Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF92 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9806,-1.3253,3.4013;.3319,2.9891,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187971/Gau-24903.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187971/" 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/ CONF92 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 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 1.001 1.0414 1.0418 1.5966 1.4407 0.9595 0.9603 0.9607 0.9854 0.9604 1.4392 1.6782 0.9594 0.9591 0.986 1.677 0.9593 0.9606 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 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 110.7352 110.4422 111.6514 107.1225 118.9896 117.4869 123.54 128.7068 106.8739 117.4729 121.1314 106.8693 122.5284 106.8062 126.6569 121.2885 119.8946 106.7124 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 7 13 1 1 1 7 13 1 2 3 8 14 19 2 3 8 14 19 17 13 9 15 7 17 13 9 15 7 5 11 18 12 6 5 11 18 12 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2193 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 177.0579 182.7778 185.5914 177.2026 180.1335 179.293 177.8844 178.5554 179.9329 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 16 -97.6018 129.3584 139.3637 6.3239 -5.6804 129.7469 117.0583 -107.5144 111.7585 -109.5255 -11.8896 126.8264 -88.6616 102.2317 134.84 -34.2667 136.1344 -20.5552 -86.0091 117.3014 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 320 216 269.0439086882 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= 4.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 28 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00071 0.00146 0.00167 0.00222 0.00228 0.00243 0.00269 0.00464 0.00587 0.01185 0.01328 0.01496 0.01592 0.01648 0.01870 0.02186 0.02705 0.02893 0.03142 0.03250 0.03767 0.05502 0.06107 0.07773 0.09770 0.12009 0.12909 0.13682 0.13798 0.14626 0.15181 0.15559 0.15745 0.16058 0.16066 0.16194 0.17791 0.39782 0.41215 0.46515 0.49599 0.50334 0.55334 0.55389 0.55445 0.55582 0.55613 0.55657 0.55858 0.56242 -1.44174715e-09 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 1.88603 1.94617 1.94910 3.05563 2.79341 1.82011 1.81780 1.82072 1.86119 1.81802 2.78712 3.22547 1.82016 1.81985 1.86105 3.22628 1.81992 1.82121 1.97537 1.97064 1.99260 1.88632 2.14196 2.16669 2.18754 2.22880 1.86408 2.18084 2.15125 1.88672 2.18983 1.86394 2.22548 2.21917 2.15479 1.87056 3.13848 3.12321 3.13364 3.14062 3.11230 3.20258 3.19636 3.11155 3.12087 3.19031 -1.79491 1.82062 2.19013 -0.47753 -0.70837 2.02693 1.59344 -1.95444 1.60914 -1.85724 -0.70935 2.10746 -1.58143 1.46903 1.96849 -1.26424 1.91826 -1.33496 -1.57514 1.45483 -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 0.00001 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 -0.00001 -0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00006 0.00005 -0.00001 0.00008 -0.00001 -0.00005 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00010 0.00016 0.00006 0.00012 0.00039 0.00033 0.00042 0.00035 0.00010 0.00005 0.00005 0.00001 0.00003 0.00008 0.00009 0.00014 -0.00013 0.00017 -0.00020 0.00010 -0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00008 0.00003 0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00007 -0.00001 0.00004 -0.00004 -0.00004 -0.00008 0.00001 -0.00003 -0.00002 -0.00016 -0.00009 -0.00023 -0.00022 -0.00020 -0.00031 -0.00030 -0.00001 -0.00002 -0.00001 0.00005 0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00005 -0.00000 -0.00000 0.00001 -0.00008 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00008 0.00005 -0.00001 0.00014 -0.00001 -0.00011 -0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00005 0.00007 -0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00011 0.00012 0.00011 0.00011 0.00047 0.00032 0.00046 0.00031 0.00006 -0.00003 0.00006 -0.00002 0.00001 -0.00008 0.00000 -0.00009 -0.00035 -0.00003 -0.00052 -0.00020 1.88602 1.94615 1.94909 3.05568 2.79349 1.82011 1.81780 1.82072 1.86120 1.81802 2.78715 3.22542 1.82016 1.81985 1.86105 3.22620 1.81992 1.82121 1.97537 1.97063 1.99261 1.88632 2.14200 2.16666 2.18755 2.22877 1.86408 2.18076 2.15130 1.88670 2.18997 1.86393 2.22537 2.21915 2.15479 1.87056 3.13847 3.12318 3.13359 3.14069 3.11230 3.20255 3.19634 3.11154 3.12087 3.19029 -1.79480 1.82073 2.19024 -0.47742 -0.70791 2.02725 1.59390 -1.95413 1.60920 -1.85726 -0.70929 2.10743 -1.58141 1.46895 1.96849 -1.26433 1.91791 -1.33499 -1.57565 1.45463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000938 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.801644e-09 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 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 0.998 1.0299 1.0314 1.617 1.4782 0.9632 0.9619 0.9635 0.9849 0.9621 1.4749 1.7068 0.9632 0.963 0.9848 1.7073 0.9631 0.9637 -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 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 113.1802 112.9092 114.1676 108.0782 122.7255 124.1423 125.3367 127.7006 106.8037 124.953 123.2577 108.1009 125.468 106.7956 127.5107 127.1491 123.4601 107.1753 -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 7 13 1 1 1 7 13 2 3 8 14 19 2 3 8 14 17 13 9 15 7 17 13 9 15 5 11 18 12 6 5 11 18 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8219 -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 = 0.0 178.9465 179.5444 179.9443 178.3218 183.4944 183.1379 178.2785 178.8125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 -102.8408 104.3136 125.4854 -27.3602 -40.5868 116.1348 91.2972 -111.9813 92.1968 -106.4118 -40.643 120.7484 -90.609 84.169 112.7861 -72.4359 109.9082 -76.4875 -90.2488 -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) -0.0112490632 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:.0181,.6666,.0783;.1096,1.5663,-.3509;.9484,.2094,.1781;3.6169,-2.3993,2.4987;2.9742,-.0504,-.1427;.0109,3.1693,-1.9276;-1.5679,-.6982,-1.2537;-2.509,-.7589,-.968;-4.1259,-.9273,-.5516;-4.8471,-.8319,-1.1772;-1.2951,-1.5803,-1.5181;-4.519,-.9692,.3222;2.214,-.4735,.2638;2.5252,-.8657,1.1133;3.2089,-1.531,2.4925;2.9807,-1.3253,3.4013;.3319,2.9892,-1.0403;.2024,3.7934,-.5311;-.6465,.0722,-.4606; 0.000000 1.001034 0.000000 1.041410 1.680710 0.000000 5.311300 6.012331 4.394475 0.000000 3.049841 3.295917 2.067417 3.592756 0.000000 3.207363 2.250610 3.751551 7.975298 4.725812 0.000000 2.480314 2.959150 3.034020 6.622392 4.720605 4.231291 0.000000 3.084264 3.555844 3.768885 7.227385 5.589992 4.764568 0.985376 0.000000 4.484438 4.919135 5.251048 8.451195 7.165751 5.982367 2.662538 1.678193 0.000000 5.243242 5.567987 6.042267 9.359939 7.928028 6.338165 3.282874 2.348631 0.959429 0.000000 3.053103 3.638192 3.333681 6.397922 4.739129 4.942853 0.960427 1.565453 3.061673 3.645963 0.000000 4.829133 5.320298 5.594873 8.542593 7.563649 6.535171 3.356539 2.397770 0.959118 1.540980 3.762159 0.000000 2.481240 2.994601 1.440666 3.266715 0.960315 4.788163 4.081176 4.889318 6.408275 7.215582 4.088314 6.751533 0.000000 3.115245 3.727433 2.125227 2.337360 1.563330 5.643581 4.731157 5.448479 6.856620 7.719995 4.693596 7.089260 0.986022 0.000000 4.564998 5.223427 3.673575 0.959475 3.031793 7.201208 6.127412 6.727950 7.964369 8.880030 6.031072 8.046554 2.659888 1.676979 0.000000 4.877158 5.539263 4.107798 1.540487 3.766355 7.577456 6.538419 7.038975 8.141705 9.081822 6.522846 8.114968 3.340176 2.377689 0.959299 0.000000 2.596915 1.596607 3.097039 7.235413 4.126231 0.960681 4.153452 4.703604 5.954009 6.437504 4.873955 6.407536 4.151284 4.930312 6.417866 6.734788 0.000000 3.190905 2.236251 3.728852 7.693359 4.754769 1.541584 4.881576 5.316525 6.404663 6.878049 5.665050 6.760286 4.783809 5.459471 6.821251 7.027259 0.960628 0.000000 1.041803 1.678064 1.723509 5.748283 3.636678 3.489404 1.439232 2.101667 3.621313 4.356151 2.066344 4.085821 3.000877 3.662857 5.114238 5.479370 3.130775 3.817370 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:.0186,.5767,-.3342;.1837,1.5639,-.3165;-.915,.3518,.0686;-4.5017,-2.1871,.0369;-2.6716,.7176,1.0957;1.0332,3.5477,.3222;1.8655,-.5653,.8644;2.6118,-.9477,.3469;3.9173,-1.6361,-.4519;4.8303,-1.5013,-.1897;1.6375,-1.2031,1.5453;3.9344,-2.0782,-1.3029;-2.1712,.0084,.6848;-2.8224,-.5723,.2255;-4.0459,-1.4982,-.4512;-4.1708,-1.6894,-1.3829;.3777,3.1475,-.2548;.3721,3.6625,-1.0657;.783,.071,.1611; 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0.000000 0.998045 0.000000 1.029868 1.692896 0.000000 5.229596 5.952022 4.395523 0.000000 3.170106 3.543279 2.177086 3.742474 0.000000 3.299032 2.329058 3.815968 7.985689 5.018021 0.000000 2.505488 3.020990 3.097263 6.653079 4.790110 4.577520 0.000000 3.140900 3.666676 3.814308 7.072466 5.618594 5.219189 0.984902 0.000000 4.554440 5.051584 5.278533 8.069201 7.164174 6.522487 2.691531 1.706844 0.000000 5.228392 5.594025 6.031333 9.003572 7.963222 6.795555 3.336193 2.396409 0.963188 0.000000 3.159640 3.688196 3.536245 6.851113 4.869310 5.104356 0.962053 1.575957 3.127238 3.742926 0.000000 5.057284 5.657325 5.694083 7.979494 7.524092 7.301646 3.373588 2.418912 0.963025 1.546435 3.759312 0.000000 2.507279 3.063764 1.478210 3.339878 0.961937 4.899077 4.230389 4.970268 6.428380 7.253084 4.434384 6.734321 0.000000 3.147749 3.757008 2.179838 2.398073 1.576026 5.673021 4.904217 5.535307 6.852875 7.719468 5.146988 7.038516 0.984823 0.000000 4.567607 5.199673 3.720863 0.963160 3.124802 7.153520 6.269090 6.746439 7.831256 8.735542 6.545969 7.834425 2.691980 1.707273 0.000000 5.088840 5.612700 4.299842 1.546360 3.750271 7.448996 6.987691 7.442611 8.476087 9.356689 7.340332 8.469901 3.370182 2.417563 0.963060 0.000000 2.614143 1.616968 3.159159 7.229995 4.561919 0.963482 4.278103 4.877468 6.146713 6.503910 4.915134 6.846660 4.306684 4.992932 6.387396 6.647607 0.000000 3.235057 2.293858 3.802767 7.601899 5.233998 1.550964 4.979455 5.461500 6.559061 6.863850 5.700118 7.220081 4.926351 5.491997 6.726435 6.866388 0.963742 0.000000 1.031418 1.691552 1.730380 5.704815 3.696161 3.690688 1.474881 2.171615 3.708534 4.391021 2.166460 4.276193 3.066273 3.747735 5.170107 5.798794 3.183814 3.871912 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:.0011,.6388,-.1348;.0981,1.6283,-.2219;-.9042,.3538,.265;-4.1289,-2.5583,-.3994;-2.6647,.2852,1.5439;.569,3.873,.1832;2.0311,-.4054,.8978;2.7012,-.8874,.3605;3.8918,-1.6898,-.5625;4.7917,-1.3768,-.7041;2.0924,-.7209,1.8046;3.8296,-2.556,-.9788;-2.1892,-.1261,.8158;-2.8294,-.668,.2997;-3.9392,-1.6297,-.571;-4.5484,-1.344,-1.26;.2063,3.2277,-.4336;.1599,3.6538,-1.2967;.8181,.193,.3097; 1.3939060 0.6423400 0.4799580 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. 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 3.04460042e-01 1.09684965e-03 -4.94098858e-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 0.000123361 0.000200197 0.000061481 0.000001674 -0.001041499 0.000669585 -0.002105293 0.000902346 -0.000195063 0.001959764 -0.003732604 0.000186604 0.002755851 0.000767806 -0.001781847 -0.000506578 0.000912711 -0.003751364 -0.000492020 0.000499743 0.000144618 -0.001180301 -0.000382217 -0.000070536 0.003208470 0.000274531 -0.000827211 -0.003114403 0.000317078 -0.002685659 0.000646053 -0.002662989 -0.001798929 -0.001509846 -0.000482865 0.003769867 -0.000379742 -0.000664739 0.000335997 0.000671543 -0.000560645 0.000662024 -0.001257394 0.001809218 -0.002740740 -0.000474477 0.001135599 0.003914144 0.000337398 -0.002263126 0.001121065 0.000081411 0.003581711 0.001894714 0.001234529 0.001389743 0.001091251 0.003914144 0.001714065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209289299471 -459.209289678366 -0.000000378895 -459.209289681571 -0.000000003206 -459.209289681821 -0.000000000250 -459.209289681946 -0.000000000125 -459.209289682 5 4.577446633265e+02 -1.607878820012e+03 4.254708080559e+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) PT7817.900S Tue Jul 18 19:25:05 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 -0.680843 0.482639 0.511601 0.307513 0.299853 0.310684 -0.716614 0.487818 -0.620605 0.309733 0.302417 0.312802 -0.714385 0.482272 -0.612859 0.311089 -0.600766 0.315067 0.512582 1.00000 -19.31391 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21923 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68872 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46989 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01599 -0.01326 -0.00755 -0.00204 0.02363 0.02581 0.02979 0.03741 0.04285 0.05505 0.05798 0.06410 0.07946 0.09119 0.09538 0.10381 0.10853 0.11248 0.12771 0.13854 0.14985 0.15480 0.16067 0.17183 0.17661 0.18968 0.19741 0.20568 0.24505 0.35048 0.36026 0.36285 0.36839 0.37224 0.37977 0.38162 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78326 0.78826 0.79349 0.82178 0.83709 0.83964 0.85275 0.86512 0.86563 0.86853 0.88514 0.89381 0.91452 0.92639 0.94698 0.95294 1.09586 1.09972 1.10437 1.12016 1.12029 1.14281 1.15361 1.15404 1.19633 1.21945 1.22520 1.24818 1.26065 1.26599 1.31638 1.32422 1.34792 1.36100 1.38153 1.39810 1.40747 1.45993 1.47606 1.49037 1.53187 1.56005 1.57468 1.59515 1.60151 1.79744 1.80468 1.82932 1.84345 1.84478 1.89365 1.89787 1.90281 1.93510 1.94766 1.96692 2.14716 2.15667 2.21132 2.21894 2.22737 2.23872 2.25970 2.26295 2.33025 2.33614 2.42187 2.42386 2.42523 2.55287 2.58157 2.58890 2.62100 2.62304 2.93157 2.93277 2.93319 2.97700 2.98369 2.99790 2.99987 3.00002 3.01320 3.01450 3.12136 3.13083 3.15435 3.16670 3.17602 3.18686 3.19869 3.53010 3.55044 3.55225 3.56958 3.57979 3.60200 3.70034 3.71694 3.71853 3.72594 3.73745 3.74462 3.75949 4.78011 4.79426 4.79519 4.80748 4.82288 4.86729 5.17347 5.17586 5.21532 5.21988 5.26927 5.46475 5.48096 5.48232 5.53814 5.54255 5.66683 5.74482 49.68520 49.71342 49.71701 49.74261 49.76964 49.78388 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 -0.714907 0.514337 0.542675 0.309451 0.309796 0.317940 -0.739838 0.487958 -0.623044 0.309465 0.308810 0.311934 -0.743932 0.488132 -0.623046 0.311968 -0.624761 0.318574 0.538490 1.00000 9.01436387e-03 1.95084262e-01 -1.58297416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0229 0.4959 -0.4024 0.6390 19.7957 -1.3976 -28.1814 1.2548 0.0912 1.2309 23.0568 1.8635 -24.9203 1.2548 0.0912 1.2309 -1.7534 55.9882 6.6712 11.1670 -107.0360 -45.4161 -4.1984 4.4709 -26.2268 -0.2466 -346.0251 -180.9398 -101.1824 9.5217 7.4623 81.3216 -17.0825 15.3009 -14.7645 -131.1124 -190.1882 -87.7911 115.8245 -19.1230 -15.8966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 9.892E-9 2.898E-6 12.16781,-2.8841068,-9.2837032,1.5330756,11.262229,-8.4123257 C01 [X(H13O6)] -0.0191685 0.244412 0.0556107 0.000000543 0.000000624 0.000002058 -0.000000288 -0.000005658 0.000000277 -0.000006659 0.000003555 -0.000003522 -0.000000071 0.000002011 0.000000876 -0.000001041 0.000002030 -0.000000880 -0.000000194 -0.000001875 0.000000124 -0.000002216 -0.000000047 0.000000395 -0.000000486 -0.000001968 -0.000001032 -0.000006358 0.000000061 0.000001633 0.000002898 0.000000503 -0.000000612 0.000000079 0.000000143 0.000000552 0.000003397 0.000000154 -0.000001252 0.000005666 -0.000004912 0.000001870 0.000000696 0.000003640 0.000001850 -0.000000271 -0.000009934 0.000002152 -0.000000607 0.000003990 -0.000004615 0.000000269 0.000006299 0.000000235 0.000000202 -0.000000603 -0.000000362 0.000004440 0.000001987 0.000000251 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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF92 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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; Optimization basicity/ CONF92 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/CONF92/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 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 0.998 1.0299 1.0314 1.617 1.4782 0.9632 0.9619 0.9635 0.9849 0.9621 1.4749 1.7068 0.9632 0.963 0.9848 1.7073 0.9631 0.9637 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 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 113.1802 112.9092 114.1676 108.0782 122.7255 124.1423 125.3367 127.7006 106.8037 124.953 123.2577 108.1009 125.468 106.7956 127.5107 127.1491 123.4601 107.1753 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 7 13 1 1 1 7 13 1 2 3 8 14 19 2 3 8 14 19 17 13 9 15 7 17 13 9 15 7 5 11 18 12 6 5 11 18 12 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8219 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 178.9465 179.5444 179.9443 178.3218 183.4944 183.1379 178.2785 178.8125 182.791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 16 -102.8408 104.3136 125.4854 -27.3602 -40.5868 116.1348 91.2972 -111.9813 92.1968 -106.4118 -40.643 120.7484 -90.609 84.169 112.7861 -72.4359 109.9082 -76.4875 -90.2488 83.3556 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 0.00189 0.00550 0.01112 0.01239 0.01458 0.01488 0.01531 0.01708 0.01880 0.01942 0.01987 0.02077 0.02151 0.02319 0.02465 0.02504 0.02745 0.02915 0.03055 0.03179 0.03707 0.04447 0.07339 0.07899 0.09282 0.09346 0.10330 0.10356 0.10361 0.35352 0.36235 0.42742 0.46357 0.46420 0.53387 0.53514 0.53517 0.53828 0.54019 0.54023 0.54110 0.54155 Angle between quadratic step and forces= 69.97 degrees. 1 2 0.00041944 0.00000010 0.00000006 0.00000001 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 1.88603 1.94617 1.94910 3.05563 2.79341 1.82011 1.81780 1.82072 1.86119 1.81802 2.78712 3.22547 1.82016 1.81985 1.86105 3.22628 1.81992 1.82121 1.97537 1.97064 1.99260 1.88632 2.14196 2.16669 2.18754 2.22880 1.86408 2.18084 2.15125 1.88672 2.18983 1.86394 2.22548 2.21917 2.15479 1.87056 3.13848 3.12321 3.13364 3.14062 3.11230 3.20258 3.19636 3.11155 3.12087 3.19031 -1.79491 1.82062 2.19013 -0.47753 -0.70837 2.02693 1.59344 -1.95444 1.60914 -1.85724 -0.70935 2.10746 -1.58143 1.46903 1.96849 -1.26424 1.91826 -1.33496 -1.57514 1.45483 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00012 0.00015 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00008 -0.00000 0.00007 -0.00006 0.00003 -0.00008 0.00003 -0.00007 0.00001 0.00001 0.00042 0.00003 -0.00047 -0.00013 0.00006 0.00000 -0.00005 -0.00004 -0.00008 0.00001 -0.00000 -0.00007 -0.00002 0.00002 0.00015 -0.00005 0.00024 0.00022 0.00046 0.00044 0.00071 0.00055 0.00048 0.00033 0.00033 0.00005 0.00059 0.00031 -0.00017 -0.00050 -0.00019 -0.00052 -0.00031 -0.00052 -0.00054 -0.00074 -0.00001 -0.00003 -0.00001 0.00012 0.00015 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00008 -0.00000 0.00007 -0.00006 0.00003 -0.00008 0.00003 -0.00007 0.00001 0.00001 0.00042 0.00003 -0.00047 -0.00013 0.00006 0.00000 -0.00005 -0.00004 -0.00008 0.00001 -0.00000 -0.00007 -0.00002 0.00002 0.00015 -0.00005 0.00024 0.00022 0.00046 0.00044 0.00071 0.00055 0.00048 0.00033 0.00033 0.00005 0.00059 0.00031 -0.00017 -0.00050 -0.00019 -0.00052 -0.00031 -0.00052 -0.00054 -0.00074 1.88602 1.94614 1.94909 3.05575 2.79356 1.82010 1.81780 1.82072 1.86120 1.81802 2.78718 3.22544 1.82016 1.81985 1.86105 3.22627 1.81992 1.82121 1.97531 1.97058 1.99252 1.88632 2.14203 2.16663 2.18757 2.22871 1.86411 2.18077 2.15126 1.88673 2.19025 1.86396 2.22502 2.21904 2.15484 1.87057 3.13844 3.12317 3.13356 3.14063 3.11230 3.20251 3.19634 3.11157 3.12101 3.19026 -1.79468 1.82083 2.19060 -0.47708 -0.70766 2.02749 1.59392 -1.95411 1.60947 -1.85719 -0.70876 2.10776 -1.58160 1.46853 1.96829 -1.26476 1.91794 -1.33548 -1.57568 1.45409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001160 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.456414e-09 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 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 0.998 1.0299 1.0314 1.617 1.4782 0.9632 0.9619 0.9635 0.9849 0.9621 1.4749 1.7068 0.9632 0.963 0.9848 1.7073 0.9631 0.9637 -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 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 113.1802 112.9092 114.1676 108.0782 122.7255 124.1423 125.3367 127.7006 106.8037 124.953 123.2577 108.1009 125.468 106.7956 127.5107 127.1491 123.4601 107.1753 -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 7 13 1 1 1 7 13 2 3 8 14 19 2 3 8 14 17 13 9 15 7 17 13 9 15 5 11 18 12 6 5 11 18 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8219 -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 = 0.0 178.9465 179.5444 179.9443 178.3218 183.4944 183.1379 178.2785 178.8125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 -102.8408 104.3136 125.4854 -27.3602 -40.5868 116.1348 91.2972 -111.9813 92.1968 -106.4118 -40.643 120.7484 -90.609 84.169 112.7861 -72.4359 109.9082 -76.4875 -90.2488 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4649222745 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) -0.0108633271 0.000000 0.998045 0.000000 1.029868 1.692896 0.000000 5.229596 5.952022 4.395523 0.000000 3.170106 3.543279 2.177086 3.742474 0.000000 3.299032 2.329058 3.815968 7.985689 5.018021 0.000000 2.505488 3.020990 3.097263 6.653079 4.790110 4.577520 0.000000 3.140900 3.666676 3.814308 7.072466 5.618594 5.219189 0.984902 0.000000 4.554440 5.051584 5.278533 8.069201 7.164174 6.522487 2.691531 1.706844 0.000000 5.228392 5.594025 6.031333 9.003572 7.963222 6.795555 3.336193 2.396409 0.963188 0.000000 3.159640 3.688196 3.536245 6.851113 4.869310 5.104356 0.962053 1.575957 3.127238 3.742926 0.000000 5.057284 5.657325 5.694083 7.979494 7.524092 7.301646 3.373588 2.418912 0.963025 1.546435 3.759312 0.000000 2.507279 3.063764 1.478210 3.339878 0.961937 4.899077 4.230389 4.970268 6.428380 7.253084 4.434384 6.734321 0.000000 3.147749 3.757008 2.179838 2.398073 1.576026 5.673021 4.904217 5.535307 6.852875 7.719468 5.146988 7.038516 0.984823 0.000000 4.567607 5.199673 3.720863 0.963160 3.124802 7.153520 6.269090 6.746439 7.831256 8.735542 6.545969 7.834425 2.691980 1.707273 0.000000 5.088840 5.612700 4.299842 1.546360 3.750271 7.448996 6.987691 7.442611 8.476087 9.356689 7.340332 8.469901 3.370182 2.417563 0.963060 0.000000 2.614143 1.616968 3.159159 7.229995 4.561919 0.963482 4.278103 4.877468 6.146713 6.503910 4.915134 6.846660 4.306684 4.992932 6.387396 6.647607 0.000000 3.235057 2.293858 3.802767 7.601899 5.233998 1.550964 4.979455 5.461500 6.559061 6.863850 5.700118 7.220081 4.926351 5.491997 6.726435 6.866388 0.963742 0.000000 1.031418 1.691552 1.730380 5.704815 3.696161 3.690688 1.474881 2.171615 3.708534 4.391021 2.166460 4.276193 3.066273 3.747735 5.170107 5.798794 3.183814 3.871912 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:.0011,.6388,-.1348;.0981,1.6283,-.2219;-.9042,.3538,.265;-4.1289,-2.5583,-.3994;-2.6647,.2852,1.5439;.569,3.873,.1832;2.0311,-.4054,.8978;2.7012,-.8874,.3605;3.8918,-1.6898,-.5625;4.7917,-1.3768,-.7041;2.0924,-.7209,1.8046;3.8296,-2.556,-.9788;-2.1892,-.1261,.8158;-2.8294,-.668,.2997;-3.9392,-1.6297,-.571;-4.5484,-1.344,-1.26;.2063,3.2277,-.4336;.1599,3.6538,-1.2967;.8181,.193,.3097; 1.3939060 0.6423400 0.4799580 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 -459.209289681942 -459.209289682 1 4.577446835517e+02 -1.607878837112e+03 4.254708049311e+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= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.29D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.01D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 26 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= 8.76D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 314 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 0.503 49.593 -0.011 0.245 43.588 55.740 0.930 55.584 0.382 0.488 52.632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1911S Tue Jul 18 19:29:08 2023 -19.31391 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21923 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46989 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01599 -0.01326 -0.00755 -0.00204 0.02363 0.02581 0.02979 0.03741 0.04285 0.05505 0.05798 0.06410 0.07946 0.09119 0.09538 0.10381 0.10853 0.11248 0.12771 0.13854 0.14985 0.15480 0.16067 0.17183 0.17661 0.18968 0.19741 0.20568 0.24505 0.35048 0.36026 0.36285 0.36839 0.37224 0.37977 0.38162 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78326 0.78826 0.79349 0.82178 0.83709 0.83964 0.85275 0.86512 0.86563 0.86853 0.88514 0.89381 0.91452 0.92639 0.94698 0.95294 1.09586 1.09972 1.10437 1.12016 1.12029 1.14281 1.15361 1.15404 1.19633 1.21945 1.22520 1.24818 1.26065 1.26599 1.31638 1.32422 1.34792 1.36100 1.38153 1.39810 1.40747 1.45993 1.47606 1.49037 1.53187 1.56005 1.57468 1.59515 1.60151 1.79744 1.80468 1.82932 1.84345 1.84478 1.89365 1.89787 1.90281 1.93510 1.94766 1.96692 2.14716 2.15667 2.21132 2.21894 2.22737 2.23872 2.25970 2.26295 2.33025 2.33614 2.42187 2.42386 2.42523 2.55287 2.58157 2.58890 2.62100 2.62304 2.93157 2.93277 2.93319 2.97700 2.98369 2.99790 2.99987 3.00002 3.01320 3.01450 3.12136 3.13083 3.15435 3.16670 3.17602 3.18686 3.19869 3.53010 3.55044 3.55225 3.56958 3.57979 3.60200 3.70034 3.71694 3.71853 3.72594 3.73745 3.74462 3.75949 4.78011 4.79426 4.79519 4.80748 4.82288 4.86729 5.17347 5.17586 5.21532 5.21988 5.26927 5.46474 5.48096 5.48232 5.53814 5.54255 5.66683 5.74482 49.68520 49.71342 49.71701 49.74261 49.76964 49.78388 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 -0.714907 0.514337 0.542675 0.309451 0.309797 0.317940 -0.739839 0.487958 -0.623044 0.309465 0.308811 0.311934 -0.743933 0.488132 -0.623045 0.311967 -0.624762 0.318574 0.538490 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880595 0.056930 -0.001645 0.053995 -0.001627 0.011752 1.00000 9.01410412e-03 1.95084574e-01 -1.58297154e-01 5.28598939e+01 5.02572984e-01 4.95927631e+01 -1.12685128e-02 2.45361133e-01 4.35881632e+01 -1.3767 -0.1203 0.0003 0.0007 0.0009 1.2358 14.6866 18.1699 34.2704 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 14.6861 18.1674 34.2703 48.9924 62.3456 67.3148 73.4826 92.7194 96.9120 107.5552 180.8091 185.4551 201.8274 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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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; 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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; 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/ CONF92 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 30 265.4649222745 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) -0.0108633271 0.000000 0.998045 0.000000 1.029868 1.692896 0.000000 5.229596 5.952022 4.395523 0.000000 3.170106 3.543279 2.177086 3.742474 0.000000 3.299032 2.329058 3.815968 7.985689 5.018021 0.000000 2.505488 3.020990 3.097263 6.653079 4.790110 4.577520 0.000000 3.140900 3.666676 3.814308 7.072466 5.618594 5.219189 0.984902 0.000000 4.554440 5.051584 5.278533 8.069201 7.164174 6.522487 2.691531 1.706844 0.000000 5.228392 5.594025 6.031333 9.003572 7.963222 6.795555 3.336193 2.396409 0.963188 0.000000 3.159640 3.688196 3.536245 6.851113 4.869310 5.104356 0.962053 1.575957 3.127238 3.742926 0.000000 5.057284 5.657325 5.694083 7.979494 7.524092 7.301646 3.373588 2.418912 0.963025 1.546435 3.759312 0.000000 2.507279 3.063764 1.478210 3.339878 0.961937 4.899077 4.230389 4.970268 6.428380 7.253084 4.434384 6.734321 0.000000 3.147749 3.757008 2.179838 2.398073 1.576026 5.673021 4.904217 5.535307 6.852875 7.719468 5.146988 7.038516 0.984823 0.000000 4.567607 5.199673 3.720863 0.963160 3.124802 7.153520 6.269090 6.746439 7.831256 8.735542 6.545969 7.834425 2.691980 1.707273 0.000000 5.088840 5.612700 4.299842 1.546360 3.750271 7.448996 6.987691 7.442611 8.476087 9.356689 7.340332 8.469901 3.370182 2.417563 0.963060 0.000000 2.614143 1.616968 3.159159 7.229995 4.561919 0.963482 4.278103 4.877468 6.146713 6.503910 4.915134 6.846660 4.306684 4.992932 6.387396 6.647607 0.000000 3.235057 2.293858 3.802767 7.601899 5.233998 1.550964 4.979455 5.461500 6.559061 6.863850 5.700118 7.220081 4.926351 5.491997 6.726435 6.866388 0.963742 0.000000 1.031418 1.691552 1.730380 5.704815 3.696161 3.690688 1.474881 2.171615 3.708534 4.391021 2.166460 4.276193 3.066273 3.747735 5.170107 5.798794 3.183814 3.871912 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:.0011,.6388,-.1348;.0981,1.6283,-.2219;-.9042,.3538,.265;-4.1289,-2.5583,-.3994;-2.6647,.2852,1.5439;.569,3.873,.1832;2.0311,-.4054,.8978;2.7012,-.8874,.3605;3.8918,-1.6898,-.5625;4.7917,-1.3768,-.7041;2.0924,-.7209,1.8046;3.8296,-2.556,-.9788;-2.1892,-.1261,.8158;-2.8294,-.668,.2997;-3.9392,-1.6297,-.571;-4.5484,-1.344,-1.26;.2063,3.2277,-.4336;.1599,3.6538,-1.2967;.8181,.193,.3097; 1.3939060 0.6423400 0.4799580 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 -459.209289681944 -459.209289682 1 4.577446537755e+02 -1.607878829282e+03 4.254708268768e+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. PT34S Tue Jul 18 19:29:12 2023 -19.31391 -19.29330 -19.27234 -19.27224 -19.27124 -19.27124 -1.21923 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68872 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46989 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01599 -0.01326 -0.00755 -0.00204 0.02363 0.02581 0.02979 0.03741 0.04285 0.05505 0.05798 0.06410 0.07946 0.09119 0.09538 0.10381 0.10853 0.11248 0.12771 0.13854 0.14985 0.15480 0.16067 0.17183 0.17661 0.18968 0.19741 0.20568 0.24505 0.35048 0.36026 0.36285 0.36839 0.37224 0.37977 0.38162 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78326 0.78826 0.79349 0.82178 0.83709 0.83964 0.85275 0.86512 0.86563 0.86853 0.88514 0.89381 0.91452 0.92639 0.94698 0.95294 1.09586 1.09972 1.10437 1.12016 1.12029 1.14281 1.15361 1.15404 1.19633 1.21945 1.22520 1.24818 1.26065 1.26599 1.31638 1.32422 1.34792 1.36100 1.38153 1.39810 1.40747 1.45993 1.47606 1.49037 1.53187 1.56005 1.57468 1.59515 1.60151 1.79744 1.80469 1.82932 1.84345 1.84478 1.89365 1.89787 1.90281 1.93510 1.94766 1.96692 2.14716 2.15667 2.21132 2.21894 2.22737 2.23872 2.25970 2.26295 2.33025 2.33614 2.42187 2.42386 2.42523 2.55287 2.58157 2.58890 2.62100 2.62304 2.93157 2.93277 2.93319 2.97700 2.98369 2.99790 2.99987 3.00002 3.01320 3.01450 3.12136 3.13083 3.15435 3.16670 3.17602 3.18686 3.19869 3.53010 3.55044 3.55225 3.56958 3.57979 3.60200 3.70034 3.71694 3.71853 3.72594 3.73745 3.74462 3.75949 4.78011 4.79426 4.79519 4.80748 4.82288 4.86729 5.17347 5.17586 5.21532 5.21988 5.26927 5.46475 5.48096 5.48232 5.53814 5.54255 5.66683 5.74482 49.68520 49.71342 49.71701 49.74261 49.76964 49.78388 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 -0.714907 0.514337 0.542675 0.309451 0.309796 0.317939 -0.739837 0.487958 -0.623044 0.309465 0.308810 0.311934 -0.743932 0.488131 -0.623046 0.311968 -0.624761 0.318573 0.538490 1.00000 0.0229 0.4959 -0.4024 0.6390 19.7957 -1.3976 -28.1814 1.2549 0.0912 1.2310 23.0568 1.8635 -24.9203 1.2549 0.0912 1.2310 -1.7534 55.9882 6.6712 11.1670 -107.0360 -45.4161 -4.1984 4.4709 -26.2269 -0.2466 -346.0251 -180.9400 -101.1825 9.5218 7.4624 81.3216 -17.0824 15.3009 -14.7644 -131.1124 -190.1882 -87.7911 115.8245 -19.1230 -15.8966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF92 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=9.346e-09 Dipole=-0.0191684,0.2444119,0.0556106 Quadrupole=12.1678093,-2.8841082,-9.2837011,1.5330748,11.2622289,-8.4123259 PG=C01 [X(H13O6)] 0 0.0738125483 0.6398344923 -0.1120792834 0 0.1683300744 1.5740185736 -0.4503996128 0 0.9769523163 0.1617595136 0.016024682 0 3.0897221078 -2.3506570032 2.9391370545 0 3.0048194949 -0.5465172943 -0.3386640644 0 0.3534303849 3.4473128833 -1.8219013844 0 -1.6694667046 -0.6353287885 -1.3818856733 0 -2.5673336619 -0.8017510849 -1.0128733427 0 -4.1404565948 -1.0624015672 -0.4040536893 0 -4.9464360499 -0.6705848182 -0.7570529137 0 -1.4910210801 -1.3068043015 -2.0473352649 0 -4.4082701382 -1.6667421968 0.2962790221 0 2.2371647281 -0.5776493079 0.2401793195 0 2.5361879399 -0.8782649342 1.129050456 0 3.0578864558 -1.4299321207 2.6581926163 0 3.4486988088 -0.9088514916 3.3675767416 0 0.3419993228 3.1118945089 -0.9187616641 0 0.1882259131 3.8650057501 -0.3374054113 0 -0.6236282282 0.0910931583 -0.6377043119 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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; 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/ CONF92 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 30 265.4649222745 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) -0.0108633271 0.000000 0.998045 0.000000 1.029868 1.692896 0.000000 5.229596 5.952022 4.395523 0.000000 3.170106 3.543279 2.177086 3.742474 0.000000 3.299032 2.329058 3.815968 7.985689 5.018021 0.000000 2.505488 3.020990 3.097263 6.653079 4.790110 4.577520 0.000000 3.140900 3.666676 3.814308 7.072466 5.618594 5.219189 0.984902 0.000000 4.554440 5.051584 5.278533 8.069201 7.164174 6.522487 2.691531 1.706844 0.000000 5.228392 5.594025 6.031333 9.003572 7.963222 6.795555 3.336193 2.396409 0.963188 0.000000 3.159640 3.688196 3.536245 6.851113 4.869310 5.104356 0.962053 1.575957 3.127238 3.742926 0.000000 5.057284 5.657325 5.694083 7.979494 7.524092 7.301646 3.373588 2.418912 0.963025 1.546435 3.759312 0.000000 2.507279 3.063764 1.478210 3.339878 0.961937 4.899077 4.230389 4.970268 6.428380 7.253084 4.434384 6.734321 0.000000 3.147749 3.757008 2.179838 2.398073 1.576026 5.673021 4.904217 5.535307 6.852875 7.719468 5.146988 7.038516 0.984823 0.000000 4.567607 5.199673 3.720863 0.963160 3.124802 7.153520 6.269090 6.746439 7.831256 8.735542 6.545969 7.834425 2.691980 1.707273 0.000000 5.088840 5.612700 4.299842 1.546360 3.750271 7.448996 6.987691 7.442611 8.476087 9.356689 7.340332 8.469901 3.370182 2.417563 0.963060 0.000000 2.614143 1.616968 3.159159 7.229995 4.561919 0.963482 4.278103 4.877468 6.146713 6.503910 4.915134 6.846660 4.306684 4.992932 6.387396 6.647607 0.000000 3.235057 2.293858 3.802767 7.601899 5.233998 1.550964 4.979455 5.461500 6.559061 6.863850 5.700118 7.220081 4.926351 5.491997 6.726435 6.866388 0.963742 0.000000 1.031418 1.691552 1.730380 5.704815 3.696161 3.690688 1.474881 2.171615 3.708534 4.391021 2.166460 4.276193 3.066273 3.747735 5.170107 5.798794 3.183814 3.871912 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:.0011,.6388,-.1348;.0981,1.6283,-.2219;-.9042,.3538,.265;-4.1289,-2.5583,-.3994;-2.6647,.2852,1.5439;.569,3.873,.1832;2.0311,-.4054,.8978;2.7012,-.8874,.3605;3.8918,-1.6898,-.5625;4.7917,-1.3768,-.7041;2.0924,-.7209,1.8046;3.8296,-2.556,-.9788;-2.1892,-.1261,.8158;-2.8294,-.668,.2997;-3.9392,-1.6297,-.571;-4.5484,-1.344,-1.26;.2063,3.2277,-.4336;.1599,3.6538,-1.2967;.8181,.193,.3097; 1.3939060 0.6423400 0.4799580 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 -459.209289681944 -459.209289682 1 4.577446537755e+02 -1.607878829282e+03 4.254708268768e+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. PT227.700S Tue Jul 18 19:29:45 2023 -19.31391 -19.29330 -19.27234 -19.27224 -19.27124 -19.27124 -1.21923 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68872 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46989 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01599 -0.01326 -0.00755 -0.00204 0.02363 0.02581 0.02979 0.03741 0.04285 0.05505 0.05798 0.06410 0.07946 0.09119 0.09538 0.10381 0.10853 0.11248 0.12771 0.13854 0.14985 0.15480 0.16067 0.17183 0.17661 0.18968 0.19741 0.20568 0.24505 0.35048 0.36026 0.36285 0.36839 0.37224 0.37977 0.38162 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78326 0.78826 0.79349 0.82178 0.83709 0.83964 0.85275 0.86512 0.86563 0.86853 0.88514 0.89381 0.91452 0.92639 0.94698 0.95294 1.09586 1.09972 1.10437 1.12016 1.12029 1.14281 1.15361 1.15404 1.19633 1.21945 1.22520 1.24818 1.26065 1.26599 1.31638 1.32422 1.34792 1.36100 1.38153 1.39810 1.40747 1.45993 1.47606 1.49037 1.53187 1.56005 1.57468 1.59515 1.60151 1.79744 1.80469 1.82932 1.84345 1.84478 1.89365 1.89787 1.90281 1.93510 1.94766 1.96692 2.14716 2.15667 2.21132 2.21894 2.22737 2.23872 2.25970 2.26295 2.33025 2.33614 2.42187 2.42386 2.42523 2.55287 2.58157 2.58890 2.62100 2.62304 2.93157 2.93277 2.93319 2.97700 2.98369 2.99790 2.99987 3.00002 3.01320 3.01450 3.12136 3.13083 3.15435 3.16670 3.17602 3.18686 3.19869 3.53010 3.55044 3.55225 3.56958 3.57979 3.60200 3.70034 3.71694 3.71853 3.72594 3.73745 3.74462 3.75949 4.78011 4.79426 4.79519 4.80748 4.82288 4.86729 5.17347 5.17586 5.21532 5.21988 5.26927 5.46475 5.48096 5.48232 5.53814 5.54255 5.66683 5.74482 49.68520 49.71342 49.71701 49.74261 49.76964 49.78388 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 -0.714907 0.514337 0.542675 0.309451 0.309796 0.317939 -0.739837 0.487958 -0.623044 0.309465 0.308810 0.311934 -0.743932 0.488131 -0.623046 0.311968 -0.624761 0.318573 0.538490 1.00000 0.0229 0.4959 -0.4024 0.6390 19.7957 -1.3976 -28.1814 1.2549 0.0912 1.2310 23.0568 1.8635 -24.9203 1.2549 0.0912 1.2310 -1.7534 55.9882 6.6712 11.1670 -107.0360 -45.4161 -4.1984 4.4709 -26.2269 -0.2466 -346.0251 -180.9400 -101.1825 9.5218 7.4624 81.3216 -17.0824 15.3009 -14.7644 -131.1124 -190.1882 -87.7911 115.8245 -19.1230 -15.8966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF92 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=9.346e-09 Dipole=-0.0191684,0.2444119,0.0556106 Quadrupole=12.1678093,-2.8841082,-9.2837011,1.5330748,11.2622289,-8.4123259 PG=C01 [X(H13O6)] 0 0.0738125483 0.6398344923 -0.1120792834 0 0.1683300744 1.5740185736 -0.4503996128 0 0.9769523163 0.1617595136 0.016024682 0 3.0897221078 -2.3506570032 2.9391370545 0 3.0048194949 -0.5465172943 -0.3386640644 0 0.3534303849 3.4473128833 -1.8219013844 0 -1.6694667046 -0.6353287885 -1.3818856733 0 -2.5673336619 -0.8017510849 -1.0128733427 0 -4.1404565948 -1.0624015672 -0.4040536893 0 -4.9464360499 -0.6705848182 -0.7570529137 0 -1.4910210801 -1.3068043015 -2.0473352649 0 -4.4082701382 -1.6667421968 0.2962790221 0 2.2371647281 -0.5776493079 0.2401793195 0 2.5361879399 -0.8782649342 1.129050456 0 3.0578864558 -1.4299321207 2.6581926163 0 3.4486988088 -0.9088514916 3.3675767416 0 0.3419993228 3.1118945089 -0.9187616641 0 0.1882259131 3.8650057501 -0.3374054113 0 -0.6236282282 0.0910931583 -0.6377043119 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:.0738,.6398,-.1121;.1683,1.574,-.4504;.977,.1618,.016;3.0897,-2.3507,2.9391;3.0048,-.5465,-.3387;.3534,3.4473,-1.8219;-1.6695,-.6353,-1.3819;-2.5673,-.8018,-1.0129;-4.1405,-1.0624,-.4041;-4.9464,-.6706,-.7571;-1.491,-1.3068,-2.0473;-4.4083,-1.6667,.2963;2.2372,-.5776,.2402;2.5362,-.8783,1.1291;3.0579,-1.4299,2.6582;3.4487,-.9089,3.3676;.342,3.1119,-.9188;.1882,3.865,-.3374;-.6236,.0911,-.6377; 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/ CONF92 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 30 265.4649222745 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) -0.0108633271 0.000000 0.998045 0.000000 1.029868 1.692896 0.000000 5.229596 5.952022 4.395523 0.000000 3.170106 3.543279 2.177086 3.742474 0.000000 3.299032 2.329058 3.815968 7.985689 5.018021 0.000000 2.505488 3.020990 3.097263 6.653079 4.790110 4.577520 0.000000 3.140900 3.666676 3.814308 7.072466 5.618594 5.219189 0.984902 0.000000 4.554440 5.051584 5.278533 8.069201 7.164174 6.522487 2.691531 1.706844 0.000000 5.228392 5.594025 6.031333 9.003572 7.963222 6.795555 3.336193 2.396409 0.963188 0.000000 3.159640 3.688196 3.536245 6.851113 4.869310 5.104356 0.962053 1.575957 3.127238 3.742926 0.000000 5.057284 5.657325 5.694083 7.979494 7.524092 7.301646 3.373588 2.418912 0.963025 1.546435 3.759312 0.000000 2.507279 3.063764 1.478210 3.339878 0.961937 4.899077 4.230389 4.970268 6.428380 7.253084 4.434384 6.734321 0.000000 3.147749 3.757008 2.179838 2.398073 1.576026 5.673021 4.904217 5.535307 6.852875 7.719468 5.146988 7.038516 0.984823 0.000000 4.567607 5.199673 3.720863 0.963160 3.124802 7.153520 6.269090 6.746439 7.831256 8.735542 6.545969 7.834425 2.691980 1.707273 0.000000 5.088840 5.612700 4.299842 1.546360 3.750271 7.448996 6.987691 7.442611 8.476087 9.356689 7.340332 8.469901 3.370182 2.417563 0.963060 0.000000 2.614143 1.616968 3.159159 7.229995 4.561919 0.963482 4.278103 4.877468 6.146713 6.503910 4.915134 6.846660 4.306684 4.992932 6.387396 6.647607 0.000000 3.235057 2.293858 3.802767 7.601899 5.233998 1.550964 4.979455 5.461500 6.559061 6.863850 5.700118 7.220081 4.926351 5.491997 6.726435 6.866388 0.963742 0.000000 1.031418 1.691552 1.730380 5.704815 3.696161 3.690688 1.474881 2.171615 3.708534 4.391021 2.166460 4.276193 3.066273 3.747735 5.170107 5.798794 3.183814 3.871912 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:.0011,.6388,-.1348;.0981,1.6283,-.2219;-.9042,.3538,.265;-4.1289,-2.5583,-.3994;-2.6647,.2852,1.5439;.569,3.873,.1832;2.0311,-.4054,.8978;2.7012,-.8874,.3605;3.8918,-1.6898,-.5625;4.7917,-1.3768,-.7041;2.0924,-.7209,1.8046;3.8296,-2.556,-.9788;-2.1892,-.1261,.8158;-2.8294,-.668,.2997;-3.9392,-1.6297,-.571;-4.5484,-1.344,-1.26;.2063,3.2277,-.4336;.1599,3.6538,-1.2967;.8181,.193,.3097; 1.3939060 0.6423400 0.4799580 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= 4.69D-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 -459.214950060697 -459.227382082631 -0.012432021934 -459.227427118138 -0.000045035507 -459.227458603482 -0.000031485344 -459.227466734366 -0.000008130884 -459.227466829461 -0.000000095095 -459.227466858736 -0.000000029274 -459.227466859217 -0.000000000481 -459.227466859225 -0.000000000008 -459.227466859 9 4.577002491859e+02 -1.607851821039e+03 4.254700460469e+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. PT570.900S Tue Jul 18 19:30:57 2023 -19.31499 -19.29342 -19.27220 -19.27214 -19.27212 -19.27206 -1.21973 -1.18000 -1.16698 -1.16447 -1.15380 -1.15128 -0.73264 -0.73079 -0.70212 -0.68866 -0.68825 -0.68098 -0.68091 -0.59360 -0.56301 -0.56078 -0.53790 -0.52077 -0.51573 -0.48647 -0.47177 -0.47117 -0.46474 -0.46466 -0.12613 -0.10561 -0.10523 -0.07795 -0.06573 -0.03374 -0.02403 -0.01990 -0.01766 -0.01372 -0.00857 -0.00289 0.02226 0.02464 0.02919 0.03624 0.04056 0.05229 0.05541 0.06223 0.07821 0.08985 0.09248 0.09972 0.10635 0.10849 0.12296 0.13321 0.14535 0.14635 0.15587 0.16580 0.17236 0.18393 0.19112 0.20037 0.23927 0.33611 0.34368 0.34853 0.35020 0.35410 0.36395 0.36661 0.36714 0.41566 0.42081 0.43405 0.45664 0.46190 0.47539 0.49193 0.49459 0.49841 0.50036 0.51186 0.53696 0.53751 0.57438 0.58388 0.60258 0.60957 0.61558 0.62084 0.63500 0.64749 0.65491 0.66177 0.67477 0.68113 0.72121 0.73256 0.74468 0.77056 0.77982 0.80424 0.80693 0.81437 0.82690 0.83400 0.84450 0.86367 0.86687 0.87324 0.88046 0.88423 0.89953 0.90615 0.90982 0.96013 0.96667 0.97373 0.98445 0.98793 0.99796 1.01023 1.01454 1.02518 1.03394 1.03785 1.05062 1.05548 1.06417 1.06783 1.07383 1.09631 1.12759 1.14236 1.15838 1.18333 1.20594 1.22486 1.22772 1.24660 1.25844 1.27751 1.31121 1.33215 1.34356 1.35092 1.36005 1.38369 1.39605 1.41204 1.41576 1.45564 1.47169 1.49020 1.50879 1.51727 1.54825 1.58122 1.60610 1.61482 1.62412 1.76234 1.78111 1.80615 2.06655 2.08318 2.08967 2.13494 2.15784 2.55067 2.55186 2.55396 2.59590 2.59792 2.60957 2.63394 2.64392 2.66530 2.73149 2.75505 2.78376 2.86045 2.90242 2.91158 2.91325 2.96508 2.97804 3.03041 3.04002 3.07811 3.09445 3.10646 3.11130 3.11303 3.13113 3.14498 3.14946 3.16406 3.17874 3.19065 3.20442 3.20734 3.21073 3.23532 3.25170 3.27399 3.28064 3.36055 3.36356 3.37972 3.43867 3.44752 3.53790 3.55263 3.55589 3.65315 3.65735 3.70435 3.78918 3.81180 3.81245 3.82376 3.83660 3.85763 3.87340 3.87508 3.88174 3.90345 3.94832 4.01997 4.03215 4.07628 4.08117 4.09942 4.14825 4.15951 4.23590 4.25040 4.42649 4.44244 4.44439 4.49048 4.52381 4.56897 4.62749 4.64960 4.64988 4.76665 4.77455 4.77914 4.79343 4.84747 4.84886 4.86560 4.89731 4.91283 4.96723 4.97742 4.98257 5.00941 5.05701 5.06167 5.07443 5.08935 5.09373 5.09548 5.09684 5.11626 5.15557 5.16796 5.19802 5.22357 5.26926 5.30260 5.31243 5.31798 5.32418 5.33005 5.33155 5.36576 5.37663 5.39420 5.42564 5.43825 5.44242 5.44540 5.44554 5.46205 5.55328 5.55464 5.61672 5.63022 5.64049 5.64207 5.66859 5.68092 5.71393 5.74711 6.54590 6.60409 6.77264 6.80268 6.82386 6.85678 6.87896 6.88034 6.88062 6.88138 6.89783 6.94220 6.96440 14.17724 14.18818 14.18886 14.19293 14.20064 14.20791 14.21092 14.21346 14.22015 14.22549 14.25303 14.25907 14.30699 14.33833 14.34373 14.36031 14.37326 14.41819 14.51548 14.53367 14.53499 14.54900 14.55253 14.68604 14.74499 14.92583 14.92889 14.93177 14.95512 14.95542 49.78810 49.83558 49.83757 49.84916 49.89687 49.92964 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 -0.746959 0.505997 0.567447 0.251806 0.239176 0.254647 -0.655997 0.454343 -0.497523 0.251869 0.239791 0.253396 -0.654760 0.453012 -0.497550 0.253617 -0.496434 0.254988 0.569133 1.00000 0.0276 0.5281 -0.3951 0.6601 18.6920 -2.0357 -28.1765 1.2474 0.1189 1.1617 22.5321 1.8044 -24.3365 1.2474 0.1189 1.1617 -1.1843 54.7053 6.7229 10.5820 -103.6499 -43.8845 -4.2294 4.6241 -25.3725 -0.0591 -378.3753 -192.6132 -101.2644 9.7172 7.8280 79.1137 -16.2071 15.2924 -15.0045 -138.8676 -192.2134 -88.4785 111.8428 -18.8138 -15.7700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF92 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274669 RMSD=3.344e-09 Dipole=-0.0171756,0.2546958,0.0477222 Quadrupole=11.8675327,-2.8019268,-9.0656059,1.483966,11.0310968,-8.197146 PG=C01 [X(H13O6)] 0 0.0738125483 0.6398344923 -0.1120792834 0 0.1683300744 1.5740185736 -0.4503996128 0 0.9769523163 0.1617595136 0.016024682 0 3.0897221078 -2.3506570032 2.9391370545 0 3.0048194949 -0.5465172943 -0.3386640644 0 0.3534303849 3.4473128833 -1.8219013844 0 -1.6694667046 -0.6353287885 -1.3818856733 0 -2.5673336619 -0.8017510849 -1.0128733427 0 -4.1404565948 -1.0624015672 -0.4040536893 0 -4.9464360499 -0.6705848182 -0.7570529137 0 -1.4910210801 -1.3068043015 -2.0473352649 0 -4.4082701382 -1.6667421968 0.2962790221 0 2.2371647281 -0.5776493079 0.2401793195 0 2.5361879399 -0.8782649342 1.129050456 0 3.0578864558 -1.4299321207 2.6581926163 0 3.4486988088 -0.9088514916 3.3675767416 0 0.3419993228 3.1118945089 -0.9187616641 0 0.1882259131 3.8650057501 -0.3374054113 0 -0.6236282282 0.0910931583 -0.6377043119