Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF82 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.223,.6946,.1772;-.7925,-.0529,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5878,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1944;-.5788,1.6015,-.0561; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187984/Gau-12766.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187984/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF82 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.044 1.0394 1.0018 1.4342 1.4477 0.9594 0.9597 0.9609 0.9599 0.9858 0.9871 0.9606 1.6686 1.6739 0.9596 0.9596 0.9608 1.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 111.7996 110.6667 110.4998 118.1099 119.1761 107.3573 118.3854 116.5609 106.8842 121.2643 106.6018 124.7852 126.7017 106.7302 122.2502 106.6594 119.38 121.0483 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 18 12 4 14 8 18 12 4 14 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3918 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 177.2361 181.1233 180.3522 176.7706 180.5982 179.4833 184.4405 178.182 180.5768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 125.2392 -100.2872 2.211 136.6846 127.7565 -3.0284 -109.0297 120.1854 121.2102 -16.4642 -114.8766 107.449 -67.7433 138.8679 70.8073 -82.5815 135.5973 -12.0035 -90.942 121.4572 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 216 A 210 A 320 216 270.0832543907 19 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= 210 RedAO= T EigKep= 4.95D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 24 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00073 0.00158 0.00220 0.00225 0.00230 0.00247 0.00325 0.00479 0.00535 0.01000 0.01248 0.01545 0.01677 0.01823 0.01966 0.02266 0.02533 0.02725 0.03037 0.03539 0.04396 0.05628 0.07507 0.08572 0.11709 0.12624 0.13228 0.13583 0.14221 0.14443 0.15603 0.15893 0.15985 0.16065 0.16073 0.16123 0.16894 0.38849 0.41250 0.46358 0.49992 0.50246 0.55301 0.55376 0.55410 0.55447 0.55544 0.55590 0.56654 0.56901 -4.96058880e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94911 1.94627 1.88598 2.78730 2.79327 1.81992 1.82019 1.82121 1.81781 1.86110 1.86121 1.81802 3.22551 3.22603 1.81988 1.82011 1.82073 3.05621 1.99261 1.97027 1.97518 2.18044 2.15106 1.88672 2.14097 2.16677 1.88641 2.18647 1.86397 2.22967 2.22581 1.86403 2.18936 1.87049 2.15531 2.21882 3.11209 3.12319 3.16350 3.14021 3.13866 3.19040 3.19636 3.12427 3.12071 3.20231 1.59310 -1.95660 -0.70800 2.02549 2.18928 -0.47631 -1.79641 1.82119 2.10741 -0.70975 -1.85785 1.60817 -1.33559 1.91796 1.45275 -1.57689 1.97043 -1.26680 -1.58110 1.46485 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00012 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00006 -0.00005 -0.00001 0.00038 0.00028 -0.00002 -0.00001 -0.00001 -0.00024 -0.00003 0.00015 0.00011 0.00014 0.00007 0.00010 0.00038 0.00020 0.00001 0.00010 0.00019 -0.00022 -0.00010 -0.00006 0.00025 0.00003 -0.00005 0.00022 0.00028 -0.00005 -0.00006 -0.00014 0.00007 0.00008 -0.00010 0.00016 0.00003 0.00003 -0.00092 0.00013 -0.00118 -0.00013 0.00052 -0.00089 0.00091 -0.00050 0.00067 -0.00016 0.00091 0.00008 0.00016 -0.00110 0.00108 -0.00018 -0.00066 0.00030 0.00062 0.00158 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00009 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00009 0.00005 0.00003 0.00006 -0.00001 0.00004 0.00002 -0.00003 0.00017 0.00003 -0.00011 -0.00011 0.00000 0.00009 0.00001 -0.00014 0.00002 -0.00017 0.00016 0.00021 0.00031 -0.00008 -0.00010 0.00004 0.00035 0.00002 0.00010 0.00012 0.00031 -0.00011 0.00007 -0.00002 -0.00017 0.00006 -0.00008 -0.00055 -0.00012 -0.00039 0.00004 -0.00031 0.00007 -0.00020 0.00019 -0.00047 0.00065 -0.00044 0.00068 -0.00001 -0.00001 0.00002 -0.00013 -0.00003 -0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00025 0.00019 -0.00003 -0.00000 -0.00001 -0.00028 -0.00002 0.00024 0.00016 0.00017 0.00014 0.00009 0.00042 0.00022 -0.00002 0.00027 0.00022 -0.00034 -0.00021 -0.00006 0.00034 0.00004 -0.00019 0.00024 0.00011 0.00011 0.00015 0.00016 -0.00000 -0.00002 -0.00006 0.00051 0.00005 0.00013 -0.00080 0.00043 -0.00129 -0.00006 0.00050 -0.00106 0.00097 -0.00059 0.00012 -0.00029 0.00052 0.00012 -0.00015 -0.00103 0.00089 0.00000 -0.00112 0.00095 0.00018 0.00226 1.94910 1.94625 1.88600 2.78717 2.79324 1.81992 1.82016 1.82121 1.81779 1.86105 1.86117 1.81801 3.22577 3.22621 1.81985 1.82011 1.82072 3.05593 1.99260 1.97050 1.97534 2.18061 2.15120 1.88681 2.14138 2.16699 1.88638 2.18673 1.86418 2.22933 2.22561 1.86397 2.18970 1.87054 2.15512 2.21906 3.11220 3.12330 3.16365 3.14037 3.13866 3.19038 3.19630 3.12478 3.12076 3.20244 1.59230 -1.95617 -0.70929 2.02543 2.18978 -0.47736 -1.79544 1.82060 2.10753 -0.71003 -1.85733 1.60829 -1.33574 1.91693 1.45363 -1.57689 1.96931 -1.26584 -1.58092 1.46711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001304 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.428280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0314 1.0299 0.998 1.475 1.4781 0.9631 0.9632 0.9637 0.9619 0.9848 0.9849 0.9621 1.7069 1.7071 0.963 0.9632 0.9635 1.6173 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1684 112.888 113.1696 124.9299 123.2469 108.1011 122.6683 124.1468 108.0831 125.2753 106.7974 127.7506 127.5297 106.8011 125.4414 107.1712 123.4902 127.1292 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 7 1 1 1 9 7 2 3 10 11 19 2 3 10 11 9 7 13 15 17 9 7 13 15 18 12 4 14 8 18 12 4 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3099 -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 = 0.0 178.9455 181.2551 179.9207 179.8319 182.7964 183.1379 179.0077 178.8033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 91.278 -112.105 -40.5652 116.0519 125.4366 -27.2904 -102.9268 104.3463 120.7458 -40.6656 -106.447 92.1415 -76.5238 109.8909 83.2362 -90.3491 112.8975 -72.5822 -90.5903 -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) -0.0112947271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.223,.6946,.1772;-.7925,-.0528,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5879,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1943;-.5788,1.6015,-.0561; 0.000000 1.043987 0.000000 1.039412 1.725178 0.000000 4.923276 5.517088 4.139801 0.000000 5.212036 4.322402 5.964535 8.847984 0.000000 3.182845 3.802976 3.732285 7.104855 7.021663 0.000000 2.486385 3.010787 1.447697 3.329729 7.101422 4.802361 0.000000 3.063849 3.681588 2.080103 3.661513 7.898089 4.773792 0.959928 0.000000 2.477504 1.434171 3.035261 6.561976 3.253166 4.857177 4.095250 4.793120 0.000000 3.075186 2.092174 3.732170 6.959845 2.316760 5.367631 4.839155 5.605547 0.987087 0.000000 3.094668 3.620900 2.111636 2.375305 7.466550 5.508343 0.985779 1.567745 4.672460 5.298176 0.000000 3.039491 2.052199 3.321500 6.573394 3.610435 5.594215 4.087190 4.789906 0.960562 1.564538 4.632463 0.000000 4.463842 3.601705 5.165214 7.897250 0.959710 6.561701 6.269109 7.100057 2.654103 1.668584 6.578096 3.038999 0.000000 4.694885 3.977515 5.405205 7.783510 1.538901 6.762634 6.520083 7.382675 3.309178 2.352037 6.721628 3.763742 0.959634 0.000000 4.464934 4.951112 3.606727 0.959385 8.324542 6.893360 2.659416 3.085156 5.905518 6.360162 1.673937 5.821054 7.384438 7.368666 0.000000 5.232999 5.612136 4.344475 1.539907 8.811024 7.755654 3.266112 3.634277 6.427860 6.882093 2.331791 6.214046 7.877620 7.892257 0.959612 0.000000 2.594852 3.139318 3.086465 6.766778 6.631747 0.960856 4.140217 4.122580 4.168239 4.799407 4.939915 4.823087 6.148258 6.454163 6.438109 7.246528 0.000000 3.204593 3.502429 3.725374 7.586499 6.639988 1.541293 4.748417 4.702259 4.259869 4.910660 5.621925 4.878756 6.271037 6.683359 7.188462 7.949651 0.960752 0.000000 1.001761 1.682748 1.677259 5.586245 5.633231 2.228740 2.996451 3.307633 2.961164 3.596192 3.726986 3.601454 4.996216 5.266424 5.183919 5.979321 1.594096 2.245883 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0173,.684,-.3377;.7934,.2062,.1714;-.9115,.4467,.064;-4.165,-1.7444,-1.2597;4.6248,-1.7507,-.246;.3469,3.7429,-1.1532;-2.1719,.0876,.679;-2.7525,.7956,.9673;1.8905,-.3914,.8759;2.5523,-.9109,.3598;-2.7357,-.6,.2534;1.6697,-.9131,1.6516;3.6863,-1.8572,-.4165;3.6061,-2.1802,-1.3166;-3.6978,-1.7912,-.4231;-4.1514,-2.4473,.1104;.2867,3.2648,-.3219;.8792,3.7054,.2928;.1549,1.6763,-.3411; 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0.000000 1.031424 0.000000 1.029920 1.730436 0.000000 5.088802 5.799484 4.299790 0.000000 5.226722 4.389675 6.029781 9.356338 0.000000 3.235722 3.872131 3.803502 6.865998 6.862370 0.000000 2.507254 3.066261 1.478134 3.370342 7.251553 4.927058 0.000000 3.169840 3.695842 2.176807 3.750249 7.961637 5.234125 0.961946 0.000000 2.505585 1.474978 3.097488 6.989375 3.335511 4.979115 4.230622 4.789966 0.000000 3.140347 2.171148 3.813826 7.443609 2.395845 5.461155 4.969768 5.617885 0.984908 0.000000 3.147643 3.748072 2.179684 2.417613 7.718423 5.492147 0.984850 1.576058 4.905194 5.535487 0.000000 3.159817 2.166594 3.536472 7.342017 3.742676 5.699948 4.434558 4.869191 0.962054 1.576011 5.147981 0.000000 4.552788 3.707361 5.277001 8.475729 0.963205 6.557769 6.426887 7.162714 2.691557 1.706868 6.851863 3.127748 0.000000 5.056831 4.276056 5.693574 8.471003 1.546394 7.220442 6.733653 7.523369 3.374198 2.419413 7.038497 3.759668 0.963037 0.000000 4.567123 5.170381 3.720409 0.963058 8.734619 6.725842 2.691871 3.124886 6.270411 6.746926 1.707139 6.547401 7.830344 7.834704 0.000000 5.228708 5.704718 4.394694 1.546412 9.002251 7.601116 3.339413 3.742542 6.654166 7.072602 2.397686 6.852387 8.067872 7.979134 0.963160 0.000000 2.614432 3.183683 3.159423 6.646699 6.502447 0.963744 4.306842 4.561553 4.277489 4.876887 4.992558 4.914757 6.145399 6.846712 6.386348 7.228799 0.000000 3.299059 3.690238 3.815794 7.447628 6.794430 1.550929 4.898652 5.016966 4.576455 5.218467 5.672145 5.103477 6.521490 7.301787 7.152076 7.984157 0.963487 0.000000 0.998018 1.691328 1.692815 5.612023 5.592456 2.294447 3.063592 3.542744 3.020680 3.666078 3.756515 3.688081 5.050070 5.657077 5.198675 5.950751 1.617277 2.329169 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.638,-.1348;.8185,.1927,.3101;-.9039,.3531,.2652;-4.5495,-1.3422,-1.2594;4.7904,-1.3768,-.7049;.1604,3.6536,-1.297;-2.1887,-.1268,.8164;-2.6639,.2852,1.5443;2.0319,-.4045,.8987;2.7014,-.8872,.3611;-2.8294,-.6678,.3;2.0932,-.72,1.8054;3.8905,-1.6899,-.5635;3.8293,-2.5571,-.9778;-3.9396,-1.6285,-.5712;-4.1289,-2.5572,-.4002;.2065,3.2271,-.434;.5687,3.8723,.1832;.0981,1.6274,-.2221; 1.3942779 0.6423615 0.4800799 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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -2.57443053e-02 2.79036487e-01 -4.91854978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000127184 0.000658584 -0.000176337 0.000894333 0.001686716 0.000969619 -0.001959945 -0.000067720 0.000540842 0.001121770 0.001222656 0.003738206 -0.003912426 -0.001171944 -0.001265056 -0.000657131 0.002975386 0.002458548 -0.000605128 -0.000718875 0.000417439 0.001857366 0.002063737 -0.002157291 -0.000267808 0.000333863 0.000440851 -0.000775333 -0.000773850 0.000000008 0.001079822 -0.000495559 0.000427013 0.000772401 -0.001819965 -0.002773457 0.002211073 0.001535412 -0.001440201 0.000318275 -0.001140719 0.003830215 -0.002661654 0.000920670 -0.001623125 0.002616277 -0.002991772 -0.001210838 0.001260638 -0.001886935 0.000632077 -0.001804578 0.001108211 -0.003285014 0.000639231 -0.001437897 0.000476501 0.003912426 0.001698734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209288578449 -459.209289608854 -0.000001030405 -459.209289608513 0.000000000342 -459.209289622491 -0.000000013979 -459.209289622863 -0.000000000372 -459.209289622887 -0.000000000024 -459.209289623 6 4.577445259026e+02 -1.607893512699e+03 4.254781293256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3363.500S Tue Jul 18 19:12:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.683622 0.517650 0.506900 0.310733 0.307182 0.313905 -0.722669 0.304604 -0.704566 0.475942 0.487533 0.299186 -0.605535 0.307342 -0.613740 0.307791 -0.598926 0.311357 0.478934 1.00000 -19.31393 -19.29328 -19.27235 -19.27225 -19.27127 -19.27125 -1.21925 -1.18068 -1.16736 -1.16512 -1.15445 -1.15173 -0.73236 -0.73048 -0.70298 -0.68874 -0.68833 -0.68227 -0.68213 -0.59300 -0.56259 -0.56042 -0.53696 -0.52027 -0.51404 -0.48517 -0.46992 -0.46941 -0.46379 -0.46368 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02244 -0.01806 -0.01599 -0.01326 -0.00754 -0.00206 0.02364 0.02580 0.02977 0.03741 0.04286 0.05505 0.05799 0.06411 0.07944 0.09117 0.09537 0.10379 0.10852 0.11245 0.12765 0.13850 0.14986 0.15484 0.16070 0.17187 0.17660 0.18964 0.19737 0.20566 0.24505 0.35047 0.36024 0.36286 0.36839 0.37221 0.37976 0.38162 0.38406 0.44226 0.44431 0.46407 0.48917 0.51848 0.75385 0.78090 0.78324 0.78829 0.79351 0.82183 0.83727 0.83966 0.85280 0.86510 0.86559 0.86844 0.88507 0.89375 0.91441 0.92638 0.94698 0.95299 1.09578 1.09963 1.10438 1.12013 1.12030 1.14275 1.15358 1.15402 1.19631 1.21939 1.22521 1.24809 1.26067 1.26596 1.31645 1.32386 1.34774 1.36082 1.38143 1.39817 1.40751 1.45997 1.47607 1.49051 1.53184 1.55997 1.57459 1.59518 1.60152 1.79726 1.80463 1.82931 1.84343 1.84475 1.89367 1.89787 1.90277 1.93513 1.94769 1.96697 2.14677 2.15643 2.21137 2.21887 2.22727 2.23869 2.25960 2.26288 2.33027 2.33608 2.42187 2.42389 2.42523 2.55280 2.58159 2.58890 2.62092 2.62309 2.93152 2.93293 2.93317 2.97714 2.98391 2.99819 2.99980 3.00011 3.01330 3.01456 3.12125 3.13085 3.15434 3.16668 3.17601 3.18675 3.19864 3.53010 3.55039 3.55220 3.56957 3.57988 3.60167 3.70030 3.71690 3.71855 3.72591 3.73740 3.74462 3.75941 4.78012 4.79427 4.79521 4.80751 4.82283 4.86749 5.17350 5.17594 5.21530 5.21986 5.26920 5.46473 5.48096 5.48226 5.53811 5.54253 5.66652 5.74465 49.68518 49.71339 49.71701 49.74260 49.76962 49.78383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714783 0.538294 0.542684 0.312007 0.309388 0.318601 -0.743878 0.309782 -0.739708 0.487840 0.488142 0.308862 -0.622985 0.311980 -0.623046 0.309437 -0.624761 0.317883 0.514261 1.00000 8.58142495e-03 1.94521363e-01 -1.56395017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0218 0.4944 -0.3975 0.6348 19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250 23.0686 1.8601 -24.9287 1.2319 0.1069 1.2250 -1.8525 55.9173 6.7013 11.2394 -107.0497 -45.3852 -4.1981 4.4984 -26.2144 -0.2810 -345.5612 -180.7041 -101.3277 9.2008 7.7788 80.9666 -17.0735 15.3417 -14.8086 -130.9692 -190.2875 -87.7986 115.6913 -19.1032 -15.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 7.83E-9 9.068E-6 15.711174,1.2119422,-16.9231162,4.0614818,4.8668483,-3.7320418 C01 [X(H13O6)] -0.0802604 0.2086386 0.1113543 -0.000002335 0.000012430 -0.000014272 0.000013116 -0.000005320 -0.000007138 -0.000015075 -0.000007003 0.000004041 -0.000000790 -0.000000645 -0.000001111 0.000012734 0.000002558 0.000001066 0.000004404 -0.000009634 0.000002960 0.000013274 0.000005452 -0.000000882 -0.000000859 -0.000004382 0.000005317 0.000002204 0.000007749 0.000019588 0.000005969 -0.000009518 -0.000006759 -0.000011326 0.000004603 -0.000004630 -0.000001333 -0.000001705 0.000002858 -0.000034028 -0.000011492 0.000002212 0.000013962 0.000012919 -0.000008632 -0.000002093 -0.000010317 -0.000009162 0.000005266 0.000005469 0.000008140 -0.000002184 0.000004486 -0.000009403 0.000001898 -0.000003510 0.000002712 -0.000002805 0.000007860 0.000013096 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF82 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; Optimization basicity/ CONF82 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF82/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0314 1.0299 0.998 1.475 1.4781 0.9631 0.9632 0.9637 0.9619 0.9848 0.9849 0.9621 1.7069 1.7071 0.963 0.9632 0.9635 1.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1684 112.888 113.1696 124.9299 123.2469 108.1011 122.6683 124.1468 108.0831 125.2753 106.7974 127.7506 127.5297 106.8011 125.4414 107.1712 123.4902 127.1292 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 18 12 4 14 8 18 12 4 14 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9455 181.2551 179.9207 179.8319 182.7964 183.1379 179.0077 178.8033 183.479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 91.278 -112.105 -40.5652 116.0519 125.4366 -27.2904 -102.9268 104.3463 120.7458 -40.6656 -106.447 92.1415 -76.5238 109.8909 83.2362 -90.3491 112.8975 -72.5822 -90.5903 83.93 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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00190 0.00551 0.01101 0.01236 0.01374 0.01488 0.01519 0.01708 0.01933 0.01983 0.02051 0.02079 0.02173 0.02323 0.02463 0.02503 0.02755 0.02919 0.03055 0.03190 0.03712 0.04446 0.07338 0.07901 0.09283 0.09345 0.10331 0.10355 0.10361 0.35346 0.36227 0.42748 0.46353 0.46414 0.53386 0.53510 0.53516 0.53827 0.54017 0.54021 0.54110 0.54151 Angle between quadratic step and forces= 69.84 degrees. 1 2 3 0.00135275 0.00000171 0.00000000 0.00000151 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94911 1.94627 1.88598 2.78730 2.79327 1.81992 1.82019 1.82121 1.81781 1.86110 1.86121 1.81802 3.22551 3.22603 1.81988 1.82011 1.82073 3.05621 1.99261 1.97027 1.97518 2.18044 2.15106 1.88672 2.14097 2.16677 1.88641 2.18647 1.86397 2.22967 2.22581 1.86403 2.18936 1.87049 2.15531 2.21882 3.11209 3.12319 3.16350 3.14021 3.13866 3.19040 3.19636 3.12427 3.12071 3.20231 1.59310 -1.95660 -0.70800 2.02549 2.18928 -0.47631 -1.79641 1.82119 2.10741 -0.70975 -1.85785 1.60817 -1.33559 1.91796 1.45275 -1.57689 1.97043 -1.26680 -1.58110 1.46485 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00013 0.00004 -0.00013 0.00029 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00000 -0.00007 0.00024 -0.00003 -0.00001 -0.00001 -0.00046 -0.00010 0.00032 0.00013 0.00033 0.00020 0.00000 0.00107 -0.00014 -0.00009 0.00110 0.00014 -0.00095 -0.00080 -0.00007 0.00089 0.00007 -0.00047 0.00022 0.00020 -0.00002 0.00026 0.00042 -0.00022 -0.00014 -0.00002 0.00083 0.00031 0.00020 0.00086 0.00251 0.00037 0.00203 0.00133 -0.00074 0.00175 -0.00032 0.00036 0.00100 0.00067 0.00131 0.00014 0.00001 0.00135 0.00122 -0.00211 0.00205 -0.00048 0.00367 -0.00002 -0.00013 0.00004 -0.00013 0.00029 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00000 -0.00007 0.00024 -0.00003 -0.00001 -0.00001 -0.00046 -0.00010 0.00032 0.00013 0.00033 0.00020 0.00000 0.00107 -0.00014 -0.00009 0.00110 0.00014 -0.00095 -0.00080 -0.00007 0.00089 0.00007 -0.00047 0.00022 0.00020 -0.00002 0.00026 0.00042 -0.00022 -0.00014 -0.00002 0.00083 0.00031 0.00020 0.00086 0.00251 0.00037 0.00203 0.00133 -0.00074 0.00175 -0.00032 0.00036 0.00100 0.00067 0.00131 0.00014 0.00001 0.00135 0.00122 -0.00211 0.00205 -0.00048 0.00367 1.94909 1.94614 1.88602 2.78717 2.79356 1.81992 1.82016 1.82121 1.81780 1.86105 1.86120 1.81802 3.22544 3.22627 1.81985 1.82010 1.82072 3.05575 1.99252 1.97058 1.97531 2.18077 2.15126 1.88672 2.14203 2.16663 1.88632 2.18757 1.86410 2.22872 2.22502 1.86396 2.19025 1.87057 2.15484 2.21904 3.11230 3.12317 3.16376 3.14063 3.13844 3.19026 3.19634 3.12510 3.12101 3.20251 1.59396 -1.95409 -0.70762 2.02751 2.19062 -0.47704 -1.79466 1.82087 2.10777 -0.70875 -1.85718 1.60948 -1.33545 1.91797 1.45410 -1.57567 1.96833 -1.26475 -1.58158 1.46852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.002854 0.001353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.470927e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4724316645 19 19 19 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) -0.0108638168 0.000000 1.031424 0.000000 1.029920 1.730436 0.000000 5.088802 5.799484 4.299790 0.000000 5.226722 4.389675 6.029781 9.356338 0.000000 3.235722 3.872131 3.803502 6.865998 6.862370 0.000000 2.507254 3.066261 1.478134 3.370342 7.251553 4.927058 0.000000 3.169840 3.695842 2.176807 3.750249 7.961637 5.234125 0.961946 0.000000 2.505585 1.474978 3.097488 6.989375 3.335511 4.979115 4.230622 4.789966 0.000000 3.140347 2.171148 3.813826 7.443609 2.395845 5.461155 4.969768 5.617885 0.984908 0.000000 3.147643 3.748072 2.179684 2.417613 7.718423 5.492147 0.984850 1.576058 4.905194 5.535487 0.000000 3.159817 2.166594 3.536472 7.342017 3.742676 5.699948 4.434558 4.869191 0.962054 1.576011 5.147981 0.000000 4.552788 3.707361 5.277001 8.475729 0.963205 6.557769 6.426887 7.162714 2.691557 1.706868 6.851863 3.127748 0.000000 5.056831 4.276056 5.693574 8.471003 1.546394 7.220442 6.733653 7.523369 3.374198 2.419413 7.038497 3.759668 0.963037 0.000000 4.567123 5.170381 3.720409 0.963058 8.734619 6.725842 2.691871 3.124886 6.270411 6.746926 1.707139 6.547401 7.830344 7.834704 0.000000 5.228708 5.704718 4.394694 1.546412 9.002251 7.601116 3.339413 3.742542 6.654166 7.072602 2.397686 6.852387 8.067872 7.979134 0.963160 0.000000 2.614432 3.183683 3.159423 6.646699 6.502447 0.963744 4.306842 4.561553 4.277489 4.876887 4.992558 4.914757 6.145399 6.846712 6.386348 7.228799 0.000000 3.299059 3.690238 3.815794 7.447628 6.794430 1.550929 4.898652 5.016966 4.576455 5.218467 5.672145 5.103477 6.521490 7.301787 7.152076 7.984157 0.963487 0.000000 0.998018 1.691328 1.692815 5.612023 5.592456 2.294447 3.063592 3.542744 3.020680 3.666078 3.756515 3.688081 5.050070 5.657077 5.198675 5.950751 1.617277 2.329169 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.638,-.1348;.8185,.1927,.3101;-.9039,.3531,.2652;-4.5495,-1.3422,-1.2594;4.7904,-1.3768,-.7049;.1604,3.6536,-1.297;-2.1887,-.1268,.8164;-2.6639,.2852,1.5443;2.0319,-.4045,.8987;2.7014,-.8872,.3611;-2.8294,-.6678,.3;2.0932,-.72,1.8054;3.8905,-1.6899,-.5635;3.8293,-2.5571,-.9778;-3.9396,-1.6285,-.5712;-4.1289,-2.5572,-.4002;.2065,3.2271,-.434;.5687,3.8723,.1832;.0981,1.6274,-.2221; 1.3942779 0.6423615 0.4800799 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289622894 -459.209289623 1 4.577445249622e+02 -1.607893537384e+03 4.254781549513e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.47D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.25D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.03D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.06D-08 2.27D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.84D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.860 0.502 49.590 -0.009 0.245 43.594 55.740 0.928 55.587 0.384 0.487 52.635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1009S Tue Jul 18 19:14:17 2023 -19.31393 -19.29328 -19.27235 -19.27225 -19.27127 -19.27125 -1.21925 -1.18068 -1.16736 -1.16512 -1.15445 -1.15173 -0.73236 -0.73048 -0.70298 -0.68874 -0.68833 -0.68227 -0.68213 -0.59300 -0.56259 -0.56042 -0.53696 -0.52027 -0.51404 -0.48517 -0.46992 -0.46941 -0.46379 -0.46368 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02244 -0.01806 -0.01599 -0.01326 -0.00754 -0.00206 0.02364 0.02580 0.02977 0.03741 0.04286 0.05505 0.05799 0.06411 0.07944 0.09117 0.09537 0.10379 0.10852 0.11245 0.12765 0.13850 0.14986 0.15484 0.16070 0.17187 0.17660 0.18964 0.19737 0.20566 0.24505 0.35047 0.36024 0.36286 0.36839 0.37221 0.37976 0.38162 0.38406 0.44226 0.44431 0.46407 0.48917 0.51848 0.75385 0.78090 0.78324 0.78829 0.79351 0.82183 0.83727 0.83966 0.85280 0.86510 0.86559 0.86844 0.88507 0.89375 0.91441 0.92638 0.94698 0.95299 1.09578 1.09963 1.10438 1.12013 1.12030 1.14275 1.15358 1.15402 1.19631 1.21939 1.22521 1.24809 1.26067 1.26596 1.31645 1.32386 1.34774 1.36082 1.38143 1.39817 1.40751 1.45997 1.47607 1.49051 1.53184 1.55997 1.57459 1.59518 1.60152 1.79726 1.80463 1.82931 1.84343 1.84475 1.89367 1.89787 1.90277 1.93513 1.94769 1.96697 2.14677 2.15643 2.21137 2.21887 2.22727 2.23869 2.25960 2.26288 2.33027 2.33608 2.42187 2.42389 2.42523 2.55280 2.58159 2.58890 2.62092 2.62309 2.93152 2.93293 2.93317 2.97714 2.98391 2.99819 2.99980 3.00011 3.01330 3.01456 3.12125 3.13085 3.15434 3.16668 3.17601 3.18675 3.19864 3.53010 3.55039 3.55220 3.56957 3.57988 3.60167 3.70030 3.71690 3.71855 3.72591 3.73740 3.74462 3.75941 4.78012 4.79427 4.79521 4.80751 4.82283 4.86749 5.17350 5.17594 5.21530 5.21986 5.26920 5.46473 5.48096 5.48226 5.53811 5.54253 5.66652 5.74465 49.68518 49.71339 49.71701 49.74260 49.76962 49.78383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714783 0.538294 0.542684 0.312007 0.309388 0.318601 -0.743878 0.309782 -0.739708 0.487840 0.488142 0.308862 -0.622985 0.311980 -0.623046 0.309437 -0.624761 0.317883 0.514261 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880456 0.054046 0.056995 -0.001617 -0.001603 0.011723 1.00000 8.58127561e-03 1.94521734e-01 -1.56395096e-01 5.28603078e+01 5.02337462e-01 4.95895834e+01 -9.18823628e-03 2.45440515e-01 4.35939137e+01 -0.8799 0.0007 0.0008 0.0010 1.3720 1.7140 14.7949 18.4048 34.3072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7942 18.4032 34.3071 49.0339 62.4334 67.5266 73.6756 93.0904 97.1463 107.6313 181.7123 185.2536 202.3815 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF82 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4724316645 19 19 19 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) -0.0108638168 0.000000 1.031424 0.000000 1.029920 1.730436 0.000000 5.088802 5.799484 4.299790 0.000000 5.226722 4.389675 6.029781 9.356338 0.000000 3.235722 3.872131 3.803502 6.865998 6.862370 0.000000 2.507254 3.066261 1.478134 3.370342 7.251553 4.927058 0.000000 3.169840 3.695842 2.176807 3.750249 7.961637 5.234125 0.961946 0.000000 2.505585 1.474978 3.097488 6.989375 3.335511 4.979115 4.230622 4.789966 0.000000 3.140347 2.171148 3.813826 7.443609 2.395845 5.461155 4.969768 5.617885 0.984908 0.000000 3.147643 3.748072 2.179684 2.417613 7.718423 5.492147 0.984850 1.576058 4.905194 5.535487 0.000000 3.159817 2.166594 3.536472 7.342017 3.742676 5.699948 4.434558 4.869191 0.962054 1.576011 5.147981 0.000000 4.552788 3.707361 5.277001 8.475729 0.963205 6.557769 6.426887 7.162714 2.691557 1.706868 6.851863 3.127748 0.000000 5.056831 4.276056 5.693574 8.471003 1.546394 7.220442 6.733653 7.523369 3.374198 2.419413 7.038497 3.759668 0.963037 0.000000 4.567123 5.170381 3.720409 0.963058 8.734619 6.725842 2.691871 3.124886 6.270411 6.746926 1.707139 6.547401 7.830344 7.834704 0.000000 5.228708 5.704718 4.394694 1.546412 9.002251 7.601116 3.339413 3.742542 6.654166 7.072602 2.397686 6.852387 8.067872 7.979134 0.963160 0.000000 2.614432 3.183683 3.159423 6.646699 6.502447 0.963744 4.306842 4.561553 4.277489 4.876887 4.992558 4.914757 6.145399 6.846712 6.386348 7.228799 0.000000 3.299059 3.690238 3.815794 7.447628 6.794430 1.550929 4.898652 5.016966 4.576455 5.218467 5.672145 5.103477 6.521490 7.301787 7.152076 7.984157 0.963487 0.000000 0.998018 1.691328 1.692815 5.612023 5.592456 2.294447 3.063592 3.542744 3.020680 3.666078 3.756515 3.688081 5.050070 5.657077 5.198675 5.950751 1.617277 2.329169 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.638,-.1348;.8185,.1927,.3101;-.9039,.3531,.2652;-4.5495,-1.3422,-1.2594;4.7904,-1.3768,-.7049;.1604,3.6536,-1.297;-2.1887,-.1268,.8164;-2.6639,.2852,1.5443;2.0319,-.4045,.8987;2.7014,-.8872,.3611;-2.8294,-.6678,.3;2.0932,-.72,1.8054;3.8905,-1.6899,-.5635;3.8293,-2.5571,-.9778;-3.9396,-1.6285,-.5712;-4.1289,-2.5572,-.4002;.2065,3.2271,-.434;.5687,3.8723,.1832;.0981,1.6274,-.2221; 1.3942779 0.6423615 0.4800799 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289622898 -459.209289623 1 4.577445264067e+02 -1.607893537922e+03 4.254781540449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT21.400S Tue Jul 18 19:14:20 2023 -19.31393 -19.29328 -19.27235 -19.27225 -19.27127 -19.27125 -1.21925 -1.18068 -1.16736 -1.16512 -1.15445 -1.15173 -0.73236 -0.73048 -0.70298 -0.68874 -0.68833 -0.68227 -0.68213 -0.59300 -0.56259 -0.56042 -0.53696 -0.52027 -0.51404 -0.48517 -0.46992 -0.46941 -0.46379 -0.46368 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02244 -0.01806 -0.01599 -0.01326 -0.00754 -0.00206 0.02364 0.02580 0.02977 0.03741 0.04286 0.05505 0.05799 0.06411 0.07944 0.09117 0.09537 0.10379 0.10852 0.11245 0.12765 0.13850 0.14986 0.15484 0.16070 0.17187 0.17660 0.18964 0.19737 0.20566 0.24505 0.35047 0.36024 0.36286 0.36839 0.37221 0.37976 0.38162 0.38406 0.44226 0.44431 0.46407 0.48917 0.51848 0.75385 0.78090 0.78324 0.78829 0.79351 0.82183 0.83727 0.83966 0.85280 0.86510 0.86559 0.86844 0.88507 0.89375 0.91441 0.92638 0.94698 0.95299 1.09578 1.09963 1.10438 1.12013 1.12030 1.14275 1.15358 1.15402 1.19631 1.21939 1.22521 1.24809 1.26067 1.26596 1.31645 1.32386 1.34774 1.36082 1.38143 1.39817 1.40751 1.45997 1.47607 1.49051 1.53184 1.55997 1.57459 1.59518 1.60152 1.79726 1.80463 1.82931 1.84343 1.84475 1.89367 1.89787 1.90277 1.93513 1.94769 1.96697 2.14677 2.15643 2.21137 2.21887 2.22727 2.23869 2.25960 2.26288 2.33027 2.33608 2.42187 2.42389 2.42523 2.55280 2.58159 2.58890 2.62092 2.62309 2.93152 2.93293 2.93317 2.97714 2.98391 2.99819 2.99979 3.00011 3.01330 3.01456 3.12125 3.13085 3.15434 3.16668 3.17601 3.18675 3.19864 3.53010 3.55039 3.55220 3.56957 3.57988 3.60167 3.70030 3.71690 3.71855 3.72591 3.73740 3.74462 3.75941 4.78012 4.79427 4.79521 4.80751 4.82283 4.86749 5.17350 5.17594 5.21530 5.21986 5.26920 5.46473 5.48096 5.48226 5.53811 5.54253 5.66652 5.74465 49.68518 49.71339 49.71701 49.74260 49.76962 49.78383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714783 0.538294 0.542684 0.312007 0.309389 0.318601 -0.743878 0.309782 -0.739708 0.487840 0.488141 0.308863 -0.622985 0.311980 -0.623046 0.309437 -0.624761 0.317883 0.514261 1.00000 0.0218 0.4944 -0.3975 0.6348 19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250 23.0686 1.8601 -24.9287 1.2319 0.1069 1.2250 -1.8525 55.9173 6.7013 11.2394 -107.0497 -45.3853 -4.1981 4.4984 -26.2144 -0.2810 -345.5610 -180.7041 -101.3277 9.2008 7.7788 80.9666 -17.0735 15.3417 -14.8086 -130.9692 -190.2875 -87.7986 115.6913 -19.1032 -15.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF82 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.384e-09 Dipole=-0.0802604,0.2086386,0.1113544 Quadrupole=15.7111751,1.2119418,-16.923117,4.0614831,4.8668483,-3.7320412 PG=C01 [X(H13O6)] 0 -0.1869929704 0.6207815079 0.0202202481 0 -0.7906868875 -0.1011439884 -0.4019310809 0 0.8101796529 0.5304632956 -0.2210776252 0 4.4925061173 0.188599599 1.9725032086 0 -4.3502162855 -2.5000263053 0.5169607226 0 -1.2668256419 3.6306192143 0.514929474 0 2.2417923801 0.3337292737 -0.5319793041 0 2.7025700181 0.7282986033 -1.2785307911 0 -1.7140119102 -1.1002369225 -0.9718815593 0 -2.3143644873 -1.6477887139 -0.4152788242 0 2.9124367256 0.0864700446 0.1455371308 0 -1.5578171558 -1.5718352683 -1.7957414988 0 -3.3899796041 -2.5739144083 0.5327403909 0 -3.1768249804 -3.3062162609 1.1207359248 0 4.0838282619 -0.368030579 1.3012167725 0 4.5226616982 -1.2243092534 1.3446751639 0 -1.0749313947 3.0657886521 -0.2420025602 0 -1.4901140356 3.4705663376 -1.011473404 0 -0.5398632381 1.5454731009 -0.1081097669 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF82 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4724316645 19 19 19 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) -0.0108638168 0.000000 1.031424 0.000000 1.029920 1.730436 0.000000 5.088802 5.799484 4.299790 0.000000 5.226722 4.389675 6.029781 9.356338 0.000000 3.235722 3.872131 3.803502 6.865998 6.862370 0.000000 2.507254 3.066261 1.478134 3.370342 7.251553 4.927058 0.000000 3.169840 3.695842 2.176807 3.750249 7.961637 5.234125 0.961946 0.000000 2.505585 1.474978 3.097488 6.989375 3.335511 4.979115 4.230622 4.789966 0.000000 3.140347 2.171148 3.813826 7.443609 2.395845 5.461155 4.969768 5.617885 0.984908 0.000000 3.147643 3.748072 2.179684 2.417613 7.718423 5.492147 0.984850 1.576058 4.905194 5.535487 0.000000 3.159817 2.166594 3.536472 7.342017 3.742676 5.699948 4.434558 4.869191 0.962054 1.576011 5.147981 0.000000 4.552788 3.707361 5.277001 8.475729 0.963205 6.557769 6.426887 7.162714 2.691557 1.706868 6.851863 3.127748 0.000000 5.056831 4.276056 5.693574 8.471003 1.546394 7.220442 6.733653 7.523369 3.374198 2.419413 7.038497 3.759668 0.963037 0.000000 4.567123 5.170381 3.720409 0.963058 8.734619 6.725842 2.691871 3.124886 6.270411 6.746926 1.707139 6.547401 7.830344 7.834704 0.000000 5.228708 5.704718 4.394694 1.546412 9.002251 7.601116 3.339413 3.742542 6.654166 7.072602 2.397686 6.852387 8.067872 7.979134 0.963160 0.000000 2.614432 3.183683 3.159423 6.646699 6.502447 0.963744 4.306842 4.561553 4.277489 4.876887 4.992558 4.914757 6.145399 6.846712 6.386348 7.228799 0.000000 3.299059 3.690238 3.815794 7.447628 6.794430 1.550929 4.898652 5.016966 4.576455 5.218467 5.672145 5.103477 6.521490 7.301787 7.152076 7.984157 0.963487 0.000000 0.998018 1.691328 1.692815 5.612023 5.592456 2.294447 3.063592 3.542744 3.020680 3.666078 3.756515 3.688081 5.050070 5.657077 5.198675 5.950751 1.617277 2.329169 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.638,-.1348;.8185,.1927,.3101;-.9039,.3531,.2652;-4.5495,-1.3422,-1.2594;4.7904,-1.3768,-.7049;.1604,3.6536,-1.297;-2.1887,-.1268,.8164;-2.6639,.2852,1.5443;2.0319,-.4045,.8987;2.7014,-.8872,.3611;-2.8294,-.6678,.3;2.0932,-.72,1.8054;3.8905,-1.6899,-.5635;3.8293,-2.5571,-.9778;-3.9396,-1.6285,-.5712;-4.1289,-2.5572,-.4002;.2065,3.2271,-.434;.5687,3.8723,.1832;.0981,1.6274,-.2221; 1.3942779 0.6423615 0.4800799 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289622898 -459.209289623 1 4.577445264067e+02 -1.607893537922e+03 4.254781540449e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT156.400S Tue Jul 18 19:14:42 2023 -19.31393 -19.29328 -19.27235 -19.27225 -19.27127 -19.27125 -1.21925 -1.18068 -1.16736 -1.16512 -1.15445 -1.15173 -0.73236 -0.73048 -0.70298 -0.68874 -0.68833 -0.68227 -0.68213 -0.59300 -0.56259 -0.56042 -0.53696 -0.52027 -0.51404 -0.48517 -0.46992 -0.46941 -0.46379 -0.46368 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02244 -0.01806 -0.01599 -0.01326 -0.00754 -0.00206 0.02364 0.02580 0.02977 0.03741 0.04286 0.05505 0.05799 0.06411 0.07944 0.09117 0.09537 0.10379 0.10852 0.11245 0.12765 0.13850 0.14986 0.15484 0.16070 0.17187 0.17660 0.18964 0.19737 0.20566 0.24505 0.35047 0.36024 0.36286 0.36839 0.37221 0.37976 0.38162 0.38406 0.44226 0.44431 0.46407 0.48917 0.51848 0.75385 0.78090 0.78324 0.78829 0.79351 0.82183 0.83727 0.83966 0.85280 0.86510 0.86559 0.86844 0.88507 0.89375 0.91441 0.92638 0.94698 0.95299 1.09578 1.09963 1.10438 1.12013 1.12030 1.14275 1.15358 1.15402 1.19631 1.21939 1.22521 1.24809 1.26067 1.26596 1.31645 1.32386 1.34774 1.36082 1.38143 1.39817 1.40751 1.45997 1.47607 1.49051 1.53184 1.55997 1.57459 1.59518 1.60152 1.79726 1.80463 1.82931 1.84343 1.84475 1.89367 1.89787 1.90277 1.93513 1.94769 1.96697 2.14677 2.15643 2.21137 2.21887 2.22727 2.23869 2.25960 2.26288 2.33027 2.33608 2.42187 2.42389 2.42523 2.55280 2.58159 2.58890 2.62092 2.62309 2.93152 2.93293 2.93317 2.97714 2.98391 2.99819 2.99979 3.00011 3.01330 3.01456 3.12125 3.13085 3.15434 3.16668 3.17601 3.18675 3.19864 3.53010 3.55039 3.55220 3.56957 3.57988 3.60167 3.70030 3.71690 3.71855 3.72591 3.73740 3.74462 3.75941 4.78012 4.79427 4.79521 4.80751 4.82283 4.86749 5.17350 5.17594 5.21530 5.21986 5.26920 5.46473 5.48096 5.48226 5.53811 5.54253 5.66652 5.74465 49.68518 49.71339 49.71701 49.74260 49.76962 49.78383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714783 0.538294 0.542684 0.312007 0.309389 0.318601 -0.743878 0.309782 -0.739708 0.487840 0.488141 0.308863 -0.622985 0.311980 -0.623046 0.309437 -0.624761 0.317883 0.514261 1.00000 0.0218 0.4944 -0.3975 0.6348 19.8078 -1.4007 -28.1895 1.2319 0.1069 1.2250 23.0686 1.8601 -24.9287 1.2319 0.1069 1.2250 -1.8525 55.9173 6.7013 11.2394 -107.0497 -45.3853 -4.1981 4.4984 -26.2144 -0.2810 -345.5610 -180.7041 -101.3277 9.2008 7.7788 80.9666 -17.0735 15.3417 -14.8086 -130.9692 -190.2875 -87.7986 115.6913 -19.1032 -15.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF82 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.384e-09 Dipole=-0.0802604,0.2086386,0.1113544 Quadrupole=15.7111751,1.2119418,-16.923117,4.0614831,4.8668483,-3.7320412 PG=C01 [X(H13O6)] 0 -0.1869929704 0.6207815079 0.0202202481 0 -0.7906868875 -0.1011439884 -0.4019310809 0 0.8101796529 0.5304632956 -0.2210776252 0 4.4925061173 0.188599599 1.9725032086 0 -4.3502162855 -2.5000263053 0.5169607226 0 -1.2668256419 3.6306192143 0.514929474 0 2.2417923801 0.3337292737 -0.5319793041 0 2.7025700181 0.7282986033 -1.2785307911 0 -1.7140119102 -1.1002369225 -0.9718815593 0 -2.3143644873 -1.6477887139 -0.4152788242 0 2.9124367256 0.0864700446 0.1455371308 0 -1.5578171558 -1.5718352683 -1.7957414988 0 -3.3899796041 -2.5739144083 0.5327403909 0 -3.1768249804 -3.3062162609 1.1207359248 0 4.0838282619 -0.368030579 1.3012167725 0 4.5226616982 -1.2243092534 1.3446751639 0 -1.0749313947 3.0657886521 -0.2420025602 0 -1.4901140356 3.4705663376 -1.011473404 0 -0.5398632381 1.5454731009 -0.1081097669 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.187,.6208,.0202;-.7907,-.1011,-.4019;.8102,.5305,-.2211;4.4925,.1886,1.9725;-4.3502,-2.5,.517;-1.2668,3.6306,.5149;2.2418,.3337,-.532;2.7026,.7283,-1.2785;-1.714,-1.1002,-.9719;-2.3144,-1.6478,-.4153;2.9124,.0865,.1455;-1.5578,-1.5718,-1.7957;-3.39,-2.5739,.5327;-3.1768,-3.3062,1.1207;4.0838,-.368,1.3012;4.5227,-1.2243,1.3447;-1.0749,3.0658,-.242;-1.4901,3.4706,-1.0115;-.5399,1.5455,-.1081; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF82 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 265.4724316645 19 19 19 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) -0.0108638168 0.000000 1.031424 0.000000 1.029920 1.730436 0.000000 5.088802 5.799484 4.299790 0.000000 5.226722 4.389675 6.029781 9.356338 0.000000 3.235722 3.872131 3.803502 6.865998 6.862370 0.000000 2.507254 3.066261 1.478134 3.370342 7.251553 4.927058 0.000000 3.169840 3.695842 2.176807 3.750249 7.961637 5.234125 0.961946 0.000000 2.505585 1.474978 3.097488 6.989375 3.335511 4.979115 4.230622 4.789966 0.000000 3.140347 2.171148 3.813826 7.443609 2.395845 5.461155 4.969768 5.617885 0.984908 0.000000 3.147643 3.748072 2.179684 2.417613 7.718423 5.492147 0.984850 1.576058 4.905194 5.535487 0.000000 3.159817 2.166594 3.536472 7.342017 3.742676 5.699948 4.434558 4.869191 0.962054 1.576011 5.147981 0.000000 4.552788 3.707361 5.277001 8.475729 0.963205 6.557769 6.426887 7.162714 2.691557 1.706868 6.851863 3.127748 0.000000 5.056831 4.276056 5.693574 8.471003 1.546394 7.220442 6.733653 7.523369 3.374198 2.419413 7.038497 3.759668 0.963037 0.000000 4.567123 5.170381 3.720409 0.963058 8.734619 6.725842 2.691871 3.124886 6.270411 6.746926 1.707139 6.547401 7.830344 7.834704 0.000000 5.228708 5.704718 4.394694 1.546412 9.002251 7.601116 3.339413 3.742542 6.654166 7.072602 2.397686 6.852387 8.067872 7.979134 0.963160 0.000000 2.614432 3.183683 3.159423 6.646699 6.502447 0.963744 4.306842 4.561553 4.277489 4.876887 4.992558 4.914757 6.145399 6.846712 6.386348 7.228799 0.000000 3.299059 3.690238 3.815794 7.447628 6.794430 1.550929 4.898652 5.016966 4.576455 5.218467 5.672145 5.103477 6.521490 7.301787 7.152076 7.984157 0.963487 0.000000 0.998018 1.691328 1.692815 5.612023 5.592456 2.294447 3.063592 3.542744 3.020680 3.666078 3.756515 3.688081 5.050070 5.657077 5.198675 5.950751 1.617277 2.329169 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0014,.638,-.1348;.8185,.1927,.3101;-.9039,.3531,.2652;-4.5495,-1.3422,-1.2594;4.7904,-1.3768,-.7049;.1604,3.6536,-1.297;-2.1887,-.1268,.8164;-2.6639,.2852,1.5443;2.0319,-.4045,.8987;2.7014,-.8872,.3611;-2.8294,-.6678,.3;2.0932,-.72,1.8054;3.8905,-1.6899,-.5635;3.8293,-2.5571,-.9778;-3.9396,-1.6285,-.5712;-4.1289,-2.5572,-.4002;.2065,3.2271,-.434;.5687,3.8723,.1832;.0981,1.6274,-.2221; 1.3942779 0.6423615 0.4800799 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= 351 RedAO= T EigKep= 4.68D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949263006 -459.227384156214 -0.012434893208 -459.227429254465 -0.000045098251 -459.227460775159 -0.000031520694 -459.227468912048 -0.000008136890 -459.227469007178 -0.000000095129 -459.227469036498 -0.000000029320 -459.227469036961 -0.000000000463 -459.227469036977 -0.000000000016 -459.227469037 9 4.577001035740e+02 -1.607866539794e+03 4.254773993352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT332.300S Tue Jul 18 19:15:24 2023 -19.31501 -19.29340 -19.27221 -19.27215 -19.27214 -19.27207 -1.21975 -1.17998 -1.16699 -1.16448 -1.15381 -1.15129 -0.73261 -0.73078 -0.70208 -0.68868 -0.68827 -0.68101 -0.68089 -0.59359 -0.56300 -0.56077 -0.53792 -0.52079 -0.51574 -0.48644 -0.47179 -0.47118 -0.46475 -0.46466 -0.12614 -0.10561 -0.10524 -0.07796 -0.06574 -0.03373 -0.02404 -0.01991 -0.01767 -0.01372 -0.00856 -0.00290 0.02226 0.02464 0.02917 0.03625 0.04057 0.05228 0.05543 0.06224 0.07820 0.08983 0.09248 0.09969 0.10633 0.10847 0.12291 0.13318 0.14536 0.14637 0.15590 0.16584 0.17236 0.18390 0.19108 0.20035 0.23927 0.33608 0.34368 0.34853 0.35018 0.35409 0.36394 0.36659 0.36715 0.41567 0.42079 0.43397 0.45648 0.46186 0.47542 0.49184 0.49455 0.49837 0.50030 0.51194 0.53695 0.53745 0.57435 0.58384 0.60263 0.60960 0.61560 0.62079 0.63502 0.64747 0.65483 0.66185 0.67481 0.68117 0.72119 0.73255 0.74467 0.77057 0.77989 0.80422 0.80696 0.81426 0.82689 0.83407 0.84454 0.86373 0.86688 0.87316 0.88045 0.88425 0.89954 0.90613 0.90979 0.96008 0.96663 0.97371 0.98445 0.98790 0.99791 1.01023 1.01453 1.02522 1.03403 1.03786 1.05056 1.05547 1.06413 1.06770 1.07373 1.09627 1.12779 1.14236 1.15845 1.18314 1.20594 1.22473 1.22766 1.24663 1.25829 1.27744 1.31126 1.33211 1.34355 1.35099 1.36001 1.38368 1.39613 1.41207 1.41569 1.45563 1.47155 1.49005 1.50885 1.51727 1.54811 1.58127 1.60617 1.61479 1.62411 1.76236 1.78136 1.80621 2.06631 2.08299 2.08958 2.13478 2.15769 2.55065 2.55189 2.55394 2.59582 2.59776 2.60953 2.63390 2.64390 2.66512 2.73144 2.75490 2.78372 2.86027 2.90242 2.91161 2.91329 2.96510 2.97811 3.03049 3.04003 3.07798 3.09434 3.10635 3.11107 3.11291 3.13100 3.14507 3.14951 3.16410 3.17877 3.19077 3.20444 3.20729 3.21071 3.23545 3.25200 3.27402 3.28060 3.36050 3.36350 3.37969 3.43836 3.44733 3.53790 3.55262 3.55586 3.65291 3.65717 3.70440 3.78923 3.81176 3.81241 3.82378 3.83663 3.85765 3.87335 3.87508 3.88177 3.90344 3.94845 4.02004 4.03219 4.07631 4.08120 4.09945 4.14834 4.15953 4.23583 4.25038 4.42648 4.44239 4.44434 4.49039 4.52369 4.56885 4.62751 4.64956 4.64980 4.76638 4.77434 4.77906 4.79328 4.84790 4.84890 4.86553 4.89743 4.91314 4.96738 4.97751 4.98269 5.00947 5.05692 5.06168 5.07445 5.08929 5.09369 5.09547 5.09682 5.11617 5.15556 5.16796 5.19809 5.22368 5.26917 5.30262 5.31242 5.31798 5.32413 5.33004 5.33145 5.36584 5.37655 5.39425 5.42565 5.43832 5.44254 5.44539 5.44554 5.46203 5.55326 5.55454 5.61644 5.63017 5.64055 5.64207 5.66850 5.68098 5.71376 5.74698 6.54573 6.60414 6.77259 6.80263 6.82377 6.85679 6.87892 6.88022 6.88059 6.88130 6.89774 6.94209 6.96429 14.17725 14.18825 14.18887 14.19295 14.20070 14.20795 14.21096 14.21356 14.22022 14.22561 14.25306 14.25917 14.30693 14.33834 14.34363 14.36025 14.37316 14.41804 14.51547 14.53362 14.53491 14.54892 14.55243 14.68588 14.74512 14.92565 14.92875 14.93181 14.95507 14.95540 49.78812 49.83556 49.83755 49.84911 49.89676 49.92950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.747139 0.569223 0.567635 0.253639 0.251852 0.255004 -0.654879 0.239212 -0.656142 0.454390 0.453086 0.239862 -0.497564 0.253458 -0.497540 0.251786 -0.496451 0.254625 0.505942 1.00000 0.0264 0.5266 -0.3908 0.6563 18.7026 -2.0394 -28.1839 1.2263 0.1332 1.1564 22.5428 1.8008 -24.3436 1.2263 0.1332 1.1564 -1.2868 54.6343 6.7526 10.6509 -103.6596 -43.8593 -4.2281 4.6509 -25.3618 -0.0909 -377.9517 -192.3810 -101.4079 9.4198 8.1227 78.7711 -16.1980 15.3310 -15.0479 -138.7323 -192.3069 -88.4849 111.7203 -18.7955 -15.7513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF82 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.227469 RMSD=3.348e-09 Dipole=-0.0847629,0.219673,0.1059755 Quadrupole=15.3566899,1.1766927,-16.5333826,3.9546401,4.7702956,-3.6101504 PG=C01 [X(H13O6)] 0 -0.1869929704 0.6207815079 0.0202202481 0 -0.7906868875 -0.1011439884 -0.4019310809 0 0.8101796529 0.5304632956 -0.2210776252 0 4.4925061173 0.188599599 1.9725032086 0 -4.3502162855 -2.5000263053 0.5169607226 0 -1.2668256419 3.6306192143 0.514929474 0 2.2417923801 0.3337292737 -0.5319793041 0 2.7025700181 0.7282986033 -1.2785307911 0 -1.7140119102 -1.1002369225 -0.9718815593 0 -2.3143644873 -1.6477887139 -0.4152788242 0 2.9124367256 0.0864700446 0.1455371308 0 -1.5578171558 -1.5718352683 -1.7957414988 0 -3.3899796041 -2.5739144083 0.5327403909 0 -3.1768249804 -3.3062162609 1.1207359248 0 4.0838282619 -0.368030579 1.3012167725 0 4.5226616982 -1.2243092534 1.3446751639 0 -1.0749313947 3.0657886521 -0.2420025602 0 -1.4901140356 3.4705663376 -1.011473404 0 -0.5398632381 1.5454731009 -0.1081097669