 -1.98808343 -2.1032592468 0.7242322554 0 1.6588949107 0.2822911881 -1.5377308421 0 2.0124234894 0.9657674334 -2.1130625832 0 -0.6187644953 -1.1528881732 -1.9183319542 0 -1.0581870036 -0.8520804066 -2.7182703078 0 1.6804063197 0.6526429947 -0.623484747 0 0.2206892681 -0.6409488117 -1.8527160307 0 -1.9392442686 -1.1853708593 0.4427688052 0 -1.4942436437 -1.1929031564 -0.4375517947 0 1.603499697 1.2745971827 0.9797168918 0 2.2599333915 0.9793670886 1.6170664632 0 0.7260854002 1.104609549 1.3976009399 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; 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/ CONF4 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 25 203.8922250678 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) -0.0094948125 0.000000 0.961139 0.000000 0.986745 1.558339 0.000000 3.293063 3.794115 2.342365 0.000000 4.368842 5.009962 4.220064 4.909967 0.000000 5.034806 5.578777 4.970213 5.785605 0.960796 0.000000 4.369927 4.913832 3.659096 3.124322 2.718884 3.383751 0.000000 5.010586 5.427421 4.306886 3.779018 3.172224 3.619323 0.960978 0.000000 3.649804 4.305311 3.683983 4.782171 0.986645 1.557923 3.197305 3.761943 0.000000 4.241898 4.842318 3.716715 3.695631 1.737821 2.420667 0.985429 1.558616 2.305464 0.000000 2.703222 3.129477 1.718758 0.961315 4.361538 5.174490 2.705461 3.298411 4.197268 3.198587 0.000000 3.182301 3.678643 2.280258 1.556396 3.650873 4.445662 1.720690 2.346909 3.676821 2.290925 0.986431 0.000000 2.703990 3.318262 3.178418 4.937070 2.706526 3.134945 4.385183 5.028165 1.721336 3.688381 4.346354 4.206331 0.000000 3.111058 3.796851 3.652769 5.324038 3.286321 3.738356 5.033136 5.758408 2.337236 4.338586 4.868075 4.799381 0.961395 0.000000 1.720050 2.359935 2.277707 4.255650 3.187870 3.741484 4.230878 4.894145 2.280305 3.723837 3.641387 3.684591 0.986600 1.554523 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:-2.2851,.1626,.201;-2.7918,.35,.9959;-1.6984,.9428,.0571;-.5923,2.7296,-.9776;1.7571,-1.4778,-.0367;2.1966,-2.1062,.5422;1.9492,1.2328,.0528;2.5103,1.491,.789;.81,-1.752,-.0736;1.9526,.2476,.0326;-.5627,2.2133,-.1673;.3677,1.8981,-.078;-.8708,-2.1217,-.1048;-1.2296,-2.5553,-.8842;-1.4259,-1.3184,.0367; 2.0601479 2.0501342 1.0489361 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= 9.22D-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 -382.366847173973 -382.366847174 1 3.811494514997e+02 -1.312571154458e+03 3.451721255286e+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 7.7126 160.76 0.0282 0.000 25 26 0.66337 25 27 -0.19128 -382.083415459 2 Singlet-A 7.8939 157.06 0.0342 0.000 23 26 0.17968 23 28 0.11273 24 26 0.62085 24 27 0.11842 24 28 0.12277 3 Singlet-A 7.9074 156.79 0.0684 0.000 22 28 -0.11440 23 26 0.63150 23 27 0.11527 24 26 -0.18190 24 28 0.10112 4 Singlet-A 7.9190 156.57 0.0429 0.000 22 26 0.64704 22 27 0.14403 23 28 -0.12554 5 Singlet-A 8.0122 154.74 0.1103 0.000 21 26 0.63118 21 27 -0.17014 25 28 -0.17610 25 30 -0.10756 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 0.13630 25 26 0.22725 25 27 0.61268 25 28 -0.13825 7 Singlet-A 8.6868 142.73 0.0040 0.000 20 26 0.25817 21 26 0.19637 21 27 0.18036 22 27 -0.10274 23 27 0.11332 23 28 0.12555 24 28 0.10024 25 27 0.10782 25 28 0.46781 25 30 0.17336 8 Singlet-A 8.7557 141.60 0.0050 0.000 22 26 -0.13675 22 27 0.27115 22 29 -0.15149 23 27 -0.19122 23 29 0.11350 24 26 -0.20584 24 27 0.46265 24 29 -0.12620 25 28 0.12754 9 Singlet-A 8.7643 141.46 0.0049 0.000 21 26 -0.16847 22 26 0.11435 22 27 -0.16201 23 27 0.22099 23 28 0.27681 24 26 -0.12593 24 27 0.18900 24 28 0.32567 24 29 0.12104 24 30 -0.14423 25 28 -0.22783 25 30 -0.11591 10 Singlet-A 8.7937 140.99 0.0042 0.000 22 26 0.12523 22 28 0.34308 22 29 -0.15619 23 26 0.21414 23 27 -0.19500 23 28 0.34892 23 29 -0.18790 24 28 -0.24332 11 Singlet-A 8.9149 139.07 0.0045 0.000 20 26 0.28204 21 28 -0.10164 22 27 0.19437 22 28 0.16987 23 27 0.42876 23 28 -0.17583 24 27 0.20226 24 28 -0.21783 25 28 -0.10799 12 Singlet-A 8.9338 138.78 0.0230 0.000 20 26 0.18078 21 27 0.28285 22 27 0.38814 23 27 -0.10128 24 27 -0.27595 24 28 0.24435 25 28 -0.21772 13 Singlet-A 8.9542 138.47 0.0051 0.000 20 26 0.13547 21 27 0.34218 22 27 -0.33856 23 27 -0.23263 23 28 -0.27204 24 27 0.21836 25 28 -0.19633 14 Singlet-A 8.9751 138.14 0.0038 0.000 20 26 0.13902 21 27 -0.29930 22 28 0.36692 23 27 -0.16800 23 28 -0.23342 24 28 0.34409 15 Singlet-A 9.0267 137.35 0.0131 0.000 20 26 0.38979 21 27 -0.19424 21 28 -0.30576 22 28 -0.34378 23 27 -0.18052 24 28 -0.10891 16 Singlet-A 9.0738 136.64 0.0079 0.000 20 26 0.30332 21 27 -0.11571 21 28 0.56281 21 30 0.11108 25 27 -0.12693 17 Singlet-A 9.4632 131.02 0.0155 0.000 20 27 -0.12783 21 27 -0.24510 24 29 -0.14045 25 28 -0.15552 25 29 0.16454 25 30 0.53950 18 Singlet-A 9.4964 130.56 0.0016 0.000 22 27 0.17849 22 29 0.23269 22 30 -0.11697 23 27 -0.10669 23 29 -0.29619 24 27 0.14135 24 29 0.40783 24 30 -0.18048 25 29 0.10333 25 30 0.17296 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 -0.13371 20 28 0.12740 22 28 0.19805 22 29 0.34484 22 30 0.10665 23 28 0.12270 23 29 0.42185 24 28 -0.14777 24 30 -0.21196 20 Singlet-A 9.5463 129.88 0.0018 0.000 22 29 0.39252 22 30 -0.17714 23 28 0.20190 23 30 0.31322 24 27 0.13468 24 28 0.10150 24 29 -0.15230 24 30 0.28097 25 29 -0.12929 PT1627.600S Sat Apr 22 00:37:57 2023 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00094 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35902 -0.32626 -0.32202 -0.32099 -0.32025 -0.31513 0.00576 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14967 0.16046 0.17322 0.18713 0.20379 0.20595 0.21197 0.22818 0.23624 0.24392 0.24949 0.27610 0.28233 0.29025 0.29517 0.29892 0.30922 0.33131 0.34972 0.37107 0.48633 0.48942 0.49525 0.50914 0.51198 0.56619 0.59187 0.59495 0.62649 0.63238 0.89006 0.93779 0.94680 0.95734 0.97105 0.98635 1.02611 1.02945 1.03235 1.03752 1.07330 1.07698 1.07749 1.08360 1.11733 1.23746 1.25986 1.26923 1.28789 1.29383 1.29712 1.30113 1.32593 1.35630 1.35965 1.36701 1.39363 1.41447 1.42579 1.45412 1.54174 1.58421 1.59836 1.61280 1.61931 1.70225 1.74855 1.76191 1.77825 1.80643 2.01743 2.02393 2.02695 2.02764 2.03295 2.30694 2.30903 2.31525 2.31651 2.32641 2.46103 2.49009 2.49343 2.50102 2.50747 2.67776 2.68335 2.70000 2.73358 2.73801 3.10276 3.10879 3.11244 3.11661 3.12220 3.13680 3.14021 3.17812 3.18470 3.20344 3.29683 3.30655 3.31246 3.31409 3.32161 3.65151 3.68829 3.70624 3.72542 3.74762 3.88258 3.88854 3.89479 3.90737 3.91149 4.95050 4.97091 4.97528 4.97768 4.98760 5.37707 5.38171 5.38808 5.39313 5.40489 5.65038 5.65642 5.65970 5.67033 5.67570 49.85578 49.85919 49.90845 49.91061 49.92342 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 -0.701445 0.268925 0.431749 0.268315 -0.704494 0.270428 -0.700784 0.267167 0.430543 0.436278 -0.700016 0.432318 -0.694055 0.266194 0.428877 0.00000 0.2163 -0.1179 0.9474 0.9789 -29.6271 -29.7285 -30.0251 -0.7043 4.7657 -0.1133 0.1665 0.0650 -0.2315 -0.7043 4.7657 -0.1133 5.9345 -4.5353 0.3045 5.1320 -2.0953 26.3367 -4.4700 2.6929 -14.3609 -4.0124 -528.1639 -532.8466 -39.7823 -5.9294 7.2814 -9.3347 -13.3223 2.7916 -0.2294 -162.3228 -83.0815 -80.9807 11.9938 43.6754 2.3074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668472 RMSD=2.303e-09 PG=C01 [X(H10O5)] 0 -0.8054467394 0.6700156243 2.0488371106 0 -1.4697553401 1.3407583636 2.2293522465 0 -1.2514365042 -0.0206492995 1.5031805569 0 -1.98808343 -2.1032592468 0.7242322554 0 1.6588949107 0.2822911881 -1.5377308421 0 2.0124234894 0.9657674334 -2.1130625832 0 -0.6187644953 -1.1528881732 -1.9183319542 0 -1.0581870036 -0.8520804066 -2.7182703078 0 1.6804063197 0.6526429947 -0.623484747 0 0.2206892681 -0.6409488117 -1.8527160307 0 -1.9392442686 -1.1853708593 0.4427688052 0 -1.4942436437 -1.1929031564 -0.4375517947 0 1.603499697 1.2745971827 0.9797168918 0 2.2599333915 0.9793670886 1.6170664632 0 0.7260854002 1.104609549 1.3976009399 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:-.8054,.67,2.0488;-1.4698,1.3408,2.2294;-1.2514,-.0206,1.5032;-1.9881,-2.1033,.7242;1.6589,.2823,-1.5377;2.0124,.9658,-2.1131;-.6188,-1.1529,-1.9183;-1.0582,-.8521,-2.7183;1.6804,.6526,-.6235;.2207,-.6409,-1.8527;-1.9392,-1.1854,.4428;-1.4942,-1.1929,-.4376;1.6035,1.2746,.9797;2.2599,.9794,1.6171;.7261,1.1046,1.3976; 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/ CONF4 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 25 203.8922250678 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) -0.0094948125 0.000000 0.961139 0.000000 0.986745 1.558339 0.000000 3.293063 3.794115 2.342365 0.000000 4.368842 5.009962 4.220064 4.909967 0.000000 5.034806 5.578777 4.970213 5.785605 0.960796 0.000000 4.369927 4.913832 3.659096 3.124322 2.718884 3.383751 0.000000 5.010586 5.427421 4.306886 3.779018 3.172224 3.619323 0.960978 0.000000 3.649804 4.305311 3.683983 4.782171 0.986645 1.557923 3.197305 3.761943 0.000000 4.241898 4.842318 3.716715 3.695631 1.737821 2.420667 0.985429 1.558616 2.305464 0.000000 2.703222 3.129477 1.718758 0.961315 4.361538 5.174490 2.705461 3.298411 4.197268 3.198587 0.000000 3.182301 3.678643 2.280258 1.556396 3.650873 4.445662 1.720690 2.346909 3.676821 2.290925 0.986431 0.000000 2.703990 3.318262 3.178418 4.937070 2.706526 3.134945 4.385183 5.028165 1.721336 3.688381 4.346354 4.206331 0.000000 3.111058 3.796851 3.652769 5.324038 3.286321 3.738356 5.033136 5.758408 2.337236 4.338586 4.868075 4.799381 0.961395 0.000000 1.720050 2.359935 2.277707 4.255650 3.187870 3.741484 4.230878 4.894145 2.280305 3.723837 3.641387 3.684591 0.986600 1.554523 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:-2.2851,.1626,.201;-2.7918,.35,.9959;-1.6984,.9428,.0571;-.5923,2.7296,-.9776;1.7571,-1.4778,-.0367;2.1966,-2.1062,.5422;1.9492,1.2328,.0528;2.5103,1.491,.789;.81,-1.752,-.0736;1.9526,.2476,.0326;-.5627,2.2133,-.1673;.3677,1.8981,-.078;-.8708,-2.1217,-.1048;-1.2296,-2.5553,-.8842;-1.4259,-1.3184,.0367; 2.0601479 2.0501342 1.0489361 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 -382.370957107045 -382.382452910386 -0.011495803340 -382.382520563695 -0.000067653310 -382.382554715769 -0.000034152073 -382.382564829461 -0.000010113693 -382.382564888454 -0.000000058992 -382.382564890473 -0.000000002019 -382.382564891375 -0.000000000902 -382.382564891425 -0.000000000050 -382.382564891 9 3.811079698528e+02 -1.312604006034e+03 3.452307410341e+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. PT358.900S Sat Apr 22 00:39:40 2023 -19.12413 -19.12296 -19.12257 -19.12236 -19.12171 -1.02391 -1.01488 -1.01402 -0.99909 -0.99810 -0.54309 -0.53814 -0.53613 -0.53238 -0.53080 -0.43273 -0.42994 -0.38862 -0.38665 -0.35939 -0.32616 -0.32186 -0.32106 -0.32034 -0.31525 0.00473 0.03537 0.03736 0.06431 0.06644 0.11421 0.12349 0.12677 0.12869 0.14261 0.14848 0.15936 0.17190 0.18595 0.20073 0.20379 0.20690 0.22552 0.23480 0.24215 0.24759 0.26876 0.27467 0.28801 0.29220 0.29558 0.30373 0.32420 0.34384 0.36317 0.46504 0.47209 0.47610 0.48981 0.49315 0.52531 0.55835 0.56115 0.57560 0.58713 0.58818 0.60644 0.61486 0.63698 0.66205 0.69577 0.69989 0.71488 0.76712 0.77963 0.79012 0.80241 0.81244 0.82026 0.83657 0.84836 0.85241 0.86791 0.86935 0.89061 0.91282 0.93202 0.94123 0.94477 0.95482 1.00171 1.01375 1.02852 1.03444 1.05370 1.07922 1.08686 1.10025 1.11668 1.12238 1.13231 1.13414 1.14604 1.14954 1.15914 1.18196 1.19147 1.19483 1.20481 1.25049 1.26646 1.28123 1.29563 1.30723 1.33228 1.36161 1.38439 1.44095 1.47856 1.48658 1.49637 1.52019 1.55888 1.56643 1.57931 1.59029 1.60518 1.65044 1.67714 1.70528 1.75739 1.80624 1.86795 1.88380 1.89401 2.16726 2.17535 2.18643 2.20774 2.21325 2.67860 2.69721 2.70328 2.72674 2.75075 2.76637 2.77238 2.83152 2.83888 2.87683 3.02824 3.11163 3.13195 3.14137 3.15214 3.16323 3.16452 3.20557 3.28505 3.29021 3.31385 3.32713 3.33026 3.33727 3.35461 3.38866 3.40922 3.41776 3.42296 3.43051 3.51518 3.51623 3.53373 3.53926 3.54922 3.75830 3.77079 3.79317 3.79850 3.82587 3.98117 3.99227 3.99659 4.01405 4.01764 4.12247 4.14732 4.18786 4.21220 4.25660 4.27608 4.28230 4.30548 4.31862 4.35134 4.63170 4.63961 4.64729 4.64955 4.65437 4.81229 4.82329 4.84406 4.84516 4.87803 5.08255 5.08841 5.10276 5.11069 5.11250 5.12203 5.14715 5.17530 5.19158 5.20068 5.25209 5.25688 5.26518 5.26848 5.27803 5.37968 5.38829 5.39054 5.41786 5.42860 5.46578 5.48152 5.48618 5.50181 5.50799 5.54532 5.57834 5.58260 5.58697 5.59169 5.59646 5.61936 5.62912 5.70354 5.70696 5.78186 5.78412 5.79865 5.85685 5.86818 6.92334 6.93108 6.97559 6.99133 7.00287 7.00374 7.00873 7.04748 7.06268 7.09053 14.36669 14.37188 14.37508 14.37957 14.38085 14.39236 14.40578 14.40956 14.41964 14.42405 14.43653 14.43859 14.44683 14.45354 14.46910 14.65407 14.65644 14.65772 14.66414 14.66991 15.06356 15.06555 15.06737 15.06928 15.07802 49.98991 49.99945 50.01266 50.01714 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 -0.710504 0.229796 0.480752 0.231062 -0.697338 0.225480 -0.695658 0.226214 0.474427 0.466682 -0.712281 0.481364 -0.709802 0.231063 0.478744 -0.00000 0.2015 -0.1017 0.8689 0.8977 -29.3888 -29.4901 -29.9290 -0.6569 4.4831 -0.1170 0.2138 0.1126 -0.3263 -0.6569 4.4831 -0.1170 5.6722 -4.3484 0.2481 4.9148 -1.9946 25.1813 -4.3354 2.6438 -13.7409 -3.9248 -526.2956 -530.5981 -39.3648 -5.6494 6.5888 -9.0816 -13.2365 2.5700 -0.1889 -162.0931 -82.6283 -80.6039 11.7793 42.3670 2.3241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825649 RMSD=3.463e-09 Dipole=-0.1129663,0.2739255,-0.1922238 Quadrupole=-0.6368942,-1.6084321,2.2453263,1.1813104,0.747922,-2.3300626 PG=C01 [X(H10O5)] 0 -0.8054467394 0.6700156243 2.0488371106 0 -1.4697553401 1.3407583636 2.2293522465 0 -1.2514365042 -0.0206492995 1.5031805569 0 -1.98808343 -2.1032592468 0.7242322554 0 1.6588949107 0.2822911881 -1.5377308421 0 2.0124234894 0.9657674334 -2.1130625832 0 -0.6187644953 -1.1528881732 -1.9183319542 0 -1.0581870036 -0.8520804066 -2.7182703078 0 1.6804063197 0.6526429947 -0.623484747 0 0.2206892681 -0.6409488117 -1.8527160307 0 -1.9392442686 -1.1853708593 0.4427688052 0 -1.4942436437 -1.1929031564 -0.4375517947 0 1.603499697 1.2745971827 0.9797168918 0 2.2599333915 0.9793670886 1.6170664632 0 0.7260854002 1.104609549 1.3976009399