Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF77 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0295,-.0766,-1.6212;-2.5097,-.1956,-2.445;-2.6934,-.0958,-.8797;1.7316,.7554,.1926;5.0375,-1.056,-1.6791;-4.383,-.4963,.6456;-1.3447,-1.4058,1.8739;-.8762,-1.6955,1.0627;1.2272,1.6352,.5102;.7426,1.4273,1.3787;-1.3181,-2.1412,2.4917;.5575,1.9045,-.2022;4.2422,-.6087,-1.9781;4.5392,.1813,-2.4355;2.2532,-.4769,-.1868;2.9795,-.5074,-.8502;-3.4852,-.1743,.5435;-2.928,-.6577,1.1765;-.0017,.9106,2.614;-.5102,1.4901,3.1843;-.5166,.0939,2.4724;-.229,-1.8551,-.6076;-.2588,-2.7235,-1.0177;-.834,-1.2767,-1.1223;-.4453,2.1481,-1.3398;-.9139,2.9827,-1.4002;-1.0837,1.4278,-1.5105;1.5457,-1.0797,-.4638; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228742/Gau-27601.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228742/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF77 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 26 27 0.9609 0.9955 1.7659 1.7805 1.6304 1.0627 1.3908 0.9602 0.9592 0.9806 0.9609 1.8849 1.8146 1.7984 1.0161 1.0141 1.532 1.5359 0.96 1.6961 0.9841 0.9699 0.972 0.959 0.9758 0.9608 0.9826 0.9591 0.9775 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|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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 7 10 10 20 8 8 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 24 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 17 20 21 21 23 24 24 22 26 27 27 107.6346 119.7637 115.0446 103.1774 108.9163 101.3648 107.0112 102.2643 107.4007 124.3947 114.0705 100.2188 108.2018 108.8643 109.8702 105.9876 115.9418 119.8713 119.216 110.796 109.0599 124.3065 108.3 107.4745 156.9025 122.2279 114.9386 108.2022 117.7436 102.2774 106.8177 164.7708 120.2364 116.0355 108.1279 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|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 7 9 9 13 7 1 1 9 7 9 9 13 7 1 3 4 8 10 12 16 21 27 3 4 8 10 12 16 21 27 17 15 22 19 25 15 19 25 17 15 22 19 25 15 19 25 8 1 3 1 7 26 5 5 8 1 3 1 7 26 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.2481 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 174.9226 165.9683 175.0572 176.4788 181.6519 170.5491 171.0741 174.7035 184.5076 174.9796 173.4654 185.631 179.2721 173.6159 187.2707 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 24 24 27 27 2 3 27 2 2 3 3 24 24 8 8 11 11 18 18 11 11 18 18 21 21 10 10 12 12 8 11 21 4 4 12 12 4 4 10 10 5 5 14 14 3 6 8 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 22 22 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 18 18 18 19 19 19 19 25 25 25 25 15 15 15 15 18 18 24 24 6 18 6 18 6 18 22 22 22 12 26 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 28 16 28 17 17 17 20 21 20 21 26 27 26 27 4 28 4 28 7 7 1 1 14.6455 140.8823 -112.8805 13.3563 143.199 -90.5642 -153.9792 -34.4864 78.2612 -161.1621 60.8753 75.4801 -62.4825 -31.2794 -169.242 20.0235 158.8234 137.4948 -83.7054 -85.331 53.4688 32.5522 147.2904 -99.2835 15.4547 159.0736 -86.1882 -162.5802 69.9484 80.0873 -47.3841 -35.1695 -155.9427 75.3273 175.6527 -50.2405 -68.0528 66.054 -167.4817 58.6396 76.0175 -57.8613 122.7436 -108.1253 -6.626 122.5051 17.787 154.3788 15.9998 140.2963 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|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|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 321 A 312 A 476 321 597.5899516629 28 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= 312 RedAO= T EigKep= 2.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 50 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00065 0.00081 0.00120 0.00225 0.00271 0.00335 0.00412 0.00502 0.00666 0.00747 0.00841 0.00971 0.01243 0.01306 0.01348 0.01520 0.01742 0.02181 0.02346 0.02504 0.02664 0.02994 0.03252 0.03300 0.03683 0.03878 0.04406 0.04736 0.05005 0.05428 0.05857 0.05963 0.06196 0.06485 0.06689 0.07341 0.07494 0.07752 0.08254 0.08557 0.09124 0.09726 0.10019 0.10372 0.10753 0.11337 0.12519 0.12753 0.13586 0.14127 0.15092 0.15950 0.16233 0.16621 0.17328 0.18844 0.21362 0.39134 0.43651 0.44055 0.45973 0.48430 0.49825 0.50335 0.50643 0.50888 0.52645 0.55043 0.55298 0.55325 0.55456 0.55506 0.55947 0.56413 0.57357 0.62227 1.30248 -3.46830300e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.82211 1.87733 3.39284 3.39486 3.15069 1.98758 2.69734 1.82045 1.81760 1.85542 1.82170 3.58615 3.43573 3.46393 1.91187 1.91183 2.95600 2.94221 1.82000 3.28238 1.85447 1.84004 1.84051 1.81887 1.84932 1.82230 1.86153 1.81755 1.85159 1.86788 2.04979 2.04603 1.76122 1.91429 1.80238 1.86566 1.75993 1.96309 2.09027 2.10139 1.65399 1.89366 1.89863 1.91708 1.85796 2.14035 2.20854 2.14985 1.97688 1.91726 2.27213 1.98617 1.88821 2.71330 2.14032 2.00653 1.89373 2.04623 1.83104 1.85961 2.87685 2.20227 2.06516 1.90320 2.89380 3.05533 2.87874 3.02688 3.04832 3.17949 3.03997 2.92840 3.12098 3.23351 3.03069 3.07166 3.26683 3.13644 2.86484 3.30367 -1.29767 2.49804 2.86405 0.37658 1.03171 -1.45576 -2.70367 -0.68169 1.29826 -2.87083 0.73212 1.22150 -1.45874 -0.60512 2.99782 0.12567 -2.39251 2.36867 -0.14951 -1.65403 2.11097 0.42004 2.44866 -1.76582 0.26280 2.84699 -1.40758 -2.65779 1.24106 1.57779 -0.80655 -0.33861 -2.37652 1.65088 1.78394 -0.57100 -2.47068 1.45756 -2.62524 1.03886 1.63124 -0.98784 1.95697 -1.90720 -0.72320 1.69582 -0.07856 -2.74053 0.37002 2.55129 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00015 0.00003 -0.00006 0.00005 -0.00010 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00011 -0.00014 -0.00001 -0.00001 0.00004 0.00005 -0.00000 -0.00011 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00021 -0.00000 0.00006 -0.00013 -0.00015 0.00004 -0.00005 0.00016 0.00013 -0.00039 0.00018 0.00001 -0.00002 0.00000 -0.00001 0.00020 0.00009 -0.00017 0.00005 0.00005 0.00035 0.00008 -0.00004 0.00005 -0.00033 -0.00004 0.00005 -0.00006 0.00007 -0.00003 0.00011 -0.00011 0.00005 0.00000 -0.00011 0.00009 -0.00007 0.00012 0.00006 -0.00000 -0.00029 0.00006 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00020 -0.00004 0.00012 0.00040 -0.00030 0.00014 -0.00057 0.00032 -0.00038 0.00061 0.00075 0.00059 -0.00006 0.00017 0.00009 0.00031 0.00012 0.00035 0.00019 0.00089 -0.00002 0.00068 0.00016 0.00086 0.00038 0.00034 0.00025 0.00021 0.00008 0.00003 0.00007 0.00010 0.00004 0.00008 -0.00120 -0.00128 -0.00100 -0.00062 -0.00021 -0.00060 -0.00018 -0.00028 -0.00016 -0.00030 -0.00019 -0.00010 -0.00012 -0.00085 -0.00087 0.00142 0.00069 -0.00070 -0.00075 -0.00000 0.00000 0.00005 0.00023 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00018 0.00009 0.00002 0.00001 -0.00001 -0.00012 0.00005 0.00000 0.00005 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00004 -0.00010 0.00009 -0.00002 -0.00003 0.00000 -0.00005 0.00006 -0.00000 -0.00004 -0.00001 0.00007 0.00004 -0.00003 0.00009 0.00004 0.00003 -0.00004 0.00020 0.00010 -0.00002 0.00005 0.00005 0.00000 0.00001 -0.00007 -0.00003 -0.00001 -0.00000 -0.00009 -0.00007 -0.00003 -0.00006 -0.00003 0.00005 0.00001 -0.00004 -0.00006 -0.00004 -0.00006 0.00012 -0.00008 0.00008 -0.00007 0.00020 -0.00011 0.00018 -0.00013 0.00021 -0.00011 0.00014 0.00017 0.00017 -0.00007 0.00012 -0.00009 0.00010 -0.00012 0.00007 0.00011 -0.00035 0.00002 -0.00045 0.00009 -0.00038 0.00004 0.00010 -0.00010 -0.00003 -0.00006 0.00000 -0.00014 -0.00020 -0.00018 -0.00023 -0.00011 -0.00020 -0.00021 0.00037 0.00002 0.00032 -0.00003 -0.00007 0.00016 -0.00004 0.00019 -0.00009 -0.00000 0.00003 0.00012 0.00017 -0.00010 -0.00011 -0.00001 -0.00000 0.00000 -0.00010 0.00026 -0.00007 0.00003 -0.00007 0.00000 -0.00001 -0.00000 -0.00001 0.00019 0.00020 -0.00012 0.00000 -0.00002 -0.00008 0.00010 0.00000 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00021 -0.00001 0.00008 -0.00013 -0.00017 0.00006 -0.00001 0.00006 0.00022 -0.00041 0.00015 0.00002 -0.00007 0.00007 -0.00001 0.00015 0.00009 -0.00010 0.00009 0.00002 0.00044 0.00012 -0.00002 0.00001 -0.00013 0.00006 0.00003 -0.00000 0.00012 -0.00003 0.00012 -0.00018 0.00002 -0.00001 -0.00011 0.00000 -0.00014 0.00009 0.00001 -0.00003 -0.00024 0.00007 -0.00007 -0.00003 -0.00001 -0.00003 0.00013 0.00012 0.00004 0.00006 0.00060 -0.00041 0.00032 -0.00069 0.00053 -0.00049 0.00074 0.00092 0.00076 -0.00013 0.00029 -0.00001 0.00041 0.00000 0.00042 0.00031 0.00054 0.00000 0.00023 0.00025 0.00048 0.00042 0.00044 0.00015 0.00017 0.00001 0.00003 -0.00008 -0.00010 -0.00013 -0.00015 -0.00130 -0.00148 -0.00121 -0.00026 -0.00019 -0.00028 -0.00021 -0.00035 0.00000 -0.00035 0.00001 -0.00019 -0.00012 -0.00083 -0.00075 0.00159 0.00059 -0.00081 -0.00076 1.82210 1.87733 3.39274 3.39512 3.15061 1.98761 2.69727 1.82045 1.81759 1.85542 1.82169 3.58634 3.43593 3.46381 1.91187 1.91181 2.95592 2.94231 1.82000 3.28232 1.85447 1.84005 1.84049 1.81887 1.84931 1.82230 1.86154 1.81755 1.85158 1.86790 2.05000 2.04602 1.76130 1.91416 1.80220 1.86572 1.75992 1.96315 2.09049 2.10098 1.65415 1.89368 1.89856 1.91715 1.85795 2.14050 2.20863 2.14975 1.97696 1.91728 2.27257 1.98629 1.88819 2.71331 2.14019 2.00659 1.89376 2.04623 1.83116 1.85957 2.87696 2.20209 2.06518 1.90319 2.89369 3.05533 2.87860 3.02698 3.04832 3.17946 3.03974 2.92847 3.12091 3.23347 3.03068 3.07163 3.26695 3.13656 2.86487 3.30372 -1.29707 2.49763 2.86437 0.37589 1.03223 -1.45625 -2.70293 -0.68077 1.29902 -2.87095 0.73241 1.22149 -1.45833 -0.60512 2.99824 0.12598 -2.39197 2.36867 -0.14928 -1.65379 2.11145 0.42046 2.44910 -1.76567 0.26297 2.84700 -1.40754 -2.65786 1.24096 1.57766 -0.80670 -0.33991 -2.37801 1.64967 1.78368 -0.57119 -2.47096 1.45735 -2.62559 1.03886 1.63090 -0.98783 1.95678 -1.90732 -0.72402 1.69507 -0.07697 -2.73994 0.36921 2.55052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000981 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.728567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 26 27 0.9642 0.9934 1.7954 1.7965 1.6673 1.0518 1.4274 0.9633 0.9618 0.9818 0.964 1.8977 1.8181 1.833 1.0117 1.0117 1.5642 1.5569 0.9631 1.737 0.9813 0.9737 0.974 0.9625 0.9786 0.9643 0.9851 0.9618 0.9798 -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|-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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 7 10 10 20 8 8 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 24 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 17 20 21 21 23 24 24 22 26 27 27 107.0216 117.4445 117.229 100.9103 109.6807 103.2685 106.8946 100.8364 112.4768 119.7636 120.401 94.7668 108.4989 108.7837 109.8408 106.4532 122.6328 126.5401 123.1774 113.2667 109.8509 130.1834 113.7991 108.1864 155.4608 122.6313 114.9658 108.5025 117.2403 104.9107 106.5475 164.8312 126.1809 118.325 109.0455 -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|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 7 9 9 13 7 1 1 9 7 9 9 13 7 3 4 8 10 12 16 21 27 3 4 8 10 12 16 21 17 15 22 19 25 15 19 25 17 15 22 19 25 15 19 8 1 3 1 7 26 5 5 8 1 3 1 7 26 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.8023 -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 = 0.0 175.0572 164.9396 173.4277 174.6558 182.1713 174.1777 167.7851 178.819 185.2663 173.6459 175.9931 187.1754 179.7049 164.1431 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 24 24 27 27 2 3 27 2 2 3 3 24 24 8 8 11 11 18 18 11 11 18 18 21 21 10 10 12 12 8 11 21 4 4 12 12 4 4 10 10 5 5 14 14 3 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 22 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 18 18 18 19 19 19 19 25 25 25 25 15 15 15 15 18 18 24 6 18 6 18 6 18 22 22 22 12 26 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 28 16 28 17 17 17 20 21 20 21 26 27 26 27 4 28 4 28 7 7 1 -74.3512 143.1272 164.0982 21.5766 59.1125 -83.4091 -154.909 -39.058 74.3851 -164.4863 41.9472 69.9869 -83.5797 -34.6709 171.7625 7.2004 -137.0806 135.7146 -8.5664 -94.769 120.9499 24.0667 140.2978 -101.174 15.0571 163.1206 -80.6483 -152.2799 71.1073 90.4008 -46.212 -19.4007 -136.1648 94.5885 102.2121 -32.7159 -141.5597 83.5123 -150.4154 59.5223 93.4633 -56.5991 112.1259 -109.2744 -41.4361 97.1636 -4.5009 -157.0208 21.2006 -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|-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|-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) -0.0235166655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.000000 2.641508 3.157840 1.667272 5.204605 8.879198 0.961833 2.812928 3.027942 5.001561 4.520594 3.463305 4.630209 8.181916 8.691102 5.630779 6.533192 0.000000 3.091759 3.754663 2.244756 4.843956 8.437181 1.567950 1.897708 2.294761 4.716140 4.119736 2.519305 4.541014 7.813949 8.407637 5.192442 6.129009 0.973954 0.000000 4.735610 5.688053 4.391346 3.025465 6.995330 4.244229 2.769167 3.216073 2.570458 1.564247 3.428526 3.041202 6.519965 7.124184 3.921532 4.843619 3.999480 3.400412 0.000000 5.689003 6.637647 5.304226 3.685871 7.407763 4.890566 3.349471 3.915371 3.223518 2.235398 3.815450 3.816566 7.029092 7.661682 4.549240 5.419223 4.753598 4.098576 0.962503 0.000000 4.446322 5.381526 4.029422 3.265008 6.984981 3.842236 1.818109 2.373705 3.074940 2.167209 2.451261 3.483006 6.524066 7.200911 3.849055 4.811552 3.489484 2.735006 0.978620 1.575417 0.000000 2.758242 3.373116 3.039255 3.373314 5.519236 4.694204 2.789181 1.833033 3.984963 4.014209 3.338503 3.928220 4.873088 5.472721 2.808588 3.453379 3.754799 3.433823 4.341071 5.174428 3.759339 0.000000 3.279076 3.677736 3.596977 4.213900 5.681151 5.269829 3.393229 2.430659 4.900670 4.960799 3.745390 4.838751 5.087301 5.685372 3.430269 3.898252 4.311212 4.025464 5.245767 6.046159 4.598632 0.964321 0.000000 1.795416 2.397706 2.210347 3.535155 6.089872 4.190381 3.109268 2.293390 3.960059 4.044199 3.802845 3.657189 5.341979 5.813172 3.280642 3.930665 3.255715 3.185327 4.445264 5.356485 3.956391 0.985077 1.562496 0.000000 2.754145 3.365514 3.219000 2.993174 6.670861 4.814606 4.998594 4.672698 2.561542 3.064198 5.953121 1.556948 5.793756 5.894049 3.942619 4.492831 4.366861 4.601192 4.158263 5.017715 4.450546 4.117819 4.924564 3.498609 0.000000 3.323746 3.772450 3.734426 3.827431 7.434421 5.154704 5.802209 5.545693 3.259779 3.737722 6.764940 2.262121 6.548360 6.553048 4.849905 5.347993 4.847953 5.203657 4.778797 5.580628 5.163245 5.033187 5.814492 4.348643 0.961805 0.000000 1.796482 2.396287 2.327310 3.374986 6.947085 4.182228 4.593986 4.217753 3.113536 3.449385 5.536910 2.198131 6.059124 6.221799 4.090037 4.700329 3.656797 3.995634 4.296883 5.222671 4.386810 3.585697 4.330001 2.816281 0.979821 1.581190 0.000000 3.870393 4.592455 4.301761 2.020767 3.825749 5.909833 3.616307 2.826802 2.962392 3.274391 4.184784 3.218412 3.179492 3.842862 0.973709 1.600031 5.066592 4.657058 4.081371 4.808395 3.806093 1.880591 2.459124 2.437583 3.918938 4.869101 3.828716 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5465,-2.1155,-.4325;1.8273,-2.9749,-.7677;2.3551,-1.5396,-.395;-1.4963,.4623,.9854;-5.3837,.4635,-.9965;4.2328,-.114,.0696;1.6413,1.7406,-1.2068;1.0024,1.1008,-1.5896;-.9166,.4729,1.863;-.2026,1.1833,1.7675;1.8001,2.4138,-1.8784;-.4847,-.4346,1.9792;-4.7293,-.1884,-.7231;-5.219,-.9168,-.3266;-2.1292,.4762,-.2939;-3.066,.2191,-.4323;3.4478,-.2821,-.4601;3.0472,.5752,-.6904;.9432,2.1947,1.4341;.9605,3.0922,1.7812;1.2106,2.2204,.4931;-.0098,-.3912,-1.9199;-.1271,-.6499,-2.8415;.4744,-1.1283,-1.4811;.1462,-1.8569,1.925;.4143,-2.3883,2.6806;.709,-2.0869,1.1566;-1.5752,.1007,-1.0011; 0.8450949 0.4468400 0.4368669 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 5.96489818e-01 -8.81376625e-01 -7.61478680e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.003008149 0.000994187 0.000777354 -0.001471186 -0.000415606 -0.002756084 -0.001404450 0.000024546 -0.000623936 -0.000954333 0.001943408 0.000803191 0.003498359 -0.002380078 0.000568928 -0.003711173 -0.000370678 0.000844632 -0.000732362 0.004122906 -0.000358314 0.001117648 -0.002049117 -0.001679203 0.000470973 0.000518353 0.000926801 0.001211264 0.000811528 -0.002002127 -0.000154183 -0.002586592 0.002180881 0.001208669 -0.000363499 0.001318186 -0.003093356 -0.000323844 0.001508182 0.001163886 0.002878194 -0.002771987 0.000923451 -0.000542529 0.000169587 0.000611692 -0.000733445 -0.000383595 0.001548079 0.001580758 -0.001052914 0.001416578 -0.001882253 0.002968610 0.001270950 0.000153240 -0.000746899 -0.001376936 0.001938031 0.003006712 -0.001934646 -0.002218560 0.000257562 0.002974848 0.002677096 0.003041610 0.000058734 -0.003076256 -0.001537246 -0.001556926 0.000398218 -0.002042354 0.001937482 -0.000146564 0.000487335 -0.001587526 0.003331232 -0.001248719 -0.002110442 -0.001832815 -0.000932903 -0.002333244 -0.002449861 -0.000723292 0.004122906 0.001794575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662497801974 -688.662498218659 -0.000000416685 -688.662498219361 -0.000000000702 -688.662498223647 -0.000000004286 -688.662498223766 -0.000000000119 -688.662498224 5 6.864563001045e+02 -2.804959705371e+03 8.354920955440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT34395.900S Tue Aug 1 13:07:13 2023 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.739960 0.319242 0.426151 0.475909 0.300079 0.311404 -0.686797 0.369433 -0.660453 0.482433 0.313071 0.481772 -0.592770 0.298364 -0.751468 0.495327 -0.641589 0.362571 -0.669647 0.310291 0.395329 -0.674505 0.316566 0.367370 -0.671125 0.312259 0.394348 0.356394 1.00000 -19.29598 -19.27955 -19.27744 -19.27370 -19.26548 -19.26389 -19.26283 -19.25682 -19.25176 -1.20399 -1.17506 -1.16556 -1.16098 -1.15458 -1.15135 -1.14854 -1.14007 -1.13628 -0.70957 -0.70311 -0.69949 -0.68883 -0.68371 -0.68191 -0.67996 -0.67576 -0.67295 -0.66944 -0.58036 -0.57457 -0.55828 -0.54842 -0.54171 -0.52764 -0.51828 -0.51099 -0.49890 -0.48078 -0.47388 -0.47014 -0.46179 -0.45943 -0.45563 -0.45356 -0.45187 -0.13207 -0.09686 -0.09481 -0.08647 -0.07491 -0.06102 -0.05409 -0.03060 -0.01721 -0.01294 -0.00615 -0.00543 0.00787 0.01071 0.01559 0.02036 0.02208 0.02741 0.02865 0.03901 0.05404 0.05452 0.06399 0.06859 0.08284 0.08355 0.08927 0.09202 0.10272 0.10786 0.11281 0.11675 0.11820 0.12186 0.12822 0.13315 0.14206 0.14285 0.15357 0.15970 0.17057 0.17433 0.18257 0.18903 0.19330 0.20234 0.20857 0.21855 0.22955 0.25549 0.26249 0.28157 0.30546 0.32012 0.33173 0.37104 0.37991 0.38344 0.38960 0.39607 0.40402 0.42086 0.42420 0.43359 0.45021 0.45646 0.45913 0.47285 0.47657 0.48537 0.50437 0.51367 0.52694 0.55074 0.79215 0.79449 0.80255 0.81458 0.83238 0.83881 0.85803 0.86220 0.87149 0.87640 0.88329 0.88696 0.90029 0.90372 0.91671 0.91918 0.92680 0.93253 0.93803 0.94756 0.95282 0.95948 0.96208 0.97222 0.99291 1.00694 1.01252 1.07796 1.10997 1.12151 1.12906 1.13126 1.14494 1.14852 1.15711 1.16328 1.17653 1.17973 1.19174 1.21786 1.22428 1.24300 1.24780 1.25254 1.27887 1.28899 1.29516 1.31716 1.34026 1.35417 1.36683 1.37574 1.39544 1.40974 1.42316 1.44347 1.44711 1.45924 1.48093 1.49527 1.50606 1.52189 1.53319 1.56530 1.58545 1.59831 1.61616 1.63149 1.65266 1.67687 1.73365 1.79221 1.81111 1.85039 1.88031 1.88596 1.89485 1.90079 1.90269 1.90771 1.96147 2.03795 2.09987 2.11637 2.12263 2.13042 2.14270 2.17614 2.19321 2.19427 2.22697 2.23747 2.24916 2.25002 2.33328 2.34167 2.35431 2.39710 2.41297 2.43636 2.44034 2.48162 2.51155 2.53252 2.55388 2.59437 2.62340 2.62625 2.63817 2.67334 2.69276 2.69830 2.94186 2.94574 2.95606 2.96691 2.98269 2.98779 2.99626 3.00163 3.00611 3.01114 3.01495 3.02665 3.03557 3.04803 3.05608 3.09022 3.14275 3.15227 3.15551 3.16316 3.17075 3.18375 3.18940 3.20260 3.20618 3.21737 3.52336 3.55972 3.56272 3.56918 3.57588 3.58734 3.59506 3.61646 3.63366 3.70965 3.71515 3.73763 3.75759 3.76913 3.77417 3.77785 3.78312 3.79912 3.80445 4.80938 4.82165 4.83255 4.84652 4.85256 4.87993 4.89122 4.92410 4.95319 5.17943 5.21410 5.22423 5.24901 5.27949 5.31386 5.33486 5.33878 5.48885 5.50414 5.50652 5.52601 5.53552 5.54953 5.55215 5.60905 5.63956 5.72728 49.71563 49.73273 49.74610 49.76300 49.76878 49.77605 49.78745 49.79405 49.81003 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.729975 0.313123 0.437661 0.483897 0.303888 0.315423 -0.675241 0.360764 -0.632405 0.472236 0.315117 0.480343 -0.616499 0.306165 -0.773959 0.503689 -0.664276 0.367506 -0.673383 0.320512 0.386942 -0.667665 0.316125 0.355745 -0.694913 0.328378 0.396090 0.364713 1.00000 -1.01028185e-01 -1.81473239e-01 -7.06692172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2568 -0.4613 -1.7962 1.8722 -6.2466 -29.5967 -39.4503 2.4393 4.3738 -2.5491 18.8513 -4.4989 -14.3524 2.4393 4.3738 -2.5491 -164.0654 6.6255 -14.8177 38.0208 -5.6045 -17.2067 9.2655 -6.4744 9.4361 -1.9397 -263.8930 -428.8384 -502.5417 50.1577 180.8326 1.3071 23.5548 12.6974 -49.3579 -327.2339 -433.5756 -108.8097 -47.7954 -9.2925 4.5257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6624982 8.828E-9 7.325E-6 11.3007959,-9.7455379,-1.555258,-3.5802227,-6.9341041,-2.178546 C01 [X(H19O9)] 0.011361 -0.6610417 -0.3247274 -0.000017663 -0.000024488 -0.000003255 0.000002685 0.000002860 -0.000001358 -0.000002465 0.000003720 0.000005781 -0.000002839 0.000008396 0.000002677 0.000001774 -0.000001010 0.000001843 0.000000830 -0.000000045 0.000002319 -0.000005588 -0.000020529 -0.000005632 0.000007580 0.000006400 0.000003538 -0.000004591 -0.000004985 -0.000005224 -0.000003786 -0.000003440 0.000011515 0.000005213 0.000006565 0.000004924 0.000011984 0.000000977 0.000006120 -0.000001903 -0.000000497 0.000000968 0.000000132 0.000001074 -0.000001770 -0.000005499 0.000000565 0.000001927 0.000001621 -0.000001980 -0.000002566 0.000003375 0.000005105 0.000002694 -0.000010449 0.000001077 -0.000013525 0.000007680 0.000010417 -0.000010436 -0.000002915 -0.000004320 0.000002950 0.000003388 0.000001429 0.000004624 -0.000018782 -0.000009596 0.000007157 0.000001022 0.000000647 -0.000003053 0.000022635 0.000013985 -0.000003658 -0.000002568 -0.000007360 -0.000009871 -0.000000339 0.000004571 0.000002523 0.000005643 0.000010317 0.000000273 0.000003827 0.000000144 -0.000001485 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.124,-.0506,-1.679;-2.6477,-.2224,-2.4701;-2.7391,-.1211,-.9021;1.5796,.8733,.1494;5.2116,-1.0688,-1.292;-4.1241,.0702,1.0523;-1.1886,-1.5218,1.8479;-.7713,-1.7793,.9972;1.0703,1.733,.4777;.5765,1.5073,1.3314;-1.1887,-2.306,2.4086;.4109,2.0136,-.2365;4.4171,-.6811,-1.6747;4.7058,-.1565,-2.4291;2.1267,-.3857,-.2417;2.9479,-.4729,-.7719;-3.4438,-.4183,.5794;-2.8339,-.8019,1.2349;-.2605,.9915,2.548;-.0118,1.1674,3.461;-.5573,.0614,2.4807;-.2286,-1.8276,-.7529;-.2337,-2.6856,-1.1931;-.875,-1.2613,-1.2345;-.5903,2.2212,-1.4106;-.9564,3.0612,-1.7027;-1.2325,1.5074,-1.6056;1.4558,-1.0126,-.5657; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF77 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.124,-.0506,-1.679;-2.6477,-.2224,-2.4701;-2.7391,-.1211,-.9021;1.5796,.8733,.1494;5.2116,-1.0688,-1.292;-4.1241,.0702,1.0523;-1.1886,-1.5218,1.8479;-.7713,-1.7793,.9972;1.0703,1.733,.4777;.5765,1.5073,1.3314;-1.1887,-2.306,2.4086;.4109,2.0136,-.2365;4.4171,-.6811,-1.6747;4.7058,-.1565,-2.4291;2.1267,-.3857,-.2417;2.9479,-.4729,-.7719;-3.4438,-.4183,.5794;-2.8339,-.8019,1.2349;-.2605,.9915,2.548;-.0118,1.1674,3.461;-.5573,.0614,2.4807;-.2286,-1.8276,-.7529;-.2338,-2.6856,-1.1931;-.875,-1.2613,-1.2345;-.5903,2.2212,-1.4106;-.9564,3.0612,-1.7027;-1.2325,1.5074,-1.6056;1.4558,-1.0126,-.5657; Optimization basicity/ CONF77 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF77/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 26 27 0.9642 0.9934 1.7954 1.7965 1.6673 1.0518 1.4274 0.9633 0.9618 0.9818 0.964 1.8977 1.8181 1.833 1.0117 1.0117 1.5642 1.5569 0.9631 1.737 0.9813 0.9737 0.974 0.9625 0.9786 0.9643 0.9851 0.9618 0.9798 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|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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 7 10 10 20 8 8 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 24 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 17 20 21 21 23 24 24 22 26 27 27 107.0216 117.4445 117.229 100.9103 109.6807 103.2685 106.8946 100.8364 112.4768 119.7636 120.401 94.7668 108.4989 108.7837 109.8408 106.4532 122.6328 126.5401 123.1774 113.2667 109.8509 130.1834 113.7991 108.1864 155.4608 122.6313 114.9658 108.5025 117.2403 104.9107 106.5475 164.8312 126.1809 118.325 109.0455 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|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 7 9 9 13 7 1 1 9 7 9 9 13 7 1 3 4 8 10 12 16 21 27 3 4 8 10 12 16 21 27 17 15 22 19 25 15 19 25 17 15 22 19 25 15 19 25 8 1 3 1 7 26 5 5 8 1 3 1 7 26 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.8023 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 175.0572 164.9396 173.4277 174.6558 182.1713 174.1777 167.7851 178.819 185.2663 173.6459 175.9931 187.1754 179.7049 164.1431 189.2862 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 24 24 27 27 2 3 27 2 2 3 3 24 24 8 8 11 11 18 18 11 11 18 18 21 21 10 10 12 12 8 11 21 4 4 12 12 4 4 10 10 5 5 14 14 3 6 8 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 22 22 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 18 18 18 19 19 19 19 25 25 25 25 15 15 15 15 18 18 24 24 6 18 6 18 6 18 22 22 22 12 26 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 28 16 28 17 17 17 20 21 20 21 26 27 26 27 4 28 4 28 7 7 1 1 -74.3512 143.1272 164.0982 21.5766 59.1125 -83.4091 -154.909 -39.058 74.3851 -164.4863 41.9472 69.9869 -83.5797 -34.6709 171.7625 7.2004 -137.0806 135.7146 -8.5664 -94.769 120.9499 24.0667 140.2978 -101.174 15.0571 163.1206 -80.6483 -152.2799 71.1073 90.4008 -46.212 -19.4007 -136.1648 94.5885 102.2121 -32.7159 -141.5597 83.5123 -150.4154 59.5223 93.4633 -56.5991 112.1259 -109.2744 -41.4361 97.1636 -4.5009 -157.0208 21.2006 146.1781 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|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|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. 0.00032 0.00038 0.00042 0.00047 0.00069 0.00084 0.00168 0.00195 0.00212 0.00218 0.00301 0.00351 0.00410 0.00530 0.00612 0.00693 0.00787 0.00880 0.00961 0.00981 0.01001 0.01092 0.01168 0.01211 0.01248 0.01301 0.01361 0.01444 0.01478 0.01558 0.01612 0.01711 0.01779 0.01854 0.01935 0.01965 0.02200 0.02216 0.02300 0.02378 0.02588 0.02682 0.03317 0.03501 0.04076 0.04270 0.05426 0.05549 0.05795 0.06028 0.06182 0.07185 0.07663 0.07776 0.08149 0.10143 0.11470 0.17623 0.33648 0.36942 0.38119 0.40847 0.43263 0.45182 0.45510 0.46708 0.47436 0.47776 0.48507 0.53170 0.53257 0.53361 0.53442 0.53906 0.53976 0.54137 0.54164 0.59796 Angle between quadratic step and forces= 74.95 degrees. 1 2 0.00051293 0.00000069 0.00000050 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.82211 1.87733 3.39284 3.39486 3.15069 1.98758 2.69734 1.82045 1.81760 1.85542 1.82170 3.58615 3.43573 3.46393 1.91187 1.91183 2.95600 2.94221 1.82000 3.28238 1.85447 1.84004 1.84051 1.81887 1.84932 1.82230 1.86153 1.81755 1.85159 1.86788 2.04979 2.04603 1.76122 1.91429 1.80238 1.86566 1.75993 1.96309 2.09027 2.10139 1.65399 1.89366 1.89863 1.91708 1.85796 2.14035 2.20854 2.14985 1.97688 1.91726 2.27213 1.98617 1.88821 2.71330 2.14032 2.00653 1.89373 2.04623 1.83104 1.85961 2.87685 2.20227 2.06516 1.90320 2.89380 3.05533 2.87874 3.02688 3.04832 3.17949 3.03997 2.92840 3.12098 3.23351 3.03069 3.07166 3.26683 3.13644 2.86484 3.30367 -1.29767 2.49804 2.86405 0.37658 1.03171 -1.45576 -2.70367 -0.68169 1.29826 -2.87083 0.73212 1.22150 -1.45874 -0.60512 2.99782 0.12567 -2.39251 2.36867 -0.14951 -1.65403 2.11097 0.42004 2.44866 -1.76582 0.26280 2.84699 -1.40758 -2.65779 1.24106 1.57779 -0.80655 -0.33861 -2.37652 1.65088 1.78394 -0.57100 -2.47068 1.45756 -2.62524 1.03886 1.63124 -0.98784 1.95697 -1.90720 -0.72320 1.69582 -0.07856 -2.74053 0.37002 2.55129 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00007 0.00005 0.00000 0.00004 -0.00018 -0.00015 -0.00003 0.00014 -0.00004 0.00017 -0.00001 0.00017 0.00004 -0.00073 -0.00129 -0.00140 -0.00197 -0.00074 -0.00131 0.00407 0.00460 0.00435 -0.00056 0.00069 -0.00058 0.00066 -0.00070 0.00055 -0.00011 -0.00027 -0.00076 -0.00092 -0.00013 -0.00029 0.00129 0.00149 0.00017 0.00036 0.00056 0.00075 -0.00008 -0.00007 -0.00021 -0.00020 -0.00225 -0.00288 -0.00254 0.00005 -0.00003 0.00007 -0.00001 -0.00052 0.00078 -0.00059 0.00071 -0.00049 -0.00045 -0.00065 -0.00060 0.00335 0.00261 -0.00410 -0.00370 -0.00001 -0.00001 -0.00004 0.00086 -0.00002 -0.00005 0.00010 0.00000 -0.00000 -0.00001 -0.00001 0.00063 0.00019 -0.00010 0.00007 -0.00007 -0.00042 0.00045 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00007 0.00037 0.00005 0.00042 -0.00015 -0.00072 0.00007 0.00014 -0.00022 0.00090 -0.00045 -0.00035 0.00004 -0.00007 0.00014 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00004 0.00039 0.00003 -0.00003 0.00009 0.00018 -0.00004 -0.00004 0.00022 0.00030 -0.00005 0.00023 -0.00048 -0.00003 -0.00009 -0.00003 -0.00010 -0.00021 0.00007 0.00005 0.00000 0.00004 -0.00018 -0.00015 -0.00003 0.00014 -0.00004 0.00017 -0.00001 0.00017 0.00004 -0.00073 -0.00129 -0.00140 -0.00197 -0.00074 -0.00131 0.00407 0.00460 0.00435 -0.00056 0.00069 -0.00058 0.00066 -0.00070 0.00055 -0.00011 -0.00027 -0.00076 -0.00092 -0.00013 -0.00029 0.00129 0.00149 0.00017 0.00036 0.00056 0.00075 -0.00008 -0.00007 -0.00021 -0.00020 -0.00225 -0.00289 -0.00254 0.00005 -0.00003 0.00007 -0.00001 -0.00052 0.00078 -0.00059 0.00071 -0.00049 -0.00045 -0.00065 -0.00060 0.00335 0.00261 -0.00410 -0.00370 1.82210 1.87732 3.39281 3.39572 3.15067 1.98753 2.69743 1.82045 1.81760 1.85542 1.82169 3.58678 3.43592 3.46383 1.91195 1.91176 2.95558 2.94266 1.82001 3.28236 1.85448 1.84004 1.84046 1.81887 1.84934 1.82230 1.86152 1.81756 1.85155 1.86795 2.05016 2.04609 1.76164 1.91414 1.80165 1.86573 1.76007 1.96287 2.09117 2.10094 1.65364 1.89371 1.89856 1.91722 1.85797 2.14036 2.20857 2.14988 1.97691 1.91722 2.27251 1.98620 1.88818 2.71340 2.14050 2.00649 1.89369 2.04645 1.83134 1.85956 2.87707 2.20179 2.06513 1.90311 2.89376 3.05523 2.87853 3.02696 3.04837 3.17949 3.04001 2.92822 3.12083 3.23348 3.03084 3.07162 3.26700 3.13644 2.86501 3.30371 -1.29840 2.49675 2.86265 0.37461 1.03097 -1.45707 -2.69960 -0.67709 1.30262 -2.87138 0.73281 1.22092 -1.45808 -0.60582 2.99837 0.12556 -2.39278 2.36790 -0.15044 -1.65417 2.11068 0.42134 2.45015 -1.76565 0.26316 2.84755 -1.40683 -2.65786 1.24099 1.57758 -0.80675 -0.34085 -2.37941 1.64834 1.78398 -0.57103 -2.47062 1.45755 -2.62576 1.03964 1.63065 -0.98713 1.95647 -1.90764 -0.72384 1.69523 -0.07521 -2.73792 0.36592 2.54759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002381 0.000513 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.624177e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.3719425872 28 28 28 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) -0.0231310881 0.000000 0.964218 0.000000 0.993442 1.573994 0.000000 4.232456 5.092489 4.554754 0.000000 7.416002 7.992090 8.016431 4.363549 0.000000 3.387477 3.830487 2.402992 5.830380 9.692696 0.000000 3.934293 4.739558 3.453779 4.035430 7.143259 3.432929 0.000000 3.461235 4.238808 3.198268 3.644482 6.445204 3.829440 0.981849 0.000000 4.246900 5.131968 4.455646 1.051782 5.303973 5.484305 4.192160 3.999738 0.000000 4.333789 5.276226 4.316545 1.674837 5.916240 4.923324 3.543673 3.567847 1.011719 0.000000 4.761291 5.502021 4.258879 4.782842 7.495848 4.012832 0.964002 1.563156 5.014511 4.337895 0.000000 3.573190 4.398215 3.862955 1.677808 5.801864 5.099489 4.404826 4.160027 1.011697 1.655871 5.311716 0.000000 6.571419 7.124273 7.219538 3.714186 0.963340 8.997446 6.673818 5.938490 4.654259 5.345641 7.123104 5.037817 0.000000 6.871682 7.353967 7.599960 4.181165 1.543099 9.494165 7.409500 6.661258 5.023581 5.827522 7.922633 5.287982 0.963103 0.000000 4.499611 5.271425 4.917521 1.427370 3.329568 6.399648 4.080291 3.446162 2.474356 2.908766 4.658725 2.949657 2.717850 3.389491 0.000000 5.169666 5.853056 5.699355 2.129197 2.397855 7.323694 5.007408 4.320790 3.154865 3.737434 5.530529 3.592482 1.736962 2.436516 0.981343 0.000000 2.641508 3.157840 1.667272 5.204605 8.879198 0.961833 2.812928 3.027942 5.001561 4.520594 3.463305 4.630209 8.181916 8.691102 5.630779 6.533192 0.000000 3.091759 3.754663 2.244756 4.843956 8.437181 1.567950 1.897708 2.294761 4.716140 4.119736 2.519305 4.541014 7.813949 8.407637 5.192442 6.129009 0.973954 0.000000 4.735610 5.688053 4.391346 3.025465 6.995330 4.244229 2.769167 3.216073 2.570458 1.564247 3.428526 3.041202 6.519965 7.124184 3.921532 4.843619 3.999480 3.400412 0.000000 5.689003 6.637647 5.304226 3.685871 7.407763 4.890566 3.349471 3.915371 3.223518 2.235398 3.815450 3.816566 7.029092 7.661682 4.549240 5.419223 4.753598 4.098576 0.962503 0.000000 4.446322 5.381526 4.029422 3.265008 6.984981 3.842236 1.818109 2.373705 3.074940 2.167209 2.451261 3.483006 6.524066 7.200911 3.849055 4.811552 3.489484 2.735006 0.978620 1.575417 0.000000 2.758242 3.373116 3.039255 3.373314 5.519236 4.694204 2.789181 1.833033 3.984963 4.014209 3.338503 3.928220 4.873088 5.472721 2.808588 3.453379 3.754799 3.433823 4.341071 5.174428 3.759339 0.000000 3.279076 3.677736 3.596977 4.213900 5.681151 5.269829 3.393229 2.430659 4.900670 4.960799 3.745390 4.838751 5.087301 5.685372 3.430269 3.898252 4.311212 4.025464 5.245767 6.046159 4.598632 0.964321 0.000000 1.795416 2.397706 2.210347 3.535155 6.089872 4.190381 3.109268 2.293390 3.960059 4.044199 3.802845 3.657189 5.341979 5.813172 3.280642 3.930665 3.255715 3.185327 4.445264 5.356485 3.956391 0.985077 1.562496 0.000000 2.754145 3.365514 3.219000 2.993174 6.670861 4.814606 4.998594 4.672698 2.561542 3.064198 5.953121 1.556948 5.793756 5.894049 3.942619 4.492831 4.366861 4.601192 4.158263 5.017715 4.450546 4.117819 4.924564 3.498609 0.000000 3.323746 3.772450 3.734426 3.827431 7.434421 5.154704 5.802209 5.545693 3.259779 3.737722 6.764940 2.262121 6.548360 6.553048 4.849905 5.347993 4.847953 5.203657 4.778797 5.580628 5.163245 5.033187 5.814492 4.348643 0.961805 0.000000 1.796482 2.396287 2.327310 3.374986 6.947085 4.182228 4.593986 4.217753 3.113536 3.449385 5.536910 2.198131 6.059124 6.221799 4.090037 4.700329 3.656797 3.995634 4.296883 5.222671 4.386810 3.585697 4.330001 2.816281 0.979821 1.581190 0.000000 3.870393 4.592455 4.301761 2.020767 3.825749 5.909833 3.616307 2.826802 2.962392 3.274391 4.184784 3.218412 3.179492 3.842862 0.973709 1.600031 5.066592 4.657058 4.081371 4.808395 3.806093 1.880591 2.459124 2.437583 3.918938 4.869101 3.828716 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5465,-2.1155,-.4325;1.8273,-2.9749,-.7677;2.3551,-1.5396,-.395;-1.4963,.4623,.9854;-5.3837,.4635,-.9965;4.2328,-.114,.0696;1.6413,1.7406,-1.2068;1.0024,1.1008,-1.5896;-.9166,.4729,1.863;-.2026,1.1833,1.7675;1.8001,2.4138,-1.8784;-.4847,-.4346,1.9792;-4.7293,-.1884,-.7231;-5.219,-.9168,-.3266;-2.1292,.4762,-.2939;-3.066,.2191,-.4323;3.4478,-.2821,-.4601;3.0472,.5752,-.6904;.9432,2.1947,1.4341;.9605,3.0922,1.7812;1.2106,2.2204,.4931;-.0098,-.3912,-1.9199;-.1271,-.6499,-2.8415;.4744,-1.1283,-1.4811;.1462,-1.8569,1.925;.4143,-2.3883,2.6806;.709,-2.0869,1.1566;-1.5752,.1007,-1.0011; 0.8450949 0.4468400 0.4368669 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= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498223771 -688.662498224 1 6.864563340987e+02 -2.804959708030e+03 8.354920642085e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.49D+01 1.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 9.77D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.63D-05 5.82D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.18D-08 3.37D-05. 52 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.72D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.823 1.185 75.361 1.536 -0.933 72.641 87.466 0.899 89.076 2.059 -1.381 86.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5936.200S Tue Aug 1 13:19:36 2023 -19.29598 -19.27955 -19.27745 -19.27370 -19.26548 -19.26389 -19.26283 -19.25683 -19.25176 -1.20399 -1.17506 -1.16556 -1.16098 -1.15458 -1.15135 -1.14854 -1.14007 -1.13628 -0.70957 -0.70311 -0.69949 -0.68883 -0.68371 -0.68191 -0.67996 -0.67576 -0.67295 -0.66944 -0.58036 -0.57457 -0.55828 -0.54842 -0.54171 -0.52764 -0.51828 -0.51099 -0.49890 -0.48078 -0.47388 -0.47014 -0.46179 -0.45943 -0.45563 -0.45356 -0.45187 -0.13207 -0.09686 -0.09481 -0.08647 -0.07491 -0.06102 -0.05409 -0.03060 -0.01721 -0.01294 -0.00615 -0.00543 0.00787 0.01071 0.01559 0.02036 0.02208 0.02741 0.02865 0.03901 0.05404 0.05452 0.06399 0.06859 0.08284 0.08355 0.08927 0.09202 0.10272 0.10786 0.11281 0.11675 0.11820 0.12186 0.12822 0.13315 0.14206 0.14285 0.15357 0.15970 0.17057 0.17433 0.18257 0.18903 0.19330 0.20234 0.20857 0.21855 0.22955 0.25549 0.26249 0.28157 0.30546 0.32012 0.33173 0.37104 0.37991 0.38344 0.38960 0.39607 0.40402 0.42086 0.42420 0.43359 0.45021 0.45646 0.45913 0.47285 0.47657 0.48537 0.50437 0.51367 0.52694 0.55074 0.79215 0.79449 0.80255 0.81458 0.83238 0.83881 0.85803 0.86220 0.87149 0.87640 0.88329 0.88696 0.90029 0.90372 0.91671 0.91918 0.92680 0.93253 0.93803 0.94756 0.95282 0.95948 0.96208 0.97222 0.99291 1.00694 1.01252 1.07796 1.10997 1.12151 1.12906 1.13126 1.14494 1.14852 1.15711 1.16328 1.17653 1.17973 1.19174 1.21786 1.22428 1.24300 1.24780 1.25254 1.27887 1.28899 1.29516 1.31716 1.34026 1.35417 1.36683 1.37574 1.39544 1.40974 1.42316 1.44347 1.44711 1.45924 1.48093 1.49527 1.50605 1.52189 1.53319 1.56530 1.58545 1.59831 1.61616 1.63149 1.65266 1.67687 1.73365 1.79221 1.81111 1.85039 1.88031 1.88596 1.89485 1.90079 1.90269 1.90771 1.96146 2.03795 2.09987 2.11637 2.12263 2.13042 2.14269 2.17614 2.19320 2.19427 2.22697 2.23747 2.24916 2.25002 2.33328 2.34167 2.35431 2.39710 2.41297 2.43636 2.44034 2.48162 2.51155 2.53252 2.55388 2.59437 2.62340 2.62625 2.63817 2.67334 2.69276 2.69830 2.94186 2.94574 2.95606 2.96691 2.98269 2.98779 2.99626 3.00163 3.00611 3.01114 3.01495 3.02665 3.03557 3.04803 3.05608 3.09022 3.14275 3.15227 3.15551 3.16316 3.17075 3.18375 3.18940 3.20260 3.20618 3.21737 3.52336 3.55972 3.56272 3.56918 3.57588 3.58734 3.59506 3.61646 3.63366 3.70965 3.71515 3.73763 3.75759 3.76913 3.77417 3.77785 3.78312 3.79912 3.80445 4.80938 4.82165 4.83255 4.84652 4.85256 4.87993 4.89122 4.92410 4.95319 5.17943 5.21410 5.22423 5.24901 5.27949 5.31386 5.33486 5.33878 5.48885 5.50414 5.50652 5.52601 5.53552 5.54953 5.55215 5.60905 5.63956 5.72728 49.71563 49.73273 49.74610 49.76299 49.76878 49.77605 49.78745 49.79404 49.81003 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.729977 0.313124 0.437662 0.483897 0.303888 0.315423 -0.675243 0.360765 -0.632405 0.472235 0.315118 0.480343 -0.616499 0.306165 -0.773960 0.503689 -0.664276 0.367506 -0.673382 0.320512 0.386942 -0.667664 0.316125 0.355745 -0.694913 0.328378 0.396090 0.364714 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.020809 0.000639 0.804070 -0.006446 0.094443 0.018652 0.034072 0.004206 0.029555 1.00000 -1.01027927e-01 -1.81473282e-01 -7.06693044e-01 7.98230450e+01 1.18487618e+00 7.53607021e+01 1.53588827e+00 -9.33238772e-01 7.26412473e+01 -1.7910 -0.0007 -0.0005 0.0005 2.5161 3.7273 21.9187 32.8849 44.1473 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9180 32.8828 44.1465 45.3545 59.6005 66.2356 75.8766 91.4607 96.4209 107.5648 117.6534 164.4175 171.1276 184.8555 193.6652 205.9824 210.7460 225.7287 234.7137 242.1181 260.3766 263.3553 285.0201 301.2591 321.7117 340.1435 345.4333 392.7621 413.1666 430.8114 431.5225 472.9077 501.8658 515.7058 558.3063 574.6962 612.3058 655.3221 684.6083 713.6546 760.2024 761.8495 790.3135 826.9766 852.6831 983.2478 1022.3305 1073.7318 1407.6125 1620.3982 1631.9094 1633.4966 1638.2188 1654.2023 1662.0219 1669.4101 1671.7349 1736.5210 1760.4934 2305.7059 2909.1130 3027.6547 3265.5454 3422.9028 3493.8815 3496.1360 3535.1369 3554.9126 3644.2570 3654.1137 3814.1624 3847.9159 3851.0402 3855.9876 3876.6642 3885.6447 3888.3665 3910.3984 4.7906 4.6861 5.2928 5.2765 5.6092 5.2208 5.1733 5.0494 4.6434 1.1012 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF77 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 594.3719425872 28 28 28 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) -0.0231310881 0.000000 0.964218 0.000000 0.993442 1.573994 0.000000 4.232456 5.092489 4.554754 0.000000 7.416002 7.992090 8.016431 4.363549 0.000000 3.387477 3.830487 2.402992 5.830380 9.692696 0.000000 3.934293 4.739558 3.453779 4.035430 7.143259 3.432929 0.000000 3.461235 4.238808 3.198268 3.644482 6.445204 3.829440 0.981849 0.000000 4.246900 5.131968 4.455646 1.051782 5.303973 5.484305 4.192160 3.999738 0.000000 4.333789 5.276226 4.316545 1.674837 5.916240 4.923324 3.543673 3.567847 1.011719 0.000000 4.761291 5.502021 4.258879 4.782842 7.495848 4.012832 0.964002 1.563156 5.014511 4.337895 0.000000 3.573190 4.398215 3.862955 1.677808 5.801864 5.099489 4.404826 4.160027 1.011697 1.655871 5.311716 0.000000 6.571419 7.124273 7.219538 3.714186 0.963340 8.997446 6.673818 5.938490 4.654259 5.345641 7.123104 5.037817 0.000000 6.871682 7.353967 7.599960 4.181165 1.543099 9.494165 7.409500 6.661258 5.023581 5.827522 7.922633 5.287982 0.963103 0.000000 4.499611 5.271425 4.917521 1.427370 3.329568 6.399648 4.080291 3.446162 2.474356 2.908766 4.658725 2.949657 2.717850 3.389491 0.000000 5.169666 5.853056 5.699355 2.129197 2.397855 7.323694 5.007408 4.320790 3.154865 3.737434 5.530529 3.592482 1.736962 2.436516 0.981343 0.000000 2.641508 3.157840 1.667272 5.204605 8.879198 0.961833 2.812928 3.027942 5.001561 4.520594 3.463305 4.630209 8.181916 8.691102 5.630779 6.533192 0.000000 3.091759 3.754663 2.244756 4.843956 8.437181 1.567950 1.897708 2.294761 4.716140 4.119736 2.519305 4.541014 7.813949 8.407637 5.192442 6.129009 0.973954 0.000000 4.735610 5.688053 4.391346 3.025465 6.995330 4.244229 2.769167 3.216073 2.570458 1.564247 3.428526 3.041202 6.519965 7.124184 3.921532 4.843619 3.999480 3.400412 0.000000 5.689003 6.637647 5.304226 3.685871 7.407763 4.890566 3.349471 3.915371 3.223518 2.235398 3.815450 3.816566 7.029092 7.661682 4.549240 5.419223 4.753598 4.098576 0.962503 0.000000 4.446322 5.381526 4.029422 3.265008 6.984981 3.842236 1.818109 2.373705 3.074940 2.167209 2.451261 3.483006 6.524066 7.200911 3.849055 4.811552 3.489484 2.735006 0.978620 1.575417 0.000000 2.758242 3.373116 3.039255 3.373314 5.519236 4.694204 2.789181 1.833033 3.984963 4.014209 3.338503 3.928220 4.873088 5.472721 2.808588 3.453379 3.754799 3.433823 4.341071 5.174428 3.759339 0.000000 3.279076 3.677736 3.596977 4.213900 5.681151 5.269829 3.393229 2.430659 4.900670 4.960799 3.745390 4.838751 5.087301 5.685372 3.430269 3.898252 4.311212 4.025464 5.245767 6.046159 4.598632 0.964321 0.000000 1.795416 2.397706 2.210347 3.535155 6.089872 4.190381 3.109268 2.293390 3.960059 4.044199 3.802845 3.657189 5.341979 5.813172 3.280642 3.930665 3.255715 3.185327 4.445264 5.356485 3.956391 0.985077 1.562496 0.000000 2.754145 3.365514 3.219000 2.993174 6.670861 4.814606 4.998594 4.672698 2.561542 3.064198 5.953121 1.556948 5.793756 5.894049 3.942619 4.492831 4.366861 4.601192 4.158263 5.017715 4.450546 4.117819 4.924564 3.498609 0.000000 3.323746 3.772450 3.734426 3.827431 7.434421 5.154704 5.802209 5.545693 3.259779 3.737722 6.764940 2.262121 6.548360 6.553048 4.849905 5.347993 4.847953 5.203657 4.778797 5.580628 5.163245 5.033187 5.814492 4.348643 0.961805 0.000000 1.796482 2.396287 2.327310 3.374986 6.947085 4.182228 4.593986 4.217753 3.113536 3.449385 5.536910 2.198131 6.059124 6.221799 4.090037 4.700329 3.656797 3.995634 4.296883 5.222671 4.386810 3.585697 4.330001 2.816281 0.979821 1.581190 0.000000 3.870393 4.592455 4.301761 2.020767 3.825749 5.909833 3.616307 2.826802 2.962392 3.274391 4.184784 3.218412 3.179492 3.842862 0.973709 1.600031 5.066592 4.657058 4.081371 4.808395 3.806093 1.880591 2.459124 2.437583 3.918938 4.869101 3.828716 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5465,-2.1155,-.4325;1.8273,-2.9749,-.7677;2.3551,-1.5396,-.395;-1.4963,.4623,.9854;-5.3837,.4635,-.9965;4.2328,-.114,.0696;1.6413,1.7406,-1.2068;1.0024,1.1008,-1.5896;-.9166,.4729,1.863;-.2026,1.1833,1.7675;1.8001,2.4138,-1.8784;-.4847,-.4346,1.9792;-4.7293,-.1884,-.7231;-5.219,-.9168,-.3266;-2.1292,.4762,-.2939;-3.066,.2191,-.4323;3.4478,-.2821,-.4601;3.0472,.5752,-.6904;.9432,2.1947,1.4341;.9605,3.0922,1.7812;1.2106,2.2204,.4931;-.0098,-.3912,-1.9199;-.1271,-.6499,-2.8415;.4744,-1.1283,-1.4811;.1462,-1.8569,1.925;.4143,-2.3883,2.6806;.709,-2.0869,1.1566;-1.5752,.1007,-1.0011; 0.8450949 0.4468400 0.4368669 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= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498223782 -688.662498223764 0.000000000018 -688.662498224 2 6.864563116934e+02 -2.804959665559e+03 8.354920441430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT132.900S Tue Aug 1 13:19:53 2023 -19.29598 -19.27955 -19.27744 -19.27370 -19.26548 -19.26389 -19.26283 -19.25682 -19.25176 -1.20399 -1.17506 -1.16556 -1.16098 -1.15458 -1.15135 -1.14854 -1.14007 -1.13628 -0.70957 -0.70311 -0.69949 -0.68883 -0.68371 -0.68191 -0.67996 -0.67576 -0.67295 -0.66944 -0.58036 -0.57457 -0.55828 -0.54842 -0.54171 -0.52764 -0.51828 -0.51099 -0.49890 -0.48078 -0.47388 -0.47014 -0.46179 -0.45943 -0.45563 -0.45356 -0.45187 -0.13207 -0.09686 -0.09481 -0.08647 -0.07491 -0.06102 -0.05409 -0.03060 -0.01721 -0.01294 -0.00615 -0.00543 0.00787 0.01071 0.01559 0.02036 0.02208 0.02741 0.02865 0.03901 0.05404 0.05452 0.06399 0.06859 0.08284 0.08355 0.08927 0.09202 0.10272 0.10786 0.11281 0.11675 0.11820 0.12186 0.12822 0.13315 0.14206 0.14285 0.15357 0.15970 0.17057 0.17433 0.18257 0.18903 0.19330 0.20234 0.20857 0.21855 0.22955 0.25549 0.26249 0.28157 0.30546 0.32012 0.33173 0.37104 0.37991 0.38344 0.38960 0.39607 0.40402 0.42086 0.42420 0.43359 0.45021 0.45646 0.45913 0.47285 0.47657 0.48537 0.50437 0.51367 0.52694 0.55074 0.79215 0.79449 0.80255 0.81458 0.83238 0.83881 0.85803 0.86220 0.87149 0.87640 0.88329 0.88696 0.90029 0.90372 0.91671 0.91918 0.92680 0.93253 0.93803 0.94756 0.95282 0.95948 0.96208 0.97222 0.99291 1.00694 1.01252 1.07796 1.10997 1.12151 1.12906 1.13126 1.14494 1.14852 1.15711 1.16328 1.17653 1.17973 1.19174 1.21786 1.22428 1.24300 1.24780 1.25254 1.27887 1.28899 1.29516 1.31716 1.34026 1.35417 1.36683 1.37574 1.39544 1.40974 1.42316 1.44347 1.44711 1.45924 1.48093 1.49527 1.50605 1.52189 1.53319 1.56530 1.58545 1.59831 1.61616 1.63149 1.65266 1.67687 1.73365 1.79221 1.81111 1.85039 1.88031 1.88596 1.89485 1.90079 1.90269 1.90771 1.96147 2.03795 2.09987 2.11637 2.12263 2.13042 2.14269 2.17614 2.19321 2.19427 2.22697 2.23747 2.24916 2.25002 2.33328 2.34167 2.35431 2.39710 2.41297 2.43636 2.44034 2.48162 2.51155 2.53252 2.55388 2.59437 2.62340 2.62625 2.63817 2.67334 2.69276 2.69830 2.94186 2.94574 2.95606 2.96691 2.98269 2.98779 2.99626 3.00163 3.00611 3.01114 3.01495 3.02665 3.03557 3.04803 3.05608 3.09022 3.14275 3.15227 3.15551 3.16316 3.17075 3.18375 3.18940 3.20260 3.20618 3.21737 3.52336 3.55972 3.56272 3.56918 3.57588 3.58734 3.59506 3.61646 3.63366 3.70965 3.71515 3.73763 3.75759 3.76913 3.77417 3.77785 3.78312 3.79912 3.80445 4.80938 4.82165 4.83255 4.84652 4.85256 4.87993 4.89122 4.92410 4.95319 5.17943 5.21410 5.22423 5.24901 5.27949 5.31386 5.33486 5.33878 5.48885 5.50414 5.50652 5.52601 5.53552 5.54953 5.55215 5.60905 5.63956 5.72728 49.71563 49.73273 49.74610 49.76300 49.76878 49.77605 49.78745 49.79404 49.81003 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.729976 0.313123 0.437662 0.483897 0.303888 0.315423 -0.675242 0.360764 -0.632405 0.472236 0.315117 0.480343 -0.616499 0.306165 -0.773959 0.503689 -0.664276 0.367506 -0.673383 0.320512 0.386942 -0.667664 0.316125 0.355745 -0.694913 0.328378 0.396090 0.364713 1.00000 -0.2568 -0.4613 -1.7962 1.8722 -6.2465 -29.5967 -39.4503 2.4393 4.3738 -2.5491 18.8513 -4.4989 -14.3524 2.4393 4.3738 -2.5491 -164.0654 6.6255 -14.8177 38.0208 -5.6045 -17.2067 9.2655 -6.4744 9.4361 -1.9397 -263.8925 -428.8382 -502.5417 50.1577 180.8326 1.3070 23.5548 12.6974 -49.3580 -327.2338 -433.5756 -108.8096 -47.7954 -9.2926 4.5257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624982 RMSD=8.859e-09 Dipole=0.0113609,-0.661042,-0.3247274 Quadrupole=11.3007974,-9.7455346,-1.5552628,-3.5802242,-6.9341043,-2.1785456 PG=C01 [X(H19O9)] 0 -2.1239812566 -0.0505971497 -1.6789986648 0 -2.6477353837 -0.2223513268 -2.4701367202 0 -2.7390694758 -0.1210601288 -0.9020629314 0 1.5796454944 0.8733405083 0.149435002 0 5.2115850922 -1.0688095841 -1.291962832 0 -4.1241364905 0.0701610889 1.052263917 0 -1.1885744072 -1.5218194308 1.8479233387 0 -0.7713464931 -1.7792656818 0.9972360994 0 1.0703134019 1.7330364343 0.4776875566 0 0.576500991 1.5072532054 1.3313542631 0 -1.1886646065 -2.3060348723 2.4085528448 0 0.4109390506 2.0136196475 -0.2364756973 0 4.4171196338 -0.6810944751 -1.674749349 0 4.70582142 -0.1564716268 -2.4290636834 0 2.1267266613 -0.385655238 -0.2417376156 0 2.9479230525 -0.4729405972 -0.7718813858 0 -3.4437557155 -0.4183444923 0.5794351777 0 -2.8339065128 -0.801865922 1.2348600385 0 -0.2605489913 0.991531634 2.5480084379 0 -0.0117680905 1.1674212553 3.4610156837 0 -0.5572882952 0.0614211671 2.4806534101 0 -0.2285994483 -1.8276267962 -0.7529345683 0 -0.2337495068 -2.6856070825 -1.1931147398 0 -0.8749713164 -1.261347454 -1.2345033741 0 -0.5903166524 2.2212149633 -1.4105619326 0 -0.9564388258 3.061245664 -1.7027464804 0 -1.2325489664 1.5073842102 -1.6055818685 0 1.4558271461 -1.0125995928 -0.5656871279 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.124,-.0506,-1.679;-2.6477,-.2224,-2.4701;-2.7391,-.1211,-.9021;1.5796,.8733,.1494;5.2116,-1.0688,-1.292;-4.1241,.0702,1.0523;-1.1886,-1.5218,1.8479;-.7713,-1.7793,.9972;1.0703,1.733,.4777;.5765,1.5073,1.3314;-1.1887,-2.306,2.4086;.4109,2.0136,-.2365;4.4171,-.6811,-1.6747;4.7058,-.1565,-2.4291;2.1267,-.3857,-.2417;2.9479,-.4729,-.7719;-3.4438,-.4183,.5794;-2.8339,-.8019,1.2349;-.2605,.9915,2.548;-.0118,1.1674,3.461;-.5573,.0614,2.4807;-.2286,-1.8276,-.7529;-.2338,-2.6856,-1.1931;-.875,-1.2613,-1.2345;-.5903,2.2212,-1.4106;-.9564,3.0612,-1.7027;-1.2325,1.5074,-1.6056;1.4558,-1.0126,-.5657; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF77 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 594.3719425872 28 28 28 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) -0.0231310881 0.000000 0.964218 0.000000 0.993442 1.573994 0.000000 4.232456 5.092489 4.554754 0.000000 7.416002 7.992090 8.016431 4.363549 0.000000 3.387477 3.830487 2.402992 5.830380 9.692696 0.000000 3.934293 4.739558 3.453779 4.035430 7.143259 3.432929 0.000000 3.461235 4.238808 3.198268 3.644482 6.445204 3.829440 0.981849 0.000000 4.246900 5.131968 4.455646 1.051782 5.303973 5.484305 4.192160 3.999738 0.000000 4.333789 5.276226 4.316545 1.674837 5.916240 4.923324 3.543673 3.567847 1.011719 0.000000 4.761291 5.502021 4.258879 4.782842 7.495848 4.012832 0.964002 1.563156 5.014511 4.337895 0.000000 3.573190 4.398215 3.862955 1.677808 5.801864 5.099489 4.404826 4.160027 1.011697 1.655871 5.311716 0.000000 6.571419 7.124273 7.219538 3.714186 0.963340 8.997446 6.673818 5.938490 4.654259 5.345641 7.123104 5.037817 0.000000 6.871682 7.353967 7.599960 4.181165 1.543099 9.494165 7.409500 6.661258 5.023581 5.827522 7.922633 5.287982 0.963103 0.000000 4.499611 5.271425 4.917521 1.427370 3.329568 6.399648 4.080291 3.446162 2.474356 2.908766 4.658725 2.949657 2.717850 3.389491 0.000000 5.169666 5.853056 5.699355 2.129197 2.397855 7.323694 5.007408 4.320790 3.154865 3.737434 5.530529 3.592482 1.736962 2.436516 0.981343 0.000000 2.641508 3.157840 1.667272 5.204605 8.879198 0.961833 2.812928 3.027942 5.001561 4.520594 3.463305 4.630209 8.181916 8.691102 5.630779 6.533192 0.000000 3.091759 3.754663 2.244756 4.843956 8.437181 1.567950 1.897708 2.294761 4.716140 4.119736 2.519305 4.541014 7.813949 8.407637 5.192442 6.129009 0.973954 0.000000 4.735610 5.688053 4.391346 3.025465 6.995330 4.244229 2.769167 3.216073 2.570458 1.564247 3.428526 3.041202 6.519965 7.124184 3.921532 4.843619 3.999480 3.400412 0.000000 5.689003 6.637647 5.304226 3.685871 7.407763 4.890566 3.349471 3.915371 3.223518 2.235398 3.815450 3.816566 7.029092 7.661682 4.549240 5.419223 4.753598 4.098576 0.962503 0.000000 4.446322 5.381526 4.029422 3.265008 6.984981 3.842236 1.818109 2.373705 3.074940 2.167209 2.451261 3.483006 6.524066 7.200911 3.849055 4.811552 3.489484 2.735006 0.978620 1.575417 0.000000 2.758242 3.373116 3.039255 3.373314 5.519236 4.694204 2.789181 1.833033 3.984963 4.014209 3.338503 3.928220 4.873088 5.472721 2.808588 3.453379 3.754799 3.433823 4.341071 5.174428 3.759339 0.000000 3.279076 3.677736 3.596977 4.213900 5.681151 5.269829 3.393229 2.430659 4.900670 4.960799 3.745390 4.838751 5.087301 5.685372 3.430269 3.898252 4.311212 4.025464 5.245767 6.046159 4.598632 0.964321 0.000000 1.795416 2.397706 2.210347 3.535155 6.089872 4.190381 3.109268 2.293390 3.960059 4.044199 3.802845 3.657189 5.341979 5.813172 3.280642 3.930665 3.255715 3.185327 4.445264 5.356485 3.956391 0.985077 1.562496 0.000000 2.754145 3.365514 3.219000 2.993174 6.670861 4.814606 4.998594 4.672698 2.561542 3.064198 5.953121 1.556948 5.793756 5.894049 3.942619 4.492831 4.366861 4.601192 4.158263 5.017715 4.450546 4.117819 4.924564 3.498609 0.000000 3.323746 3.772450 3.734426 3.827431 7.434421 5.154704 5.802209 5.545693 3.259779 3.737722 6.764940 2.262121 6.548360 6.553048 4.849905 5.347993 4.847953 5.203657 4.778797 5.580628 5.163245 5.033187 5.814492 4.348643 0.961805 0.000000 1.796482 2.396287 2.327310 3.374986 6.947085 4.182228 4.593986 4.217753 3.113536 3.449385 5.536910 2.198131 6.059124 6.221799 4.090037 4.700329 3.656797 3.995634 4.296883 5.222671 4.386810 3.585697 4.330001 2.816281 0.979821 1.581190 0.000000 3.870393 4.592455 4.301761 2.020767 3.825749 5.909833 3.616307 2.826802 2.962392 3.274391 4.184784 3.218412 3.179492 3.842862 0.973709 1.600031 5.066592 4.657058 4.081371 4.808395 3.806093 1.880591 2.459124 2.437583 3.918938 4.869101 3.828716 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5465,-2.1155,-.4325;1.8273,-2.9749,-.7677;2.3551,-1.5396,-.395;-1.4963,.4623,.9854;-5.3837,.4635,-.9965;4.2328,-.114,.0696;1.6413,1.7406,-1.2068;1.0024,1.1008,-1.5896;-.9166,.4729,1.863;-.2026,1.1833,1.7675;1.8001,2.4138,-1.8784;-.4847,-.4346,1.9792;-4.7293,-.1884,-.7231;-5.219,-.9168,-.3266;-2.1292,.4762,-.2939;-3.066,.2191,-.4323;3.4478,-.2821,-.4601;3.0472,.5752,-.6904;.9432,2.1947,1.4341;.9605,3.0922,1.7812;1.2106,2.2204,.4931;-.0098,-.3912,-1.9199;-.1271,-.6499,-2.8415;.4744,-1.1283,-1.4811;.1462,-1.8569,1.925;.4143,-2.3883,2.6806;.709,-2.0869,1.1566;-1.5752,.1007,-1.0011; 0.8450949 0.4468400 0.4368669 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= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498223782 -688.662498223756 0.000000000026 -688.662498224 2 6.864563116934e+02 -2.804959665559e+03 8.354920441430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1387.400S Tue Aug 1 13:23:10 2023 -19.29598 -19.27955 -19.27744 -19.27370 -19.26548 -19.26389 -19.26283 -19.25682 -19.25176 -1.20399 -1.17506 -1.16556 -1.16098 -1.15458 -1.15135 -1.14854 -1.14007 -1.13628 -0.70957 -0.70311 -0.69949 -0.68883 -0.68371 -0.68191 -0.67996 -0.67576 -0.67295 -0.66944 -0.58036 -0.57457 -0.55828 -0.54842 -0.54171 -0.52764 -0.51828 -0.51099 -0.49890 -0.48078 -0.47388 -0.47014 -0.46179 -0.45943 -0.45563 -0.45356 -0.45187 -0.13207 -0.09686 -0.09481 -0.08647 -0.07491 -0.06102 -0.05409 -0.03060 -0.01721 -0.01294 -0.00615 -0.00543 0.00787 0.01071 0.01559 0.02036 0.02208 0.02741 0.02865 0.03901 0.05404 0.05452 0.06399 0.06859 0.08284 0.08355 0.08927 0.09202 0.10272 0.10786 0.11281 0.11675 0.11820 0.12186 0.12822 0.13315 0.14206 0.14285 0.15357 0.15970 0.17057 0.17433 0.18257 0.18903 0.19330 0.20234 0.20857 0.21855 0.22955 0.25549 0.26249 0.28157 0.30546 0.32012 0.33173 0.37104 0.37991 0.38344 0.38960 0.39607 0.40402 0.42086 0.42420 0.43359 0.45021 0.45646 0.45913 0.47285 0.47657 0.48537 0.50437 0.51367 0.52694 0.55074 0.79215 0.79449 0.80255 0.81458 0.83238 0.83881 0.85803 0.86220 0.87149 0.87640 0.88329 0.88696 0.90029 0.90372 0.91671 0.91918 0.92680 0.93253 0.93803 0.94756 0.95282 0.95948 0.96208 0.97222 0.99291 1.00694 1.01252 1.07796 1.10997 1.12151 1.12906 1.13126 1.14494 1.14852 1.15711 1.16328 1.17653 1.17973 1.19174 1.21786 1.22428 1.24300 1.24780 1.25254 1.27887 1.28899 1.29516 1.31716 1.34026 1.35417 1.36683 1.37574 1.39544 1.40974 1.42316 1.44347 1.44711 1.45924 1.48093 1.49527 1.50605 1.52189 1.53319 1.56530 1.58545 1.59831 1.61616 1.63149 1.65266 1.67687 1.73365 1.79221 1.81111 1.85039 1.88031 1.88596 1.89485 1.90079 1.90269 1.90771 1.96147 2.03795 2.09987 2.11637 2.12263 2.13042 2.14269 2.17614 2.19321 2.19427 2.22697 2.23747 2.24916 2.25002 2.33328 2.34167 2.35431 2.39710 2.41297 2.43636 2.44034 2.48162 2.51155 2.53252 2.55388 2.59437 2.62340 2.62625 2.63817 2.67334 2.69276 2.69830 2.94186 2.94574 2.95606 2.96691 2.98269 2.98779 2.99626 3.00163 3.00611 3.01114 3.01495 3.02665 3.03557 3.04803 3.05608 3.09022 3.14275 3.15227 3.15551 3.16316 3.17075 3.18375 3.18940 3.20260 3.20618 3.21737 3.52336 3.55972 3.56272 3.56918 3.57588 3.58734 3.59506 3.61646 3.63366 3.70965 3.71515 3.73763 3.75759 3.76913 3.77417 3.77785 3.78312 3.79912 3.80445 4.80938 4.82165 4.83255 4.84652 4.85256 4.87993 4.89122 4.92410 4.95319 5.17943 5.21410 5.22423 5.24901 5.27949 5.31386 5.33486 5.33878 5.48885 5.50414 5.50652 5.52601 5.53552 5.54953 5.55215 5.60905 5.63956 5.72728 49.71563 49.73273 49.74610 49.76300 49.76878 49.77605 49.78745 49.79404 49.81003 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.729976 0.313123 0.437662 0.483897 0.303888 0.315423 -0.675242 0.360764 -0.632405 0.472236 0.315117 0.480343 -0.616499 0.306165 -0.773959 0.503689 -0.664276 0.367506 -0.673383 0.320512 0.386942 -0.667664 0.316125 0.355745 -0.694913 0.328378 0.396090 0.364713 1.00000 -0.2568 -0.4613 -1.7962 1.8722 -6.2465 -29.5967 -39.4503 2.4393 4.3738 -2.5491 18.8513 -4.4989 -14.3524 2.4393 4.3738 -2.5491 -164.0654 6.6255 -14.8177 38.0208 -5.6045 -17.2067 9.2655 -6.4744 9.4361 -1.9397 -263.8925 -428.8382 -502.5417 50.1577 180.8326 1.3070 23.5548 12.6974 -49.3580 -327.2338 -433.5756 -108.8096 -47.7954 -9.2926 4.5257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624982 RMSD=8.859e-09 Dipole=0.0113609,-0.661042,-0.3247274 Quadrupole=11.3007974,-9.7455346,-1.5552628,-3.5802242,-6.9341043,-2.1785456 PG=C01 [X(H19O9)] 0 -2.1239812566 -0.0505971497 -1.6789986648 0 -2.6477353837 -0.2223513268 -2.4701367202 0 -2.7390694758 -0.1210601288 -0.9020629314 0 1.5796454944 0.8733405083 0.149435002 0 5.2115850922 -1.0688095841 -1.291962832 0 -4.1241364905 0.0701610889 1.052263917 0 -1.1885744072 -1.5218194308 1.8479233387 0 -0.7713464931 -1.7792656818 0.9972360994 0 1.0703134019 1.7330364343 0.4776875566 0 0.576500991 1.5072532054 1.3313542631 0 -1.1886646065 -2.3060348723 2.4085528448 0 0.4109390506 2.0136196475 -0.2364756973 0 4.4171196338 -0.6810944751 -1.674749349 0 4.70582142 -0.1564716268 -2.4290636834 0 2.1267266613 -0.385655238 -0.2417376156 0 2.9479230525 -0.4729405972 -0.7718813858 0 -3.4437557155 -0.4183444923 0.5794351777 0 -2.8339065128 -0.801865922 1.2348600385 0 -0.2605489913 0.991531634 2.5480084379 0 -0.0117680905 1.1674212553 3.4610156837 0 -0.5572882952 0.0614211671 2.4806534101 0 -0.2285994483 -1.8276267962 -0.7529345683 0 -0.2337495068 -2.6856070825 -1.1931147398 0 -0.8749713164 -1.261347454 -1.2345033741 0 -0.5903166524 2.2212149633 -1.4105619326 0 -0.9564388258 3.061245664 -1.7027464804 0 -1.2325489664 1.5073842102 -1.6055818685 0 1.4558271461 -1.0125995928 -0.5656871279 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.124,-.0506,-1.679;-2.6477,-.2224,-2.4701;-2.7391,-.1211,-.9021;1.5796,.8733,.1494;5.2116,-1.0688,-1.292;-4.1241,.0702,1.0523;-1.1886,-1.5218,1.8479;-.7713,-1.7793,.9972;1.0703,1.733,.4777;.5765,1.5073,1.3314;-1.1887,-2.306,2.4086;.4109,2.0136,-.2365;4.4171,-.6811,-1.6747;4.7058,-.1565,-2.4291;2.1267,-.3857,-.2417;2.9479,-.4729,-.7719;-3.4438,-.4183,.5794;-2.8339,-.8019,1.2349;-.2605,.9915,2.548;-.0118,1.1674,3.461;-.5573,.0614,2.4807;-.2286,-1.8276,-.7529;-.2338,-2.6856,-1.1931;-.875,-1.2613,-1.2345;-.5903,2.2212,-1.4106;-.9564,3.0612,-1.7027;-1.2325,1.5074,-1.6056;1.4558,-1.0126,-.5657; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF77 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 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 594.3719425872 28 28 28 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) -0.0231310881 0.000000 0.964218 0.000000 0.993442 1.573994 0.000000 4.232456 5.092489 4.554754 0.000000 7.416002 7.992090 8.016431 4.363549 0.000000 3.387477 3.830487 2.402992 5.830380 9.692696 0.000000 3.934293 4.739558 3.453779 4.035430 7.143259 3.432929 0.000000 3.461235 4.238808 3.198268 3.644482 6.445204 3.829440 0.981849 0.000000 4.246900 5.131968 4.455646 1.051782 5.303973 5.484305 4.192160 3.999738 0.000000 4.333789 5.276226 4.316545 1.674837 5.916240 4.923324 3.543673 3.567847 1.011719 0.000000 4.761291 5.502021 4.258879 4.782842 7.495848 4.012832 0.964002 1.563156 5.014511 4.337895 0.000000 3.573190 4.398215 3.862955 1.677808 5.801864 5.099489 4.404826 4.160027 1.011697 1.655871 5.311716 0.000000 6.571419 7.124273 7.219538 3.714186 0.963340 8.997446 6.673818 5.938490 4.654259 5.345641 7.123104 5.037817 0.000000 6.871682 7.353967 7.599960 4.181165 1.543099 9.494165 7.409500 6.661258 5.023581 5.827522 7.922633 5.287982 0.963103 0.000000 4.499611 5.271425 4.917521 1.427370 3.329568 6.399648 4.080291 3.446162 2.474356 2.908766 4.658725 2.949657 2.717850 3.389491 0.000000 5.169666 5.853056 5.699355 2.129197 2.397855 7.323694 5.007408 4.320790 3.154865 3.737434 5.530529 3.592482 1.736962 2.436516 0.981343 0.000000 2.641508 3.157840 1.667272 5.204605 8.879198 0.961833 2.812928 3.027942 5.001561 4.520594 3.463305 4.630209 8.181916 8.691102 5.630779 6.533192 0.000000 3.091759 3.754663 2.244756 4.843956 8.437181 1.567950 1.897708 2.294761 4.716140 4.119736 2.519305 4.541014 7.813949 8.407637 5.192442 6.129009 0.973954 0.000000 4.735610 5.688053 4.391346 3.025465 6.995330 4.244229 2.769167 3.216073 2.570458 1.564247 3.428526 3.041202 6.519965 7.124184 3.921532 4.843619 3.999480 3.400412 0.000000 5.689003 6.637647 5.304226 3.685871 7.407763 4.890566 3.349471 3.915371 3.223518 2.235398 3.815450 3.816566 7.029092 7.661682 4.549240 5.419223 4.753598 4.098576 0.962503 0.000000 4.446322 5.381526 4.029422 3.265008 6.984981 3.842236 1.818109 2.373705 3.074940 2.167209 2.451261 3.483006 6.524066 7.200911 3.849055 4.811552 3.489484 2.735006 0.978620 1.575417 0.000000 2.758242 3.373116 3.039255 3.373314 5.519236 4.694204 2.789181 1.833033 3.984963 4.014209 3.338503 3.928220 4.873088 5.472721 2.808588 3.453379 3.754799 3.433823 4.341071 5.174428 3.759339 0.000000 3.279076 3.677736 3.596977 4.213900 5.681151 5.269829 3.393229 2.430659 4.900670 4.960799 3.745390 4.838751 5.087301 5.685372 3.430269 3.898252 4.311212 4.025464 5.245767 6.046159 4.598632 0.964321 0.000000 1.795416 2.397706 2.210347 3.535155 6.089872 4.190381 3.109268 2.293390 3.960059 4.044199 3.802845 3.657189 5.341979 5.813172 3.280642 3.930665 3.255715 3.185327 4.445264 5.356485 3.956391 0.985077 1.562496 0.000000 2.754145 3.365514 3.219000 2.993174 6.670861 4.814606 4.998594 4.672698 2.561542 3.064198 5.953121 1.556948 5.793756 5.894049 3.942619 4.492831 4.366861 4.601192 4.158263 5.017715 4.450546 4.117819 4.924564 3.498609 0.000000 3.323746 3.772450 3.734426 3.827431 7.434421 5.154704 5.802209 5.545693 3.259779 3.737722 6.764940 2.262121 6.548360 6.553048 4.849905 5.347993 4.847953 5.203657 4.778797 5.580628 5.163245 5.033187 5.814492 4.348643 0.961805 0.000000 1.796482 2.396287 2.327310 3.374986 6.947085 4.182228 4.593986 4.217753 3.113536 3.449385 5.536910 2.198131 6.059124 6.221799 4.090037 4.700329 3.656797 3.995634 4.296883 5.222671 4.386810 3.585697 4.330001 2.816281 0.979821 1.581190 0.000000 3.870393 4.592455 4.301761 2.020767 3.825749 5.909833 3.616307 2.826802 2.962392 3.274391 4.184784 3.218412 3.179492 3.842862 0.973709 1.600031 5.066592 4.657058 4.081371 4.808395 3.806093 1.880591 2.459124 2.437583 3.918938 4.869101 3.828716 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5465,-2.1155,-.4325;1.8273,-2.9749,-.7677;2.3551,-1.5396,-.395;-1.4963,.4623,.9854;-5.3837,.4635,-.9965;4.2328,-.114,.0696;1.6413,1.7406,-1.2068;1.0024,1.1008,-1.5896;-.9166,.4729,1.863;-.2026,1.1833,1.7675;1.8001,2.4138,-1.8784;-.4847,-.4346,1.9792;-4.7293,-.1884,-.7231;-5.219,-.9168,-.3266;-2.1292,.4762,-.2939;-3.066,.2191,-.4323;3.4478,-.2821,-.4601;3.0472,.5752,-.6904;.9432,2.1947,1.4341;.9605,3.0922,1.7812;1.2106,2.2204,.4931;-.0098,-.3912,-1.9199;-.1271,-.6499,-2.8415;.4744,-1.1283,-1.4811;.1462,-1.8569,1.925;.4143,-2.3883,2.6806;.709,-2.0869,1.1566;-1.5752,.1007,-1.0011; 0.8450949 0.4468400 0.4368669 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= 522 RedAO= T EigKep= 1.30D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 561 561 561 561 561 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670520713559 -688.688948811772 -0.018428098213 -688.689029297559 -0.000080485787 -688.689068517422 -0.000039219863 -688.689079794405 -0.000011276983 -688.689079889184 -0.000000094778 -688.689079938117 -0.000000048933 -688.689079938759 -0.000000000642 -688.689079938875 -0.000000000117 -688.689079939 9 6.863887836524e+02 -2.804968765375e+03 8.355420902849e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1758.500S Tue Aug 1 13:26:50 2023 -19.29672 -19.27869 -19.27655 -19.27288 -19.26568 -19.26369 -19.26310 -19.25654 -19.25276 -1.20381 -1.17351 -1.16414 -1.15968 -1.15350 -1.15041 -1.14771 -1.13872 -1.13607 -0.70927 -0.70295 -0.69788 -0.68734 -0.68226 -0.68102 -0.67892 -0.67551 -0.67174 -0.66805 -0.58072 -0.57433 -0.55799 -0.54855 -0.54173 -0.52793 -0.51903 -0.51106 -0.50026 -0.48049 -0.47349 -0.46980 -0.46276 -0.46061 -0.45657 -0.45525 -0.45250 -0.13282 -0.09765 -0.09578 -0.08761 -0.07589 -0.06228 -0.05460 -0.03148 -0.01820 -0.01429 -0.00749 -0.00621 0.00620 0.01014 0.01505 0.01946 0.02122 0.02598 0.02722 0.03780 0.05236 0.05255 0.06249 0.06537 0.07952 0.08103 0.08439 0.08837 0.09619 0.10430 0.10823 0.11290 0.11580 0.11846 0.12520 0.13031 0.13885 0.14028 0.14742 0.15453 0.16362 0.17042 0.17868 0.18244 0.18612 0.19718 0.20108 0.20931 0.22098 0.24336 0.25370 0.27053 0.29308 0.30375 0.32172 0.34897 0.35570 0.36028 0.36570 0.37004 0.37471 0.38697 0.38960 0.40389 0.40582 0.41513 0.41973 0.42208 0.43003 0.43899 0.44748 0.45236 0.46320 0.47236 0.48715 0.49129 0.50437 0.51188 0.51943 0.52883 0.53694 0.56238 0.56866 0.57082 0.59360 0.59580 0.60918 0.62666 0.63457 0.64704 0.65515 0.66174 0.68070 0.68384 0.69350 0.70123 0.70801 0.72389 0.73054 0.73468 0.74170 0.74405 0.75321 0.75615 0.77179 0.77603 0.78108 0.78761 0.79702 0.80571 0.80645 0.81195 0.83283 0.84384 0.84648 0.85159 0.85833 0.86691 0.87528 0.88257 0.88609 0.88928 0.90063 0.91336 0.92372 0.92611 0.93822 0.94937 0.95465 0.96170 0.97300 0.97970 0.98112 0.99427 1.00803 1.01274 1.01793 1.02107 1.02481 1.04347 1.04714 1.05112 1.05616 1.06836 1.07293 1.08337 1.08648 1.10287 1.10479 1.11458 1.12185 1.14337 1.14970 1.16069 1.17070 1.17598 1.18506 1.19521 1.20420 1.21801 1.22159 1.23674 1.24088 1.25803 1.28541 1.28960 1.30652 1.32292 1.33612 1.35900 1.36550 1.37505 1.37630 1.39401 1.40529 1.41006 1.41874 1.43349 1.44164 1.45482 1.47720 1.48126 1.49086 1.49976 1.51329 1.53484 1.55061 1.58216 1.58701 1.59908 1.60941 1.61169 1.63704 1.64590 1.67005 1.70979 1.75530 1.78837 1.80278 1.86484 1.89454 1.91068 1.97597 2.00656 2.04233 2.06480 2.07912 2.09885 2.10976 2.11387 2.12321 2.17122 2.56427 2.58702 2.59518 2.59853 2.60365 2.62549 2.62948 2.64962 2.65231 2.68140 2.69077 2.70869 2.74638 2.75851 2.77606 2.81880 2.83944 2.85840 2.88529 2.93184 2.95835 2.98589 3.00151 3.01378 3.03891 3.04607 3.05223 3.07501 3.08365 3.08606 3.10475 3.11370 3.14504 3.15693 3.16734 3.18234 3.18637 3.19858 3.20673 3.20904 3.21396 3.22494 3.23437 3.24850 3.25974 3.26492 3.28232 3.28688 3.29677 3.30251 3.31824 3.32626 3.33080 3.34767 3.35565 3.36710 3.37398 3.39504 3.40452 3.41960 3.42760 3.43053 3.45300 3.47232 3.56080 3.61678 3.64376 3.65846 3.70203 3.71913 3.72359 3.75229 3.78017 3.83745 3.84242 3.86020 3.86552 3.87748 3.88171 3.88927 3.92319 3.94475 3.96201 3.97996 3.99252 4.00136 4.00989 4.01245 4.03985 4.04579 4.08638 4.09905 4.10643 4.18498 4.19636 4.21426 4.23170 4.24347 4.25507 4.26399 4.29166 4.31097 4.44914 4.47902 4.49988 4.50326 4.50854 4.52310 4.52562 4.52975 4.62304 4.65312 4.66912 4.68931 4.69414 4.70844 4.71657 4.73948 4.74703 4.76826 4.79155 4.89418 4.92246 4.94212 4.96200 4.98126 5.00326 5.03645 5.03922 5.04745 5.05515 5.05884 5.06209 5.07142 5.08433 5.09029 5.10417 5.10890 5.11390 5.12604 5.13538 5.14373 5.15044 5.15198 5.15752 5.17215 5.19998 5.20946 5.21464 5.22912 5.24836 5.25957 5.27137 5.28758 5.29655 5.31228 5.31962 5.32408 5.32568 5.33807 5.34113 5.36574 5.38263 5.40002 5.40737 5.42206 5.42862 5.43605 5.43990 5.44649 5.45521 5.46107 5.46462 5.47560 5.49928 5.51918 5.53478 5.55800 5.57728 5.58757 5.60557 5.62114 5.64211 5.65312 5.66665 5.67168 5.68819 5.69778 5.71622 5.73657 5.75621 5.77382 6.57371 6.63297 6.79201 6.80710 6.82684 6.83654 6.85531 6.86115 6.87243 6.87901 6.87991 6.88633 6.88910 6.91072 6.92616 6.93631 6.96733 6.99099 7.02395 14.20906 14.22023 14.22430 14.22667 14.22934 14.23611 14.24035 14.24631 14.24915 14.26218 14.26749 14.27223 14.27616 14.28730 14.28959 14.29828 14.29935 14.31442 14.31989 14.33285 14.33878 14.34475 14.35265 14.35681 14.37344 14.38764 14.41107 14.52726 14.53115 14.53494 14.54343 14.55439 14.56269 14.56609 14.59244 14.71545 14.76441 14.89693 14.90815 14.91390 14.92079 14.92903 14.93689 14.94980 14.96017 49.83253 49.84704 49.86292 49.86785 49.88496 49.88727 49.92287 49.93552 49.94969 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.743989 0.272216 0.483141 0.581490 0.251711 0.253557 -0.656472 0.392624 -0.757090 0.533848 0.276032 0.517728 -0.505168 0.250727 -0.764302 0.464422 -0.599056 0.355927 -0.643092 0.260970 0.388992 -0.662473 0.275380 0.403614 -0.646752 0.257430 0.407281 0.351305 1.00000 -0.3030 -0.4377 -1.6605 1.7438 -6.8596 -29.7665 -39.1010 2.3154 4.1739 -2.3881 18.3827 -4.5241 -13.8586 2.3154 4.1739 -2.3881 -157.9960 6.2578 -13.3065 36.9847 -5.5598 -17.3213 8.6154 -5.9945 9.4301 -1.4846 -303.8600 -432.4192 -499.7529 45.7131 176.2672 1.6589 23.5958 12.0083 -47.6642 -326.7191 -430.4381 -109.2498 -46.5168 -9.9598 4.9570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF77 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6890799 RMSD=5.899e-09 Dipole=0.0340558,-0.6102327,-0.3116411 Quadrupole=11.0458736,-9.4344005,-1.6114731,-3.4063109,-6.7309182,-2.0402153 PG=C01 [X(H19O9)] 0 -2.1239812566 -0.0505971497 -1.6789986648 0 -2.6477353837 -0.2223513268 -2.4701367202 0 -2.7390694758 -0.1210601288 -0.9020629314 0 1.5796454944 0.8733405083 0.149435002 0 5.2115850922 -1.0688095841 -1.291962832 0 -4.1241364905 0.0701610889 1.052263917 0 -1.1885744072 -1.5218194308 1.8479233387 0 -0.7713464931 -1.7792656818 0.9972360994 0 1.0703134019 1.7330364343 0.4776875566 0 0.576500991 1.5072532054 1.3313542631 0 -1.1886646065 -2.3060348723 2.4085528448 0 0.4109390506 2.0136196475 -0.2364756973 0 4.4171196338 -0.6810944751 -1.674749349 0 4.70582142 -0.1564716268 -2.4290636834 0 2.1267266613 -0.385655238 -0.2417376156 0 2.9479230525 -0.4729405972 -0.7718813858 0 -3.4437557155 -0.4183444923 0.5794351777 0 -2.8339065128 -0.801865922 1.2348600385 0 -0.2605489913 0.991531634 2.5480084379 0 -0.0117680905 1.1674212553 3.4610156837 0 -0.5572882952 0.0614211671 2.4806534101 0 -0.2285994483 -1.8276267962 -0.7529345683 0 -0.2337495068 -2.6856070825 -1.1931147398 0 -0.8749713164 -1.261347454 -1.2345033741 0 -0.5903166524 2.2212149633 -1.4105619326 0 -0.9564388258 3.061245664 -1.7027464804 0 -1.2325489664 1.5073842102 -1.6055818685 0 1.4558271461 -1.0125995928 -0.5656871279