Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF4 water 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 scrf=(smd,Solvent=Water) 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:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0998,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.5879,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2644,1.077,1.6014;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4984,-1.9668;3.5495,.9771,.6039; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228834/Gau-26668.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228834/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF4 water 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 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.973 0.9624 1.8713 1.8602 1.9205 1.0347 1.4892 0.9721 0.9871 1.7153 0.9818 0.9628 1.6842 1.7701 1.0186 1.0407 1.5514 1.48 0.9745 1.6954 0.9874 0.9639 1.7082 0.9632 0.9905 0.9633 0.9926 0.9632 1.7828 0.9778 0.9828 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 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 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 105.9356 98.7683 100.0893 126.0486 125.3017 95.3272 159.3907 106.2889 108.2526 117.1905 107.7027 108.1007 105.2642 103.8002 98.0072 99.6863 164.5606 103.2715 108.6108 105.5144 98.739 106.5526 106.1797 107.6841 117.3194 118.0308 93.6327 103.3948 128.2229 108.1848 114.8726 106.781 101.3006 118.382 108.8596 106.2607 99.389 119.1052 100.3169 104.7779 103.5137 159.922 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 9 9 15 7 13 22 9 17 7 9 9 15 7 13 22 4 6 8 10 12 16 20 23 27 4 6 8 10 12 16 20 23 27 15 22 17 19 25 17 19 22 25 15 22 17 19 25 17 19 22 25 5 4 9 6 2 1 4 8 4 5 4 9 6 2 1 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.5639 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 172.5458 171.4306 175.1563 173.7222 169.662 176.3419 172.5597 175.0557 180.8542 190.1806 189.3775 186.9778 180.9733 182.9033 170.7673 186.6879 192.5273 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 5 23 6 6 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 22 22 22 22 22 22 25 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 25 25 25 25 25 25 26 26 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 1 1 12 26 12 26 12 26 1 1 -175.3955 53.0549 -44.0024 -51.3332 -168.4535 49.76 40.9099 158.7946 -58.9999 55.0732 -54.5951 -179.0204 148.4014 -102.6562 36.3168 -82.858 26.0844 165.0574 102.5146 6.3496 -119.6852 -136.0428 127.7922 1.7574 57.7658 169.3342 -54.7906 56.7779 -134.801 -30.5191 90.0849 -21.456 82.8259 -156.57 138.3562 32.1108 24.5319 -81.7135 9.2482 134.3293 -100.7383 114.0192 -120.8996 4.0327 51.9487 -51.4877 172.4723 -60.6342 -164.0705 59.8895 -17.0824 -132.5953 85.2857 -125.9876 118.4994 -23.6196 103.9156 -11.5974 -153.7164 53.7511 -47.0522 -6.8066 -108.7956 96.8747 -5.1143 -149.5059 108.5051 -47.2776 60.8055 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|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 476 321 642.0159229267 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= 1.67D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00162 0.00249 0.00261 0.00401 0.00493 0.00661 0.00707 0.00961 0.01107 0.01240 0.01508 0.01553 0.01769 0.02020 0.02148 0.02375 0.03001 0.03095 0.03354 0.03471 0.03971 0.04134 0.04318 0.04421 0.04722 0.04853 0.05024 0.05309 0.05367 0.05557 0.05795 0.05897 0.05952 0.06046 0.06251 0.06529 0.06653 0.06785 0.06853 0.07236 0.07324 0.07646 0.07890 0.08206 0.08262 0.08319 0.09059 0.09368 0.09620 0.10002 0.10456 0.10766 0.11142 0.11518 0.13202 0.14691 0.15311 0.19795 0.36401 0.38873 0.40761 0.44805 0.46044 0.47226 0.48781 0.49007 0.49364 0.50054 0.51654 0.52463 0.54447 0.54706 0.54794 0.54818 0.54896 0.55861 0.60027 -1.94526506e-07 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 R30 R31 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.84955 1.82360 3.51478 3.45751 3.50904 1.93990 2.89538 1.84742 1.86345 3.32855 1.85861 1.82398 3.27895 3.38742 1.91547 1.95672 3.00403 2.86172 1.84751 3.30519 1.86608 1.82543 3.27546 1.82437 1.86806 1.82478 1.87107 1.82456 3.41262 1.85369 1.85727 1.85800 1.70905 1.77663 2.17672 2.24592 1.60163 2.78478 1.86080 1.95071 2.07598 1.88275 1.89325 1.83832 1.81392 1.71093 1.75679 2.90343 1.81238 1.93489 1.84795 1.74548 1.89053 1.85813 1.82239 2.04621 2.06999 1.62151 1.84695 2.20102 1.86697 2.02948 1.86680 1.75485 2.07815 1.90832 1.85775 1.68968 2.09391 1.73618 1.83969 1.81587 2.82258 3.09460 2.98135 2.99046 3.04857 3.02633 2.96037 3.03932 2.98730 3.04923 3.16747 3.32754 3.33182 3.27515 3.15206 3.20042 2.97101 3.29308 3.35593 3.09628 0.83011 -0.80157 -0.80598 -2.83722 0.97716 0.54688 2.68559 -1.17174 1.02880 -0.86576 -3.05775 2.48272 -1.87197 0.51063 -1.44487 0.48363 2.86623 1.77100 0.10455 -2.10714 -2.30507 2.31166 0.09997 1.07543 3.05278 -0.89358 1.08377 -2.38273 -0.52508 1.58560 -0.39893 1.45872 -2.71379 2.38875 0.52674 0.39484 -1.46716 0.17583 2.37161 -1.73926 2.00659 -2.08081 0.09150 0.87753 -0.94143 3.02613 -1.14197 -2.96092 1.00664 -0.29116 -2.30764 1.44226 -2.13719 2.12952 -0.40377 1.83218 -0.18430 -2.71758 0.79872 -0.96641 -0.10407 -1.87284 1.67778 -0.09100 -2.64648 1.86793 -0.66069 1.23518 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00108 -0.00794 0.00276 -0.00000 -0.00014 -0.00003 0.00016 -0.00219 0.00027 0.00003 -0.00218 -0.00293 -0.00078 0.00103 0.00419 -0.00319 -0.00011 0.00652 0.00009 -0.00001 -0.00080 0.00001 0.00023 -0.00003 -0.00051 0.00002 -0.00139 0.00052 0.00003 0.00031 0.00265 -0.00069 0.00449 -0.00796 0.00279 -0.00422 -0.00034 -0.00598 0.00317 -0.00053 -0.00048 -0.00049 -0.00075 -0.00074 -0.00054 0.00163 0.00106 0.00067 0.00031 -0.00166 -0.00446 -0.00007 0.00900 -0.00532 0.00145 -0.00017 -0.00120 -0.00281 0.00497 0.00035 0.00006 0.00309 -0.00238 0.00143 0.00086 0.00230 -0.00289 -0.00082 -0.00117 -0.00017 0.00421 -0.00029 0.00111 0.00055 -0.00079 -0.00083 -0.00199 0.00053 -0.00463 0.00041 0.00037 0.00000 -0.00221 0.00059 0.00106 0.00173 0.00129 0.00316 -0.00022 0.00414 -0.00240 -0.00575 -0.01465 -0.01957 -0.01476 0.00776 0.00152 0.00449 0.00665 0.00167 0.00533 0.00023 -0.00305 0.00299 -0.00210 -0.00538 0.00066 0.00364 0.00274 -0.00106 -0.00047 -0.00137 -0.00517 -0.00466 -0.00344 -0.00353 -0.00232 -0.00049 -0.00145 0.00294 -0.00178 -0.00274 0.00165 -0.00160 -0.00073 -0.00018 0.00068 -0.00343 -0.00377 -0.00503 -0.00475 -0.00509 -0.00635 0.00475 0.00485 0.00230 0.00355 0.00365 0.00110 -0.00233 -0.00513 0.00148 -0.01098 -0.01378 -0.00717 -0.00933 -0.01213 -0.00552 0.01495 0.01607 0.00482 0.00589 0.00915 0.01022 0.01139 0.01246 -0.00637 -0.00792 0.00003 -0.00001 -0.00119 0.00702 -0.00296 -0.00003 0.00024 0.00008 -0.00019 0.00281 -0.00023 -0.00000 0.00189 0.00267 0.00075 -0.00105 -0.00395 0.00331 0.00014 -0.00583 -0.00008 0.00002 0.00074 -0.00000 -0.00020 0.00003 0.00049 -0.00001 0.00200 -0.00047 -0.00006 -0.00022 -0.00275 0.00083 -0.00481 0.00788 -0.00251 0.00442 0.00041 0.00630 -0.00328 0.00063 0.00053 0.00058 0.00070 0.00056 0.00046 -0.00157 -0.00089 -0.00032 -0.00031 0.00160 0.00442 0.00005 -0.00876 0.00547 -0.00172 -0.00019 0.00125 0.00291 -0.00494 -0.00040 0.00010 -0.00340 0.00262 -0.00137 -0.00089 -0.00263 0.00300 0.00062 0.00122 0.00020 -0.00424 0.00002 -0.00174 -0.00111 0.00007 0.00082 0.00242 0.00015 0.00540 -0.00018 -0.00046 0.00042 0.00126 -0.00081 -0.00096 -0.00134 -0.00152 -0.00320 -0.00020 -0.00401 0.00288 0.00594 0.01443 0.01943 0.01473 -0.00708 -0.00052 -0.00377 -0.00648 -0.00142 -0.00548 -0.00071 0.00256 -0.00376 0.00137 0.00464 -0.00168 -0.00421 -0.00298 0.00051 0.00043 0.00165 0.00514 0.00517 0.00416 0.00395 0.00294 0.00047 0.00138 -0.00293 0.00172 0.00263 -0.00167 0.00163 0.00080 0.00008 -0.00076 0.00341 0.00396 0.00499 0.00469 0.00524 0.00627 -0.00439 -0.00453 -0.00211 -0.00385 -0.00398 -0.00157 0.00284 0.00582 -0.00148 0.01141 0.01438 0.00708 0.00999 0.01296 0.00566 -0.01470 -0.01560 -0.00485 -0.00580 -0.00956 -0.01051 -0.01203 -0.01298 0.00532 0.00687 0.00001 0.00001 -0.00011 -0.00092 -0.00020 -0.00004 0.00009 0.00005 -0.00002 0.00062 0.00004 0.00002 -0.00028 -0.00026 -0.00002 -0.00003 0.00025 0.00012 0.00003 0.00069 0.00001 0.00001 -0.00006 0.00001 0.00003 -0.00000 -0.00003 0.00001 0.00061 0.00005 -0.00003 0.00012 -0.00011 0.00015 -0.00033 -0.00009 0.00030 0.00020 0.00006 0.00033 -0.00009 0.00010 0.00005 0.00009 -0.00004 -0.00017 -0.00006 0.00008 0.00017 0.00035 0.00000 -0.00007 -0.00003 -0.00001 0.00023 0.00017 -0.00028 -0.00034 0.00005 0.00010 0.00003 -0.00004 0.00017 -0.00031 0.00025 0.00006 -0.00004 -0.00033 0.00011 -0.00021 0.00005 0.00005 -0.00003 -0.00027 -0.00063 -0.00056 -0.00072 -0.00002 0.00043 0.00068 0.00077 0.00023 -0.00009 0.00043 -0.00096 -0.00023 0.00010 0.00039 -0.00023 -0.00005 -0.00043 0.00012 0.00049 0.00018 -0.00022 -0.00013 -0.00003 0.00069 0.00097 0.00073 0.00017 0.00024 -0.00015 -0.00048 -0.00048 -0.00075 -0.00074 -0.00074 -0.00102 -0.00056 -0.00024 -0.00055 -0.00003 0.00029 -0.00002 0.00052 0.00072 0.00043 0.00063 -0.00002 -0.00007 0.00001 -0.00005 -0.00010 -0.00003 0.00005 0.00006 -0.00010 -0.00008 -0.00001 0.00019 -0.00004 -0.00005 0.00015 -0.00008 0.00036 0.00031 0.00021 -0.00030 -0.00035 -0.00045 0.00051 0.00069 -0.00000 0.00042 0.00060 -0.00009 0.00066 0.00083 0.00015 0.00025 0.00047 -0.00003 0.00010 -0.00041 -0.00029 -0.00064 -0.00051 -0.00105 -0.00105 1.84956 1.82360 3.51467 3.45659 3.50884 1.93986 2.89547 1.84747 1.86343 3.32917 1.85866 1.82400 3.27866 3.38715 1.91544 1.95669 3.00428 2.86184 1.84753 3.30588 1.86609 1.82543 3.27541 1.82438 1.86809 1.82478 1.87104 1.82457 3.41323 1.85374 1.85723 1.85813 1.70894 1.77678 2.17639 2.24583 1.60193 2.78498 1.86086 1.95103 2.07589 1.88284 1.89330 1.83841 1.81387 1.71076 1.75672 2.90351 1.81255 1.93524 1.84795 1.74542 1.89050 1.85811 1.82262 2.04638 2.06972 1.62116 1.84700 2.20112 1.86700 2.02943 1.86697 1.75454 2.07840 1.90838 1.85771 1.68935 2.09403 1.73596 1.83975 1.81592 2.82255 3.09433 2.98072 2.98990 3.04785 3.02632 2.96080 3.04000 2.98807 3.04946 3.16737 3.32797 3.33085 3.27493 3.15217 3.20081 2.97078 3.29303 3.35550 3.09639 0.83060 -0.80139 -0.80620 -2.83736 0.97712 0.54757 2.68655 -1.17102 1.02897 -0.86551 -3.05791 2.48224 -1.87244 0.50989 -1.44561 0.48289 2.86522 1.77044 0.10431 -2.10770 -2.30510 2.31195 0.09995 1.07595 3.05350 -0.89315 1.08440 -2.38274 -0.52514 1.58561 -0.39898 1.45862 -2.71382 2.38879 0.52681 0.39474 -1.46724 0.17582 2.37180 -1.73930 2.00654 -2.08066 0.09142 0.87789 -0.94113 3.02634 -1.14226 -2.96128 1.00619 -0.29066 -2.30695 1.44226 -2.13677 2.13012 -0.40386 1.83284 -0.18346 -2.71744 0.79897 -0.96594 -0.10410 -1.87275 1.67737 -0.09128 -2.64712 1.86741 -0.66174 1.23413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001319 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.674871e-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 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9787 0.965 1.8599 1.8296 1.8569 1.0265 1.5322 0.9776 0.9861 1.7614 0.9835 0.9652 1.7351 1.7925 1.0136 1.0355 1.5897 1.5144 0.9777 1.749 0.9875 0.966 1.7333 0.9654 0.9885 0.9656 0.9901 0.9655 1.8059 0.9809 0.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.4556 97.9214 101.7935 124.7169 128.6817 91.7666 159.5563 106.6158 111.7672 118.9447 107.8734 108.4752 105.3279 103.9298 98.0292 100.6565 166.3544 103.8416 110.8613 105.8796 100.0087 108.3196 106.4627 104.4153 117.2391 118.6018 92.9055 105.8225 126.1093 106.9695 116.2805 106.9599 100.5456 119.0692 109.3387 106.4412 96.8113 119.9723 99.4756 105.4066 104.0417 161.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 17 7 9 9 15 7 13 22 9 17 7 9 9 15 7 13 4 6 8 10 12 16 20 23 27 4 6 8 10 12 16 20 23 15 22 17 19 25 17 19 22 25 15 22 17 19 25 17 19 22 5 4 9 6 2 1 4 8 4 5 4 9 6 2 1 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8189 171.3407 174.6702 173.3961 169.6168 174.1402 171.1594 174.708 181.4825 190.6543 190.8991 187.6525 180.6 183.3704 170.2263 188.6795 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 5 23 6 6 23 23 24 24 12 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 22 22 22 22 22 22 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 25 25 25 25 25 25 26 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 1 1 12 26 12 26 12 26 1 177.4035 47.562 -45.9266 -46.1791 -162.561 55.9869 31.3341 153.8727 -67.136 58.9457 -49.6042 -175.1963 142.2494 -107.2558 29.2572 -82.7847 27.7101 164.2231 101.4709 5.9903 -120.7305 -132.0708 132.4485 5.7277 61.6178 174.9114 -51.1981 62.0955 -136.5201 -30.0847 90.8484 -22.857 83.5784 -155.4885 136.8652 30.1803 22.6226 -84.0623 10.0744 135.8833 -99.6523 114.9693 -119.2217 5.2426 50.2787 -53.94 173.3845 -65.4298 -169.6485 57.676 -16.6825 -132.218 82.6354 -122.4522 122.0122 -23.1344 104.9761 -10.5594 -155.706 45.7631 -55.371 -5.9627 -107.3061 96.1298 -5.2137 -151.6322 107.0244 -37.8548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0284806808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-2.4442,.9539,-.9921;-2.2374,1.1091,-.0541;-3.2745,1.4112,-1.1588;1.6329,1.5833,.7515;-1.5778,-1.8632,-.0135;1.4858,-1.5654,-.3124;-.7281,-1.533,1.6914;.2093,-1.642,1.4206;.7871,2.0999,.4541;-.0015,1.7352,.9858;-.8319,-2.0279,2.5107;.588,1.8511,-.5366;-1.8111,-1.7965,-.9549;-2.1779,-.8977,-1.0404;2.8112,.7874,1.1938;2.5451,-.142,.9934;1.7902,-1.6293,.6244;2.3199,-2.4319,.6804;-1.2643,1.077,1.6013;-1.0757,.1142,1.738;-1.5306,1.4323,2.4562;.6758,-1.2597,-1.7931;-.2526,-1.5279,-1.5659;.9245,-1.7773,-2.5664;.161,1.4388,-1.8924;-.8065,1.3841,-1.7623;.4364,.4983,-1.9668;3.5495,.9771,.6039; 0.000000 0.972954 0.000000 0.962449 1.545040 0.000000 4.478672 3.981578 5.268845 0.000000 3.105475 3.044815 3.861582 4.772009 0.000000 4.717386 4.591508 5.677759 3.326818 3.092569 0.000000 4.041075 3.507859 4.824480 4.021107 1.933288 2.986260 0.000000 4.427281 3.966055 5.302099 3.588419 2.302103 2.153769 0.981843 0.000000 3.720975 3.222962 4.424003 1.034694 4.638634 3.809142 4.126067 3.907585 0.000000 3.238736 2.544193 3.926434 1.658051 4.053646 3.845976 3.421574 3.411591 1.018613 0.000000 4.874380 4.288808 5.590926 4.712804 2.637244 3.681752 0.962758 1.556016 4.887607 4.144345 0.000000 3.194719 2.960761 3.936866 1.680085 4.331246 3.539558 4.260034 4.021868 1.040677 1.636685 5.133024 0.000000 2.822530 3.071694 3.531607 5.118155 0.972114 3.366888 2.871371 3.122351 4.890496 4.417462 3.608646 4.385754 0.000000 1.871252 2.236806 2.558817 4.887505 1.531859 3.794526 3.157151 3.508441 4.473187 3.971689 3.962157 3.931803 0.974497 0.000000 5.694306 5.210519 6.554355 1.489186 5.267534 3.092058 4.261341 3.566955 2.523264 2.975400 4.788756 3.011416 5.714810 5.720312 0.000000 5.480530 5.053227 6.396252 1.966629 4.579816 2.202936 3.624389 2.808597 2.899590 3.163772 4.154835 3.184934 5.050677 5.197456 0.987355 0.000000 5.216918 4.917415 6.170558 3.218967 3.435918 0.987102 2.736764 1.770141 3.865456 3.828952 3.254578 3.860865 3.935959 4.364928 2.684579 1.708161 0.000000 6.079215 5.817790 7.031972 4.074190 3.999612 1.559513 3.334723 2.371982 4.789294 4.779846 3.666958 4.777480 4.488059 5.054139 3.296805 2.322089 0.963235 0.000000 2.851845 1.920519 3.430855 3.061457 3.369051 4.267063 2.666005 3.097896 2.563372 1.551437 3.264034 2.932765 3.884569 3.422334 4.106119 4.045693 4.196265 5.099686 0.000000 3.167185 2.356028 3.861113 3.235378 2.688888 3.685990 1.684158 2.199143 3.010144 2.084999 2.290224 3.310294 3.382778 3.155630 3.982130 3.705447 3.534602 4.373905 0.990507 0.000000 3.599163 2.627841 4.013680 3.596752 4.118441 5.074432 3.165709 3.681119 3.134641 2.142895 3.530396 3.690625 4.705180 4.251279 4.567406 4.607602 4.874067 5.736844 0.963274 1.568420 0.000000 3.908421 4.137864 4.810452 3.933683 2.934238 1.715297 3.766601 3.269860 4.043378 4.141376 4.624459 3.356097 2.678658 2.973361 4.203880 3.536695 2.687606 3.193026 4.554833 4.174214 5.492861 0.000000 3.360315 3.630266 4.235078 4.313355 2.068493 2.143573 3.291842 3.024248 4.280408 4.150019 4.147801 3.630888 1.695433 2.092872 4.729029 4.037050 2.996855 3.532808 4.223828 3.780224 5.154947 0.992649 0.000000 4.613652 4.963910 5.457016 4.775375 3.575738 2.332531 4.573767 4.052936 4.916777 5.080743 5.378109 4.171151 3.174991 3.567483 4.927166 4.239426 3.309526 3.594076 5.505272 5.109443 6.446345 0.963196 1.564781 0.000000 2.798750 3.039868 3.513075 3.029408 4.178171 3.643742 4.739830 4.524384 2.516922 2.898046 5.691316 1.479998 3.903267 3.414059 4.119781 4.063347 4.289774 5.124691 3.790659 4.057575 4.666075 2.748986 3.013164 3.373540 0.000000 1.860160 2.245204 2.540802 3.508445 3.767964 4.007027 4.521396 4.507743 2.822067 2.885045 5.468079 1.914382 3.431745 2.758283 4.709822 4.599569 4.638941 5.504767 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5.302695 5.017288 6.257272 3.278589 3.422372 0.986096 2.757644 1.792544 3.927891 3.922502 3.288608 3.905334 3.943529 4.387759 2.709419 1.733299 0.000000 6.178574 5.925248 7.128680 4.141264 4.019997 1.563325 3.357588 2.393617 4.856204 4.872644 3.692332 4.832295 4.528708 5.104212 3.328581 2.353398 0.965415 0.000000 2.794985 1.856904 3.380654 3.091710 3.266864 4.408623 2.711849 3.181244 2.595217 1.589665 3.336717 2.952450 3.793692 3.324538 4.158900 4.132965 4.328888 5.227895 0.000000 3.140555 2.329438 3.831655 3.247851 2.591803 3.824962 1.735143 2.289932 3.021689 2.102742 2.358689 3.315316 3.303940 3.079502 4.011062 3.776622 3.665853 4.500864 0.988534 0.000000 3.526065 2.548328 3.937658 3.650935 4.020098 5.229089 3.228041 3.779140 3.186688 2.195178 3.632033 3.723118 4.611018 4.150362 4.642362 4.717863 5.027809 5.885504 0.965634 1.570524 0.000000 4.014825 4.261317 4.908255 3.999162 2.973060 1.761393 3.812166 3.332344 4.106692 4.229458 4.653516 3.408453 2.724674 3.026265 4.283421 3.608366 2.728890 3.251810 4.666855 4.289140 5.611561 0.000000 3.457285 3.739471 4.317241 4.331202 2.119551 2.172838 3.323809 3.071152 4.300193 4.196945 4.152349 3.639291 1.749032 2.155768 4.762282 4.071036 3.020287 3.577342 4.295238 3.859187 5.229958 0.990128 0.000000 4.717274 5.083097 5.548329 4.861368 3.637662 2.384808 4.622350 4.122222 4.991845 5.173070 5.403656 4.236661 3.243390 3.632984 5.037650 4.337825 3.364369 3.673844 5.612765 5.221991 6.560557 0.965518 1.566438 0.000000 2.778162 3.045858 3.520809 3.061804 4.091915 3.704729 4.727113 4.541550 2.545692 2.920719 5.690034 1.514358 3.827918 3.324119 4.196445 4.125643 4.334730 5.185632 3.816236 4.076184 4.698531 2.772360 2.994530 3.406613 0.000000 1.829637 2.244439 2.546723 3.519205 3.669779 4.066721 4.497367 4.515502 2.835526 2.889833 5.446465 1.935098 3.337963 2.648920 4.761629 4.645190 4.677545 5.556659 3.402471 3.721066 4.276412 3.063785 2.961217 3.728982 0.980930 0.000000 3.101636 3.393677 3.943879 3.208902 3.616806 2.910398 4.350269 4.047767 2.964090 3.278247 5.306062 2.012470 3.326397 3.056684 4.049023 3.763451 3.666289 4.443847 4.052311 4.073837 4.993546 1.805882 2.160021 2.436306 0.982824 1.547900 0.000000 6.282909 5.890770 7.162397 2.082004 5.862572 3.489622 5.056634 4.312226 3.053708 3.706192 5.654621 3.391520 6.261629 6.271799 0.965974 1.558919 3.185260 3.668267 4.999997 4.901377 5.517960 4.505344 5.143575 5.137914 4.391268 5.105394 4.231155 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:2.6996,-.8231,-.1414;2.1774,-1.1246,.6295;3.5811,-1.2024,-.0396;-1.6536,-1.7168,-.1188;1.2877,1.763,.8351;-1.4287,1.6328,-.6664;-.0733,1.2652,2.0047;-.8647,1.4102,1.4389;-.729,-2.1598,-.1698;-.208,-1.8886,.6563;-.2581,1.6896,2.8517;-.2116,-1.7487,-.9669;1.8832,1.8675,.0669;2.3069,.991,-.0234;-3.0027,-1.0022,.0111;-2.7637,-.0441,.0095;-2.0458,1.5312,.096;-2.6244,2.3039,.0846;.7424,-1.3124,1.7929;.433,-.3943,1.9897;.7477,-1.7933,2.6302;-.0799,1.5546,-1.7965;.6745,1.7738,-1.1937;-.0406,2.1875,-2.5246;.6697,-1.1053,-2.017;1.5086,-1.0496,-1.5117;.3654,-.1728,-2.0775;-3.5429,-1.1412,-.7776; 0.8128758 0.6797820 0.6162493 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= 321 321 321 321 321 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= 1.84D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -9.22306863e-01 8.80493879e-01 1.22264714e+00 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 0.001766559 -0.001445872 -0.002232633 0.001319266 0.000678788 0.003892115 -0.002663083 0.001143779 -0.000926381 -0.002001582 0.001591963 -0.000484465 0.000826315 0.000073286 0.003905100 -0.000242819 -0.000120617 -0.001341799 -0.001749719 -0.000274671 -0.001962042 0.002149300 -0.000319447 -0.000526216 0.000245244 0.000718343 0.000478263 0.001075247 0.000367908 -0.000796970 -0.000637756 -0.001342778 0.002186446 0.000563104 0.000548649 0.001769070 -0.000946272 -0.002185177 -0.001692485 -0.001184692 0.003009763 -0.000312227 0.001042948 -0.000004681 0.001843110 -0.000544987 -0.001661473 0.000090913 -0.000266767 0.000932819 0.001086322 0.001324330 -0.001933859 0.000619309 -0.001419058 0.000387870 -0.002019447 -0.000349210 -0.000853768 0.000277972 -0.000902036 0.001191722 0.001865307 0.000322639 0.001207073 0.000121810 0.000040570 -0.000416529 -0.000481779 0.001144621 -0.001096321 -0.001912627 0.000572475 0.000753962 -0.002484465 -0.002367526 -0.000356706 0.000260721 0.000484345 -0.001280230 -0.000218544 0.002398542 0.000686202 -0.001004378 0.003905100 0.001399618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775645782958 -688.775688859593 -0.000043076634 -688.775688807510 0.000000052082 -688.775689380197 -0.000000572687 -688.775689392109 -0.000000011912 -688.775689392824 -0.000000000715 -688.775689392979 -0.000000000155 -688.775689393 7 6.863620121759e+02 -2.890552990172e+03 8.767612100549e+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) PT24910.900S Tue Aug 1 12:55:26 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 -0.718641 0.364521 0.364857 0.528675 0.350141 0.391496 -0.752670 0.394372 -0.685285 0.476232 0.361235 0.469163 -0.684515 0.365805 -0.742296 0.427209 -0.704151 0.351558 -0.761885 0.439015 0.370200 -0.754803 0.404727 0.352904 -0.688963 0.362403 0.385308 0.333389 1.00000 -19.17585 -19.14339 -19.13828 -19.13782 -19.13657 -19.13596 -19.13469 -19.13036 -19.11909 -1.08102 -1.03759 -1.03384 -1.02980 -1.02316 -1.01784 -1.01450 -1.01280 -0.99994 -0.57822 -0.56954 -0.55762 -0.55449 -0.54691 -0.54530 -0.54270 -0.53652 -0.53251 -0.52593 -0.45113 -0.43875 -0.42805 -0.41684 -0.41478 -0.40233 -0.40080 -0.39682 -0.37842 -0.34635 -0.34014 -0.33735 -0.33504 -0.33437 -0.33180 -0.32934 -0.32169 0.00046 0.03532 0.04395 0.04817 0.06946 0.07817 0.08655 0.10080 0.10299 0.10911 0.12535 0.12985 0.13781 0.14003 0.14319 0.14863 0.15227 0.16329 0.17344 0.17541 0.18208 0.19308 0.19956 0.20525 0.21265 0.21624 0.22575 0.23421 0.23551 0.24301 0.24720 0.25261 0.25551 0.25931 0.26209 0.26689 0.27439 0.27660 0.27956 0.28063 0.28898 0.29581 0.30133 0.30523 0.31615 0.34157 0.35664 0.36948 0.42008 0.43928 0.44387 0.46210 0.46554 0.47979 0.48876 0.50240 0.51861 0.52742 0.53454 0.54518 0.55148 0.55589 0.56682 0.57554 0.59054 0.59791 0.60204 0.60611 0.62106 0.64184 0.65482 0.66866 0.67687 0.68666 0.90868 0.93322 0.94056 0.94904 0.95838 0.96992 0.98530 0.99830 1.00322 1.01246 1.01698 1.02736 1.03929 1.04766 1.04990 1.05305 1.06258 1.06694 1.07538 1.08252 1.09970 1.10354 1.11292 1.12168 1.12979 1.15324 1.17710 1.19209 1.19924 1.24039 1.27467 1.27680 1.28704 1.29369 1.29489 1.31313 1.32486 1.33651 1.34272 1.35931 1.38021 1.38556 1.40452 1.41230 1.42455 1.44258 1.45849 1.47620 1.49964 1.52511 1.54149 1.55102 1.55803 1.57739 1.58208 1.59362 1.60708 1.60849 1.62546 1.64960 1.66295 1.67407 1.69083 1.69199 1.73470 1.74751 1.75548 1.76146 1.81735 1.82398 1.83313 1.86140 1.88386 2.00682 2.02982 2.03264 2.04456 2.04915 2.05295 2.18033 2.19636 2.23379 2.25358 2.27867 2.31096 2.32537 2.32926 2.34517 2.35196 2.39061 2.40015 2.44249 2.47863 2.54065 2.55395 2.57680 2.59191 2.59619 2.62397 2.67148 2.68595 2.69942 2.70286 2.72070 2.73843 2.77768 2.80332 2.80540 2.82605 2.85854 2.87757 2.90423 3.06842 3.08270 3.09491 3.09578 3.10031 3.10902 3.12409 3.13530 3.14140 3.14518 3.15381 3.16414 3.17727 3.18222 3.19175 3.20184 3.26802 3.28366 3.28899 3.30502 3.31072 3.31607 3.33132 3.33987 3.35502 3.38718 3.51394 3.65306 3.68466 3.70314 3.71056 3.71567 3.71875 3.73467 3.75015 3.85326 3.89269 3.90327 3.91113 3.91397 3.91766 3.92495 3.92956 3.95403 3.96612 4.95685 4.98993 5.00736 5.01665 5.02015 5.03385 5.05585 5.06860 5.16468 5.36743 5.39178 5.41037 5.42307 5.46073 5.46801 5.49397 5.50715 5.63922 5.64119 5.65239 5.65871 5.66075 5.68166 5.68429 5.71729 5.73734 5.75352 49.85822 49.90217 49.91627 49.91848 49.92254 49.92654 49.93133 49.93838 49.97192 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 -0.733316 0.372950 0.371776 0.526606 0.365985 0.382366 -0.747332 0.388540 -0.662298 0.474067 0.362042 0.473039 -0.715703 0.370449 -0.744967 0.421006 -0.694634 0.352726 -0.747276 0.422337 0.373125 -0.748975 0.398053 0.355016 -0.703956 0.369494 0.383682 0.335196 1.00000 -1.09840974e+00 5.45994567e-01 1.38365957e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7919 1.3878 3.5169 4.6999 -38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068 3.6161 -5.9328 2.3168 -18.1713 8.9422 -8.4068 -4.2846 22.6838 55.4688 -27.5000 -19.6672 -20.5481 -5.6718 26.4708 10.1732 -19.0299 -774.5627 -799.6375 -476.4925 -159.4513 94.5912 -122.6086 -57.7145 29.1643 -75.4934 -270.7311 -278.4684 -148.4745 21.8201 16.6141 -10.1704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7756894 4.552E-9 1.903E-5 6.6295724,-4.2324347,-2.3971377,-14.1602585,-6.7644658,0.7300035 C01 [X(H19O9)] 0.5113631 -0.8025259 1.5854299 0.000021576 0.000039728 0.000000373 0.000021514 -0.000020778 -0.000003710 -0.000014383 -0.000004231 -0.000005018 0.000005608 -0.000000479 0.000008904 -0.000005003 -0.000001626 0.000039124 0.000005891 0.000001996 -0.000017660 -0.000007235 0.000038047 0.000006093 0.000034653 -0.000016253 -0.000025470 -0.000017205 -0.000012960 0.000016701 0.000023289 0.000036299 -0.000017773 -0.000011112 -0.000014591 0.000012590 -0.000003793 0.000008243 0.000004346 -0.000030383 -0.000024510 -0.000053111 -0.000007969 0.000012989 0.000014338 -0.000004893 0.000009089 -0.000000683 0.000002374 -0.000027683 -0.000014931 -0.000033148 -0.000007393 0.000027783 0.000016583 -0.000003393 -0.000007929 -0.000022707 -0.000019729 0.000047841 0.000002444 -0.000032902 -0.000011467 0.000006992 0.000012564 0.000002334 0.000023383 -0.000008143 -0.000008793 -0.000012362 0.000022185 -0.000004445 -0.000003596 -0.000003403 -0.000018481 0.000013210 -0.000011389 -0.000026952 -0.000006751 0.000028503 0.000031516 -0.000012770 0.000009810 0.000004818 0.000015794 -0.000009990 -0.000000336 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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF4 water 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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; Optimization basicity/ CONF4 water 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/water/CONF4/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 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9787 0.965 1.8599 1.8296 1.8569 1.0265 1.5322 0.9776 0.9861 1.7614 0.9835 0.9652 1.7351 1.7925 1.0136 1.0355 1.5897 1.5144 0.9777 1.749 0.9875 0.966 1.7333 0.9654 0.9885 0.9656 0.9901 0.9655 1.8059 0.9809 0.9828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.4556 97.9214 101.7935 124.7169 128.6817 91.7666 159.5563 106.6158 111.7672 118.9447 107.8734 108.4752 105.3279 103.9298 98.0292 100.6565 166.3544 103.8416 110.8613 105.8796 100.0087 108.3196 106.4627 104.4153 117.2391 118.6018 92.9055 105.8225 126.1093 106.9695 116.2805 106.9599 100.5456 119.0692 109.3387 106.4412 96.8113 119.9723 99.4756 105.4066 104.0417 161.7221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 17 7 9 9 15 7 13 22 9 17 7 9 9 15 7 13 22 4 6 8 10 12 16 20 23 27 4 6 8 10 12 16 20 23 27 15 22 17 19 25 17 19 22 25 15 22 17 19 25 17 19 22 25 5 4 9 6 2 1 4 8 4 5 4 9 6 2 1 4 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8189 171.3407 174.6702 173.3961 169.6168 174.1402 171.1594 174.708 181.4825 190.6543 190.8991 187.6525 180.6 183.3704 170.2263 188.6795 192.2807 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 5 23 6 6 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 22 22 22 22 22 22 25 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 25 25 25 25 25 25 26 26 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 1 1 12 26 12 26 12 26 1 1 177.4035 47.562 -45.9266 -46.1791 -162.561 55.9869 31.3341 153.8727 -67.136 58.9457 -49.6042 -175.1963 142.2494 -107.2558 29.2572 -82.7847 27.7101 164.2231 101.4709 5.9903 -120.7305 -132.0708 132.4485 5.7277 61.6178 174.9114 -51.1981 62.0955 -136.5201 -30.0847 90.8484 -22.857 83.5784 -155.4885 136.8652 30.1803 22.6226 -84.0623 10.0744 135.8833 -99.6523 114.9693 -119.2217 5.2426 50.2787 -53.94 173.3845 -65.4298 -169.6485 57.676 -16.6825 -132.218 82.6354 -122.4522 122.0122 -23.1344 104.9761 -10.5594 -155.706 45.7631 -55.371 -5.9627 -107.3061 96.1298 -5.2137 -151.6322 107.0244 -37.8548 70.7708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00041 0.00046 0.00079 0.00100 0.00130 0.00159 0.00175 0.00229 0.00248 0.00270 0.00369 0.00400 0.00496 0.00548 0.00578 0.00629 0.00642 0.00707 0.00730 0.00803 0.00844 0.00899 0.00932 0.01011 0.01040 0.01152 0.01173 0.01201 0.01278 0.01333 0.01402 0.01459 0.01509 0.01636 0.01664 0.01749 0.01823 0.01855 0.01988 0.02039 0.02208 0.02271 0.02597 0.02825 0.03135 0.03392 0.03677 0.04310 0.04452 0.04749 0.05032 0.05471 0.05722 0.05930 0.05972 0.06528 0.06647 0.11000 0.29003 0.32364 0.33610 0.38940 0.41101 0.42115 0.43859 0.44308 0.44499 0.44785 0.45677 0.46701 0.47641 0.52422 0.52553 0.52654 0.52658 0.52762 0.52775 Angle between quadratic step and forces= 71.22 degrees. 1 2 3 0.00097316 0.00000177 0.00000000 0.00000306 0.00000109 0.00000109 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 R30 R31 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.84955 1.82360 3.51478 3.45751 3.50904 1.93990 2.89538 1.84742 1.86345 3.32855 1.85861 1.82398 3.27895 3.38742 1.91547 1.95672 3.00403 2.86172 1.84751 3.30519 1.86608 1.82543 3.27546 1.82437 1.86806 1.82478 1.87107 1.82456 3.41262 1.85369 1.85727 1.85800 1.70905 1.77663 2.17672 2.24592 1.60163 2.78478 1.86080 1.95071 2.07598 1.88275 1.89325 1.83832 1.81392 1.71093 1.75679 2.90343 1.81238 1.93489 1.84795 1.74548 1.89053 1.85813 1.82239 2.04621 2.06999 1.62151 1.84695 2.20102 1.86697 2.02948 1.86680 1.75485 2.07815 1.90832 1.85775 1.68968 2.09391 1.73618 1.83969 1.81587 2.82258 3.09460 2.98135 2.99046 3.04857 3.02633 2.96037 3.03932 2.98730 3.04923 3.16747 3.32754 3.33182 3.27515 3.15206 3.20042 2.97101 3.29308 3.35593 3.09628 0.83011 -0.80157 -0.80598 -2.83722 0.97716 0.54688 2.68559 -1.17174 1.02880 -0.86576 -3.05775 2.48272 -1.87197 0.51063 -1.44487 0.48363 2.86623 1.77100 0.10455 -2.10714 -2.30507 2.31166 0.09997 1.07543 3.05278 -0.89358 1.08377 -2.38273 -0.52508 1.58560 -0.39893 1.45872 -2.71379 2.38875 0.52674 0.39484 -1.46716 0.17583 2.37161 -1.73926 2.00659 -2.08081 0.09150 0.87753 -0.94143 3.02613 -1.14197 -2.96092 1.00664 -0.29116 -2.30764 1.44226 -2.13719 2.12952 -0.40377 1.83218 -0.18430 -2.71758 0.79872 -0.96641 -0.10407 -1.87284 1.67778 -0.09100 -2.64648 1.86793 -0.66069 1.23518 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00010 -0.00112 -0.00044 0.00016 -0.00054 0.00005 -0.00001 0.00082 0.00008 0.00004 -0.00091 -0.00095 -0.00026 -0.00006 0.00159 0.00042 0.00007 0.00149 0.00010 0.00002 -0.00028 0.00003 0.00008 -0.00002 -0.00006 0.00003 0.00114 0.00002 -0.00005 0.00013 -0.00146 0.00076 -0.00399 0.00249 0.00173 0.00116 0.00010 0.00122 -0.00030 -0.00012 -0.00028 0.00026 -0.00016 0.00003 -0.00127 0.00075 0.00057 0.00077 0.00005 0.00099 -0.00080 0.00006 -0.00018 0.00274 -0.00246 -0.00150 -0.00004 0.00096 0.00033 -0.00016 0.00025 -0.00024 0.00054 0.00024 -0.00016 -0.00032 -0.00032 -0.00111 0.00019 -0.00001 -0.00062 -0.00032 -0.00048 -0.00120 -0.00070 0.00019 0.00080 0.00040 0.00042 0.00004 -0.00026 0.00080 -0.00052 -0.00087 0.00018 0.00040 0.00016 -0.00078 -0.00095 -0.00237 0.00280 0.00122 -0.00300 0.00006 -0.00206 0.00389 0.00680 0.00497 -0.00142 -0.00128 -0.00247 -0.00005 -0.00070 -0.00202 0.00033 -0.00033 -0.00164 -0.00171 -0.00024 -0.00048 -0.00053 0.00094 0.00071 -0.00008 0.00054 -0.00009 0.00052 0.00068 0.00029 0.00047 0.00033 -0.00006 0.00011 0.00057 0.00091 0.00073 0.00106 -0.00006 0.00021 -0.00031 -0.00032 -0.00006 -0.00057 0.00071 -0.00018 -0.00177 -0.00072 -0.00162 -0.00320 0.00065 0.00091 0.00016 0.00082 0.00107 0.00033 0.00431 0.00457 0.00382 0.00226 0.00263 -0.00090 0.00010 -0.00113 -0.00012 -0.00155 -0.00054 -0.00498 -0.00513 0.00002 0.00002 0.00010 -0.00112 -0.00044 0.00016 -0.00054 0.00005 -0.00001 0.00082 0.00008 0.00004 -0.00091 -0.00095 -0.00026 -0.00006 0.00159 0.00042 0.00007 0.00149 0.00010 0.00002 -0.00028 0.00003 0.00008 -0.00002 -0.00006 0.00003 0.00114 0.00002 -0.00005 0.00012 -0.00146 0.00076 -0.00400 0.00250 0.00173 0.00116 0.00010 0.00122 -0.00030 -0.00012 -0.00028 0.00026 -0.00016 0.00003 -0.00127 0.00075 0.00057 0.00077 0.00005 0.00099 -0.00080 0.00006 -0.00018 0.00274 -0.00246 -0.00150 -0.00004 0.00096 0.00033 -0.00016 0.00025 -0.00024 0.00054 0.00024 -0.00016 -0.00032 -0.00032 -0.00111 0.00019 -0.00001 -0.00062 -0.00032 -0.00048 -0.00120 -0.00070 0.00019 0.00080 0.00040 0.00043 0.00004 -0.00026 0.00080 -0.00052 -0.00087 0.00018 0.00040 0.00016 -0.00078 -0.00095 -0.00237 0.00280 0.00122 -0.00299 0.00005 -0.00206 0.00389 0.00680 0.00497 -0.00142 -0.00128 -0.00247 -0.00004 -0.00070 -0.00202 0.00033 -0.00033 -0.00164 -0.00171 -0.00024 -0.00048 -0.00053 0.00094 0.00071 -0.00008 0.00054 -0.00009 0.00052 0.00068 0.00029 0.00047 0.00033 -0.00006 0.00011 0.00057 0.00091 0.00073 0.00106 -0.00006 0.00021 -0.00031 -0.00032 -0.00006 -0.00057 0.00071 -0.00018 -0.00177 -0.00072 -0.00162 -0.00320 0.00065 0.00091 0.00016 0.00082 0.00107 0.00033 0.00431 0.00457 0.00382 0.00226 0.00263 -0.00090 0.00010 -0.00113 -0.00012 -0.00155 -0.00054 -0.00498 -0.00513 1.84957 1.82362 3.51488 3.45639 3.50860 1.94006 2.89484 1.84747 1.86344 3.32937 1.85870 1.82401 3.27803 3.38646 1.91521 1.95665 3.00562 2.86214 1.84758 3.30668 1.86617 1.82544 3.27518 1.82439 1.86813 1.82477 1.87101 1.82459 3.41376 1.85371 1.85722 1.85812 1.70759 1.77739 2.17273 2.24842 1.60336 2.78595 1.86090 1.95193 2.07568 1.88263 1.89297 1.83858 1.81376 1.71097 1.75551 2.90418 1.81294 1.93567 1.84800 1.74647 1.88973 1.85818 1.82221 2.04894 2.06753 1.62001 1.84692 2.20198 1.86730 2.02932 1.86706 1.75461 2.07869 1.90856 1.85759 1.68935 2.09359 1.73506 1.83988 1.81586 2.82197 3.09427 2.98087 2.98926 3.04787 3.02652 2.96117 3.03972 2.98772 3.04927 3.16721 3.32834 3.33129 3.27429 3.15225 3.20082 2.97117 3.29230 3.35498 3.09390 0.83292 -0.80035 -0.80897 -2.83717 0.97509 0.55078 2.69238 -1.16678 1.02738 -0.86704 -3.06022 2.48268 -1.87267 0.50862 -1.44454 0.48330 2.86459 1.76929 0.10431 -2.10762 -2.30560 2.31260 0.10068 1.07535 3.05332 -0.89367 1.08429 -2.38205 -0.52479 1.58607 -0.39860 1.45866 -2.71367 2.38932 0.52766 0.39557 -1.46610 0.17577 2.37182 -1.73957 2.00627 -2.08087 0.09093 0.87824 -0.94161 3.02436 -1.14268 -2.96254 1.00343 -0.29051 -2.30673 1.44242 -2.13638 2.13059 -0.40344 1.83649 -0.17973 -2.71376 0.80098 -0.96377 -0.10497 -1.87274 1.67666 -0.09112 -2.64803 1.86739 -0.66567 1.23005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.004322 0.000973 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.810143e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.6713756728 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) -0.0281589358 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978740 0.000000 0.965005 1.557005 0.000000 4.444052 3.947985 5.260516 0.000000 3.104036 3.028517 3.849442 4.655080 0.000000 4.832253 4.720867 5.790504 3.401525 3.106525 0.000000 4.081222 3.559245 4.860385 3.987300 1.862284 3.017752 0.000000 4.493295 4.041615 5.364420 3.581458 2.263152 2.190895 0.983537 0.000000 3.680079 3.187036 4.417086 1.026548 4.523856 3.888540 4.109638 3.918108 0.000000 3.197823 2.504871 3.913167 1.649224 3.950037 3.954730 3.432555 3.453326 1.013622 0.000000 4.901083 4.334689 5.609164 4.730163 2.541922 3.708146 0.965208 1.562655 4.916205 4.198238 0.000000 3.164382 2.940218 3.942467 1.673212 4.222194 3.606444 4.234742 4.024069 1.035451 1.629255 5.138628 0.000000 2.819453 3.058705 3.509750 5.038882 0.977612 3.400248 2.818843 3.105245 4.806134 4.339188 3.517362 4.305072 0.000000 1.859941 2.217898 2.536737 4.798636 1.540036 3.844511 3.139103 3.517554 4.377916 3.883179 3.915783 3.839164 0.977658 0.000000 5.707179 5.218261 6.587058 1.532167 5.170396 3.143255 4.206762 3.525571 2.557841 3.002003 4.779930 3.050230 5.666618 5.671535 0.000000 5.520650 5.095664 6.449863 2.011614 4.512329 2.247481 3.596262 2.786489 2.940834 3.217412 4.166745 3.220578 5.025065 5.175296 0.987485 0.000000 5.302695 5.017288 6.257272 3.278589 3.422372 0.986096 2.757644 1.792544 3.927891 3.922502 3.288608 3.905334 3.943529 4.387759 2.709419 1.733299 0.000000 6.178574 5.925248 7.128680 4.141264 4.019997 1.563325 3.357588 2.393617 4.856204 4.872644 3.692332 4.832295 4.528708 5.104212 3.328581 2.353398 0.965415 0.000000 2.794985 1.856904 3.380654 3.091710 3.266864 4.408623 2.711849 3.181244 2.595217 1.589665 3.336717 2.952450 3.793692 3.324538 4.158900 4.132965 4.328888 5.227895 0.000000 3.140555 2.329438 3.831655 3.247851 2.591803 3.824962 1.735143 2.289932 3.021689 2.102742 2.358689 3.315316 3.303940 3.079502 4.011062 3.776622 3.665853 4.500864 0.988534 0.000000 3.526065 2.548328 3.937658 3.650935 4.020098 5.229089 3.228041 3.779140 3.186688 2.195178 3.632033 3.723118 4.611018 4.150362 4.642362 4.717863 5.027809 5.885504 0.965634 1.570524 0.000000 4.014825 4.261317 4.908255 3.999162 2.973060 1.761393 3.812166 3.332344 4.106692 4.229458 4.653516 3.408453 2.724674 3.026265 4.283421 3.608366 2.728890 3.251810 4.666855 4.289140 5.611561 0.000000 3.457285 3.739471 4.317241 4.331202 2.119551 2.172838 3.323809 3.071152 4.300193 4.196945 4.152349 3.639291 1.749032 2.155768 4.762282 4.071036 3.020287 3.577342 4.295238 3.859187 5.229958 0.990128 0.000000 4.717274 5.083097 5.548329 4.861368 3.637662 2.384808 4.622350 4.122222 4.991845 5.173070 5.403656 4.236661 3.243390 3.632984 5.037650 4.337825 3.364369 3.673844 5.612765 5.221991 6.560557 0.965518 1.566438 0.000000 2.778162 3.045858 3.520809 3.061804 4.091915 3.704729 4.727113 4.541550 2.545692 2.920719 5.690034 1.514358 3.827918 3.324119 4.196445 4.125643 4.334730 5.185632 3.816236 4.076184 4.698531 2.772360 2.994530 3.406613 0.000000 1.829637 2.244439 2.546723 3.519205 3.669779 4.066721 4.497367 4.515502 2.835526 2.889833 5.446465 1.935098 3.337963 2.648920 4.761629 4.645190 4.677545 5.556659 3.402471 3.721066 4.276412 3.063785 2.961217 3.728982 0.980930 0.000000 3.101636 3.393677 3.943879 3.208902 3.616806 2.910398 4.350269 4.047767 2.964090 3.278247 5.306062 2.012470 3.326397 3.056684 4.049023 3.763451 3.666289 4.443847 4.052311 4.073837 4.993546 1.805882 2.160021 2.436306 0.982824 1.547900 0.000000 6.282909 5.890770 7.162397 2.082004 5.862572 3.489622 5.056634 4.312226 3.053708 3.706192 5.654621 3.391520 6.261629 6.271799 0.965974 1.558919 3.185260 3.668267 4.999997 4.901377 5.517960 4.505344 5.143575 5.137914 4.391268 5.105394 4.231155 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:2.6996,-.8231,-.1414;2.1774,-1.1246,.6295;3.5811,-1.2024,-.0396;-1.6536,-1.7168,-.1188;1.2877,1.763,.8351;-1.4287,1.6328,-.6664;-.0733,1.2652,2.0047;-.8647,1.4102,1.4389;-.729,-2.1598,-.1698;-.208,-1.8886,.6563;-.2581,1.6896,2.8517;-.2116,-1.7487,-.9669;1.8832,1.8675,.0669;2.3069,.991,-.0234;-3.0027,-1.0022,.0111;-2.7637,-.0441,.0095;-2.0458,1.5312,.096;-2.6244,2.3039,.0846;.7424,-1.3124,1.7929;.433,-.3943,1.9897;.7477,-1.7933,2.6302;-.0799,1.5546,-1.7965;.6745,1.7738,-1.1937;-.0406,2.1875,-2.5246;.6697,-1.1053,-2.017;1.5086,-1.0496,-1.5117;.3654,-.1728,-2.0775;-3.5429,-1.1412,-.7776; 0.8128758 0.6797820 0.6162493 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= 1.84D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775689392985 -688.775689393 1 6.863619956394e+02 -2.890553003931e+03 8.767612403495e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.73D+01 1.15D+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= 1.09D+00 1.22D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.82D-03 1.26D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.56D-05 4.95D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.09D-08 1.48D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.69D-11 4.62D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.02D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.782 -1.775 94.871 0.468 -0.400 96.372 92.450 -2.421 88.542 0.541 -0.811 90.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8644.700S Tue Aug 1 13:14:53 2023 -19.17585 -19.14339 -19.13828 -19.13782 -19.13657 -19.13596 -19.13469 -19.13036 -19.11909 -1.08102 -1.03759 -1.03384 -1.02980 -1.02316 -1.01784 -1.01450 -1.01280 -0.99994 -0.57822 -0.56954 -0.55762 -0.55449 -0.54691 -0.54530 -0.54270 -0.53652 -0.53251 -0.52593 -0.45113 -0.43875 -0.42805 -0.41684 -0.41478 -0.40233 -0.40080 -0.39682 -0.37842 -0.34635 -0.34014 -0.33735 -0.33504 -0.33437 -0.33180 -0.32934 -0.32169 0.00046 0.03532 0.04395 0.04817 0.06946 0.07817 0.08655 0.10080 0.10299 0.10911 0.12535 0.12985 0.13781 0.14003 0.14319 0.14863 0.15227 0.16329 0.17344 0.17541 0.18208 0.19308 0.19956 0.20525 0.21265 0.21624 0.22575 0.23421 0.23551 0.24301 0.24720 0.25261 0.25551 0.25931 0.26209 0.26689 0.27439 0.27660 0.27956 0.28063 0.28898 0.29581 0.30133 0.30523 0.31615 0.34157 0.35664 0.36948 0.42008 0.43928 0.44387 0.46210 0.46554 0.47979 0.48876 0.50240 0.51861 0.52742 0.53454 0.54518 0.55148 0.55589 0.56682 0.57554 0.59054 0.59791 0.60204 0.60611 0.62106 0.64184 0.65482 0.66866 0.67687 0.68666 0.90868 0.93322 0.94056 0.94904 0.95838 0.96992 0.98530 0.99830 1.00322 1.01246 1.01698 1.02736 1.03929 1.04766 1.04990 1.05305 1.06258 1.06694 1.07538 1.08252 1.09970 1.10354 1.11293 1.12168 1.12979 1.15324 1.17710 1.19209 1.19924 1.24039 1.27467 1.27680 1.28704 1.29369 1.29489 1.31313 1.32486 1.33651 1.34272 1.35931 1.38021 1.38556 1.40452 1.41230 1.42455 1.44258 1.45849 1.47620 1.49964 1.52511 1.54149 1.55102 1.55803 1.57739 1.58208 1.59362 1.60708 1.60849 1.62546 1.64960 1.66295 1.67407 1.69083 1.69199 1.73470 1.74751 1.75548 1.76146 1.81735 1.82398 1.83313 1.86140 1.88386 2.00682 2.02982 2.03264 2.04456 2.04915 2.05295 2.18033 2.19636 2.23379 2.25358 2.27867 2.31096 2.32537 2.32926 2.34517 2.35196 2.39061 2.40015 2.44249 2.47863 2.54065 2.55395 2.57680 2.59191 2.59619 2.62397 2.67148 2.68595 2.69942 2.70286 2.72070 2.73843 2.77768 2.80332 2.80540 2.82605 2.85854 2.87757 2.90423 3.06842 3.08270 3.09491 3.09578 3.10031 3.10902 3.12409 3.13530 3.14140 3.14518 3.15381 3.16414 3.17727 3.18222 3.19175 3.20184 3.26802 3.28366 3.28899 3.30502 3.31072 3.31607 3.33132 3.33987 3.35502 3.38718 3.51394 3.65306 3.68466 3.70314 3.71056 3.71567 3.71875 3.73467 3.75015 3.85326 3.89269 3.90327 3.91113 3.91397 3.91766 3.92495 3.92956 3.95403 3.96612 4.95685 4.98993 5.00736 5.01665 5.02015 5.03385 5.05585 5.06860 5.16468 5.36743 5.39178 5.41037 5.42307 5.46073 5.46801 5.49397 5.50715 5.63922 5.64119 5.65239 5.65871 5.66075 5.68166 5.68429 5.71729 5.73734 5.75352 49.85822 49.90217 49.91627 49.91848 49.92254 49.92654 49.93133 49.93838 49.97192 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 -0.733316 0.372950 0.371776 0.526606 0.365985 0.382366 -0.747332 0.388540 -0.662298 0.474067 0.362042 0.473039 -0.715703 0.370449 -0.744967 0.421006 -0.694633 0.352726 -0.747275 0.422337 0.373125 -0.748975 0.398053 0.355016 -0.703956 0.369494 0.383682 0.335196 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 0.011410 0.003250 0.811414 0.020731 0.011235 0.040458 0.048186 0.004095 0.049220 1.00000 -1.09840979e+00 5.45993881e-01 1.38365950e+00 9.97822098e+01 -1.77475525e+00 9.48708152e+01 4.67989975e-01 -3.99584231e-01 9.63715556e+01 -12.9031 -0.0011 -0.0004 0.0007 3.9361 13.0994 41.4372 57.2896 66.7053 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 40.4162 57.1788 66.6325 73.5845 80.9692 84.6384 101.6454 126.5418 177.3561 179.0543 185.9298 192.0247 194.6124 198.9819 210.8212 229.2854 234.5662 246.2361 250.3125 264.5273 285.4987 288.1821 304.4018 315.3448 323.5135 339.0978 345.4122 381.5616 430.6669 435.6392 449.1463 501.2901 506.7114 524.4609 547.4449 615.9008 641.8176 664.6509 709.4342 720.9447 749.6731 764.6040 778.0062 818.0424 908.3933 930.4324 962.3483 1016.2203 1358.1274 1588.1310 1593.6933 1595.9222 1601.6729 1617.9193 1625.5473 1649.0478 1659.1900 1716.5538 1773.1821 2422.4541 2619.2514 2893.7614 3270.3713 3323.5627 3333.5015 3378.7974 3442.6526 3462.0787 3495.2119 3528.8948 3555.3619 3579.9855 3819.1948 3824.7353 3827.7898 3829.6567 3832.8356 3835.3790 5.4535 6.3926 6.1828 5.8870 5.3657 6.4578 6.1985 6.6136 2.7286 2.9226 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7756894 2.822E-9 1.902E-5 0.2335318 0.2550692 -688.5206202 -688.519676 -688.5897635 6.6295696,-4.2324328,-2.3971368,-14.160257,-6.7644628,0.7300031 C01[X(H19O9)] 0.5113632 -0.8025252 1.5854299 -0.9393374 -0.0581792 -0.0526675 -0.0606458 -0.9842484 0.0559829 -0.0775195 0.079002 -0.9631069 0.4445068 0.0481355 0.2203223 0.0373824 0.3963076 -0.0385158 0.2158514 -0.0225594 0.7862424 0.346057 0.0450721 0.0115317 0.0593778 0.3879081 -0.0150291 0.0664691 -0.0466718 0.3812678 1.2814527 -0.4915726 0.3362321 -0.5024549 0.6805504 -0.1763498 0.3298922 -0.1664738 0.4671096 0.4906778 0.0220847 0.1791057 0.0011044 0.3661382 -0.0672539 0.1653852 -0.0158161 0.7601875 0.5337309 -0.0083936 0.2811071 -0.0148152 0.3532579 -0.1343773 0.2849534 -0.1144717 0.919787 -1.0486962 0.0215301 0.0837618 0.040742 -1.0090218 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-0.000026926 -0.000006689 0.000028508 0.000031488 -0.000012790 0.000009880 0.000004813 0.000015739 -0.000010015 -0.000000284 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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF4 water 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 45 638.6713756728 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) -0.0281589358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978740 0.000000 0.965005 1.557005 0.000000 4.444052 3.947985 5.260516 0.000000 3.104036 3.028517 3.849442 4.655080 0.000000 4.832253 4.720867 5.790504 3.401525 3.106525 0.000000 4.081222 3.559245 4.860385 3.987300 1.862284 3.017752 0.000000 4.493295 4.041615 5.364420 3.581458 2.263152 2.190895 0.983537 0.000000 3.680079 3.187036 4.417086 1.026548 4.523856 3.888540 4.109638 3.918108 0.000000 3.197823 2.504871 3.913167 1.649224 3.950037 3.954730 3.432555 3.453326 1.013622 0.000000 4.901083 4.334689 5.609164 4.730163 2.541922 3.708146 0.965208 1.562655 4.916205 4.198238 0.000000 3.164382 2.940218 3.942467 1.673212 4.222194 3.606444 4.234742 4.024069 1.035451 1.629255 5.138628 0.000000 2.819453 3.058705 3.509750 5.038882 0.977612 3.400248 2.818843 3.105245 4.806134 4.339188 3.517362 4.305072 0.000000 1.859941 2.217898 2.536737 4.798636 1.540036 3.844511 3.139103 3.517554 4.377916 3.883179 3.915783 3.839164 0.977658 0.000000 5.707179 5.218261 6.587058 1.532167 5.170396 3.143255 4.206762 3.525571 2.557841 3.002003 4.779930 3.050230 5.666618 5.671535 0.000000 5.520650 5.095664 6.449863 2.011614 4.512329 2.247481 3.596262 2.786489 2.940834 3.217412 4.166745 3.220578 5.025065 5.175296 0.987485 0.000000 5.302695 5.017288 6.257272 3.278589 3.422372 0.986096 2.757644 1.792544 3.927891 3.922502 3.288608 3.905334 3.943529 4.387759 2.709419 1.733299 0.000000 6.178574 5.925248 7.128680 4.141264 4.019997 1.563325 3.357588 2.393617 4.856204 4.872644 3.692332 4.832295 4.528708 5.104212 3.328581 2.353398 0.965415 0.000000 2.794985 1.856904 3.380654 3.091710 3.266864 4.408623 2.711849 3.181244 2.595217 1.589665 3.336717 2.952450 3.793692 3.324538 4.158900 4.132965 4.328888 5.227895 0.000000 3.140555 2.329438 3.831655 3.247851 2.591803 3.824962 1.735143 2.289932 3.021689 2.102742 2.358689 3.315316 3.303940 3.079502 4.011062 3.776622 3.665853 4.500864 0.988534 0.000000 3.526065 2.548328 3.937658 3.650935 4.020098 5.229089 3.228041 3.779140 3.186688 2.195178 3.632033 3.723118 4.611018 4.150362 4.642362 4.717863 5.027809 5.885504 0.965634 1.570524 0.000000 4.014825 4.261317 4.908255 3.999162 2.973060 1.761393 3.812166 3.332344 4.106692 4.229458 4.653516 3.408453 2.724674 3.026265 4.283421 3.608366 2.728890 3.251810 4.666855 4.289140 5.611561 0.000000 3.457285 3.739471 4.317241 4.331202 2.119551 2.172838 3.323809 3.071152 4.300193 4.196945 4.152349 3.639291 1.749032 2.155768 4.762282 4.071036 3.020287 3.577342 4.295238 3.859187 5.229958 0.990128 0.000000 4.717274 5.083097 5.548329 4.861368 3.637662 2.384808 4.622350 4.122222 4.991845 5.173070 5.403656 4.236661 3.243390 3.632984 5.037650 4.337825 3.364369 3.673844 5.612765 5.221991 6.560557 0.965518 1.566438 0.000000 2.778162 3.045858 3.520809 3.061804 4.091915 3.704729 4.727113 4.541550 2.545692 2.920719 5.690034 1.514358 3.827918 3.324119 4.196445 4.125643 4.334730 5.185632 3.816236 4.076184 4.698531 2.772360 2.994530 3.406613 0.000000 1.829637 2.244439 2.546723 3.519205 3.669779 4.066721 4.497367 4.515502 2.835526 2.889833 5.446465 1.935098 3.337963 2.648920 4.761629 4.645190 4.677545 5.556659 3.402471 3.721066 4.276412 3.063785 2.961217 3.728982 0.980930 0.000000 3.101636 3.393677 3.943879 3.208902 3.616806 2.910398 4.350269 4.047767 2.964090 3.278247 5.306062 2.012470 3.326397 3.056684 4.049023 3.763451 3.666289 4.443847 4.052311 4.073837 4.993546 1.805882 2.160021 2.436306 0.982824 1.547900 0.000000 6.282909 5.890770 7.162397 2.082004 5.862572 3.489622 5.056634 4.312226 3.053708 3.706192 5.654621 3.391520 6.261629 6.271799 0.965974 1.558919 3.185260 3.668267 4.999997 4.901377 5.517960 4.505344 5.143575 5.137914 4.391268 5.105394 4.231155 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:2.6996,-.8231,-.1414;2.1774,-1.1246,.6295;3.5811,-1.2024,-.0396;-1.6536,-1.7168,-.1188;1.2877,1.763,.8351;-1.4287,1.6328,-.6664;-.0733,1.2652,2.0047;-.8647,1.4102,1.4389;-.729,-2.1598,-.1698;-.208,-1.8886,.6563;-.2581,1.6896,2.8517;-.2116,-1.7487,-.9669;1.8832,1.8675,.0669;2.3069,.991,-.0234;-3.0027,-1.0022,.0111;-2.7637,-.0441,.0095;-2.0458,1.5312,.096;-2.6244,2.3039,.0846;.7424,-1.3124,1.7929;.433,-.3943,1.9897;.7477,-1.7933,2.6302;-.0799,1.5546,-1.7965;.6745,1.7738,-1.1937;-.0406,2.1875,-2.5246;.6697,-1.1053,-2.017;1.5086,-1.0496,-1.5117;.3654,-.1728,-2.0775;-3.5429,-1.1412,-.7776; 0.8128758 0.6797820 0.6162493 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= 1.84D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775689392987 -688.775689393 1 6.863620194017e+02 -2.890553010360e+03 8.767612230168e+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. PT135.100S Tue Aug 1 13:15:11 2023 -19.17585 -19.14339 -19.13828 -19.13782 -19.13657 -19.13596 -19.13469 -19.13036 -19.11909 -1.08102 -1.03759 -1.03384 -1.02980 -1.02316 -1.01784 -1.01450 -1.01280 -0.99994 -0.57822 -0.56954 -0.55762 -0.55449 -0.54691 -0.54530 -0.54270 -0.53652 -0.53251 -0.52593 -0.45113 -0.43875 -0.42805 -0.41684 -0.41478 -0.40233 -0.40080 -0.39682 -0.37842 -0.34635 -0.34014 -0.33735 -0.33504 -0.33437 -0.33180 -0.32934 -0.32169 0.00046 0.03532 0.04395 0.04817 0.06946 0.07817 0.08655 0.10080 0.10299 0.10911 0.12535 0.12985 0.13781 0.14003 0.14319 0.14863 0.15227 0.16329 0.17344 0.17541 0.18208 0.19308 0.19956 0.20525 0.21265 0.21624 0.22575 0.23421 0.23551 0.24301 0.24720 0.25261 0.25551 0.25931 0.26209 0.26689 0.27439 0.27660 0.27956 0.28063 0.28898 0.29581 0.30133 0.30523 0.31615 0.34157 0.35664 0.36948 0.42008 0.43928 0.44387 0.46210 0.46554 0.47979 0.48876 0.50240 0.51861 0.52742 0.53454 0.54518 0.55148 0.55589 0.56682 0.57554 0.59054 0.59791 0.60204 0.60611 0.62106 0.64184 0.65482 0.66866 0.67687 0.68666 0.90868 0.93322 0.94056 0.94904 0.95838 0.96992 0.98530 0.99830 1.00322 1.01246 1.01698 1.02736 1.03929 1.04766 1.04990 1.05305 1.06258 1.06694 1.07538 1.08252 1.09970 1.10354 1.11292 1.12168 1.12979 1.15324 1.17710 1.19209 1.19924 1.24039 1.27467 1.27680 1.28704 1.29369 1.29489 1.31313 1.32486 1.33651 1.34272 1.35931 1.38021 1.38556 1.40452 1.41230 1.42455 1.44258 1.45849 1.47620 1.49964 1.52511 1.54149 1.55102 1.55803 1.57739 1.58208 1.59362 1.60708 1.60849 1.62546 1.64960 1.66295 1.67407 1.69083 1.69199 1.73470 1.74751 1.75548 1.76146 1.81735 1.82398 1.83313 1.86140 1.88386 2.00682 2.02982 2.03264 2.04456 2.04915 2.05295 2.18033 2.19636 2.23379 2.25358 2.27867 2.31096 2.32537 2.32926 2.34517 2.35196 2.39061 2.40015 2.44249 2.47863 2.54065 2.55395 2.57680 2.59191 2.59619 2.62397 2.67148 2.68595 2.69942 2.70286 2.72070 2.73843 2.77768 2.80332 2.80540 2.82605 2.85854 2.87757 2.90423 3.06842 3.08270 3.09491 3.09578 3.10031 3.10902 3.12409 3.13530 3.14140 3.14518 3.15381 3.16414 3.17727 3.18222 3.19175 3.20184 3.26802 3.28366 3.28899 3.30502 3.31072 3.31607 3.33132 3.33987 3.35502 3.38718 3.51394 3.65306 3.68466 3.70314 3.71056 3.71567 3.71875 3.73467 3.75015 3.85326 3.89269 3.90327 3.91113 3.91397 3.91766 3.92495 3.92956 3.95403 3.96612 4.95685 4.98993 5.00736 5.01665 5.02014 5.03385 5.05585 5.06860 5.16468 5.36743 5.39178 5.41037 5.42307 5.46073 5.46801 5.49397 5.50715 5.63922 5.64119 5.65239 5.65871 5.66075 5.68166 5.68429 5.71729 5.73734 5.75352 49.85822 49.90217 49.91627 49.91848 49.92254 49.92654 49.93133 49.93838 49.97192 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 -0.733316 0.372950 0.371776 0.526606 0.365985 0.382366 -0.747332 0.388540 -0.662298 0.474067 0.362042 0.473039 -0.715703 0.370449 -0.744968 0.421006 -0.694634 0.352726 -0.747276 0.422337 0.373125 -0.748975 0.398053 0.355016 -0.703956 0.369494 0.383682 0.335196 1.00000 -2.7919 1.3878 3.5169 4.6999 -38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068 3.6161 -5.9328 2.3168 -18.1713 8.9422 -8.4068 -4.2846 22.6838 55.4688 -27.5000 -19.6672 -20.5481 -5.6718 26.4708 10.1732 -19.0299 -774.5626 -799.6374 -476.4924 -159.4513 94.5912 -122.6086 -57.7145 29.1643 -75.4934 -270.7311 -278.4683 -148.4745 21.8202 16.6141 -10.1704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF4water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7756894 RMSD=3.663e-09 Dipole=0.5113629,-0.8025258,1.58543 Quadrupole=6.6295731,-4.2324343,-2.3971387,-14.1602593,-6.7644674,0.7300032 PG=C01 [X(H19O9)] 0 -2.4544667041 1.0110876862 -0.9665154158 0 -2.2441904583 1.1687776243 -0.0237267074 0 -3.3068966095 1.4325740432 -1.1306738203 0 1.6045964916 1.5928648636 0.7467101611 0 -1.5329030892 -1.7741659671 0.0474479852 0 1.5453007319 -1.6282303541 -0.3448019103 0 -0.6836768445 -1.5340470702 1.6873437602 0 0.2570858262 -1.6549122903 1.4271489339 0 0.7685618007 2.101086932 0.4359725912 0 -0.021230175 1.7566686926 0.9698581785 0 -0.8260970518 -2.0809931965 2.4697712205 0 0.5707899885 1.83823036 -0.5458374418 0 -1.8094458037 -1.7325051446 -0.8893085517 0 -2.1583041302 -0.8249514605 -0.9915787114 0 2.8032768783 0.7765279844 1.2409733187 0 2.567209583 -0.1538750982 1.0091371379 0 1.8440647201 -1.6733924947 0.5938602672 0 2.3756533695 -2.4753260899 0.6734947825 0 -1.3284351917 1.0982450909 1.5901229211 0 -1.1254492399 0.1429816848 1.7433164333 0 -1.6311309456 1.4605025951 2.4324963841 0 0.7015650102 -1.3052824107 -1.8568598881 0 -0.223534245 -1.5518886183 -1.6044123263 0 0.9207202188 -1.8294042941 -2.637559847 0 0.1227865731 1.4051070287 -1.9260463338 0 -0.843228448 1.339082614 -1.7689513326 0 0.4144926522 0.4706995184 -2.0139873805 0 3.5954272443 0.9837651794 0.728473131 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 scrf=(smd,Solvent=Water) 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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF4 water 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 45 638.6713756728 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) -0.0281589358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978740 0.000000 0.965005 1.557005 0.000000 4.444052 3.947985 5.260516 0.000000 3.104036 3.028517 3.849442 4.655080 0.000000 4.832253 4.720867 5.790504 3.401525 3.106525 0.000000 4.081222 3.559245 4.860385 3.987300 1.862284 3.017752 0.000000 4.493295 4.041615 5.364420 3.581458 2.263152 2.190895 0.983537 0.000000 3.680079 3.187036 4.417086 1.026548 4.523856 3.888540 4.109638 3.918108 0.000000 3.197823 2.504871 3.913167 1.649224 3.950037 3.954730 3.432555 3.453326 1.013622 0.000000 4.901083 4.334689 5.609164 4.730163 2.541922 3.708146 0.965208 1.562655 4.916205 4.198238 0.000000 3.164382 2.940218 3.942467 1.673212 4.222194 3.606444 4.234742 4.024069 1.035451 1.629255 5.138628 0.000000 2.819453 3.058705 3.509750 5.038882 0.977612 3.400248 2.818843 3.105245 4.806134 4.339188 3.517362 4.305072 0.000000 1.859941 2.217898 2.536737 4.798636 1.540036 3.844511 3.139103 3.517554 4.377916 3.883179 3.915783 3.839164 0.977658 0.000000 5.707179 5.218261 6.587058 1.532167 5.170396 3.143255 4.206762 3.525571 2.557841 3.002003 4.779930 3.050230 5.666618 5.671535 0.000000 5.520650 5.095664 6.449863 2.011614 4.512329 2.247481 3.596262 2.786489 2.940834 3.217412 4.166745 3.220578 5.025065 5.175296 0.987485 0.000000 5.302695 5.017288 6.257272 3.278589 3.422372 0.986096 2.757644 1.792544 3.927891 3.922502 3.288608 3.905334 3.943529 4.387759 2.709419 1.733299 0.000000 6.178574 5.925248 7.128680 4.141264 4.019997 1.563325 3.357588 2.393617 4.856204 4.872644 3.692332 4.832295 4.528708 5.104212 3.328581 2.353398 0.965415 0.000000 2.794985 1.856904 3.380654 3.091710 3.266864 4.408623 2.711849 3.181244 2.595217 1.589665 3.336717 2.952450 3.793692 3.324538 4.158900 4.132965 4.328888 5.227895 0.000000 3.140555 2.329438 3.831655 3.247851 2.591803 3.824962 1.735143 2.289932 3.021689 2.102742 2.358689 3.315316 3.303940 3.079502 4.011062 3.776622 3.665853 4.500864 0.988534 0.000000 3.526065 2.548328 3.937658 3.650935 4.020098 5.229089 3.228041 3.779140 3.186688 2.195178 3.632033 3.723118 4.611018 4.150362 4.642362 4.717863 5.027809 5.885504 0.965634 1.570524 0.000000 4.014825 4.261317 4.908255 3.999162 2.973060 1.761393 3.812166 3.332344 4.106692 4.229458 4.653516 3.408453 2.724674 3.026265 4.283421 3.608366 2.728890 3.251810 4.666855 4.289140 5.611561 0.000000 3.457285 3.739471 4.317241 4.331202 2.119551 2.172838 3.323809 3.071152 4.300193 4.196945 4.152349 3.639291 1.749032 2.155768 4.762282 4.071036 3.020287 3.577342 4.295238 3.859187 5.229958 0.990128 0.000000 4.717274 5.083097 5.548329 4.861368 3.637662 2.384808 4.622350 4.122222 4.991845 5.173070 5.403656 4.236661 3.243390 3.632984 5.037650 4.337825 3.364369 3.673844 5.612765 5.221991 6.560557 0.965518 1.566438 0.000000 2.778162 3.045858 3.520809 3.061804 4.091915 3.704729 4.727113 4.541550 2.545692 2.920719 5.690034 1.514358 3.827918 3.324119 4.196445 4.125643 4.334730 5.185632 3.816236 4.076184 4.698531 2.772360 2.994530 3.406613 0.000000 1.829637 2.244439 2.546723 3.519205 3.669779 4.066721 4.497367 4.515502 2.835526 2.889833 5.446465 1.935098 3.337963 2.648920 4.761629 4.645190 4.677545 5.556659 3.402471 3.721066 4.276412 3.063785 2.961217 3.728982 0.980930 0.000000 3.101636 3.393677 3.943879 3.208902 3.616806 2.910398 4.350269 4.047767 2.964090 3.278247 5.306062 2.012470 3.326397 3.056684 4.049023 3.763451 3.666289 4.443847 4.052311 4.073837 4.993546 1.805882 2.160021 2.436306 0.982824 1.547900 0.000000 6.282909 5.890770 7.162397 2.082004 5.862572 3.489622 5.056634 4.312226 3.053708 3.706192 5.654621 3.391520 6.261629 6.271799 0.965974 1.558919 3.185260 3.668267 4.999997 4.901377 5.517960 4.505344 5.143575 5.137914 4.391268 5.105394 4.231155 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:2.6996,-.8231,-.1414;2.1774,-1.1246,.6295;3.5811,-1.2024,-.0396;-1.6536,-1.7168,-.1188;1.2877,1.763,.8351;-1.4287,1.6328,-.6664;-.0733,1.2652,2.0047;-.8647,1.4102,1.4389;-.729,-2.1598,-.1698;-.208,-1.8886,.6563;-.2581,1.6896,2.8517;-.2116,-1.7487,-.9669;1.8832,1.8675,.0669;2.3069,.991,-.0234;-3.0027,-1.0022,.0111;-2.7637,-.0441,.0095;-2.0458,1.5312,.096;-2.6244,2.3039,.0846;.7424,-1.3124,1.7929;.433,-.3943,1.9897;.7477,-1.7933,2.6302;-.0799,1.5546,-1.7965;.6745,1.7738,-1.1937;-.0406,2.1875,-2.5246;.6697,-1.1053,-2.017;1.5086,-1.0496,-1.5117;.3654,-.1728,-2.0775;-3.5429,-1.1412,-.7776; 0.8128758 0.6797820 0.6162493 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= 1.84D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775689392987 -688.775689393 1 6.863620194017e+02 -2.890553010360e+03 8.767612230168e+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. PT1633.400S Tue Aug 1 13:19:04 2023 -19.17585 -19.14339 -19.13828 -19.13782 -19.13657 -19.13596 -19.13469 -19.13036 -19.11909 -1.08102 -1.03759 -1.03384 -1.02980 -1.02316 -1.01784 -1.01450 -1.01280 -0.99994 -0.57822 -0.56954 -0.55762 -0.55449 -0.54691 -0.54530 -0.54270 -0.53652 -0.53251 -0.52593 -0.45113 -0.43875 -0.42805 -0.41684 -0.41478 -0.40233 -0.40080 -0.39682 -0.37842 -0.34635 -0.34014 -0.33735 -0.33504 -0.33437 -0.33180 -0.32934 -0.32169 0.00046 0.03532 0.04395 0.04817 0.06946 0.07817 0.08655 0.10080 0.10299 0.10911 0.12535 0.12985 0.13781 0.14003 0.14319 0.14863 0.15227 0.16329 0.17344 0.17541 0.18208 0.19308 0.19956 0.20525 0.21265 0.21624 0.22575 0.23421 0.23551 0.24301 0.24720 0.25261 0.25551 0.25931 0.26209 0.26689 0.27439 0.27660 0.27956 0.28063 0.28898 0.29581 0.30133 0.30523 0.31615 0.34157 0.35664 0.36948 0.42008 0.43928 0.44387 0.46210 0.46554 0.47979 0.48876 0.50240 0.51861 0.52742 0.53454 0.54518 0.55148 0.55589 0.56682 0.57554 0.59054 0.59791 0.60204 0.60611 0.62106 0.64184 0.65482 0.66866 0.67687 0.68666 0.90868 0.93322 0.94056 0.94904 0.95838 0.96992 0.98530 0.99830 1.00322 1.01246 1.01698 1.02736 1.03929 1.04766 1.04990 1.05305 1.06258 1.06694 1.07538 1.08252 1.09970 1.10354 1.11292 1.12168 1.12979 1.15324 1.17710 1.19209 1.19924 1.24039 1.27467 1.27680 1.28704 1.29369 1.29489 1.31313 1.32486 1.33651 1.34272 1.35931 1.38021 1.38556 1.40452 1.41230 1.42455 1.44258 1.45849 1.47620 1.49964 1.52511 1.54149 1.55102 1.55803 1.57739 1.58208 1.59362 1.60708 1.60849 1.62546 1.64960 1.66295 1.67407 1.69083 1.69199 1.73470 1.74751 1.75548 1.76146 1.81735 1.82398 1.83313 1.86140 1.88386 2.00682 2.02982 2.03264 2.04456 2.04915 2.05295 2.18033 2.19636 2.23379 2.25358 2.27867 2.31096 2.32537 2.32926 2.34517 2.35196 2.39061 2.40015 2.44249 2.47863 2.54065 2.55395 2.57680 2.59191 2.59619 2.62397 2.67148 2.68595 2.69942 2.70286 2.72070 2.73843 2.77768 2.80332 2.80540 2.82605 2.85854 2.87757 2.90423 3.06842 3.08270 3.09491 3.09578 3.10031 3.10902 3.12409 3.13530 3.14140 3.14518 3.15381 3.16414 3.17727 3.18222 3.19175 3.20184 3.26802 3.28366 3.28899 3.30502 3.31072 3.31607 3.33132 3.33987 3.35502 3.38718 3.51394 3.65306 3.68466 3.70314 3.71056 3.71567 3.71875 3.73467 3.75015 3.85326 3.89269 3.90327 3.91113 3.91397 3.91766 3.92495 3.92956 3.95403 3.96612 4.95685 4.98993 5.00736 5.01665 5.02014 5.03385 5.05585 5.06860 5.16468 5.36743 5.39178 5.41037 5.42307 5.46073 5.46801 5.49397 5.50715 5.63922 5.64119 5.65239 5.65871 5.66075 5.68166 5.68429 5.71729 5.73734 5.75352 49.85822 49.90217 49.91627 49.91848 49.92254 49.92654 49.93133 49.93838 49.97192 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 -0.733316 0.372950 0.371776 0.526606 0.365985 0.382366 -0.747332 0.388540 -0.662298 0.474067 0.362042 0.473039 -0.715703 0.370449 -0.744968 0.421006 -0.694634 0.352726 -0.747276 0.422337 0.373125 -0.748975 0.398053 0.355016 -0.703956 0.369494 0.383682 0.335196 1.00000 -2.7919 1.3878 3.5169 4.6999 -38.6015 -48.1504 -39.9008 -18.1713 8.9422 -8.4068 3.6161 -5.9328 2.3168 -18.1713 8.9422 -8.4068 -4.2846 22.6838 55.4688 -27.5000 -19.6672 -20.5481 -5.6718 26.4708 10.1732 -19.0299 -774.5626 -799.6374 -476.4924 -159.4513 94.5912 -122.6086 -57.7145 29.1643 -75.4934 -270.7311 -278.4683 -148.4745 21.8202 16.6141 -10.1704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF4 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7756894 RMSD=3.663e-09 Dipole=0.5113629,-0.8025258,1.58543 Quadrupole=6.6295731,-4.2324343,-2.3971387,-14.1602593,-6.7644674,0.7300032 PG=C01 [X(H19O9)] 0 -2.4544667041 1.0110876862 -0.9665154158 0 -2.2441904583 1.1687776243 -0.0237267074 0 -3.3068966095 1.4325740432 -1.1306738203 0 1.6045964916 1.5928648636 0.7467101611 0 -1.5329030892 -1.7741659671 0.0474479852 0 1.5453007319 -1.6282303541 -0.3448019103 0 -0.6836768445 -1.5340470702 1.6873437602 0 0.2570858262 -1.6549122903 1.4271489339 0 0.7685618007 2.101086932 0.4359725912 0 -0.021230175 1.7566686926 0.9698581785 0 -0.8260970518 -2.0809931965 2.4697712205 0 0.5707899885 1.83823036 -0.5458374418 0 -1.8094458037 -1.7325051446 -0.8893085517 0 -2.1583041302 -0.8249514605 -0.9915787114 0 2.8032768783 0.7765279844 1.2409733187 0 2.567209583 -0.1538750982 1.0091371379 0 1.8440647201 -1.6733924947 0.5938602672 0 2.3756533695 -2.4753260899 0.6734947825 0 -1.3284351917 1.0982450909 1.5901229211 0 -1.1254492399 0.1429816848 1.7433164333 0 -1.6311309456 1.4605025951 2.4324963841 0 0.7015650102 -1.3052824107 -1.8568598881 0 -0.223534245 -1.5518886183 -1.6044123263 0 0.9207202188 -1.8294042941 -2.637559847 0 0.1227865731 1.4051070287 -1.9260463338 0 -0.843228448 1.339082614 -1.7689513326 0 0.4144926522 0.4706995184 -2.0139873805 0 3.5954272443 0.9837651794 0.728473131 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 scrf=(smd,Solvent=Water) geom=check guess=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:-2.4545,1.0111,-.9665;-2.2442,1.1688,-.0237;-3.3069,1.4326,-1.1307;1.6046,1.5929,.7467;-1.5329,-1.7742,.0474;1.5453,-1.6282,-.3448;-.6837,-1.534,1.6873;.2571,-1.6549,1.4271;.7686,2.1011,.436;-.0212,1.7567,.9699;-.8261,-2.081,2.4698;.5708,1.8382,-.5458;-1.8094,-1.7325,-.8893;-2.1583,-.825,-.9916;2.8033,.7765,1.241;2.5672,-.1539,1.0091;1.8441,-1.6734,.5939;2.3757,-2.4753,.6735;-1.3284,1.0982,1.5901;-1.1254,.143,1.7433;-1.6311,1.4605,2.4325;.7016,-1.3053,-1.8569;-.2235,-1.5519,-1.6044;.9207,-1.8294,-2.6376;.1228,1.4051,-1.926;-.8432,1.3391,-1.769;.4145,.4707,-2.014;3.5954,.9838,.7285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF4 water 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 45 638.6713756728 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) -0.0281589358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978740 0.000000 0.965005 1.557005 0.000000 4.444052 3.947985 5.260516 0.000000 3.104036 3.028517 3.849442 4.655080 0.000000 4.832253 4.720867 5.790504 3.401525 3.106525 0.000000 4.081222 3.559245 4.860385 3.987300 1.862284 3.017752 0.000000 4.493295 4.041615 5.364420 3.581458 2.263152 2.190895 0.983537 0.000000 3.680079 3.187036 4.417086 1.026548 4.523856 3.888540 4.109638 3.918108 0.000000 3.197823 2.504871 3.913167 1.649224 3.950037 3.954730 3.432555 3.453326 1.013622 0.000000 4.901083 4.334689 5.609164 4.730163 2.541922 3.708146 0.965208 1.562655 4.916205 4.198238 0.000000 3.164382 2.940218 3.942467 1.673212 4.222194 3.606444 4.234742 4.024069 1.035451 1.629255 5.138628 0.000000 2.819453 3.058705 3.509750 5.038882 0.977612 3.400248 2.818843 3.105245 4.806134 4.339188 3.517362 4.305072 0.000000 1.859941 2.217898 2.536737 4.798636 1.540036 3.844511 3.139103 3.517554 4.377916 3.883179 3.915783 3.839164 0.977658 0.000000 5.707179 5.218261 6.587058 1.532167 5.170396 3.143255 4.206762 3.525571 2.557841 3.002003 4.779930 3.050230 5.666618 5.671535 0.000000 5.520650 5.095664 6.449863 2.011614 4.512329 2.247481 3.596262 2.786489 2.940834 3.217412 4.166745 3.220578 5.025065 5.175296 0.987485 0.000000 5.302695 5.017288 6.257272 3.278589 3.422372 0.986096 2.757644 1.792544 3.927891 3.922502 3.288608 3.905334 3.943529 4.387759 2.709419 1.733299 0.000000 6.178574 5.925248 7.128680 4.141264 4.019997 1.563325 3.357588 2.393617 4.856204 4.872644 3.692332 4.832295 4.528708 5.104212 3.328581 2.353398 0.965415 0.000000 2.794985 1.856904 3.380654 3.091710 3.266864 4.408623 2.711849 3.181244 2.595217 1.589665 3.336717 2.952450 3.793692 3.324538 4.158900 4.132965 4.328888 5.227895 0.000000 3.140555 2.329438 3.831655 3.247851 2.591803 3.824962 1.735143 2.289932 3.021689 2.102742 2.358689 3.315316 3.303940 3.079502 4.011062 3.776622 3.665853 4.500864 0.988534 0.000000 3.526065 2.548328 3.937658 3.650935 4.020098 5.229089 3.228041 3.779140 3.186688 2.195178 3.632033 3.723118 4.611018 4.150362 4.642362 4.717863 5.027809 5.885504 0.965634 1.570524 0.000000 4.014825 4.261317 4.908255 3.999162 2.973060 1.761393 3.812166 3.332344 4.106692 4.229458 4.653516 3.408453 2.724674 3.026265 4.283421 3.608366 2.728890 3.251810 4.666855 4.289140 5.611561 0.000000 3.457285 3.739471 4.317241 4.331202 2.119551 2.172838 3.323809 3.071152 4.300193 4.196945 4.152349 3.639291 1.749032 2.155768 4.762282 4.071036 3.020287 3.577342 4.295238 3.859187 5.229958 0.990128 0.000000 4.717274 5.083097 5.548329 4.861368 3.637662 2.384808 4.622350 4.122222 4.991845 5.173070 5.403656 4.236661 3.243390 3.632984 5.037650 4.337825 3.364369 3.673844 5.612765 5.221991 6.560557 0.965518 1.566438 0.000000 2.778162 3.045858 3.520809 3.061804 4.091915 3.704729 4.727113 4.541550 2.545692 2.920719 5.690034 1.514358 3.827918 3.324119 4.196445 4.125643 4.334730 5.185632 3.816236 4.076184 4.698531 2.772360 2.994530 3.406613 0.000000 1.829637 2.244439 2.546723 3.519205 3.669779 4.066721 4.497367 4.515502 2.835526 2.889833 5.446465 1.935098 3.337963 2.648920 4.761629 4.645190 4.677545 5.556659 3.402471 3.721066 4.276412 3.063785 2.961217 3.728982 0.980930 0.000000 3.101636 3.393677 3.943879 3.208902 3.616806 2.910398 4.350269 4.047767 2.964090 3.278247 5.306062 2.012470 3.326397 3.056684 4.049023 3.763451 3.666289 4.443847 4.052311 4.073837 4.993546 1.805882 2.160021 2.436306 0.982824 1.547900 0.000000 6.282909 5.890770 7.162397 2.082004 5.862572 3.489622 5.056634 4.312226 3.053708 3.706192 5.654621 3.391520 6.261629 6.271799 0.965974 1.558919 3.185260 3.668267 4.999997 4.901377 5.517960 4.505344 5.143575 5.137914 4.391268 5.105394 4.231155 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:2.6996,-.8231,-.1414;2.1774,-1.1246,.6295;3.5811,-1.2024,-.0396;-1.6536,-1.7168,-.1188;1.2877,1.763,.8351;-1.4287,1.6328,-.6664;-.0733,1.2652,2.0047;-.8647,1.4102,1.4389;-.729,-2.1598,-.1698;-.208,-1.8886,.6563;-.2581,1.6896,2.8517;-.2116,-1.7487,-.9669;1.8832,1.8675,.0669;2.3069,.991,-.0234;-3.0027,-1.0022,.0111;-2.7637,-.0441,.0095;-2.0458,1.5312,.096;-2.6244,2.3039,.0846;.7424,-1.3124,1.7929;.433,-.3943,1.9897;.7477,-1.7933,2.6302;-.0799,1.5546,-1.7965;.6745,1.7738,-1.1937;-.0406,2.1875,-2.5246;.6697,-1.1053,-2.017;1.5086,-1.0496,-1.5117;.3654,-.1728,-2.0775;-3.5429,-1.1412,-.7776; 0.8128758 0.6797820 0.6162493 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= 1.04D-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= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.783136417024 -688.799720685166 -0.016584268143 -688.799780688981 -0.000060003814 -688.799791681075 -0.000010992094 -688.799797050121 -0.000005369046 -688.799797098994 -0.000000048874 -688.799797113831 -0.000000014837 -688.799797113984 -0.000000000153 -688.799797114035 -0.000000000050 -688.799797114 9 6.863026968318e+02 -2.890695091029e+03 8.769385185345e+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. PT2382.800S Tue Aug 1 13:24:03 2023 -19.17543 -19.14322 -19.13816 -19.13759 -19.13636 -19.13579 -19.13430 -19.13033 -19.11908 -1.08012 -1.03682 -1.03307 -1.02893 -1.02230 -1.01703 -1.01362 -1.01183 -0.99896 -0.57725 -0.56862 -0.55673 -0.55360 -0.54592 -0.54438 -0.54176 -0.53559 -0.53155 -0.52498 -0.45114 -0.43878 -0.42813 -0.41696 -0.41489 -0.40264 -0.40081 -0.39689 -0.37857 -0.34663 -0.34036 -0.33765 -0.33529 -0.33459 -0.33212 -0.32946 -0.32198 -0.00081 0.03346 0.04219 0.04658 0.06731 0.07630 0.08504 0.09982 0.10242 0.10838 0.12414 0.12859 0.13596 0.13838 0.14135 0.14711 0.15084 0.16150 0.17172 0.17402 0.18019 0.19065 0.19686 0.20270 0.20911 0.21217 0.22153 0.22874 0.23097 0.23802 0.24363 0.24933 0.25283 0.25534 0.26032 0.26306 0.26962 0.27173 0.27603 0.27756 0.28132 0.29166 0.29782 0.30283 0.30986 0.32791 0.34689 0.35671 0.40737 0.41633 0.43014 0.43552 0.44854 0.45913 0.46210 0.48281 0.48728 0.49761 0.50006 0.50289 0.51221 0.51654 0.51730 0.52830 0.53830 0.54582 0.55103 0.55787 0.56178 0.56900 0.57961 0.58534 0.59583 0.61409 0.63582 0.64013 0.64687 0.65746 0.67126 0.67829 0.68867 0.69329 0.70499 0.71770 0.72574 0.73874 0.75323 0.78459 0.78931 0.81049 0.83211 0.83855 0.84476 0.84860 0.85084 0.85746 0.87181 0.87697 0.87983 0.88214 0.88965 0.89702 0.90203 0.90632 0.91536 0.91667 0.92002 0.93161 0.93523 0.94637 0.95067 0.95813 0.97275 0.98474 0.98644 0.99091 0.99643 1.00744 1.01894 1.02488 1.03043 1.04141 1.05310 1.05888 1.07048 1.07831 1.09031 1.09785 1.10146 1.10815 1.11874 1.12201 1.13342 1.14129 1.15428 1.16216 1.17671 1.19119 1.19852 1.20391 1.21935 1.22540 1.23476 1.24252 1.24898 1.26104 1.27030 1.27977 1.28541 1.29175 1.30523 1.30785 1.33018 1.33778 1.34918 1.35481 1.37724 1.38079 1.39503 1.41443 1.41850 1.42810 1.44026 1.46287 1.47749 1.49741 1.50178 1.51035 1.51650 1.52623 1.54244 1.54841 1.56278 1.57474 1.58156 1.59604 1.60672 1.62408 1.63576 1.64626 1.67633 1.69804 1.71814 1.73083 1.74305 1.75392 1.77050 1.77651 1.78680 1.81570 1.84058 1.86461 1.90704 1.92309 1.93682 1.96613 1.99819 2.05810 2.07496 2.09988 2.13095 2.18776 2.19757 2.21708 2.22825 2.26335 2.27856 2.29701 2.30952 2.33211 2.34052 2.42733 2.71038 2.71988 2.72438 2.74045 2.75530 2.77659 2.78206 2.79108 2.79681 2.80799 2.84433 2.84971 2.88748 2.92111 2.95335 2.97778 2.99328 3.01794 3.05300 3.07649 3.10545 3.14641 3.15803 3.17795 3.18947 3.20846 3.22805 3.23015 3.24786 3.26156 3.27051 3.30092 3.30615 3.33027 3.34226 3.35414 3.35790 3.37258 3.37819 3.38654 3.40078 3.40179 3.41880 3.42468 3.43107 3.44110 3.45407 3.45516 3.46181 3.46794 3.48307 3.49198 3.50276 3.51393 3.52749 3.53529 3.53741 3.54470 3.56017 3.56680 3.57747 3.60580 3.61075 3.62834 3.78541 3.80140 3.80743 3.83817 3.84983 3.89618 3.92513 3.93437 3.97777 4.00664 4.01261 4.03174 4.04280 4.05271 4.06487 4.08601 4.11490 4.13727 4.14232 4.14761 4.15944 4.17337 4.17660 4.20265 4.21034 4.21971 4.24181 4.26638 4.31760 4.33907 4.35344 4.35605 4.37593 4.38681 4.40410 4.41488 4.42739 4.43935 4.61489 4.62884 4.64000 4.64441 4.65565 4.66245 4.69095 4.73199 4.76255 4.82347 4.82987 4.83576 4.85969 4.87177 4.87454 4.88213 4.89574 4.90516 4.91926 5.03557 5.04169 5.08650 5.10902 5.13946 5.15763 5.15995 5.17508 5.19198 5.19897 5.20604 5.21936 5.23285 5.24489 5.26211 5.27392 5.28140 5.28752 5.29386 5.30277 5.31333 5.32170 5.32637 5.34670 5.35167 5.35561 5.37283 5.38313 5.39858 5.41280 5.41593 5.42331 5.43095 5.43896 5.45007 5.46005 5.46793 5.47369 5.48941 5.52264 5.53328 5.54368 5.55906 5.57238 5.57647 5.57935 5.58454 5.59769 5.59898 5.60214 5.61920 5.62267 5.63294 5.65237 5.66146 5.68250 5.71128 5.73097 5.73547 5.75638 5.77157 5.77770 5.78616 5.78934 5.80394 5.84306 5.85947 5.90081 5.90804 5.94038 5.96651 6.72957 6.78539 6.93846 6.94300 6.96614 6.97188 6.98249 6.98790 6.99535 7.00040 7.01341 7.02650 7.04526 7.05517 7.07543 7.09195 7.10725 7.13134 7.19052 14.35808 14.37171 14.37550 14.38017 14.38587 14.39054 14.39499 14.40047 14.40221 14.40620 14.41855 14.42179 14.42888 14.43191 14.43528 14.44476 14.45430 14.45516 14.46993 14.47925 14.48106 14.48874 14.49456 14.50297 14.50865 14.51000 14.51521 14.66476 14.66643 14.67392 14.67654 14.68002 14.68684 14.69706 14.70612 14.84481 14.89297 15.03978 15.04205 15.04632 15.05043 15.05939 15.06080 15.07153 15.08532 49.99061 50.01655 50.02363 50.03269 50.04341 50.06450 50.07695 50.08078 50.10920 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 -0.692741 0.387905 0.328230 0.625667 0.396436 0.445482 -0.737854 0.432703 -0.851281 0.572928 0.315728 0.612711 -0.806021 0.390712 -0.830615 0.499288 -0.728350 0.305022 -0.773873 0.473847 0.328038 -0.776125 0.478266 0.309927 -0.825045 0.388907 0.424954 0.305153 1.00000 -2.7715 1.2146 3.4016 4.5527 -38.2058 -47.3662 -39.5528 -17.5359 8.5477 -8.1592 3.5025 -5.6579 2.1554 -17.5359 8.5477 -8.1592 -4.2528 21.3020 53.7315 -26.9561 -19.5312 -20.0986 -5.6498 25.5059 9.7896 -18.5940 -770.4446 -791.2038 -472.9584 -154.0182 89.4835 -117.1969 -56.4475 28.9970 -72.9758 -267.1130 -277.8910 -147.0011 21.2338 15.9674 -10.5091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF4 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7997971 RMSD=3.686e-09 Dipole=0.5214164,-0.7284868,1.5510463 Quadrupole=6.3565389,-4.0445946,-2.3119443,-13.686599,-6.46174,0.743091 PG=C01 [X(H19O9)] 0 -2.4544667041 1.0110876862 -0.9665154158 0 -2.2441904583 1.1687776243 -0.0237267074 0 -3.3068966095 1.4325740432 -1.1306738203 0 1.6045964916 1.5928648636 0.7467101611 0 -1.5329030892 -1.7741659671 0.0474479852 0 1.5453007319 -1.6282303541 -0.3448019103 0 -0.6836768445 -1.5340470702 1.6873437602 0 0.2570858262 -1.6549122903 1.4271489339 0 0.7685618007 2.101086932 0.4359725912 0 -0.021230175 1.7566686926 0.9698581785 0 -0.8260970518 -2.0809931965 2.4697712205 0 0.5707899885 1.83823036 -0.5458374418 0 -1.8094458037 -1.7325051446 -0.8893085517 0 -2.1583041302 -0.8249514605 -0.9915787114 0 2.8032768783 0.7765279844 1.2409733187 0 2.567209583 -0.1538750982 1.0091371379 0 1.8440647201 -1.6733924947 0.5938602672 0 2.3756533695 -2.4753260899 0.6734947825 0 -1.3284351917 1.0982450909 1.5901229211 0 -1.1254492399 0.1429816848 1.7433164333 0 -1.6311309456 1.4605025951 2.4324963841 0 0.7015650102 -1.3052824107 -1.8568598881 0 -0.223534245 -1.5518886183 -1.6044123263 0 0.9207202188 -1.8294042941 -2.637559847 0 0.1227865731 1.4051070287 -1.9260463338 0 -0.843228448 1.339082614 -1.7689513326 0 0.4144926522 0.4706995184 -2.0139873805 0 3.5954272443 0.9837651794 0.728473131