Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF73 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.335,.718,-3.2634;-2.8088,.1208,-3.8464;-2.9003,1.4841,-3.1414;1.0949,1.6665,.348;2.513,.2944,-1.6481;-3.0152,-1.3593,2.5225;1.572,-1.1091,1.8023;.9199,-1.5813,1.2423;.1059,1.7638,.3627;-.2541,1.371,1.345;2.0602,-1.7772,2.2896;-.2292,1.1652,-.3839;1.9937,-.0471,-2.3888;2.3293,.3726,-3.1837;2.6201,.9059,.3137;3.3824,1.359,.684;-2.4561,-.8948,1.8963;-1.9848,-1.557,1.3682;-.5913,.8232,2.4784;-1.3834,.2253,2.3598;.1369,.2449,2.7482;-.4681,-2.0687,.2192;-.5411,-1.3845,-.4865;-.4345,-2.9208,-.2233;-.4781,.0421,-1.4635;.38,.0022,-1.9588;-1.1918,.2499,-2.1113;2.4401,.1207,.877; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228809/Gau-22363.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228809/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF73 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.9597 0.9598 1.6892 0.9938 1.7047 0.9669 0.9594 0.9808 0.9602 1.7669 1.7919 1.1175 1.0139 1.3032 1.5776 0.9595 1.6707 0.961 0.9829 0.9693 1.6186 0.9995 0.9683 0.9856 0.9607 1.7303 0.9916 0.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 12 12 12 23 23 26 13 7 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 26 28 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 23 26 27 26 27 27 25 15 106.4475 125.171 122.213 159.1123 107.018 111.2696 120.017 107.4101 105.0831 109.4671 107.0001 108.1311 122.5584 119.445 100.4324 107.525 107.9497 122.2908 107.855 110.6955 107.3898 105.7719 106.0993 118.4988 106.7736 101.9032 103.5353 114.4433 106.2804 121.2244 107.8592 164.9191 161.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 9 17 22 1 7 9 9 17 22 1 8 10 12 20 23 27 8 10 12 20 23 27 22 19 25 19 25 25 22 19 25 19 25 25 4 7 5 1 10 6 4 7 5 1 10 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6046 170.3022 171.9605 167.9895 183.732 187.279 180.1237 171.8556 191.0311 174.5416 183.4718 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 2 2 2 3 3 3 15 15 9 9 11 11 28 28 8 11 4 4 12 12 4 4 4 10 10 10 5 5 14 4 16 6 6 18 18 8 8 8 24 24 24 12 23 27 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 9 9 15 15 22 22 22 22 28 28 19 19 19 19 25 25 25 25 25 25 14 26 26 28 28 19 19 19 19 25 25 25 25 25 25 26 26 26 12 23 26 12 23 26 10 12 16 28 23 24 23 24 15 15 20 21 20 21 23 26 27 23 26 27 26 25 25 7 7 10 21 10 21 12 26 27 12 26 27 13 13 13 -162.1307 -38.0476 85.1819 -11.5963 112.4867 -124.2838 67.4491 -49.0535 -153.6411 -36.5415 -153.3948 -33.0803 -16.3928 103.9218 57.1213 -176.891 -134.7681 -20.9323 -22.6874 91.1483 86.4826 -22.1323 -139.72 -25.1786 -133.7935 108.6188 -125.542 -19.802 -144.8381 12.813 138.427 -169.2513 78.6558 66.6116 -45.4814 -42.3029 64.1491 -169.4016 -168.7181 -62.2661 64.1833 44.2222 -62.7147 165.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 616.2069406839 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= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 68 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00131 0.00176 0.00186 0.00266 0.00282 0.00384 0.00483 0.00603 0.00654 0.00849 0.00955 0.00984 0.01120 0.01246 0.01799 0.01948 0.02295 0.02415 0.02619 0.02666 0.03002 0.03516 0.03779 0.04083 0.04312 0.04466 0.04632 0.05038 0.05362 0.06068 0.06224 0.06821 0.07269 0.07396 0.07682 0.08003 0.08382 0.09209 0.09623 0.10030 0.10391 0.10725 0.11589 0.12290 0.13331 0.13887 0.14774 0.15281 0.15379 0.15651 0.16203 0.17407 0.19182 0.20735 0.27696 0.31365 0.36142 0.43076 0.46587 0.47771 0.48779 0.49587 0.50171 0.50621 0.51435 0.53099 0.54679 0.55191 0.55483 0.55529 0.55561 0.55593 0.55672 0.57261 0.59602 0.69940 2.38992 -3.72098236e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 1.81975 1.82022 3.30570 1.84795 3.58431 1.83844 1.81774 1.86496 1.82256 3.59283 3.38686 2.48409 1.87302 2.11728 3.27179 1.81753 3.27265 1.82182 1.84678 1.84221 2.99541 1.90540 1.86484 1.87883 1.82175 3.20561 1.86235 1.85567 1.85858 2.23921 2.17954 2.64053 1.87169 1.94846 2.06919 1.88502 1.83856 1.92924 1.88403 1.96534 2.29895 2.15074 1.78172 1.87282 1.91434 2.30193 1.93938 1.90417 1.83439 1.84591 1.88477 2.04985 1.86185 1.76959 1.78000 2.01890 1.86734 2.10411 1.89238 2.76428 2.74592 2.89924 3.02882 2.95975 2.96160 2.93634 3.12639 3.34748 3.14488 2.95407 3.38591 3.07748 3.18676 -3.06946 -0.94746 1.23491 0.19828 2.32027 -1.78055 0.92983 -1.13215 -2.55190 -0.45298 -2.72254 -0.58943 -0.30940 1.82371 0.96118 -3.13384 -2.51881 -0.57008 -0.54466 1.40407 1.62713 -0.27128 -2.33737 -0.32778 -2.22619 1.99091 -2.55010 -0.48005 -3.00951 0.34046 2.62368 -2.51934 1.87546 1.24393 -0.64446 -0.75810 1.07226 -2.98583 -2.97444 -1.14408 1.08102 0.85655 -0.99386 2.99490 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00008 0.00002 -0.00015 -0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00008 0.00004 -0.00002 -0.00004 0.00022 -0.00000 -0.00010 0.00000 -0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00002 0.00000 -0.00014 0.00000 -0.00000 0.00003 -0.00012 0.00002 -0.00014 0.00004 -0.00015 0.00005 0.00006 0.00005 -0.00005 0.00007 0.00020 0.00000 0.00015 0.00007 -0.00001 0.00002 -0.00003 -0.00005 0.00009 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00010 0.00018 0.00001 -0.00010 0.00001 -0.00007 0.00010 -0.00003 0.00004 0.00008 0.00000 0.00006 -0.00009 0.00001 0.00000 -0.00007 -0.00001 0.00014 -0.00008 -0.00104 -0.00099 -0.00107 -0.00033 -0.00028 -0.00036 0.00007 0.00008 -0.00010 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00070 0.00066 -0.00006 0.00002 0.00001 0.00009 -0.00006 -0.00005 -0.00011 -0.00013 -0.00012 -0.00018 -0.00060 0.00002 -0.00056 -0.00062 -0.00041 -0.00024 -0.00029 -0.00009 -0.00013 0.00010 0.00001 -0.00006 0.00008 -0.00001 -0.00008 0.00000 0.00005 0.00016 0.00000 0.00000 0.00010 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00014 0.00006 0.00010 -0.00001 -0.00009 0.00007 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00013 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00012 -0.00003 0.00002 -0.00002 -0.00004 0.00005 -0.00000 -0.00007 0.00001 0.00002 -0.00001 0.00005 0.00006 0.00004 0.00010 -0.00001 0.00017 -0.00002 -0.00001 -0.00007 -0.00005 -0.00000 0.00014 -0.00004 0.00003 -0.00001 0.00011 -0.00010 -0.00004 -0.00006 0.00001 0.00011 -0.00007 -0.00004 0.00005 0.00003 0.00019 -0.00013 0.00001 -0.00005 -0.00023 -0.00003 0.00001 -0.00017 0.00003 -0.00021 -0.00019 0.00022 0.00021 -0.00010 0.00001 -0.00001 0.00010 -0.00018 -0.00015 -0.00012 -0.00008 -0.00012 -0.00009 0.00005 -0.00006 -0.00005 0.00009 -0.00002 -0.00001 -0.00001 0.00026 0.00027 0.00007 0.00001 0.00010 0.00001 -0.00004 -0.00013 -0.00003 -0.00007 0.00003 -0.00006 -0.00011 -0.00000 -0.00005 0.00000 -0.00006 0.00000 0.00000 0.00017 0.00001 -0.00013 -0.00000 0.00000 0.00001 0.00000 0.00019 -0.00002 0.00014 -0.00004 -0.00014 0.00029 0.00000 -0.00013 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00027 0.00001 -0.00001 0.00006 -0.00014 -0.00000 -0.00016 0.00000 -0.00017 0.00017 0.00003 0.00007 -0.00007 0.00002 0.00024 -0.00000 0.00009 0.00008 0.00000 0.00001 0.00002 0.00001 0.00013 0.00010 0.00002 0.00017 -0.00005 0.00000 -0.00008 -0.00014 0.00018 0.00014 -0.00014 0.00004 -0.00008 0.00021 -0.00013 0.00000 0.00002 0.00002 0.00017 -0.00015 -0.00002 0.00005 -0.00004 0.00018 0.00002 -0.00007 -0.00108 -0.00123 -0.00110 -0.00031 -0.00046 -0.00033 -0.00014 -0.00011 0.00012 0.00025 -0.00009 0.00001 -0.00003 0.00007 0.00052 0.00051 -0.00018 -0.00006 -0.00011 0.00000 -0.00001 -0.00011 -0.00016 -0.00004 -0.00014 -0.00019 -0.00061 0.00028 -0.00029 -0.00055 -0.00040 -0.00014 -0.00027 -0.00013 -0.00026 0.00008 -0.00006 -0.00003 0.00002 -0.00012 -0.00009 -0.00005 0.00005 0.00010 1.81975 1.82022 3.30587 1.84796 3.58419 1.83844 1.81775 1.86497 1.82256 3.59302 3.38683 2.48423 1.87299 2.11714 3.27208 1.81754 3.27251 1.82182 1.84677 1.84221 2.99540 1.90538 1.86483 1.87886 1.82175 3.20535 1.86236 1.85566 1.85864 2.23907 2.17954 2.64037 1.87169 1.94829 2.06936 1.88505 1.83863 1.92917 1.88406 1.96558 2.29895 2.15083 1.78180 1.87283 1.91435 2.30196 1.93938 1.90431 1.83450 1.84593 1.88494 2.04980 1.86185 1.76952 1.77985 2.01908 1.86748 2.10396 1.89242 2.76420 2.74613 2.89912 3.02882 2.95977 2.96162 2.93651 3.12623 3.34746 3.14493 2.95403 3.38609 3.07750 3.18669 -3.07054 -0.94868 1.23381 0.19796 2.31982 -1.78088 0.92969 -1.13226 -2.55178 -0.45272 -2.72263 -0.58941 -0.30943 1.82378 0.96170 -3.13333 -2.51899 -0.57014 -0.54477 1.40407 1.62712 -0.27139 -2.33753 -0.32782 -2.22633 1.99072 -2.55071 -0.47977 -3.00980 0.33991 2.62329 -2.51948 1.87519 1.24380 -0.64472 -0.75802 1.07220 -2.98585 -2.97442 -1.14419 1.08094 0.85650 -0.99381 2.99500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001456 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.848565e-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 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.963 0.9632 1.7493 0.9779 1.8967 0.9729 0.9619 0.9869 0.9645 1.9012 1.7922 1.3145 0.9912 1.1204 1.7314 0.9618 1.7318 0.9641 0.9773 0.9749 1.5851 1.0083 0.9868 0.9942 0.964 1.6963 0.9855 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 12 12 12 23 23 26 13 7 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 26 28 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 23 26 27 26 27 27 25 15 106.4888 128.297 124.8786 151.2912 107.2397 111.6385 118.5559 108.0038 105.3416 110.537 107.9472 112.6054 131.7201 123.2282 102.0851 107.3049 109.6834 131.8911 111.1182 109.1011 105.103 105.7629 107.9896 117.4475 106.6759 101.3903 101.9863 115.6745 106.9906 120.5563 108.4256 158.3818 157.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 9 9 17 22 1 7 9 9 17 22 8 10 12 20 23 27 8 10 12 20 23 22 19 25 19 25 25 22 19 25 19 25 4 7 5 1 10 6 4 7 5 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5386 169.5814 169.6873 168.2398 179.1289 191.7965 180.1881 169.2557 193.9984 176.3268 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 2 2 2 3 3 3 15 15 9 9 11 11 28 28 8 11 4 4 12 12 4 4 4 10 10 10 5 5 14 4 16 6 6 18 18 8 8 8 24 24 24 12 23 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 9 9 15 15 22 22 22 22 28 28 19 19 19 19 25 25 25 25 25 25 14 26 26 28 28 19 19 19 19 25 25 25 25 25 25 26 26 12 23 26 12 23 26 10 12 16 28 23 24 23 24 15 15 20 21 20 21 23 26 27 23 26 27 26 25 25 7 7 10 21 10 21 12 26 27 12 26 27 13 13 -175.867 -54.2854 70.755 11.3603 132.9419 -102.0177 53.2752 -64.8673 -146.2132 -25.9536 -155.99 -33.7718 -17.7272 104.491 55.0718 -179.5557 -144.317 -32.6632 -31.2065 80.4473 93.2277 -15.5432 -133.9212 -18.7804 -127.5513 114.0707 -146.1099 -27.5047 -172.4321 19.5069 150.326 -144.3473 107.4559 71.2719 -36.9249 -43.4359 61.4359 -171.0753 -170.4226 -65.5508 61.938 49.0764 -56.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257694877 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:-2.335,.718,-3.2634;-2.8088,.1208,-3.8464;-2.9003,1.4841,-3.1414;1.0949,1.6665,.348;2.513,.2944,-1.6481;-3.0152,-1.3593,2.5225;1.572,-1.1091,1.8023;.9199,-1.5813,1.2423;.1059,1.7638,.3627;-.2541,1.371,1.345;2.0601,-1.7772,2.2896;-.2292,1.1652,-.3839;1.9937,-.0471,-2.3888;2.3293,.3726,-3.1837;2.6201,.9059,.3137;3.3824,1.359,.684;-2.4561,-.8948,1.8963;-1.9848,-1.557,1.3682;-.5913,.8232,2.4784;-1.3834,.2253,2.3599;.1369,.2448,2.7482;-.4681,-2.0687,.2192;-.5411,-1.3845,-.4865;-.4345,-2.9208,-.2233;-.4781,.0421,-1.4635;.38,.0022,-1.9589;-1.1918,.2499,-2.1113;2.4401,.1207,.877; 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0.7453453 0.6271211 0.4583818 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= 2.09D-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 4.12661589e-01 9.31249753e-02 1.04667640e+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 0.002235377 -0.000775893 0.001634861 -0.001686590 -0.002311549 -0.002658473 -0.002205590 0.003484174 0.000010665 -0.000637537 0.000525824 -0.000193666 0.002765686 0.001685458 0.003590057 -0.003131019 -0.001525403 0.001697469 -0.001092892 0.004580458 -0.000066899 -0.001827748 -0.002298531 -0.000829737 0.000272473 0.001432975 -0.001471059 0.000513964 0.000500210 -0.001039225 0.001822107 -0.002384362 0.001944161 0.000325838 0.000709209 0.000950889 -0.002366551 -0.001336063 0.001171914 0.001850013 0.000649460 -0.003473633 -0.001956064 -0.000032104 -0.003515242 0.003073595 0.001204990 0.000573601 0.000532198 0.002331171 -0.000289498 0.001943706 -0.003198178 -0.002351516 -0.001418740 0.000075027 0.001538435 0.000843135 0.000866078 0.000919227 0.002025334 -0.001771658 0.000640055 -0.000876262 0.002254699 0.003782484 -0.000383868 0.000814163 -0.002301640 -0.000056408 -0.002981231 -0.001288339 -0.000586322 -0.000646373 0.000136347 -0.000587042 -0.000119015 -0.000904552 0.000139840 -0.000250601 -0.000154438 0.000469366 -0.001482938 0.001947753 0.004580458 0.001786764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659422583629 -688.659423231929 -0.000000648299 -688.659423234673 -0.000000002744 -688.659423239156 -0.000000004484 -688.659423239356 -0.000000000200 -688.659423239385 -0.000000000029 -688.659423239 6 6.864455018561e+02 -2.844577593649e+03 8.550666586406e+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) PT48993.100S Tue Aug 1 13:38:37 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 -0.620650 0.311001 0.303682 0.361100 0.341953 0.318698 -0.698295 0.374094 -0.540624 0.483539 0.331987 0.401139 -0.614756 0.303537 -0.695839 0.329588 -0.629961 0.336517 -0.577292 0.425580 0.294581 -0.684009 0.376964 0.320447 -0.911676 0.440189 0.539655 0.378853 1.00000 -19.30688 -19.28973 -19.28016 -19.27654 -19.27537 -19.27103 -19.26793 -19.25745 -19.25335 -1.21596 -1.17889 -1.17271 -1.16698 -1.16225 -1.15765 -1.15318 -1.14569 -1.13324 -0.71702 -0.70829 -0.70102 -0.69390 -0.69055 -0.68678 -0.68053 -0.67858 -0.67725 -0.66621 -0.59095 -0.57680 -0.56461 -0.55481 -0.54874 -0.53766 -0.52246 -0.52217 -0.50500 -0.48747 -0.47855 -0.47670 -0.46922 -0.46584 -0.46349 -0.45877 -0.44695 -0.13538 -0.10353 -0.09987 -0.08223 -0.07699 -0.06202 -0.04853 -0.02534 -0.02047 -0.01429 -0.00904 -0.00624 -0.00319 0.00226 0.01153 0.01556 0.02215 0.03492 0.03992 0.04711 0.05059 0.05942 0.06343 0.06681 0.07408 0.07782 0.08893 0.09530 0.09893 0.10635 0.11045 0.11511 0.11824 0.12168 0.12608 0.13117 0.13391 0.13837 0.14956 0.15608 0.15941 0.17025 0.17287 0.18250 0.18992 0.19951 0.22053 0.22898 0.24682 0.26076 0.28808 0.31199 0.32368 0.34224 0.36736 0.37101 0.37406 0.39417 0.39896 0.40283 0.40417 0.41280 0.42061 0.42478 0.44346 0.45800 0.46177 0.48664 0.48916 0.49162 0.50751 0.52510 0.53744 0.56947 0.75940 0.76919 0.78733 0.79760 0.80417 0.81534 0.83541 0.84706 0.84964 0.85845 0.86991 0.87380 0.88550 0.90210 0.90684 0.91580 0.92587 0.92955 0.93172 0.94045 0.94666 0.96449 0.96903 0.97696 1.00581 1.01822 1.02519 1.04192 1.09794 1.11230 1.12483 1.13029 1.14241 1.14916 1.15185 1.17914 1.19085 1.19293 1.22203 1.23717 1.24751 1.25419 1.26523 1.28889 1.29965 1.30322 1.32646 1.33695 1.35764 1.36525 1.38378 1.39047 1.40463 1.41065 1.43617 1.45236 1.45979 1.47124 1.48043 1.49181 1.51866 1.54368 1.55361 1.55636 1.58136 1.58947 1.61808 1.63273 1.66011 1.70096 1.72952 1.75481 1.76009 1.84968 1.87788 1.88896 1.89096 1.90305 1.91469 1.95204 2.02630 2.04465 2.08616 2.10083 2.11608 2.13351 2.15173 2.17028 2.18956 2.21908 2.22596 2.24963 2.27773 2.29541 2.32762 2.33148 2.37778 2.39083 2.41495 2.43902 2.48124 2.48974 2.51455 2.54268 2.57433 2.61340 2.63174 2.64114 2.67233 2.69079 2.73767 2.78334 2.91158 2.93991 2.94263 2.94611 2.96657 2.97250 2.98363 2.98910 3.00047 3.00381 3.00563 3.02786 3.03192 3.04397 3.05663 3.10380 3.14577 3.14888 3.15322 3.16948 3.17529 3.18338 3.19611 3.21203 3.21525 3.23421 3.41392 3.54084 3.55825 3.56089 3.56460 3.57537 3.59200 3.60045 3.61106 3.67399 3.72649 3.74288 3.75052 3.77191 3.78239 3.78463 3.79112 3.80581 3.83780 4.79511 4.82174 4.83306 4.84086 4.87252 4.87751 4.90187 4.93725 5.02698 5.18925 5.23551 5.24683 5.26155 5.29612 5.32306 5.33210 5.36236 5.48530 5.48999 5.49961 5.51097 5.51877 5.53683 5.55088 5.55458 5.58718 5.73112 49.72379 49.73353 49.75122 49.75515 49.75938 49.77589 49.79028 49.80355 49.83374 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 -0.628583 0.309499 0.305124 0.336921 0.359465 0.346220 -0.691594 0.368964 -0.593407 0.471623 0.333299 0.384291 -0.671287 0.330428 -0.678919 0.332639 -0.651620 0.343993 -0.503662 0.427720 0.339136 -0.693453 0.382731 0.323922 -0.902422 0.425709 0.541764 0.351500 1.00000 2.95360483e-01 8.24699797e-02 1.25014710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7507 0.2096 3.1776 3.2718 -12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414 15.8255 4.8663 -20.6918 -6.8957 -5.8528 -4.8414 115.6848 13.6337 34.8123 -14.3879 -15.3666 5.9795 4.8846 -8.6387 5.9397 13.8562 -471.0460 -516.5372 -405.5866 -248.6969 -127.7436 78.8198 -37.4256 -38.0887 -30.6687 -267.9383 -222.2518 -237.6968 25.8476 32.1882 -31.2795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6594232 6.485E-9 9.636E-6 7.4290824,-11.6456807,4.2165982,4.0210561,8.2859496,-7.9464727 C01 [X(H19O9)] 0.1757126 -1.153144 -0.544326 -0.000007224 0.000004448 -0.000003441 0.000002069 -0.000006678 0.000000128 -0.000000769 0.000002812 0.000003126 -0.000000005 0.000000162 -0.000000729 0.000013284 0.000002620 0.000002393 -0.000003980 -0.000006245 -0.000000183 0.000021841 0.000017261 0.000009920 -0.000001785 -0.000012514 0.000002368 0.000001166 -0.000004567 -0.000008689 -0.000002013 0.000003325 0.000010424 -0.000007319 -0.000013470 0.000000984 0.000000904 0.000001990 0.000008538 -0.000023994 -0.000004773 0.000003922 0.000006482 0.000005727 -0.000004625 0.000016549 0.000001909 0.000008987 -0.000002028 0.000004743 -0.000001273 0.000006101 0.000007033 0.000004196 -0.000002651 -0.000006570 -0.000003964 0.000016373 -0.000027225 -0.000019522 0.000016812 0.000012808 0.000005873 -0.000027642 0.000015937 0.000002978 0.000011123 0.000008030 0.000001384 -0.000018545 0.000003776 -0.000006910 0.000000525 -0.000001304 -0.000000774 -0.000002791 -0.000006875 -0.000005045 0.000011186 0.000004180 -0.000004046 -0.000000335 -0.000007981 0.000006949 -0.000023334 0.000001442 -0.000012967 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:-2.5726,.6083,-3.2593;-2.94,.0576,-3.9587;-2.9954,1.4701,-3.3394;1.031,1.8465,.329;2.5165,.3905,-1.496;-3.1043,-1.27,2.3817;1.4956,-1.1126,1.8228;.8914,-1.5994,1.2129;.0577,1.8419,.4229;-.2372,1.2715,1.5699;1.954,-1.7718,2.3573;-.2762,1.2951,-.3334;2.0242,.0113,-2.2445;2.561,.1157,-3.0357;2.7058,.9561,.3212;3.5226,1.3644,.6302;-2.3369,-.8907,1.9429;-1.9479,-1.5471,1.3362;-.4033,.697,2.5174;-1.2478,.1531,2.4296;.3344,.0427,2.554;-.5093,-2.0174,.1759;-.5758,-1.3321,-.5413;-.4972,-2.8761,-.2622;-.5463,.0576,-1.5137;.3099,.0496,-2.0015;-1.268,.2327,-2.1562;2.5305,.1855,.8962; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF73 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5726,.6083,-3.2593;-2.94,.0576,-3.9587;-2.9954,1.4701,-3.3394;1.031,1.8465,.329;2.5165,.3905,-1.496;-3.1043,-1.27,2.3817;1.4956,-1.1126,1.8228;.8914,-1.5994,1.2129;.0577,1.8419,.4229;-.2372,1.2715,1.5699;1.954,-1.7718,2.3573;-.2762,1.2951,-.3334;2.0242,.0113,-2.2445;2.561,.1157,-3.0357;2.7058,.9561,.3212;3.5226,1.3644,.6302;-2.3369,-.8907,1.9429;-1.9479,-1.5471,1.3362;-.4033,.697,2.5174;-1.2478,.1531,2.4296;.3344,.0427,2.554;-.5093,-2.0174,.1759;-.5758,-1.3321,-.5413;-.4972,-2.8761,-.2622;-.5463,.0576,-1.5137;.3099,.0496,-2.0015;-1.268,.2327,-2.1562;2.5305,.1855,.8962; Optimization basicity/ CONF73 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF73/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 1 1 1 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 27 9 15 13 17 8 11 28 22 10 12 19 25 14 26 16 28 18 20 20 21 23 24 25 26 27 0.963 0.9632 1.7493 0.9779 1.8967 0.9729 0.9619 0.9869 0.9645 1.9012 1.7922 1.3145 0.9912 1.1204 1.7314 0.9618 1.7318 0.9641 0.9773 0.9749 1.5851 1.0083 0.9868 0.9942 0.964 1.6963 0.9855 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 8 8 23 12 12 12 23 23 26 13 7 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 26 28 3 27 27 15 11 28 28 10 12 12 14 26 26 16 28 28 18 20 20 20 21 21 23 24 24 23 26 27 26 27 27 25 15 106.4888 128.297 124.8786 151.2912 107.2397 111.6385 118.5559 108.0038 105.3416 110.537 107.9472 112.6054 131.7201 123.2282 102.0851 107.3049 109.6834 131.8911 111.1182 109.1011 105.103 105.7629 107.9896 117.4475 106.6759 101.3903 101.9863 115.6745 106.9906 120.5563 108.4256 158.3818 157.3296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 9 17 22 1 7 9 9 17 22 1 8 10 12 20 23 27 8 10 12 20 23 27 22 19 25 19 25 25 22 19 25 19 25 25 4 7 5 1 10 6 4 7 5 1 10 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.1144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5386 169.5814 169.6873 168.2398 179.1289 191.7965 180.1881 169.2557 193.9984 176.3268 182.5881 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 2 2 2 3 3 3 15 15 9 9 11 11 28 28 8 11 4 4 12 12 4 4 4 10 10 10 5 5 14 4 16 6 6 18 18 8 8 8 24 24 24 12 23 27 1 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 9 9 15 15 22 22 22 22 28 28 19 19 19 19 25 25 25 25 25 25 14 26 26 28 28 19 19 19 19 25 25 25 25 25 25 26 26 26 12 23 26 12 23 26 10 12 16 28 23 24 23 24 15 15 20 21 20 21 23 26 27 23 26 27 26 25 25 7 7 10 21 10 21 12 26 27 12 26 27 13 13 13 -175.867 -54.2854 70.755 11.3603 132.9419 -102.0177 53.2752 -64.8673 -146.2132 -25.9536 -155.99 -33.7718 -17.7272 104.491 55.0718 -179.5557 -144.317 -32.6632 -31.2065 80.4473 93.2277 -15.5432 -133.9212 -18.7804 -127.5513 114.0707 -146.1099 -27.5047 -172.4321 19.5069 150.326 -144.3473 107.4559 71.2719 -36.9249 -43.4359 61.4359 -171.0753 -170.4226 -65.5508 61.938 49.0764 -56.9438 171.5954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00058 0.00072 0.00085 0.00119 0.00123 0.00151 0.00192 0.00313 0.00385 0.00426 0.00500 0.00584 0.00610 0.00647 0.00764 0.00850 0.00953 0.01024 0.01062 0.01202 0.01250 0.01468 0.01523 0.01527 0.01648 0.01789 0.01818 0.01863 0.01883 0.02042 0.02086 0.02269 0.02304 0.02443 0.02675 0.02848 0.03025 0.03741 0.04080 0.04162 0.04794 0.05074 0.06015 0.06448 0.06819 0.06876 0.08177 0.08361 0.09616 0.10174 0.10373 0.11094 0.13681 0.15737 0.18367 0.27291 0.34818 0.38977 0.41145 0.42771 0.43736 0.45930 0.46266 0.47137 0.47350 0.47832 0.48224 0.49431 0.51644 0.53269 0.53333 0.53500 0.53517 0.54017 0.54193 0.54250 1.38398 Angle between quadratic step and forces= 76.51 degrees. 1 2 3 0.00127477 0.00000134 0.00000000 0.00000119 0.00000014 0.00000014 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 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 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 1.81975 1.82022 3.30570 1.84795 3.58431 1.83844 1.81774 1.86496 1.82256 3.59283 3.38686 2.48409 1.87302 2.11728 3.27179 1.81753 3.27265 1.82182 1.84678 1.84221 2.99541 1.90540 1.86484 1.87883 1.82175 3.20561 1.86235 1.85567 1.85858 2.23921 2.17954 2.64053 1.87169 1.94846 2.06919 1.88502 1.83856 1.92924 1.88403 1.96534 2.29895 2.15074 1.78172 1.87282 1.91434 2.30193 1.93938 1.90417 1.83439 1.84591 1.88477 2.04985 1.86185 1.76959 1.78000 2.01890 1.86734 2.10411 1.89238 2.76428 2.74592 2.89924 3.02882 2.95975 2.96160 2.93634 3.12639 3.34748 3.14488 2.95407 3.38591 3.07748 3.18676 -3.06946 -0.94746 1.23491 0.19828 2.32027 -1.78055 0.92983 -1.13215 -2.55190 -0.45298 -2.72254 -0.58943 -0.30940 1.82371 0.96118 -3.13384 -2.51881 -0.57008 -0.54466 1.40407 1.62713 -0.27128 -2.33737 -0.32778 -2.22619 1.99091 -2.55010 -0.48005 -3.00951 0.34046 2.62368 -2.51934 1.87546 1.24393 -0.64446 -0.75810 1.07226 -2.98583 -2.97444 -1.14408 1.08102 0.85655 -0.99386 2.99490 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00025 0.00001 -0.00019 0.00002 0.00001 0.00002 0.00001 -0.00041 0.00001 -0.00003 -0.00004 -0.00002 0.00038 0.00002 -0.00018 -0.00001 0.00001 0.00000 0.00031 -0.00011 -0.00007 0.00005 0.00000 -0.00045 0.00003 -0.00002 0.00004 -0.00033 0.00012 -0.00007 -0.00008 -0.00038 0.00083 -0.00009 0.00009 0.00006 -0.00007 0.00065 -0.00009 0.00008 -0.00012 0.00003 -0.00001 0.00058 0.00017 0.00007 0.00024 -0.00001 0.00062 -0.00012 -0.00002 -0.00021 -0.00058 0.00041 0.00079 -0.00051 0.00011 0.00012 0.00103 -0.00020 0.00004 -0.00020 -0.00012 0.00008 -0.00038 -0.00024 0.00004 -0.00004 0.00039 -0.00013 -0.00029 -0.00310 -0.00363 -0.00287 -0.00137 -0.00190 -0.00114 -0.00108 -0.00116 0.00188 0.00186 -0.00034 0.00003 0.00021 0.00058 0.00134 0.00158 -0.00020 -0.00006 -0.00010 0.00004 0.00003 -0.00062 -0.00052 0.00012 -0.00053 -0.00043 -0.00120 0.00240 0.00136 -0.00206 -0.00202 0.00098 0.00077 -0.00046 -0.00067 -0.00001 -0.00056 -0.00008 -0.00022 -0.00077 -0.00029 -0.00087 -0.00066 -0.00065 0.00000 0.00000 0.00025 0.00001 -0.00019 0.00002 0.00001 0.00002 0.00001 -0.00041 0.00001 -0.00003 -0.00004 -0.00002 0.00038 0.00002 -0.00018 -0.00001 0.00001 0.00000 0.00031 -0.00011 -0.00007 0.00005 0.00000 -0.00045 0.00003 -0.00002 0.00004 -0.00033 0.00012 -0.00007 -0.00008 -0.00038 0.00083 -0.00009 0.00009 0.00006 -0.00007 0.00065 -0.00009 0.00008 -0.00012 0.00003 -0.00001 0.00058 0.00017 0.00007 0.00024 -0.00001 0.00062 -0.00012 -0.00002 -0.00021 -0.00058 0.00041 0.00079 -0.00051 0.00011 0.00012 0.00103 -0.00020 0.00004 -0.00020 -0.00012 0.00008 -0.00038 -0.00024 0.00004 -0.00004 0.00039 -0.00013 -0.00029 -0.00310 -0.00363 -0.00287 -0.00137 -0.00190 -0.00114 -0.00108 -0.00116 0.00187 0.00186 -0.00034 0.00003 0.00021 0.00058 0.00134 0.00158 -0.00020 -0.00006 -0.00010 0.00004 0.00003 -0.00062 -0.00052 0.00012 -0.00053 -0.00043 -0.00120 0.00240 0.00136 -0.00206 -0.00202 0.00098 0.00077 -0.00046 -0.00067 -0.00001 -0.00056 -0.00008 -0.00022 -0.00077 -0.00029 -0.00087 -0.00066 -0.00065 1.81976 1.82023 3.30595 1.84795 3.58413 1.83845 1.81775 1.86499 1.82257 3.59242 3.38687 2.48406 1.87298 2.11725 3.27216 1.81755 3.27247 1.82181 1.84679 1.84221 2.99572 1.90529 1.86477 1.87888 1.82175 3.20516 1.86237 1.85565 1.85862 2.23888 2.17966 2.64046 1.87160 1.94808 2.07002 1.88494 1.83865 1.92930 1.88396 1.96599 2.29886 2.15081 1.78160 1.87285 1.91433 2.30251 1.93955 1.90425 1.83464 1.84590 1.88539 2.04972 1.86183 1.76938 1.77941 2.01931 1.86813 2.10359 1.89249 2.76441 2.74695 2.89905 3.02886 2.95956 2.96148 2.93642 3.12601 3.34724 3.14492 2.95403 3.38630 3.07735 3.18648 -3.07256 -0.95109 1.23204 0.19690 2.31838 -1.78169 0.92874 -1.13331 -2.55003 -0.45112 -2.72288 -0.58940 -0.30919 1.82429 0.96253 -3.13225 -2.51901 -0.57014 -0.54476 1.40411 1.62716 -0.27190 -2.33788 -0.32766 -2.22672 1.99048 -2.55130 -0.47764 -3.00815 0.33840 2.62166 -2.51835 1.87623 1.24347 -0.64513 -0.75811 1.07170 -2.98590 -2.97466 -1.14485 1.08073 0.85568 -0.99451 2.99425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006205 0.001275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.787686e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.4316262030 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) -0.0256162899 0.000000 0.962971 0.000000 0.963221 1.543256 0.000000 5.234053 6.111734 5.459876 0.000000 5.390363 5.995791 5.911379 2.767147 0.000000 5.969259 6.479965 6.344326 5.570189 7.027593 0.000000 6.733532 7.380397 7.313512 3.347187 3.783653 4.636407 0.000000 6.072422 6.646125 6.726945 3.560139 3.733414 4.176168 0.986896 0.000000 4.690296 5.600705 4.859393 0.977892 3.440153 4.849644 3.571672 3.627906 0.000000 5.405132 6.272468 5.634509 1.865171 4.214108 3.916440 2.958141 3.105325 1.314523 0.000000 7.596119 8.196905 8.213230 4.249389 4.454120 5.083161 0.964457 1.571089 4.516242 3.831777 0.000000 3.782392 4.665853 4.057154 1.565741 3.157393 4.685040 3.685861 3.483126 0.991161 1.903817 4.649594 0.000000 4.745175 5.252033 5.340648 3.313161 0.972860 7.024576 4.252738 3.978819 3.785928 4.609936 4.935640 3.254559 0.000000 5.162024 5.578221 5.727095 4.081335 1.564660 7.960139 5.123385 4.876423 4.605223 5.511538 5.745873 4.091814 0.961797 0.000000 6.387707 7.141430 6.794643 1.896737 1.912606 6.554218 2.828206 3.258399 2.794187 3.212421 3.485915 3.071725 2.817850 3.463551 0.000000 7.269923 8.033125 7.632328 2.555595 2.545862 7.343294 3.415687 4.005839 3.503827 3.876577 3.908840 3.919705 3.512850 3.990312 0.964065 0.000000 5.419052 6.007654 5.823186 4.630346 6.084661 0.961908 3.840807 3.384841 3.938517 3.036970 4.399945 3.769078 6.112860 7.056116 5.609730 6.414278 0.000000 5.114176 5.620935 5.662272 4.626530 5.630802 1.583447 3.504736 2.842445 4.042512 3.305401 4.039497 3.695959 5.570177 6.496758 5.380744 6.237122 0.974856 0.000000 6.171196 6.984442 6.451141 2.857922 4.972570 3.344037 2.713517 2.941315 2.431089 1.120414 3.417217 2.915570 5.388725 6.321512 3.815320 4.406825 2.567005 2.969321 0.000000 5.858887 6.609311 6.170059 3.531767 5.443957 2.339653 3.081621 3.021192 2.929759 1.735322 3.736500 3.143631 5.707296 6.661664 4.552003 5.240436 1.585101 2.139245 1.008293 0.000000 6.524280 7.289569 6.917894 2.947863 4.613583 3.684783 1.793791 2.192061 2.802817 1.674914 2.440024 3.206031 5.087461 6.017309 3.382745 3.951307 2.894950 3.036371 0.986833 1.590944 0.000000 4.790909 5.225830 5.540811 4.162434 4.212925 3.486862 2.747847 1.792247 3.908592 3.582500 3.299457 3.359554 4.048781 4.928632 4.381730 5.282011 2.780623 1.907049 3.586328 3.214899 3.257509 0.000000 3.891059 4.381736 4.640683 3.666415 3.666172 3.865403 3.150857 2.302459 3.377184 3.369061 3.872292 2.652395 3.386039 4.261145 4.092463 5.043844 3.076973 2.335331 3.674565 3.388763 3.507083 0.994233 0.000000 5.042929 5.313950 5.882085 4.998763 4.612511 4.045544 3.380609 2.394636 4.799666 4.541645 3.753610 4.177638 4.315557 5.098623 5.028428 5.910788 3.491188 2.534786 4.527867 4.121260 4.140273 0.964026 1.570963 0.000000 2.730648 3.421666 3.365428 3.013919 3.080935 4.845573 4.083033 3.499543 2.701672 3.328309 4.958046 1.731355 2.672776 3.460542 3.840635 4.781252 4.006674 3.558213 4.083939 4.006336 4.162011 2.676140 1.696337 3.189814 0.000000 3.194240 3.793761 3.838287 3.029869 2.289288 5.710602 4.169224 3.659217 3.025534 3.814118 5.001949 2.162761 1.731809 2.478139 3.457913 4.356162 4.842373 4.334434 4.620419 4.698114 4.555653 3.112082 2.196775 3.498065 0.985512 0.000000 1.749301 2.464812 2.432058 3.750465 3.844912 5.120770 5.027911 4.401158 3.316424 4.003169 5.896619 2.331326 3.300794 3.930451 4.738341 5.656389 4.382591 3.978224 4.775470 4.586527 4.978964 3.328254 2.352773 3.720971 0.981977 1.596018 0.000000 6.594572 7.315205 7.079878 2.308431 2.400960 6.006313 1.901242 2.443864 3.013712 3.048480 2.509569 3.258873 3.185989 3.932598 0.977276 1.563647 5.093642 4.821929 3.390748 4.077711 2.755268 3.822539 3.744075 4.458923 3.910299 3.653221 4.873136 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:4.0574,-.9968,-.4032;4.7772,-1.2059,.2014;4.3955,-1.1455,-1.2927;-.4954,1.251,-1.6737;.4158,2.9058,.3482;-1.0896,-3.9572,.2099;-2.3782,.4313,.9695;-1.6391,-.0086,1.4535;-.1973,.338,-1.8574;-1.1916,-.477,-1.5835;-3.1216,.496,1.5806;.5616,.1806,-1.2396;1.2493,2.6423,.7751;1.7706,3.4369,.9232;-1.2511,2.5541,-.5211;-1.8087,3.2759,-.8333;-.9493,-3.0169,.0638;-.6246,-2.602,.884;-2.0553,-1.1048,-1.244;-1.704,-1.9634,-.8491;-2.4547,-.6072,-.4911;-.1884,-.9966,1.8162;.5698,-.6355,1.2841;.1083,-1.0305,2.7328;1.6032,.0706,.139;1.709,1.0173,.3917;2.4938,-.307,-.0297;-1.7939,2.0062,.0791; 0.7453453 0.6271211 0.4583818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.09D-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 -688.659423239391 -688.659423239 1 6.864455048499e+02 -2.844577614132e+03 8.550666761300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.58D+01 1.08D+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= 1.36D+00 1.61D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.28D-02 1.26D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.26D-05 5.81D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.62D-08 2.72D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-11 5.78D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.01D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.264 -1.038 79.261 0.123 -0.645 69.567 89.653 -1.391 89.976 0.573 -1.105 85.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6879.400S Tue Aug 1 13:53:02 2023 -19.30688 -19.28973 -19.28016 -19.27654 -19.27537 -19.27103 -19.26793 -19.25745 -19.25335 -1.21596 -1.17889 -1.17271 -1.16698 -1.16225 -1.15765 -1.15318 -1.14569 -1.13324 -0.71702 -0.70829 -0.70102 -0.69390 -0.69055 -0.68678 -0.68053 -0.67858 -0.67725 -0.66621 -0.59095 -0.57680 -0.56461 -0.55481 -0.54874 -0.53766 -0.52246 -0.52217 -0.50500 -0.48747 -0.47855 -0.47670 -0.46922 -0.46584 -0.46349 -0.45877 -0.44695 -0.13538 -0.10353 -0.09987 -0.08223 -0.07699 -0.06202 -0.04853 -0.02534 -0.02047 -0.01429 -0.00904 -0.00624 -0.00319 0.00226 0.01153 0.01556 0.02215 0.03492 0.03992 0.04711 0.05059 0.05942 0.06343 0.06681 0.07408 0.07782 0.08893 0.09530 0.09893 0.10635 0.11045 0.11511 0.11824 0.12168 0.12608 0.13117 0.13391 0.13837 0.14956 0.15608 0.15941 0.17025 0.17287 0.18250 0.18992 0.19951 0.22053 0.22898 0.24682 0.26076 0.28808 0.31199 0.32368 0.34224 0.36736 0.37101 0.37406 0.39417 0.39896 0.40283 0.40417 0.41280 0.42061 0.42478 0.44346 0.45800 0.46177 0.48664 0.48916 0.49162 0.50751 0.52510 0.53744 0.56947 0.75940 0.76919 0.78733 0.79760 0.80417 0.81534 0.83541 0.84706 0.84964 0.85845 0.86991 0.87380 0.88550 0.90210 0.90684 0.91580 0.92587 0.92955 0.93172 0.94045 0.94666 0.96449 0.96903 0.97696 1.00581 1.01822 1.02519 1.04192 1.09794 1.11230 1.12483 1.13029 1.14241 1.14916 1.15185 1.17914 1.19085 1.19293 1.22203 1.23717 1.24751 1.25419 1.26523 1.28889 1.29965 1.30322 1.32646 1.33695 1.35764 1.36525 1.38378 1.39047 1.40463 1.41065 1.43617 1.45236 1.45979 1.47124 1.48043 1.49181 1.51866 1.54368 1.55361 1.55636 1.58136 1.58947 1.61808 1.63273 1.66011 1.70096 1.72952 1.75481 1.76009 1.84968 1.87788 1.88896 1.89096 1.90305 1.91469 1.95204 2.02630 2.04465 2.08616 2.10083 2.11608 2.13351 2.15173 2.17028 2.18956 2.21908 2.22596 2.24963 2.27773 2.29541 2.32762 2.33148 2.37778 2.39083 2.41495 2.43902 2.48124 2.48974 2.51455 2.54268 2.57433 2.61340 2.63174 2.64114 2.67233 2.69079 2.73767 2.78334 2.91158 2.93991 2.94263 2.94611 2.96657 2.97250 2.98363 2.98910 3.00047 3.00381 3.00563 3.02786 3.03192 3.04397 3.05663 3.10380 3.14577 3.14888 3.15322 3.16948 3.17529 3.18338 3.19611 3.21203 3.21525 3.23421 3.41392 3.54084 3.55825 3.56089 3.56460 3.57537 3.59200 3.60045 3.61106 3.67399 3.72649 3.74288 3.75052 3.77191 3.78239 3.78463 3.79112 3.80581 3.83780 4.79511 4.82174 4.83306 4.84086 4.87252 4.87751 4.90187 4.93725 5.02698 5.18925 5.23551 5.24683 5.26155 5.29612 5.32306 5.33210 5.36236 5.48530 5.48999 5.49961 5.51097 5.51877 5.53683 5.55088 5.55458 5.58718 5.73112 49.72379 49.73353 49.75122 49.75515 49.75938 49.77589 49.79028 49.80355 49.83374 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 -0.628584 0.309499 0.305124 0.336921 0.359465 0.346219 -0.691594 0.368964 -0.593406 0.471623 0.333299 0.384291 -0.671287 0.330428 -0.678919 0.332639 -0.651620 0.343992 -0.503662 0.427720 0.339136 -0.693453 0.382731 0.323922 -0.902422 0.425709 0.541764 0.351500 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 -0.013960 0.010669 0.127805 0.018606 0.005220 0.038592 0.734818 0.013200 0.065051 1.00000 2.95360710e-01 8.24699230e-02 1.25014710e+00 7.82638001e+01 -1.03776292e+00 7.92614887e+01 1.23376330e-01 -6.44718506e-01 6.95674790e+01 -3.1325 -1.3885 -0.0004 0.0008 0.0009 4.5066 30.1153 36.1251 52.7087 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 30.1125 36.1240 52.7084 62.9099 66.3944 77.2758 79.7146 85.4125 100.0167 115.8210 141.3805 164.9684 177.4326 183.4718 187.8754 195.8581 208.8208 216.9090 229.5325 256.9258 261.1736 283.8129 306.4455 315.0867 325.3506 366.1165 377.8674 386.5399 435.9918 473.5573 486.9547 515.1303 541.8558 560.5183 570.8212 627.6100 632.8755 683.5100 687.2786 751.6130 765.7524 816.8997 854.7343 867.0565 898.1467 961.6027 1033.0898 1055.0082 1372.6668 1512.2710 1614.4023 1631.0719 1636.9595 1644.1562 1652.5985 1666.7842 1683.6653 1742.0421 1770.3947 1838.4217 3041.2643 3225.9192 3310.5491 3391.4726 3448.5475 3453.1402 3510.8783 3576.0395 3604.6037 3626.6579 3667.1407 3815.6280 3847.8389 3852.2991 3858.0176 3889.3324 3889.7132 3911.8066 5.3069 4.6172 5.2873 4.3680 6.1312 1.4101 2.7617 5.3893 5.5344 6.0145 4.0594 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF73 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.4316262030 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) -0.0256162899 0.000000 0.962971 0.000000 0.963221 1.543256 0.000000 5.234053 6.111734 5.459876 0.000000 5.390363 5.995791 5.911379 2.767147 0.000000 5.969259 6.479965 6.344326 5.570189 7.027593 0.000000 6.733532 7.380397 7.313512 3.347187 3.783653 4.636407 0.000000 6.072422 6.646125 6.726945 3.560139 3.733414 4.176168 0.986896 0.000000 4.690296 5.600705 4.859393 0.977892 3.440153 4.849644 3.571672 3.627906 0.000000 5.405132 6.272468 5.634509 1.865171 4.214108 3.916440 2.958141 3.105325 1.314523 0.000000 7.596119 8.196905 8.213230 4.249389 4.454120 5.083161 0.964457 1.571089 4.516242 3.831777 0.000000 3.782392 4.665853 4.057154 1.565741 3.157393 4.685040 3.685861 3.483126 0.991161 1.903817 4.649594 0.000000 4.745175 5.252033 5.340648 3.313161 0.972860 7.024576 4.252738 3.978819 3.785928 4.609936 4.935640 3.254559 0.000000 5.162024 5.578221 5.727095 4.081335 1.564660 7.960139 5.123385 4.876423 4.605223 5.511538 5.745873 4.091814 0.961797 0.000000 6.387707 7.141430 6.794643 1.896737 1.912606 6.554218 2.828206 3.258399 2.794187 3.212421 3.485915 3.071725 2.817850 3.463551 0.000000 7.269923 8.033125 7.632328 2.555595 2.545862 7.343294 3.415687 4.005839 3.503827 3.876577 3.908840 3.919705 3.512850 3.990312 0.964065 0.000000 5.419052 6.007654 5.823186 4.630346 6.084661 0.961908 3.840807 3.384841 3.938517 3.036970 4.399945 3.769078 6.112860 7.056116 5.609730 6.414278 0.000000 5.114176 5.620935 5.662272 4.626530 5.630802 1.583447 3.504736 2.842445 4.042512 3.305401 4.039497 3.695959 5.570177 6.496758 5.380744 6.237122 0.974856 0.000000 6.171196 6.984442 6.451141 2.857922 4.972570 3.344037 2.713517 2.941315 2.431089 1.120414 3.417217 2.915570 5.388725 6.321512 3.815320 4.406825 2.567005 2.969321 0.000000 5.858887 6.609311 6.170059 3.531767 5.443957 2.339653 3.081621 3.021192 2.929759 1.735322 3.736500 3.143631 5.707296 6.661664 4.552003 5.240436 1.585101 2.139245 1.008293 0.000000 6.524280 7.289569 6.917894 2.947863 4.613583 3.684783 1.793791 2.192061 2.802817 1.674914 2.440024 3.206031 5.087461 6.017309 3.382745 3.951307 2.894950 3.036371 0.986833 1.590944 0.000000 4.790909 5.225830 5.540811 4.162434 4.212925 3.486862 2.747847 1.792247 3.908592 3.582500 3.299457 3.359554 4.048781 4.928632 4.381730 5.282011 2.780623 1.907049 3.586328 3.214899 3.257509 0.000000 3.891059 4.381736 4.640683 3.666415 3.666172 3.865403 3.150857 2.302459 3.377184 3.369061 3.872292 2.652395 3.386039 4.261145 4.092463 5.043844 3.076973 2.335331 3.674565 3.388763 3.507083 0.994233 0.000000 5.042929 5.313950 5.882085 4.998763 4.612511 4.045544 3.380609 2.394636 4.799666 4.541645 3.753610 4.177638 4.315557 5.098623 5.028428 5.910788 3.491188 2.534786 4.527867 4.121260 4.140273 0.964026 1.570963 0.000000 2.730648 3.421666 3.365428 3.013919 3.080935 4.845573 4.083033 3.499543 2.701672 3.328309 4.958046 1.731355 2.672776 3.460542 3.840635 4.781252 4.006674 3.558213 4.083939 4.006336 4.162011 2.676140 1.696337 3.189814 0.000000 3.194240 3.793761 3.838287 3.029869 2.289288 5.710602 4.169224 3.659217 3.025534 3.814118 5.001949 2.162761 1.731809 2.478139 3.457913 4.356162 4.842373 4.334434 4.620419 4.698114 4.555653 3.112082 2.196775 3.498065 0.985512 0.000000 1.749301 2.464812 2.432058 3.750465 3.844912 5.120770 5.027911 4.401158 3.316424 4.003169 5.896619 2.331326 3.300794 3.930451 4.738341 5.656389 4.382591 3.978224 4.775470 4.586527 4.978964 3.328254 2.352773 3.720971 0.981977 1.596018 0.000000 6.594572 7.315205 7.079878 2.308431 2.400960 6.006313 1.901242 2.443864 3.013712 3.048480 2.509569 3.258873 3.185989 3.932598 0.977276 1.563647 5.093642 4.821929 3.390748 4.077711 2.755268 3.822539 3.744075 4.458923 3.910299 3.653221 4.873136 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:4.0574,-.9968,-.4032;4.7772,-1.2059,.2014;4.3955,-1.1455,-1.2927;-.4954,1.251,-1.6737;.4158,2.9058,.3482;-1.0896,-3.9572,.2099;-2.3782,.4313,.9695;-1.6391,-.0086,1.4535;-.1973,.338,-1.8574;-1.1916,-.477,-1.5835;-3.1216,.496,1.5806;.5616,.1806,-1.2396;1.2493,2.6423,.7751;1.7706,3.4369,.9232;-1.2511,2.5541,-.5211;-1.8087,3.2759,-.8333;-.9493,-3.0169,.0638;-.6246,-2.602,.884;-2.0553,-1.1048,-1.244;-1.704,-1.9634,-.8491;-2.4547,-.6072,-.4911;-.1884,-.9966,1.8162;.5698,-.6355,1.2841;.1083,-1.0305,2.7328;1.6032,.0706,.139;1.709,1.0173,.3917;2.4938,-.307,-.0297;-1.7939,2.0062,.0791; 0.7453453 0.6271211 0.4583818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.09D-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 -688.659423239373 -688.659423239 1 6.864455006975e+02 -2.844577612168e+03 8.550666783181e+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. PT87.700S Tue Aug 1 13:53:14 2023 -19.30688 -19.28973 -19.28016 -19.27654 -19.27538 -19.27103 -19.26793 -19.25745 -19.25335 -1.21596 -1.17889 -1.17271 -1.16698 -1.16225 -1.15765 -1.15318 -1.14569 -1.13324 -0.71702 -0.70829 -0.70102 -0.69390 -0.69055 -0.68678 -0.68053 -0.67858 -0.67725 -0.66621 -0.59095 -0.57680 -0.56461 -0.55481 -0.54874 -0.53766 -0.52246 -0.52217 -0.50500 -0.48747 -0.47855 -0.47670 -0.46922 -0.46584 -0.46349 -0.45877 -0.44695 -0.13538 -0.10353 -0.09987 -0.08223 -0.07699 -0.06202 -0.04853 -0.02534 -0.02047 -0.01429 -0.00904 -0.00624 -0.00319 0.00226 0.01153 0.01556 0.02215 0.03492 0.03992 0.04711 0.05059 0.05942 0.06343 0.06681 0.07408 0.07782 0.08893 0.09530 0.09893 0.10635 0.11045 0.11511 0.11824 0.12168 0.12608 0.13117 0.13391 0.13837 0.14956 0.15608 0.15941 0.17025 0.17287 0.18250 0.18992 0.19951 0.22053 0.22898 0.24682 0.26076 0.28808 0.31199 0.32368 0.34224 0.36736 0.37101 0.37406 0.39417 0.39896 0.40283 0.40417 0.41280 0.42061 0.42478 0.44346 0.45800 0.46177 0.48664 0.48916 0.49162 0.50751 0.52510 0.53744 0.56947 0.75940 0.76919 0.78733 0.79760 0.80417 0.81534 0.83541 0.84706 0.84964 0.85845 0.86991 0.87380 0.88550 0.90210 0.90684 0.91580 0.92587 0.92955 0.93172 0.94045 0.94666 0.96449 0.96903 0.97696 1.00581 1.01822 1.02519 1.04192 1.09794 1.11230 1.12483 1.13029 1.14241 1.14916 1.15185 1.17914 1.19085 1.19293 1.22203 1.23717 1.24751 1.25419 1.26523 1.28889 1.29965 1.30322 1.32646 1.33695 1.35764 1.36525 1.38378 1.39047 1.40463 1.41065 1.43617 1.45236 1.45979 1.47124 1.48043 1.49181 1.51866 1.54368 1.55361 1.55636 1.58136 1.58947 1.61808 1.63273 1.66011 1.70096 1.72952 1.75481 1.76009 1.84968 1.87788 1.88896 1.89096 1.90305 1.91469 1.95204 2.02630 2.04465 2.08616 2.10083 2.11608 2.13351 2.15173 2.17028 2.18956 2.21908 2.22596 2.24963 2.27773 2.29541 2.32762 2.33148 2.37778 2.39083 2.41495 2.43902 2.48124 2.48974 2.51455 2.54268 2.57433 2.61340 2.63174 2.64114 2.67233 2.69079 2.73767 2.78334 2.91158 2.93991 2.94263 2.94611 2.96657 2.97250 2.98363 2.98910 3.00047 3.00381 3.00563 3.02786 3.03192 3.04397 3.05663 3.10380 3.14577 3.14888 3.15322 3.16948 3.17529 3.18338 3.19611 3.21203 3.21525 3.23421 3.41392 3.54084 3.55825 3.56089 3.56460 3.57537 3.59200 3.60045 3.61106 3.67399 3.72649 3.74288 3.75052 3.77191 3.78239 3.78463 3.79112 3.80581 3.83780 4.79511 4.82174 4.83306 4.84086 4.87252 4.87751 4.90187 4.93725 5.02698 5.18925 5.23551 5.24683 5.26155 5.29612 5.32306 5.33210 5.36236 5.48530 5.48999 5.49961 5.51097 5.51877 5.53683 5.55088 5.55458 5.58718 5.73112 49.72379 49.73353 49.75122 49.75515 49.75938 49.77589 49.79028 49.80355 49.83374 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 -0.628583 0.309499 0.305124 0.336921 0.359465 0.346220 -0.691594 0.368964 -0.593407 0.471623 0.333299 0.384291 -0.671287 0.330428 -0.678919 0.332638 -0.651620 0.343993 -0.503662 0.427720 0.339136 -0.693453 0.382731 0.323922 -0.902422 0.425709 0.541764 0.351500 1.00000 0.7507 0.2096 3.1776 3.2718 -12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414 15.8255 4.8663 -20.6918 -6.8957 -5.8528 -4.8414 115.6848 13.6337 34.8123 -14.3879 -15.3666 5.9795 4.8846 -8.6387 5.9397 13.8562 -471.0461 -516.5372 -405.5867 -248.6969 -127.7436 78.8198 -37.4256 -38.0887 -30.6687 -267.9383 -222.2519 -237.6968 25.8476 32.1882 -31.2795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF73 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6594232 RMSD=2.142e-09 Dipole=0.1757126,-1.1531442,-0.5443259 Quadrupole=7.4290821,-11.6456805,4.2165984,4.0210566,8.2859496,-7.9464723 PG=C01[X(H19O9)] 0 -2.572598665 0.6083182815 -3.2593385716 0 -2.9400272271 0.0576484122 -3.9586748685 0 -2.9953515895 1.4701019711 -3.339358064 0 1.0310455501 1.8464664759 0.3289818625 0 2.5165197008 0.390453025 -1.4959828039 0 -3.1042962213 -1.2699919687 2.3816983328 0 1.4956136539 -1.1126303952 1.8228299047 0 0.8914278545 -1.5993686681 1.2129037871 0 0.0576831532 1.8419152449 0.4228798313 0 -0.2371832033 1.2714912821 1.5698935429 0 1.9539807811 -1.7717545534 2.357275069 0 -0.2761686824 1.2950910275 -0.3333782484 0 2.0241769388 0.0112847285 -2.2445051 0 2.5609976976 0.1157077911 -3.0356896857 0 2.7057802743 0.9560639811 0.3212472855 0 3.5226248505 1.364410114 0.6301808612 0 -2.3368973362 -0.8907408459 1.9429097558 0 -1.9478636422 -1.5471278376 1.3361538767 0 -0.4033477208 0.6969995305 2.5173515781 0 -1.2477871664 0.1530519805 2.4296125044 0 0.3344365584 0.0426539813 2.5540419539 0 -0.509292861 -2.0174419926 0.1759142978 0 -0.5757571651 -1.3321145423 -0.5413083138 0 -0.4972360592 -2.8760866182 -0.2621851205 0 -0.54632623 0.0575565355 -1.5136810468 0 0.3099238051 0.0495924533 -2.0015398891 0 -1.2679999309 0.2326645552 -2.1561787271 0 2.5304712306 0.1854811038 0.8961712164 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5726,.6083,-3.2593;-2.94,.0576,-3.9587;-2.9954,1.4701,-3.3394;1.031,1.8465,.329;2.5165,.3905,-1.496;-3.1043,-1.27,2.3817;1.4956,-1.1126,1.8228;.8914,-1.5994,1.2129;.0577,1.8419,.4229;-.2372,1.2715,1.5699;1.954,-1.7718,2.3573;-.2762,1.2951,-.3334;2.0242,.0113,-2.2445;2.561,.1157,-3.0357;2.7058,.9561,.3212;3.5226,1.3644,.6302;-2.3369,-.8907,1.9429;-1.9479,-1.5471,1.3362;-.4033,.697,2.5174;-1.2478,.1531,2.4296;.3344,.0427,2.554;-.5093,-2.0174,.1759;-.5758,-1.3321,-.5413;-.4972,-2.8761,-.2622;-.5463,.0576,-1.5137;.3099,.0496,-2.0015;-1.268,.2327,-2.1562;2.5305,.1855,.8962; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF73 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.4316262030 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) -0.0256162899 0.000000 0.962971 0.000000 0.963221 1.543256 0.000000 5.234053 6.111734 5.459876 0.000000 5.390363 5.995791 5.911379 2.767147 0.000000 5.969259 6.479965 6.344326 5.570189 7.027593 0.000000 6.733532 7.380397 7.313512 3.347187 3.783653 4.636407 0.000000 6.072422 6.646125 6.726945 3.560139 3.733414 4.176168 0.986896 0.000000 4.690296 5.600705 4.859393 0.977892 3.440153 4.849644 3.571672 3.627906 0.000000 5.405132 6.272468 5.634509 1.865171 4.214108 3.916440 2.958141 3.105325 1.314523 0.000000 7.596119 8.196905 8.213230 4.249389 4.454120 5.083161 0.964457 1.571089 4.516242 3.831777 0.000000 3.782392 4.665853 4.057154 1.565741 3.157393 4.685040 3.685861 3.483126 0.991161 1.903817 4.649594 0.000000 4.745175 5.252033 5.340648 3.313161 0.972860 7.024576 4.252738 3.978819 3.785928 4.609936 4.935640 3.254559 0.000000 5.162024 5.578221 5.727095 4.081335 1.564660 7.960139 5.123385 4.876423 4.605223 5.511538 5.745873 4.091814 0.961797 0.000000 6.387707 7.141430 6.794643 1.896737 1.912606 6.554218 2.828206 3.258399 2.794187 3.212421 3.485915 3.071725 2.817850 3.463551 0.000000 7.269923 8.033125 7.632328 2.555595 2.545862 7.343294 3.415687 4.005839 3.503827 3.876577 3.908840 3.919705 3.512850 3.990312 0.964065 0.000000 5.419052 6.007654 5.823186 4.630346 6.084661 0.961908 3.840807 3.384841 3.938517 3.036970 4.399945 3.769078 6.112860 7.056116 5.609730 6.414278 0.000000 5.114176 5.620935 5.662272 4.626530 5.630802 1.583447 3.504736 2.842445 4.042512 3.305401 4.039497 3.695959 5.570177 6.496758 5.380744 6.237122 0.974856 0.000000 6.171196 6.984442 6.451141 2.857922 4.972570 3.344037 2.713517 2.941315 2.431089 1.120414 3.417217 2.915570 5.388725 6.321512 3.815320 4.406825 2.567005 2.969321 0.000000 5.858887 6.609311 6.170059 3.531767 5.443957 2.339653 3.081621 3.021192 2.929759 1.735322 3.736500 3.143631 5.707296 6.661664 4.552003 5.240436 1.585101 2.139245 1.008293 0.000000 6.524280 7.289569 6.917894 2.947863 4.613583 3.684783 1.793791 2.192061 2.802817 1.674914 2.440024 3.206031 5.087461 6.017309 3.382745 3.951307 2.894950 3.036371 0.986833 1.590944 0.000000 4.790909 5.225830 5.540811 4.162434 4.212925 3.486862 2.747847 1.792247 3.908592 3.582500 3.299457 3.359554 4.048781 4.928632 4.381730 5.282011 2.780623 1.907049 3.586328 3.214899 3.257509 0.000000 3.891059 4.381736 4.640683 3.666415 3.666172 3.865403 3.150857 2.302459 3.377184 3.369061 3.872292 2.652395 3.386039 4.261145 4.092463 5.043844 3.076973 2.335331 3.674565 3.388763 3.507083 0.994233 0.000000 5.042929 5.313950 5.882085 4.998763 4.612511 4.045544 3.380609 2.394636 4.799666 4.541645 3.753610 4.177638 4.315557 5.098623 5.028428 5.910788 3.491188 2.534786 4.527867 4.121260 4.140273 0.964026 1.570963 0.000000 2.730648 3.421666 3.365428 3.013919 3.080935 4.845573 4.083033 3.499543 2.701672 3.328309 4.958046 1.731355 2.672776 3.460542 3.840635 4.781252 4.006674 3.558213 4.083939 4.006336 4.162011 2.676140 1.696337 3.189814 0.000000 3.194240 3.793761 3.838287 3.029869 2.289288 5.710602 4.169224 3.659217 3.025534 3.814118 5.001949 2.162761 1.731809 2.478139 3.457913 4.356162 4.842373 4.334434 4.620419 4.698114 4.555653 3.112082 2.196775 3.498065 0.985512 0.000000 1.749301 2.464812 2.432058 3.750465 3.844912 5.120770 5.027911 4.401158 3.316424 4.003169 5.896619 2.331326 3.300794 3.930451 4.738341 5.656389 4.382591 3.978224 4.775470 4.586527 4.978964 3.328254 2.352773 3.720971 0.981977 1.596018 0.000000 6.594572 7.315205 7.079878 2.308431 2.400960 6.006313 1.901242 2.443864 3.013712 3.048480 2.509569 3.258873 3.185989 3.932598 0.977276 1.563647 5.093642 4.821929 3.390748 4.077711 2.755268 3.822539 3.744075 4.458923 3.910299 3.653221 4.873136 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:4.0574,-.9968,-.4032;4.7772,-1.2059,.2014;4.3955,-1.1455,-1.2927;-.4954,1.251,-1.6737;.4158,2.9058,.3482;-1.0896,-3.9572,.2099;-2.3782,.4313,.9695;-1.6391,-.0086,1.4535;-.1973,.338,-1.8574;-1.1916,-.477,-1.5835;-3.1216,.496,1.5806;.5616,.1806,-1.2396;1.2493,2.6423,.7751;1.7706,3.4369,.9232;-1.2511,2.5541,-.5211;-1.8087,3.2759,-.8333;-.9493,-3.0169,.0638;-.6246,-2.602,.884;-2.0553,-1.1048,-1.244;-1.704,-1.9634,-.8491;-2.4547,-.6072,-.4911;-.1884,-.9966,1.8162;.5698,-.6355,1.2841;.1083,-1.0305,2.7328;1.6032,.0706,.139;1.709,1.0173,.3917;2.4938,-.307,-.0297;-1.7939,2.0062,.0791; 0.7453453 0.6271211 0.4583818 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.09D-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 -688.659423239373 -688.659423239 1 6.864455006975e+02 -2.844577612168e+03 8.550666783181e+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. PT1629.200S Tue Aug 1 13:57:06 2023 -19.30688 -19.28973 -19.28016 -19.27654 -19.27538 -19.27103 -19.26793 -19.25745 -19.25335 -1.21596 -1.17889 -1.17271 -1.16698 -1.16225 -1.15765 -1.15318 -1.14569 -1.13324 -0.71702 -0.70829 -0.70102 -0.69390 -0.69055 -0.68678 -0.68053 -0.67858 -0.67725 -0.66621 -0.59095 -0.57680 -0.56461 -0.55481 -0.54874 -0.53766 -0.52246 -0.52217 -0.50500 -0.48747 -0.47855 -0.47670 -0.46922 -0.46584 -0.46349 -0.45877 -0.44695 -0.13538 -0.10353 -0.09987 -0.08223 -0.07699 -0.06202 -0.04853 -0.02534 -0.02047 -0.01429 -0.00904 -0.00624 -0.00319 0.00226 0.01153 0.01556 0.02215 0.03492 0.03992 0.04711 0.05059 0.05942 0.06343 0.06681 0.07408 0.07782 0.08893 0.09530 0.09893 0.10635 0.11045 0.11511 0.11824 0.12168 0.12608 0.13117 0.13391 0.13837 0.14956 0.15608 0.15941 0.17025 0.17287 0.18250 0.18992 0.19951 0.22053 0.22898 0.24682 0.26076 0.28808 0.31199 0.32368 0.34224 0.36736 0.37101 0.37406 0.39417 0.39896 0.40283 0.40417 0.41280 0.42061 0.42478 0.44346 0.45800 0.46177 0.48664 0.48916 0.49162 0.50751 0.52510 0.53744 0.56947 0.75940 0.76919 0.78733 0.79760 0.80417 0.81534 0.83541 0.84706 0.84964 0.85845 0.86991 0.87380 0.88550 0.90210 0.90684 0.91580 0.92587 0.92955 0.93172 0.94045 0.94666 0.96449 0.96903 0.97696 1.00581 1.01822 1.02519 1.04192 1.09794 1.11230 1.12483 1.13029 1.14241 1.14916 1.15185 1.17914 1.19085 1.19293 1.22203 1.23717 1.24751 1.25419 1.26523 1.28889 1.29965 1.30322 1.32646 1.33695 1.35764 1.36525 1.38378 1.39047 1.40463 1.41065 1.43617 1.45236 1.45979 1.47124 1.48043 1.49181 1.51866 1.54368 1.55361 1.55636 1.58136 1.58947 1.61808 1.63273 1.66011 1.70096 1.72952 1.75481 1.76009 1.84968 1.87788 1.88896 1.89096 1.90305 1.91469 1.95204 2.02630 2.04465 2.08616 2.10083 2.11608 2.13351 2.15173 2.17028 2.18956 2.21908 2.22596 2.24963 2.27773 2.29541 2.32762 2.33148 2.37778 2.39083 2.41495 2.43902 2.48124 2.48974 2.51455 2.54268 2.57433 2.61340 2.63174 2.64114 2.67233 2.69079 2.73767 2.78334 2.91158 2.93991 2.94263 2.94611 2.96657 2.97250 2.98363 2.98910 3.00047 3.00381 3.00563 3.02786 3.03192 3.04397 3.05663 3.10380 3.14577 3.14888 3.15322 3.16948 3.17529 3.18338 3.19611 3.21203 3.21525 3.23421 3.41392 3.54084 3.55825 3.56089 3.56460 3.57537 3.59200 3.60045 3.61106 3.67399 3.72649 3.74288 3.75052 3.77191 3.78239 3.78463 3.79112 3.80581 3.83780 4.79511 4.82174 4.83306 4.84086 4.87252 4.87751 4.90187 4.93725 5.02698 5.18925 5.23551 5.24683 5.26155 5.29612 5.32306 5.33210 5.36236 5.48530 5.48999 5.49961 5.51097 5.51877 5.53683 5.55088 5.55458 5.58718 5.73112 49.72379 49.73353 49.75122 49.75515 49.75938 49.77589 49.79028 49.80355 49.83374 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 -0.628583 0.309499 0.305124 0.336921 0.359465 0.346220 -0.691594 0.368964 -0.593407 0.471623 0.333299 0.384291 -0.671287 0.330428 -0.678919 0.332638 -0.651620 0.343993 -0.503662 0.427720 0.339136 -0.693453 0.382731 0.323922 -0.902422 0.425709 0.541764 0.351500 1.00000 0.7507 0.2096 3.1776 3.2718 -12.1966 -23.1557 -48.7139 -6.8957 -5.8528 -4.8414 15.8255 4.8663 -20.6918 -6.8957 -5.8528 -4.8414 115.6848 13.6337 34.8123 -14.3879 -15.3666 5.9795 4.8846 -8.6387 5.9397 13.8562 -471.0461 -516.5372 -405.5867 -248.6969 -127.7436 78.8198 -37.4256 -38.0887 -30.6687 -267.9383 -222.2519 -237.6968 25.8476 32.1882 -31.2795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF73 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6594232 RMSD=2.142e-09 Dipole=0.1757126,-1.1531442,-0.5443259 Quadrupole=7.4290821,-11.6456805,4.2165984,4.0210566,8.2859496,-7.9464723 PG=C01 [X(H19O9)] 0 -2.572598665 0.6083182815 -3.2593385716 0 -2.9400272271 0.0576484122 -3.9586748685 0 -2.9953515895 1.4701019711 -3.339358064 0 1.0310455501 1.8464664759 0.3289818625 0 2.5165197008 0.390453025 -1.4959828039 0 -3.1042962213 -1.2699919687 2.3816983328 0 1.4956136539 -1.1126303952 1.8228299047 0 0.8914278545 -1.5993686681 1.2129037871 0 0.0576831532 1.8419152449 0.4228798313 0 -0.2371832033 1.2714912821 1.5698935429 0 1.9539807811 -1.7717545534 2.357275069 0 -0.2761686824 1.2950910275 -0.3333782484 0 2.0241769388 0.0112847285 -2.2445051 0 2.5609976976 0.1157077911 -3.0356896857 0 2.7057802743 0.9560639811 0.3212472855 0 3.5226248505 1.364410114 0.6301808612 0 -2.3368973362 -0.8907408459 1.9429097558 0 -1.9478636422 -1.5471278376 1.3361538767 0 -0.4033477208 0.6969995305 2.5173515781 0 -1.2477871664 0.1530519805 2.4296125044 0 0.3344365584 0.0426539813 2.5540419539 0 -0.509292861 -2.0174419926 0.1759142978 0 -0.5757571651 -1.3321145423 -0.5413083138 0 -0.4972360592 -2.8760866182 -0.2621851205 0 -0.54632623 0.0575565355 -1.5136810468 0 0.3099238051 0.0495924533 -2.0015398891 0 -1.2679999309 0.2326645552 -2.1561787271 0 2.5304712306 0.1854811038 0.8961712164 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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:-2.5726,.6083,-3.2593;-2.94,.0576,-3.9587;-2.9954,1.4701,-3.3394;1.031,1.8465,.329;2.5165,.3905,-1.496;-3.1043,-1.27,2.3817;1.4956,-1.1126,1.8228;.8914,-1.5994,1.2129;.0577,1.8419,.4229;-.2372,1.2715,1.5699;1.954,-1.7718,2.3573;-.2762,1.2951,-.3334;2.0242,.0113,-2.2445;2.561,.1157,-3.0357;2.7058,.9561,.3212;3.5226,1.3644,.6302;-2.3369,-.8907,1.9429;-1.9479,-1.5471,1.3362;-.4033,.697,2.5174;-1.2478,.1531,2.4296;.3344,.0427,2.554;-.5093,-2.0174,.1759;-.5758,-1.3321,-.5413;-.4972,-2.8761,-.2622;-.5463,.0576,-1.5137;.3099,.0496,-2.0015;-1.268,.2327,-2.1562;2.5305,.1855,.8962; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF73 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 614.4316262030 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) -0.0256162899 0.000000 0.962971 0.000000 0.963221 1.543256 0.000000 5.234053 6.111734 5.459876 0.000000 5.390363 5.995791 5.911379 2.767147 0.000000 5.969259 6.479965 6.344326 5.570189 7.027593 0.000000 6.733532 7.380397 7.313512 3.347187 3.783653 4.636407 0.000000 6.072422 6.646125 6.726945 3.560139 3.733414 4.176168 0.986896 0.000000 4.690296 5.600705 4.859393 0.977892 3.440153 4.849644 3.571672 3.627906 0.000000 5.405132 6.272468 5.634509 1.865171 4.214108 3.916440 2.958141 3.105325 1.314523 0.000000 7.596119 8.196905 8.213230 4.249389 4.454120 5.083161 0.964457 1.571089 4.516242 3.831777 0.000000 3.782392 4.665853 4.057154 1.565741 3.157393 4.685040 3.685861 3.483126 0.991161 1.903817 4.649594 0.000000 4.745175 5.252033 5.340648 3.313161 0.972860 7.024576 4.252738 3.978819 3.785928 4.609936 4.935640 3.254559 0.000000 5.162024 5.578221 5.727095 4.081335 1.564660 7.960139 5.123385 4.876423 4.605223 5.511538 5.745873 4.091814 0.961797 0.000000 6.387707 7.141430 6.794643 1.896737 1.912606 6.554218 2.828206 3.258399 2.794187 3.212421 3.485915 3.071725 2.817850 3.463551 0.000000 7.269923 8.033125 7.632328 2.555595 2.545862 7.343294 3.415687 4.005839 3.503827 3.876577 3.908840 3.919705 3.512850 3.990312 0.964065 0.000000 5.419052 6.007654 5.823186 4.630346 6.084661 0.961908 3.840807 3.384841 3.938517 3.036970 4.399945 3.769078 6.112860 7.056116 5.609730 6.414278 0.000000 5.114176 5.620935 5.662272 4.626530 5.630802 1.583447 3.504736 2.842445 4.042512 3.305401 4.039497 3.695959 5.570177 6.496758 5.380744 6.237122 0.974856 0.000000 6.171196 6.984442 6.451141 2.857922 4.972570 3.344037 2.713517 2.941315 2.431089 1.120414 3.417217 2.915570 5.388725 6.321512 3.815320 4.406825 2.567005 2.969321 0.000000 5.858887 6.609311 6.170059 3.531767 5.443957 2.339653 3.081621 3.021192 2.929759 1.735322 3.736500 3.143631 5.707296 6.661664 4.552003 5.240436 1.585101 2.139245 1.008293 0.000000 6.524280 7.289569 6.917894 2.947863 4.613583 3.684783 1.793791 2.192061 2.802817 1.674914 2.440024 3.206031 5.087461 6.017309 3.382745 3.951307 2.894950 3.036371 0.986833 1.590944 0.000000 4.790909 5.225830 5.540811 4.162434 4.212925 3.486862 2.747847 1.792247 3.908592 3.582500 3.299457 3.359554 4.048781 4.928632 4.381730 5.282011 2.780623 1.907049 3.586328 3.214899 3.257509 0.000000 3.891059 4.381736 4.640683 3.666415 3.666172 3.865403 3.150857 2.302459 3.377184 3.369061 3.872292 2.652395 3.386039 4.261145 4.092463 5.043844 3.076973 2.335331 3.674565 3.388763 3.507083 0.994233 0.000000 5.042929 5.313950 5.882085 4.998763 4.612511 4.045544 3.380609 2.394636 4.799666 4.541645 3.753610 4.177638 4.315557 5.098623 5.028428 5.910788 3.491188 2.534786 4.527867 4.121260 4.140273 0.964026 1.570963 0.000000 2.730648 3.421666 3.365428 3.013919 3.080935 4.845573 4.083033 3.499543 2.701672 3.328309 4.958046 1.731355 2.672776 3.460542 3.840635 4.781252 4.006674 3.558213 4.083939 4.006336 4.162011 2.676140 1.696337 3.189814 0.000000 3.194240 3.793761 3.838287 3.029869 2.289288 5.710602 4.169224 3.659217 3.025534 3.814118 5.001949 2.162761 1.731809 2.478139 3.457913 4.356162 4.842373 4.334434 4.620419 4.698114 4.555653 3.112082 2.196775 3.498065 0.985512 0.000000 1.749301 2.464812 2.432058 3.750465 3.844912 5.120770 5.027911 4.401158 3.316424 4.003169 5.896619 2.331326 3.300794 3.930451 4.738341 5.656389 4.382591 3.978224 4.775470 4.586527 4.978964 3.328254 2.352773 3.720971 0.981977 1.596018 0.000000 6.594572 7.315205 7.079878 2.308431 2.400960 6.006313 1.901242 2.443864 3.013712 3.048480 2.509569 3.258873 3.185989 3.932598 0.977276 1.563647 5.093642 4.821929 3.390748 4.077711 2.755268 3.822539 3.744075 4.458923 3.910299 3.653221 4.873136 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:4.0574,-.9968,-.4032;4.7772,-1.2059,.2014;4.3955,-1.1455,-1.2927;-.4954,1.251,-1.6737;.4158,2.9058,.3482;-1.0896,-3.9572,.2099;-2.3782,.4313,.9695;-1.6391,-.0086,1.4535;-.1973,.338,-1.8574;-1.1916,-.477,-1.5835;-3.1216,.496,1.5806;.5616,.1806,-1.2396;1.2493,2.6423,.7751;1.7706,3.4369,.9232;-1.2511,2.5541,-.5211;-1.8087,3.2759,-.8333;-.9493,-3.0169,.0638;-.6246,-2.602,.884;-2.0553,-1.1048,-1.244;-1.704,-1.9634,-.8491;-2.4547,-.6072,-.4911;-.1884,-.9966,1.8162;.5698,-.6355,1.2841;.1083,-1.0305,2.7328;1.6032,.0706,.139;1.709,1.0173,.3917;2.4938,-.307,-.0297;-1.7939,2.0062,.0791; 0.7453453 0.6271211 0.4583818 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= 1.19D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667170681390 -688.685766134732 -0.018595453342 -688.685856421365 -0.000090286634 -688.685907896909 -0.000051475544 -688.685919216636 -0.000011319727 -688.685919391174 -0.000000174537 -688.685919450823 -0.000000059649 -688.685919452963 -0.000000002140 -688.685919453060 -0.000000000097 -688.685919453 9 6.863769213472e+02 -2.844604943086e+03 8.551360923726e+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. PT1924.800S Tue Aug 1 14:01:10 2023 -19.30739 -19.28841 -19.27919 -19.27625 -19.27556 -19.27107 -19.26754 -19.25740 -19.25302 -1.21516 -1.17700 -1.17163 -1.16561 -1.16093 -1.15639 -1.15203 -1.14451 -1.13224 -0.71619 -0.70720 -0.69966 -0.69227 -0.68906 -0.68592 -0.67974 -0.67739 -0.67584 -0.66504 -0.59092 -0.57667 -0.56458 -0.55488 -0.54832 -0.53790 -0.52324 -0.52213 -0.50534 -0.48679 -0.47860 -0.47622 -0.47020 -0.46680 -0.46382 -0.45951 -0.44747 -0.13596 -0.10425 -0.10061 -0.08272 -0.07827 -0.06265 -0.05005 -0.02666 -0.02113 -0.01489 -0.00964 -0.00685 -0.00354 0.00201 0.01091 0.01462 0.01999 0.03337 0.03806 0.04511 0.04786 0.05693 0.06145 0.06486 0.07113 0.07566 0.08535 0.09112 0.09469 0.10281 0.10727 0.11277 0.11442 0.11876 0.12357 0.12690 0.13039 0.13648 0.14536 0.15130 0.15349 0.16655 0.16797 0.17619 0.18309 0.18990 0.21288 0.21827 0.23798 0.24706 0.27502 0.29223 0.31086 0.32043 0.33614 0.34322 0.34599 0.35658 0.36455 0.37036 0.37238 0.38021 0.38698 0.39468 0.39922 0.41303 0.42129 0.42880 0.43122 0.44579 0.45672 0.46062 0.47557 0.48365 0.48781 0.50497 0.50790 0.51830 0.52693 0.54294 0.55112 0.56338 0.56727 0.57040 0.58770 0.60038 0.62149 0.62468 0.62882 0.63129 0.63791 0.65382 0.66110 0.68041 0.69452 0.69813 0.70610 0.71415 0.72361 0.73625 0.74861 0.75259 0.75564 0.75918 0.76519 0.76992 0.78416 0.79202 0.79861 0.80621 0.81314 0.82901 0.83071 0.83272 0.84381 0.84961 0.85697 0.86661 0.86808 0.89706 0.90297 0.90624 0.91109 0.91539 0.92523 0.94329 0.94739 0.95205 0.96339 0.97009 0.97360 0.99252 0.99776 1.00460 1.01062 1.02000 1.02074 1.02617 1.02829 1.04531 1.04596 1.05385 1.06661 1.08153 1.08639 1.10085 1.11530 1.11957 1.12807 1.13313 1.15138 1.15312 1.17506 1.17719 1.18984 1.20799 1.20991 1.21464 1.22422 1.23161 1.25138 1.25897 1.26408 1.27544 1.29120 1.30115 1.31036 1.33386 1.34004 1.34997 1.36473 1.37504 1.37694 1.38436 1.40852 1.41193 1.42069 1.43320 1.45520 1.45827 1.47127 1.48927 1.52580 1.52841 1.53597 1.56121 1.58073 1.58152 1.58635 1.60867 1.64725 1.66562 1.69441 1.70379 1.74134 1.76896 1.80191 1.82737 1.84808 1.87604 1.90950 1.93610 1.96234 1.99330 2.00130 2.06260 2.07531 2.09248 2.10088 2.13414 2.14701 2.20182 2.55376 2.56501 2.57922 2.59131 2.59785 2.60929 2.61809 2.62290 2.63168 2.66891 2.68775 2.70416 2.76836 2.79541 2.82120 2.83161 2.83722 2.88951 2.92062 2.93357 2.95148 2.98540 3.01301 3.03426 3.04667 3.07862 3.09178 3.10013 3.10441 3.11796 3.13083 3.15563 3.16261 3.16777 3.18550 3.18922 3.20115 3.20751 3.20935 3.22877 3.24154 3.24855 3.26102 3.27001 3.27934 3.29154 3.29206 3.31208 3.31906 3.31923 3.32681 3.34179 3.34534 3.35851 3.36417 3.37524 3.38647 3.39026 3.39399 3.40385 3.44365 3.45078 3.46403 3.47708 3.56845 3.62476 3.67441 3.68169 3.71401 3.73902 3.76187 3.76933 3.82004 3.83476 3.84608 3.86504 3.87037 3.87817 3.88781 3.91045 3.92022 3.95370 3.95777 3.97271 3.98707 4.00970 4.01786 4.04302 4.05626 4.07271 4.09962 4.13719 4.14222 4.17340 4.19631 4.21012 4.23556 4.25582 4.26563 4.27837 4.30214 4.33853 4.36841 4.44822 4.47415 4.49410 4.50066 4.51612 4.51704 4.58836 4.61466 4.64237 4.65620 4.66393 4.67610 4.69000 4.70486 4.72895 4.75142 4.76489 4.77913 4.85456 4.89045 4.91737 4.92290 4.92991 4.97457 4.99554 5.00824 5.01535 5.04039 5.05839 5.06859 5.07566 5.07853 5.09990 5.10387 5.10437 5.11741 5.12095 5.13023 5.15200 5.16381 5.16903 5.17900 5.18981 5.20506 5.20792 5.21508 5.21808 5.22962 5.23645 5.25286 5.27310 5.28845 5.30517 5.31828 5.32152 5.33314 5.33788 5.34386 5.35457 5.38466 5.38646 5.40480 5.41809 5.41981 5.42725 5.43499 5.43694 5.45029 5.45217 5.45911 5.47860 5.48964 5.49911 5.52842 5.53709 5.55782 5.58483 5.59699 5.61923 5.62684 5.64121 5.64493 5.64849 5.66443 5.68779 5.70033 5.73540 5.74850 5.79731 6.52605 6.70515 6.78836 6.80482 6.82379 6.84027 6.84572 6.85560 6.86006 6.86873 6.87597 6.88948 6.89381 6.90171 6.92258 6.93444 6.96579 6.97582 7.03412 14.19690 14.20638 14.21156 14.21451 14.21877 14.22218 14.22777 14.24224 14.25017 14.25165 14.26166 14.27123 14.27733 14.28634 14.29721 14.30403 14.31281 14.32004 14.32642 14.33139 14.34145 14.34764 14.35000 14.36620 14.37932 14.38961 14.39942 14.51342 14.52686 14.53479 14.53965 14.54175 14.56362 14.57048 14.58048 14.66689 14.82501 14.89187 14.89482 14.90340 14.90635 14.92000 14.92792 14.95976 14.96416 49.84443 49.84697 49.86872 49.87945 49.89433 49.89996 49.91891 49.93406 49.96308 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 -0.506873 0.253146 0.246465 0.313929 0.348565 0.270402 -0.672953 0.404823 -0.669377 0.607574 0.290338 0.434034 -0.607959 0.259926 -0.631282 0.290067 -0.595372 0.341008 -0.588950 0.450778 0.338273 -0.712558 0.456672 0.283519 -0.906488 0.439990 0.501167 0.361136 1.00000 0.6561 0.1105 2.9188 2.9937 -12.7689 -23.5022 -48.0546 -6.5948 -5.3610 -4.4872 15.3396 4.6064 -19.9460 -6.5948 -5.3610 -4.4872 110.6773 12.4158 32.7618 -14.4781 -14.9144 5.7964 4.4091 -8.5806 4.9993 13.3847 -492.4916 -524.7526 -400.1093 -240.4106 -121.2633 78.2138 -35.3199 -36.1031 -29.6111 -270.2122 -221.3383 -236.5530 26.3920 33.5213 -29.7752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF73 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6859195 RMSD=8.429e-09 Dipole=0.1374883,-1.0683683,-0.4763283 Quadrupole=7.1055316,-11.3333944,4.2278628,3.8331861,7.9549302,-7.4518618 PG=C01 [X(H19O9)] 0 -2.572598665 0.6083182815 -3.2593385716 0 -2.9400272271 0.0576484122 -3.9586748685 0 -2.9953515895 1.4701019711 -3.339358064 0 1.0310455501 1.8464664759 0.3289818625 0 2.5165197008 0.390453025 -1.4959828039 0 -3.1042962213 -1.2699919687 2.3816983328 0 1.4956136539 -1.1126303952 1.8228299047 0 0.8914278545 -1.5993686681 1.2129037871 0 0.0576831532 1.8419152449 0.4228798313 0 -0.2371832033 1.2714912821 1.5698935429 0 1.9539807811 -1.7717545534 2.357275069 0 -0.2761686824 1.2950910275 -0.3333782484 0 2.0241769388 0.0112847285 -2.2445051 0 2.5609976976 0.1157077911 -3.0356896857 0 2.7057802743 0.9560639811 0.3212472855 0 3.5226248505 1.364410114 0.6301808612 0 -2.3368973362 -0.8907408459 1.9429097558 0 -1.9478636422 -1.5471278376 1.3361538767 0 -0.4033477208 0.6969995305 2.5173515781 0 -1.2477871664 0.1530519805 2.4296125044 0 0.3344365584 0.0426539813 2.5540419539 0 -0.509292861 -2.0174419926 0.1759142978 0 -0.5757571651 -1.3321145423 -0.5413083138 0 -0.4972360592 -2.8760866182 -0.2621851205 0 -0.54632623 0.0575565355 -1.5136810468 0 0.3099238051 0.0495924533 -2.0015398891 0 -1.2679999309 0.2326645552 -2.1561787271 0 2.5304712306 0.1854811038 0.8961712164