Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF31 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1328,-.4824,1.7601;1.8098,-1.2429,1.2536;2.3112,.1899,1.0874;-1.9966,.4211,-1.5178;-1.9679,-.6675,.2982;1.5339,.1076,-1.6693;1.8957,1.4623,-.3965;2.4524,2.2009,-.648;-.4275,2.2298,.7481;-.5909,3.1092,1.0939;1.0552,1.8407,-.0531;-.3942,1.6078,1.5407;-1.6715,-1.4046,.9286;-2.4525,-1.9186,1.1408;-2.3322,.5363,-.5964;-1.8332,1.2849,-.2345;1.1801,-.6495,-2.1641;1.0459,-1.335,-1.4903;-1.1913,.2156,-2.9874;-1.5516,-.4021,-3.6242;-.2908,-.121,-2.7523;.6836,-2.3274,.0852;.7406,-3.2836,.1007;-.2233,-2.0841,.3873;-.2677,.4739,2.6333;.6396,.12,2.4907;-.8515,-.2276,2.3066; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211443/Gau-17828.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211443/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF31 #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 9Agua-solo CONF31 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 19 19 22 22 25 25 2 3 26 22 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 20 21 23 24 26 27 0.9692 0.9677 1.7681 1.9517 0.9874 1.6884 1.0141 1.5434 1.8937 0.9711 0.9585 0.9837 0.959 1.7296 1.0081 1.9582 1.5797 0.9588 1.6888 1.9891 0.9698 0.9705 1.67 0.9575 0.9896 0.9581 0.9864 0.9843 0.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 9 6 6 18 4 4 20 2 2 23 12 12 26 1 13 1 1 1 2 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 26 26 22 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 15 18 21 21 20 21 21 23 24 24 26 27 27 25 25 104.0816 101.6405 101.9051 160.25 119.0727 110.2791 106.9472 121.2971 106.737 120.0741 101.3619 105.9248 96.9158 106.8078 110.1076 96.9548 123.6217 119.9834 96.1239 111.6977 105.2742 105.3276 158.309 104.3199 104.6927 110.2587 118.5515 105.5798 106.3244 120.7015 102.1348 107.2134 103.3947 103.769 104.2458 163.9156 155.5031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 15 13 7 7 9 17 13 15 13 7 7 9 17 13 4 5 6 11 12 21 24 4 5 6 11 12 21 24 19 15 17 9 25 19 22 19 15 17 9 25 19 22 1 3 2 1 3 5 7 1 3 2 1 3 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.772 170.5799 169.0308 174.0068 173.6792 170.5643 181.487 182.8286 169.1033 182.662 186.0254 177.1713 177.9011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 26 2 3 1 1 6 6 6 8 8 8 8 8 11 11 10 10 11 11 16 16 14 14 24 24 27 27 5 5 14 14 27 27 5 5 16 16 10 11 12 5 14 24 4 5 6 6 18 18 12 27 12 26 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 9 13 13 13 15 15 17 17 17 17 25 25 25 25 2 2 26 26 22 22 9 9 9 9 9 9 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 16 16 16 27 27 27 16 16 19 19 19 19 26 26 27 27 22 22 25 25 23 24 10 12 16 10 12 16 18 21 18 21 26 27 26 27 26 27 4 16 4 16 4 16 2 23 2 23 2 23 20 21 20 21 15 15 15 25 25 25 9 9 4 20 4 20 1 1 13 13 -62.2174 43.3769 -58.1523 49.1435 -160.8229 -42.1563 -150.837 93.1403 -6.199 -16.0968 -132.1194 128.5413 153.1147 -94.3177 -82.4026 30.165 -120.814 131.7746 7.3278 -100.0837 114.1147 6.7032 -109.7966 137.2336 28.5071 -84.4627 126.4853 13.5155 95.9051 -136.1444 -134.9163 -6.9658 -2.5752 125.3752 76.091 -41.8138 -172.9075 69.1877 -154.7021 63.1618 -40.7824 -52.506 -166.5034 58.6807 -95.7515 22.4278 -64.5935 169.4614 45.8035 -80.1416 -43.2627 64.9706 40.9745 -66.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 615.5792020435 27 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00224 0.00300 0.00421 0.00557 0.00657 0.00797 0.00812 0.00979 0.01207 0.01384 0.01461 0.01766 0.01882 0.02026 0.02437 0.02524 0.02806 0.03151 0.03304 0.03631 0.03912 0.04087 0.04339 0.04453 0.04665 0.04902 0.05181 0.05283 0.05598 0.05961 0.06183 0.06605 0.06922 0.07262 0.07659 0.07734 0.08079 0.08171 0.08458 0.08919 0.09012 0.09469 0.09841 0.10092 0.10819 0.11209 0.11588 0.12770 0.13580 0.13869 0.15169 0.15901 0.17734 0.20049 0.20738 0.43835 0.46139 0.46447 0.48281 0.48737 0.49419 0.50205 0.50908 0.50989 0.52298 0.53952 0.54113 0.54777 0.55734 0.55855 0.55918 0.55984 0.61531 2.57384 -1.61254210e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.83681 1.83578 3.40737 3.65893 1.85634 3.31315 1.90483 3.02827 3.56455 1.84011 1.81757 1.86052 1.81801 3.36053 1.90035 3.63025 3.07095 1.81758 3.31000 3.67298 1.83947 1.83921 3.24104 1.81451 1.86736 1.81744 1.86318 1.85924 1.83872 1.82747 1.79019 1.79890 2.78080 2.09306 1.93304 1.86790 2.15223 1.86963 2.08055 1.77540 1.81921 1.68558 1.86572 1.90308 1.68206 2.17276 2.11244 1.66322 1.99809 1.84912 1.88976 2.79448 1.83137 1.87783 1.95894 2.30087 1.82610 1.87624 2.15920 1.83272 1.86974 1.82070 1.85887 1.82033 2.83589 2.74749 2.92733 3.03270 3.01213 2.90149 3.00852 2.97478 2.91543 3.18143 3.20448 2.98504 3.24682 3.27852 3.01931 3.11086 -1.25549 0.61797 -1.05032 0.84492 -2.74421 -0.59650 -2.64202 1.58090 -0.13612 -0.25812 -2.31838 2.24779 2.61975 -1.63191 -1.46679 0.56474 -2.17718 2.21643 0.11381 -1.77577 1.94255 0.05298 -1.84990 2.39801 0.58080 -1.45447 2.26165 0.22637 1.62057 -2.32529 -2.41215 -0.07482 -0.07604 2.26128 1.47114 -0.77453 -2.81052 1.22699 -2.42237 1.37768 -0.43572 -0.81519 -2.80685 1.10252 -1.98932 0.16175 -1.12748 2.65387 0.83559 -1.66624 -0.78928 1.15798 0.68903 -1.23049 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00005 -0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 -0.00000 -0.00003 -0.00004 0.00000 -0.00004 -0.00006 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00020 0.00103 -0.00007 0.00091 -0.00011 0.00062 0.00027 -0.00000 -0.00000 -0.00000 -0.00001 0.00032 -0.00006 0.00087 0.00018 0.00000 0.00004 0.00093 -0.00005 0.00001 0.00027 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00005 0.00005 -0.00007 -0.00004 0.00002 0.00015 -0.00025 0.00004 -0.00006 0.00024 -0.00043 0.00004 0.00012 0.00027 0.00010 0.00022 0.00013 -0.00022 -0.00016 0.00003 -0.00033 -0.00023 -0.00004 0.00024 0.00007 -0.00039 -0.00043 0.00050 0.00029 0.00017 -0.00025 -0.00028 0.00006 0.00008 0.00003 0.00006 0.00007 0.00009 -0.00050 -0.00033 -0.00004 -0.00022 -0.00022 0.00022 -0.00004 0.00042 0.00018 0.00065 0.00005 0.00042 0.00014 0.00032 0.00110 0.00106 0.00045 0.00048 -0.00111 -0.00149 0.00084 0.00050 0.00022 0.00093 0.00059 0.00031 -0.00003 -0.00049 0.00003 -0.00042 -0.00035 -0.00040 -0.00018 -0.00023 -0.00006 -0.00011 -0.00006 0.00049 0.00007 0.00062 0.00007 0.00063 0.00058 0.00019 0.00074 0.00034 0.00041 0.00002 0.00135 0.00002 0.00084 -0.00049 0.00122 0.00166 0.00152 -0.00062 -0.00077 -0.00037 -0.00145 -0.00199 0.00007 -0.00111 -0.00020 -0.00137 -0.00063 -0.00054 0.00045 0.00032 -0.00001 -0.00001 -0.00017 -0.00003 -0.00001 -0.00010 -0.00005 0.00005 0.00008 -0.00002 -0.00001 -0.00000 -0.00001 -0.00023 -0.00005 -0.00016 0.00006 -0.00002 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00008 -0.00000 0.00002 -0.00003 -0.00001 0.00006 0.00008 -0.00012 -0.00002 -0.00007 0.00012 0.00005 -0.00004 -0.00003 -0.00001 -0.00005 0.00006 -0.00004 0.00005 -0.00006 0.00004 -0.00003 0.00011 -0.00004 0.00009 0.00010 -0.00002 -0.00003 0.00000 -0.00000 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00010 -0.00010 0.00007 0.00003 -0.00006 0.00015 0.00012 -0.00019 -0.00009 -0.00013 0.00012 -0.00030 -0.00025 0.00042 0.00032 0.00002 -0.00003 -0.00016 -0.00018 0.00027 0.00015 0.00003 0.00028 0.00016 0.00004 0.00005 -0.00001 0.00003 -0.00003 -0.00006 -0.00007 0.00007 0.00007 0.00001 0.00000 0.00006 0.00010 0.00002 0.00006 0.00007 0.00011 0.00007 -0.00007 0.00018 0.00005 0.00009 -0.00005 0.00044 0.00015 0.00038 0.00009 0.00011 0.00024 0.00024 -0.00016 -0.00019 -0.00020 -0.00015 -0.00020 -0.00005 -0.00033 -0.00009 -0.00037 -0.00003 -0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00003 0.00100 -0.00009 0.00081 -0.00016 0.00067 0.00036 -0.00002 -0.00001 -0.00001 -0.00003 0.00009 -0.00011 0.00071 0.00024 -0.00002 -0.00005 0.00092 -0.00005 0.00001 0.00028 -0.00003 -0.00005 -0.00001 -0.00000 -0.00002 -0.00006 0.00002 -0.00007 -0.00012 0.00002 0.00017 -0.00028 0.00003 -0.00001 0.00031 -0.00055 0.00003 0.00005 0.00038 0.00015 0.00018 0.00010 -0.00022 -0.00021 0.00008 -0.00036 -0.00018 -0.00010 0.00028 0.00004 -0.00029 -0.00047 0.00060 0.00039 0.00015 -0.00028 -0.00028 0.00006 0.00003 0.00004 0.00009 0.00003 0.00008 -0.00045 -0.00043 -0.00013 -0.00015 -0.00019 0.00016 0.00011 0.00053 -0.00002 0.00056 -0.00008 0.00053 -0.00016 0.00007 0.00152 0.00138 0.00048 0.00044 -0.00126 -0.00166 0.00111 0.00065 0.00025 0.00120 0.00075 0.00034 0.00001 -0.00050 0.00007 -0.00045 -0.00041 -0.00047 -0.00011 -0.00016 -0.00006 -0.00011 0.00000 0.00059 0.00008 0.00067 0.00014 0.00074 0.00065 0.00012 0.00092 0.00039 0.00050 -0.00003 0.00178 0.00017 0.00122 -0.00040 0.00133 0.00190 0.00176 -0.00078 -0.00096 -0.00057 -0.00160 -0.00219 0.00002 -0.00144 -0.00028 -0.00175 -0.00066 -0.00057 0.00044 0.00035 1.83676 1.83578 3.40740 3.65993 1.85625 3.31395 1.90467 3.02894 3.56491 1.84009 1.81756 1.86051 1.81798 3.36062 1.90024 3.63096 3.07119 1.81757 3.30995 3.67390 1.83943 1.83922 3.24132 1.81448 1.86731 1.81743 1.86318 1.85922 1.83866 1.82750 1.79012 1.79879 2.78082 2.09323 1.93276 1.86794 2.15222 1.86994 2.07999 1.77542 1.81925 1.68596 1.86587 1.90326 1.68216 2.17254 2.11223 1.66330 1.99773 1.84894 1.88966 2.79477 1.83141 1.87754 1.95846 2.30147 1.82648 1.87638 2.15892 1.83244 1.86980 1.82073 1.85891 1.82042 2.83592 2.74756 2.92689 3.03226 3.01200 2.90134 3.00834 2.97493 2.91554 3.18196 3.20446 2.98560 3.24674 3.27905 3.01915 3.11093 -1.25397 0.61935 -1.04985 0.84536 -2.74547 -0.59817 -2.64092 1.58155 -0.13587 -0.25691 -2.31763 2.24813 2.61976 -1.63241 -1.46672 0.56429 -2.17759 2.21596 0.11370 -1.77593 1.94250 0.05287 -1.84989 2.39861 0.58089 -1.45380 2.26179 0.22711 1.62122 -2.32517 -2.41123 -0.07443 -0.07554 2.26126 1.47293 -0.77437 -2.80930 1.22659 -2.42104 1.37959 -0.43397 -0.81597 -2.80781 1.10195 -1.99092 0.15956 -1.12746 2.65243 0.83531 -1.66799 -0.78994 1.15741 0.68947 -1.23014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000018 0.001760 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.571733e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 19 19 22 22 25 25 2 3 26 22 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 20 21 23 24 26 27 0.972 0.9715 1.8031 1.9362 0.9823 1.7532 1.008 1.6025 1.8863 0.9737 0.9618 0.9845 0.962 1.7783 1.0056 1.921 1.6251 0.9618 1.7516 1.9437 0.9734 0.9733 1.7151 0.9602 0.9882 0.9617 0.986 0.9839 0.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 9 6 6 18 4 4 20 2 2 23 12 12 26 1 13 1 1 1 2 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 26 26 22 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 15 18 21 21 20 21 21 23 24 24 26 27 27 25 25 104.7066 102.5701 103.0697 159.3281 119.9233 110.7552 107.0229 123.3136 107.1217 119.2065 101.7226 104.2328 96.5764 106.8977 109.0385 96.3748 124.4899 121.0342 95.2955 114.4823 105.9467 108.2752 160.1122 104.9298 107.5916 112.2388 131.8299 104.6276 107.5004 123.7133 105.0071 107.1283 104.3185 106.5053 104.2974 162.4845 157.4194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 15 13 7 7 9 17 13 15 13 7 7 9 17 4 5 6 11 12 21 24 4 5 6 11 12 21 19 15 17 9 25 19 22 19 15 17 9 25 19 1 3 2 1 3 5 7 1 3 2 1 3 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7608 172.5825 166.2434 172.3757 170.4421 167.0418 182.2825 183.603 171.0303 186.0291 187.8454 172.9937 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 26 2 3 1 1 6 6 6 8 8 8 8 8 11 11 10 10 11 11 16 16 14 14 24 24 27 27 5 5 14 14 27 27 5 5 16 16 10 11 12 5 14 24 4 5 6 6 18 18 12 27 12 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 9 13 13 13 15 15 17 17 17 17 25 25 25 2 2 26 26 22 22 9 9 9 9 9 9 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 16 16 16 27 27 27 16 16 19 19 19 19 26 26 27 22 22 25 25 23 24 10 12 16 10 12 16 18 21 18 21 26 27 26 27 26 27 4 16 4 16 4 16 2 23 2 23 2 23 20 21 20 21 15 15 15 25 25 25 9 9 4 20 4 20 1 1 13 -71.9342 35.407 -60.1792 48.4103 -157.2315 -34.1771 -151.3768 90.5788 -7.7989 -14.789 -132.8334 128.7889 150.1007 -93.5015 -84.0407 32.357 -124.7431 126.9921 6.5208 -101.744 111.3002 3.0354 -105.9913 137.396 33.2776 -83.3351 129.5829 12.9703 92.8517 -133.2295 -138.2058 -4.2871 -4.3567 129.562 84.2902 -44.3775 -161.0307 70.3016 -138.7913 78.9355 -24.9651 -46.7069 -160.8207 63.1697 -113.9796 9.2677 -64.5999 152.0557 47.8758 -95.4686 -45.2224 66.3473 39.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259534217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.763068 2.118038 1.943656 2.574974 3.310665 3.123247 4.826606 4.281270 5.379021 6.191198 5.135329 3.396426 4.112455 2.733905 0.973009 1.545173 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3569,1.4357,.2548;-1.7655,1.4913,1.0242;-1.8074,1.7073,-.4988;2.1635,-1.3455,-.2101;.4373,-1.7911,1.0781;.8905,1.9409,-.5329;-.4038,1.5944,-1.8607;-.3907,2.0907,-2.6845;-.5772,-1.1312,-2.0982;-.82,-1.6398,-2.878;-.4115,.6394,-2.0996;-1.3046,-1.2678,-1.4174;-.2486,-1.643,1.8017;-.1458,-2.3593,2.4352;1.3912,-1.9525,-.1994;.8733,-1.7405,-.9958;1.4896,1.9567,.2345;.9291,1.7229,.9951;3.2759,.0085,-.2646;4.1396,.1441,.1324;2.7211,.7963,-.0452;-.3269,1.0416,2.2396;-.3042,1.3105,3.1627;-.2769,.057,2.2227;-2.3198,-1.2917,-.1487;-2.5248,-.3437,.0168;-1.7918,-1.5615,.6228; 0.7732093 0.6438098 0.6176934 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 3.30193416e-01 -1.92588668e-01 3.47936321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.000267456 0.000356089 0.003178639 -0.000414236 -0.002975158 -0.002365878 0.001447634 0.002314692 -0.003208118 -0.000368841 0.000672984 -0.000778398 -0.001202869 -0.000586745 -0.000128265 0.001984610 0.002151755 0.001965042 0.000974518 -0.004986684 0.000020519 0.001936330 0.002579029 -0.000841455 -0.001365767 -0.001635009 -0.002353095 -0.000764467 0.003186805 0.000684935 -0.001431645 0.002351780 0.000296041 -0.000123124 0.000890213 0.001242158 0.001937315 0.001195187 0.002233090 -0.002418906 -0.001870767 0.000837686 -0.000963830 0.000074767 0.000111977 0.001507906 0.003178006 0.000708034 -0.000293751 0.000393730 -0.002194104 0.000276245 -0.002491168 0.002550413 -0.001446706 0.002061831 0.001049572 -0.001212000 -0.001621567 -0.003556296 0.001457083 -0.001270956 -0.000866697 0.003611711 0.003675310 -0.000764185 0.000142545 -0.003687324 -0.000085984 -0.002139947 -0.000999774 0.000749386 -0.000408308 0.000922649 0.000995424 0.001271871 -0.000862695 0.001058035 -0.001725915 -0.003016980 -0.000538474 0.004986684 0.001831340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.288006300746 -688.288007044081 -0.000000743335 -688.288007029177 0.000000014904 -688.288007062396 -0.000000033219 -688.288007062626 -0.000000000231 -688.288007062663 -0.000000000036 -688.288007063 6 6.860715848217e+02 -2.851472617332e+03 8.655152041213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT10323.400S Fri Sep 30 02:00:21 2022 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 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 -0.631863 0.332311 0.327435 0.419972 0.430704 0.342684 -0.729535 0.296351 -0.762268 0.298502 0.401078 0.422235 -0.786792 0.304529 -0.682285 0.324430 -0.647985 0.349175 -0.706977 0.267376 0.415759 -0.732579 0.296114 0.405052 -0.681138 0.397955 0.329762 -0.00000 -19.14803 -19.14789 -19.14213 -19.14116 -19.11652 -19.11445 -19.11296 -19.11191 -19.11191 -1.04260 -1.03912 -1.02981 -1.02462 -1.01281 -1.00784 -0.99963 -0.99394 -0.99171 -0.56728 -0.56651 -0.55284 -0.55000 -0.53757 -0.52871 -0.52646 -0.52231 -0.52199 -0.45557 -0.43911 -0.43275 -0.40945 -0.40621 -0.39738 -0.38218 -0.37746 -0.35834 -0.34589 -0.34367 -0.33914 -0.33717 -0.32103 -0.31861 -0.31130 -0.30934 -0.30407 -0.00959 0.01491 0.03088 0.03906 0.04446 0.07303 0.09045 0.09744 0.10262 0.10567 0.10987 0.11918 0.12874 0.13423 0.14601 0.14766 0.15805 0.16313 0.17290 0.17812 0.18819 0.19669 0.19982 0.21217 0.21756 0.22195 0.22382 0.22792 0.23450 0.24282 0.24527 0.24819 0.25065 0.25687 0.25985 0.26590 0.27172 0.27325 0.28103 0.28327 0.29328 0.29524 0.29985 0.30247 0.31696 0.34488 0.35300 0.36339 0.41491 0.42388 0.44236 0.44998 0.48531 0.50050 0.51305 0.52502 0.52732 0.52848 0.54469 0.55505 0.56722 0.57304 0.57759 0.58915 0.59340 0.60099 0.61523 0.63032 0.64378 0.65944 0.67491 0.68924 0.90554 0.93030 0.94743 0.95959 0.96765 0.97609 0.98650 0.99436 0.99829 1.01013 1.02209 1.02746 1.03258 1.04011 1.04818 1.05290 1.05654 1.06054 1.06537 1.07821 1.09001 1.09733 1.10083 1.11135 1.11969 1.12869 1.17408 1.21681 1.24738 1.25812 1.26245 1.26692 1.27446 1.29175 1.31675 1.32135 1.32557 1.34269 1.35467 1.36357 1.37644 1.39497 1.40329 1.42001 1.42192 1.45154 1.45335 1.46735 1.47898 1.49129 1.50657 1.51419 1.55160 1.57010 1.57579 1.58654 1.60373 1.60909 1.62272 1.66153 1.68272 1.69147 1.71131 1.72724 1.73532 1.76751 1.77670 1.78797 1.81248 1.81941 1.82307 1.85330 2.01200 2.01754 2.02368 2.03557 2.04182 2.14782 2.20594 2.22940 2.25620 2.27603 2.28934 2.31329 2.32533 2.34337 2.35057 2.38330 2.38961 2.43910 2.46877 2.49865 2.50429 2.52479 2.54092 2.61583 2.63235 2.65664 2.65800 2.69743 2.70150 2.73641 2.75682 2.77102 2.78918 2.80829 2.83865 2.88645 3.05035 3.05489 3.07137 3.08105 3.10797 3.11347 3.11935 3.12018 3.13095 3.13720 3.14628 3.15819 3.15962 3.17548 3.18443 3.19582 3.21628 3.23318 3.27985 3.28803 3.30959 3.31602 3.32017 3.33656 3.33979 3.35427 3.38406 3.64928 3.68587 3.69305 3.70057 3.70500 3.72580 3.75153 3.76789 3.77384 3.87276 3.89544 3.89978 3.90139 3.91499 3.92874 3.94079 3.94755 3.95340 4.97303 4.98314 5.00286 5.00534 5.01701 5.02081 5.03807 5.03902 5.06896 5.37235 5.37841 5.38995 5.40446 5.41304 5.41625 5.43623 5.50921 5.55650 5.62997 5.64466 5.66220 5.66762 5.67757 5.68728 5.69741 5.72289 5.77379 49.87666 49.89553 49.89896 49.91028 49.92025 49.92853 49.94117 49.95976 49.96410 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 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 -0.634512 0.331760 0.330206 0.400093 0.420928 0.344795 -0.718076 0.301086 -0.746628 0.300412 0.382549 0.416000 -0.766377 0.308516 -0.677596 0.333531 -0.649412 0.349720 -0.705185 0.278135 0.398187 -0.721878 0.300172 0.386598 -0.677294 0.378148 0.336123 -0.00000 4.75916439e-01 -1.47540932e-01 2.54056086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2097 -0.3750 0.6457 1.4216 -71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908 -14.7484 -6.4549 21.2033 1.4918 5.4900 -3.7908 73.2552 -8.5242 3.1654 -8.4343 -0.3028 10.9909 -15.7996 1.1714 -1.9466 -1.8659 -1059.6467 -858.7645 -454.8953 23.1506 61.1329 1.8046 -57.7803 24.3582 5.6954 -405.9419 -319.9372 -141.6049 -6.5905 9.6768 5.4458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2880071 6.413E-9 2.072E-5 -4.416588,14.0541083,-9.6375204,7.4652966,-3.1811105,0.9571781 C01 [X(H18O9)] -0.3593445 -0.2296045 -0.3618876 0.000006884 -0.000012029 -0.000030177 -0.000006306 0.000010251 0.000041331 -0.000009191 0.000006630 0.000006682 -0.000010409 0.000011601 0.000032525 0.000023838 -0.000047342 0.000038885 -0.000015082 -0.000008228 -0.000008591 0.000020228 0.000020675 0.000000687 -0.000004780 -0.000008330 0.000007366 0.000003139 -0.000015164 0.000069546 -0.000004598 -0.000008613 -0.000026877 -0.000018691 -0.000007054 0.000000949 0.000014470 0.000035482 -0.000037557 -0.000034366 0.000015829 -0.000040691 0.000019309 -0.000001609 0.000005604 0.000001375 0.000029981 -0.000025624 -0.000004644 -0.000022872 -0.000015950 0.000022598 -0.000003110 0.000015896 -0.000009428 -0.000007861 0.000003401 0.000026694 -0.000029247 -0.000020738 -0.000000229 0.000016611 0.000013285 -0.000028354 0.000010288 -0.000000390 -0.000002663 -0.000008106 -0.000035133 0.000005229 0.000012185 0.000000037 0.000000519 0.000007065 0.000001196 -0.000011416 -0.000041586 -0.000017918 0.000013891 0.000013581 0.000005513 0.000001984 0.000030972 0.000016743 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1506,-.4872,1.676;1.8424,-1.264,1.1797;2.3185,.1879,.998;-2.0167,.4236,-1.516;-1.9873,-.7186,.3634;1.5088,.1229,-1.5855;1.9174,1.5178,-.3833;2.506,2.2284,-.655;-.4508,2.2868,.764;-.685,3.1554,1.1047;1.0944,1.9389,-.0447;-.4158,1.6601,1.5497;-1.7168,-1.4437,1.0093;-2.5164,-1.9269,1.2379;-2.2757,.5468,-.5765;-1.7478,1.2965,-.2497;1.1619,-.6445,-2.0744;1.0313,-1.3335,-1.3996;-1.2014,.1906,-3.0505;-1.4761,-.242,-3.8625;-.3126,-.1675,-2.809;.6752,-2.396,.1285;.7508,-3.3542,.0931;-.2351,-2.1881,.445;-.2706,.4406,2.614;.6397,.0972,2.4678;-.8506,-.2734,2.2969; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF31 gas EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1506,-.4872,1.676;1.8424,-1.264,1.1797;2.3185,.1879,.998;-2.0167,.4236,-1.516;-1.9873,-.7186,.3634;1.5088,.1229,-1.5855;1.9174,1.5178,-.3833;2.506,2.2284,-.655;-.4507,2.2868,.764;-.685,3.1554,1.1047;1.0944,1.9389,-.0447;-.4158,1.6601,1.5497;-1.7168,-1.4437,1.0093;-2.5164,-1.9269,1.2379;-2.2757,.5468,-.5765;-1.7478,1.2965,-.2497;1.1619,-.6445,-2.0744;1.0313,-1.3335,-1.3996;-1.2014,.1906,-3.0505;-1.4761,-.242,-3.8625;-.3126,-.1675,-2.809;.6752,-2.396,.1285;.7508,-3.3542,.0931;-.2351,-2.1881,.445;-.2706,.4406,2.614;.6397,.0972,2.4678;-.8506,-.2734,2.2969; Optimization 9Agua-solo CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 19 19 22 22 25 25 2 3 26 22 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 20 21 23 24 26 27 0.972 0.9715 1.8031 1.9362 0.9823 1.7532 1.008 1.6025 1.8863 0.9737 0.9618 0.9845 0.962 1.7783 1.0056 1.921 1.6251 0.9618 1.7516 1.9437 0.9734 0.9733 1.7151 0.9602 0.9882 0.9617 0.986 0.9839 0.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 9 6 6 18 4 4 20 2 2 23 12 12 26 1 13 1 1 1 2 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 26 26 22 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 15 18 21 21 20 21 21 23 24 24 26 27 27 25 25 104.7066 102.5701 103.0697 159.3281 119.9233 110.7552 107.0229 123.3136 107.1217 119.2065 101.7226 104.2328 96.5764 106.8977 109.0385 96.3748 124.4899 121.0342 95.2955 114.4823 105.9467 108.2752 160.1122 104.9298 107.5916 112.2388 131.8299 104.6276 107.5004 123.7133 105.0071 107.1283 104.3185 106.5053 104.2974 162.4845 157.4194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 15 13 7 7 9 17 13 15 13 7 7 9 17 13 4 5 6 11 12 21 24 4 5 6 11 12 21 24 19 15 17 9 25 19 22 19 15 17 9 25 19 22 1 3 2 1 3 5 7 1 3 2 1 3 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.7239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7608 172.5825 166.2434 172.3757 170.4421 167.0418 182.2825 183.603 171.0303 186.0291 187.8454 172.9937 178.2391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 26 2 3 1 1 6 6 6 8 8 8 8 8 11 11 10 10 11 11 16 16 14 14 24 24 27 27 5 5 14 14 27 27 5 5 16 16 10 11 12 5 14 24 4 5 6 6 18 18 12 27 12 26 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 9 13 13 13 15 15 17 17 17 17 25 25 25 25 2 2 26 26 22 22 9 9 9 9 9 9 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 16 16 16 27 27 27 16 16 19 19 19 19 26 26 27 27 22 22 25 25 23 24 10 12 16 10 12 16 18 21 18 21 26 27 26 27 26 27 4 16 4 16 4 16 2 23 2 23 2 23 20 21 20 21 15 15 15 25 25 25 9 9 4 20 4 20 1 1 13 13 -71.9342 35.407 -60.1792 48.4103 -157.2315 -34.1771 -151.3768 90.5788 -7.7989 -14.789 -132.8334 128.7889 150.1007 -93.5015 -84.0407 32.357 -124.7431 126.9921 6.5208 -101.744 111.3002 3.0354 -105.9913 137.396 33.2776 -83.3351 129.5829 12.9703 92.8517 -133.2295 -138.2058 -4.2871 -4.3567 129.562 84.2902 -44.3775 -161.0307 70.3016 -138.7913 78.9355 -24.9651 -46.7069 -160.8207 63.1697 -113.9796 9.2677 -64.5999 152.0557 47.8758 -95.4686 -45.2224 66.3473 39.4785 -70.502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00051 0.00058 0.00073 0.00120 0.00159 0.00171 0.00291 0.00310 0.00380 0.00436 0.00508 0.00528 0.00555 0.00628 0.00767 0.00820 0.00898 0.00902 0.01010 0.01077 0.01097 0.01140 0.01181 0.01314 0.01374 0.01448 0.01493 0.01559 0.01629 0.01788 0.01848 0.01929 0.02016 0.02082 0.02096 0.02250 0.02269 0.02424 0.02487 0.02640 0.02839 0.03055 0.03236 0.04450 0.04647 0.04752 0.05337 0.05646 0.06559 0.07036 0.07635 0.08217 0.09645 0.12037 0.15066 0.37726 0.39045 0.41528 0.43079 0.44172 0.45178 0.45904 0.46706 0.46813 0.48054 0.48897 0.49325 0.49942 0.53964 0.54055 0.54116 0.54146 0.54614 1.07232 Angle between quadratic step and forces= 82.98 degrees. 1 2 3 0.00101769 0.00000176 0.00000000 0.00000200 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.83681 1.83578 3.40737 3.65893 1.85634 3.31315 1.90483 3.02827 3.56455 1.84011 1.81757 1.86052 1.81801 3.36053 1.90035 3.63025 3.07095 1.81758 3.31000 3.67298 1.83947 1.83921 3.24104 1.81451 1.86736 1.81744 1.86318 1.85924 1.83872 1.82747 1.79019 1.79890 2.78080 2.09306 1.93304 1.86790 2.15223 1.86963 2.08055 1.77540 1.81921 1.68558 1.86572 1.90308 1.68206 2.17276 2.11244 1.66322 1.99809 1.84912 1.88976 2.79448 1.83137 1.87783 1.95894 2.30087 1.82610 1.87624 2.15920 1.83272 1.86974 1.82070 1.85887 1.82033 2.83589 2.74749 2.92733 3.03270 3.01213 2.90149 3.00852 2.97478 2.91543 3.18143 3.20448 2.98504 3.24682 3.27852 3.01931 3.11086 -1.25549 0.61797 -1.05032 0.84492 -2.74421 -0.59650 -2.64202 1.58090 -0.13612 -0.25812 -2.31838 2.24779 2.61975 -1.63191 -1.46679 0.56474 -2.17718 2.21643 0.11381 -1.77577 1.94255 0.05298 -1.84990 2.39801 0.58080 -1.45447 2.26165 0.22637 1.62057 -2.32529 -2.41215 -0.07482 -0.07604 2.26128 1.47114 -0.77453 -2.81052 1.22699 -2.42237 1.37768 -0.43572 -0.81519 -2.80685 1.10252 -1.98932 0.16175 -1.12748 2.65387 0.83559 -1.66624 -0.78928 1.15798 0.68903 -1.23049 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00005 -0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 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-0.00005 -0.00009 -0.00002 0.00001 0.00002 -0.00011 0.00001 0.00019 -0.00064 -0.00006 0.00076 -0.00011 0.00003 0.00076 0.00045 -0.00126 0.00012 -0.00030 0.00048 0.00015 -0.00009 -0.00034 -0.00026 -0.00046 0.00097 -0.00025 -0.00018 -0.00034 0.00093 -0.00001 -0.00027 -0.00043 0.00175 0.00073 0.00024 -0.00033 -0.00115 0.00005 0.00010 0.00013 0.00006 -0.00020 -0.00016 -0.00073 -0.00037 -0.00051 -0.00016 -0.00048 -0.00001 0.00015 0.00016 0.00008 0.00005 -0.00047 0.00103 -0.00023 -0.00006 0.00672 0.00609 0.00047 0.00035 -0.00541 -0.00670 0.00265 0.00155 0.00105 0.00388 0.00277 0.00228 -0.00113 -0.00178 -0.00036 -0.00101 -0.00137 -0.00137 0.00009 0.00008 -0.00025 -0.00026 0.00023 0.00090 0.00004 0.00070 0.00087 0.00154 0.00157 0.00028 0.00149 0.00020 0.00164 0.00035 0.00368 0.00030 0.00281 -0.00057 0.00123 0.00183 0.00162 -0.00273 -0.00249 -0.00272 -0.00222 -0.00281 0.00011 -0.00337 -0.00026 -0.00374 -0.00139 -0.00119 0.00223 0.00204 -0.00007 0.00003 -0.00016 0.00126 -0.00014 0.00082 -0.00031 0.00137 0.00115 -0.00007 -0.00003 0.00001 -0.00005 -0.00034 -0.00024 0.00020 0.00071 -0.00003 -0.00021 0.00198 -0.00005 0.00004 0.00043 -0.00005 -0.00009 -0.00002 0.00001 0.00002 -0.00011 0.00001 0.00019 -0.00064 -0.00006 0.00076 -0.00011 0.00003 0.00075 0.00045 -0.00126 0.00012 -0.00030 0.00048 0.00015 -0.00009 -0.00034 -0.00026 -0.00045 0.00097 -0.00025 -0.00018 -0.00034 0.00093 -0.00001 -0.00027 -0.00043 0.00175 0.00073 0.00023 -0.00033 -0.00115 0.00005 0.00010 0.00013 0.00006 -0.00020 -0.00016 -0.00073 -0.00037 -0.00051 -0.00016 -0.00048 -0.00001 0.00015 0.00016 0.00008 0.00005 -0.00047 0.00103 -0.00023 -0.00006 0.00672 0.00609 0.00048 0.00035 -0.00541 -0.00670 0.00266 0.00155 0.00105 0.00388 0.00277 0.00228 -0.00113 -0.00178 -0.00036 -0.00101 -0.00137 -0.00137 0.00009 0.00008 -0.00025 -0.00025 0.00023 0.00089 0.00004 0.00070 0.00087 0.00154 0.00157 0.00028 0.00149 0.00020 0.00164 0.00035 0.00368 0.00030 0.00281 -0.00057 0.00123 0.00183 0.00162 -0.00273 -0.00249 -0.00272 -0.00222 -0.00281 0.00011 -0.00337 -0.00026 -0.00374 -0.00139 -0.00119 0.00222 0.00204 1.83674 1.83581 3.40722 3.66018 1.85620 3.31396 1.90452 3.02964 3.56570 1.84004 1.81755 1.86053 1.81796 3.36019 1.90012 3.63045 3.07167 1.81755 3.30979 3.67495 1.83942 1.83925 3.24148 1.81446 1.86727 1.81742 1.86319 1.85925 1.83861 1.82749 1.79038 1.79826 2.78074 2.09382 1.93294 1.86793 2.15298 1.87007 2.07928 1.77551 1.81890 1.68606 1.86586 1.90299 1.68172 2.17250 2.11199 1.66419 1.99784 1.84894 1.88942 2.79541 1.83136 1.87756 1.95851 2.30261 1.82683 1.87647 2.15888 1.83157 1.86979 1.82080 1.85900 1.82040 2.83569 2.74733 2.92660 3.03232 3.01162 2.90134 3.00804 2.97477 2.91558 3.18159 3.20455 2.98509 3.24635 3.27955 3.01908 3.11080 -1.24877 0.62406 -1.04985 0.84527 -2.74962 -0.60320 -2.63937 1.58244 -0.13507 -0.25423 -2.31561 2.25007 2.61862 -1.63369 -1.46715 0.56373 -2.17855 2.21506 0.11390 -1.77568 1.94230 0.05272 -1.84966 2.39891 0.58084 -1.45377 2.26252 0.22791 1.62214 -2.32501 -2.41065 -0.07462 -0.07440 2.26163 1.47482 -0.77424 -2.80770 1.22643 -2.42113 1.37951 -0.43410 -0.81791 -2.80934 1.09980 -1.99154 0.15894 -1.12737 2.65051 0.83533 -1.66998 -0.79067 1.15679 0.69125 -1.22846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000018 0.004027 0.001018 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.353382e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.6233540892 27 27 27 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) -0.0255327633 0.000000 0.971997 0.000000 0.971452 1.538807 0.000000 5.327751 5.000784 5.017011 0.000000 4.347190 3.953490 4.445720 2.199469 0.000000 3.379534 3.111400 2.708170 3.539057 4.090077 0.000000 2.883631 3.191765 1.958967 4.237689 4.561345 1.886281 0.000000 3.596440 4.000423 2.632682 4.945053 5.469113 2.508626 0.961818 0.000000 3.910684 4.247293 3.482631 3.334970 3.399087 3.747295 2.741482 3.280116 0.000000 4.651376 5.091645 4.223547 4.013062 4.153788 4.609355 3.415891 3.760075 0.962049 0.000000 3.156315 3.509618 2.377318 3.760312 4.089688 2.417359 0.984544 1.564886 1.778318 2.442786 0.000000 3.348556 3.713058 3.154036 3.672970 3.087957 3.987026 3.033225 3.704078 1.005624 1.583181 2.213680 0.000000 4.039304 3.567829 4.352745 3.154986 1.007992 4.426266 4.890575 5.838328 3.947064 4.714403 4.522795 3.408565 0.000000 4.903593 4.409307 5.282684 3.654954 1.582641 5.326876 5.844100 6.787783 4.716638 5.403905 5.443110 4.168546 0.961823 0.000000 5.072978 4.829335 4.869825 0.982331 1.602490 3.939645 4.308461 5.069387 2.855664 3.487375 3.684891 3.036388 2.605620 3.077236 0.000000 4.699651 4.635582 4.395501 1.561384 2.119857 3.710437 3.674325 4.373484 1.921047 2.533691 2.921075 2.268083 3.015678 3.632328 0.973408 0.000000 3.881681 3.381671 3.386754 3.399477 3.983136 0.973744 2.847106 3.474808 4.387364 5.287409 3.286003 4.575366 4.293600 5.113307 3.934513 3.945033 0.000000 3.380564 2.704666 3.117730 3.520155 3.549299 1.543940 3.154101 3.926366 4.470325 5.419189 3.542372 4.444539 3.656070 4.460306 3.892248 3.995301 0.973266 0.000000 5.833963 5.410666 5.364739 1.753241 3.619268 3.081596 4.313061 4.861631 4.416751 5.130571 4.166766 4.892723 4.406696 4.960243 2.720672 3.060466 2.689884 3.167571 0.000000 6.624812 6.122152 6.181338 2.498260 4.283259 3.772018 5.168967 5.678754 5.371264 6.069748 5.093092 5.833906 5.023580 5.471293 3.472682 3.936178 3.212286 3.680296 0.960197 0.000000 5.126905 4.664369 4.641439 2.219313 3.629361 2.213410 3.701050 4.280745 4.336939 5.147630 3.749431 4.727527 4.263815 4.932527 3.057519 3.279252 1.715087 2.269862 0.988163 1.571335 0.000000 2.866250 1.936220 3.183354 4.230973 3.155537 3.158720 4.138069 5.034982 4.858016 5.798445 4.358612 4.434243 2.721138 3.411322 4.226751 4.432654 2.856116 1.894883 4.507585 5.019527 3.817191 0.000000 3.561547 2.596351 3.977852 4.951751 3.809972 3.934711 5.032341 5.899595 5.806366 6.742376 5.305996 5.350289 3.252471 3.744617 4.982562 5.290437 3.494178 2.527759 5.124322 5.503726 4.439336 0.961748 0.000000 3.178018 2.389496 3.531637 3.720333 2.288220 3.536230 4.365040 5.313100 4.491391 5.402852 4.363432 4.007697 1.751578 2.429218 3.561952 3.861731 3.268321 2.395115 4.337166 4.886936 3.831152 0.985953 1.567035 0.000000 2.757299 3.070487 3.062493 4.483961 3.058739 4.571939 3.864139 4.646699 2.619761 3.133642 3.343147 1.625079 2.866527 3.541513 3.769717 3.333877 5.020957 4.577217 5.745895 6.622976 5.457156 3.888312 4.668898 3.408175 0.000000 1.803104 2.226841 2.233185 4.799421 3.463436 4.145532 3.432184 4.216301 2.981022 3.600791 3.148264 2.097547 3.170945 3.945995 4.239110 3.810930 4.631901 4.142125 5.818154 6.683205 5.368670 3.419112 4.190930 3.174853 0.983865 0.000000 3.072144 3.079239 3.455918 4.047762 2.286681 4.560370 4.249031 5.122466 3.010731 3.634007 3.763068 2.118038 1.943656 2.574974 3.310665 3.123247 4.826606 4.281270 5.379021 6.191198 5.135329 3.396426 4.112455 2.733905 0.973009 1.545173 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3569,1.4357,.2548;-1.7655,1.4913,1.0242;-1.8074,1.7073,-.4988;2.1635,-1.3455,-.2101;.4373,-1.7911,1.0781;.8905,1.9409,-.5329;-.4038,1.5944,-1.8607;-.3907,2.0907,-2.6845;-.5772,-1.1312,-2.0982;-.82,-1.6398,-2.878;-.4115,.6394,-2.0996;-1.3046,-1.2678,-1.4174;-.2486,-1.643,1.8017;-.1458,-2.3593,2.4352;1.3912,-1.9525,-.1994;.8733,-1.7405,-.9958;1.4896,1.9567,.2345;.9291,1.7229,.9951;3.2759,.0085,-.2646;4.1396,.1441,.1324;2.7211,.7963,-.0452;-.3269,1.0416,2.2396;-.3042,1.3105,3.1627;-.2769,.057,2.2227;-2.3198,-1.2917,-.1487;-2.5248,-.3437,.0168;-1.7918,-1.5615,.6228; 0.7732093 0.6438098 0.6176934 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= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.288007062682 -688.288007063 1 6.860715805912e+02 -2.851472591576e+03 8.655151825960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.93D+01 1.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.90D+00 2.48D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.66D-02 1.70D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.93D-05 9.38D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.82D-08 2.00D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.18D-11 5.00D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.52D-14 2.21D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 2.93D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.733 -0.190 78.381 -0.849 -0.216 80.503 90.936 -0.123 91.841 -0.261 -0.567 96.676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4251S Fri Sep 30 02:09:41 2022 -19.14803 -19.14789 -19.14213 -19.14116 -19.11652 -19.11445 -19.11296 -19.11191 -19.11191 -1.04260 -1.03912 -1.02981 -1.02462 -1.01281 -1.00784 -0.99963 -0.99394 -0.99171 -0.56728 -0.56651 -0.55284 -0.55000 -0.53757 -0.52871 -0.52646 -0.52231 -0.52199 -0.45557 -0.43911 -0.43275 -0.40945 -0.40621 -0.39738 -0.38218 -0.37746 -0.35834 -0.34589 -0.34367 -0.33914 -0.33717 -0.32103 -0.31861 -0.31130 -0.30934 -0.30407 -0.00959 0.01491 0.03088 0.03906 0.04446 0.07303 0.09045 0.09744 0.10262 0.10567 0.10987 0.11918 0.12874 0.13423 0.14601 0.14766 0.15805 0.16313 0.17290 0.17812 0.18819 0.19669 0.19982 0.21217 0.21756 0.22195 0.22382 0.22792 0.23450 0.24282 0.24527 0.24819 0.25065 0.25687 0.25985 0.26590 0.27172 0.27325 0.28103 0.28327 0.29328 0.29524 0.29985 0.30247 0.31696 0.34488 0.35300 0.36339 0.41491 0.42388 0.44236 0.44998 0.48531 0.50050 0.51305 0.52502 0.52732 0.52848 0.54469 0.55505 0.56722 0.57304 0.57759 0.58915 0.59340 0.60099 0.61523 0.63032 0.64378 0.65944 0.67491 0.68924 0.90554 0.93030 0.94743 0.95959 0.96765 0.97609 0.98650 0.99436 0.99829 1.01013 1.02209 1.02746 1.03258 1.04011 1.04818 1.05290 1.05654 1.06054 1.06537 1.07821 1.09001 1.09733 1.10083 1.11135 1.11969 1.12869 1.17408 1.21681 1.24738 1.25812 1.26245 1.26692 1.27446 1.29175 1.31675 1.32135 1.32557 1.34269 1.35467 1.36357 1.37644 1.39497 1.40329 1.42001 1.42192 1.45154 1.45335 1.46735 1.47898 1.49129 1.50657 1.51419 1.55160 1.57010 1.57579 1.58654 1.60373 1.60909 1.62272 1.66153 1.68272 1.69147 1.71131 1.72724 1.73532 1.76751 1.77670 1.78797 1.81248 1.81941 1.82307 1.85330 2.01200 2.01754 2.02368 2.03557 2.04182 2.14782 2.20594 2.22940 2.25620 2.27603 2.28934 2.31329 2.32533 2.34337 2.35057 2.38330 2.38961 2.43910 2.46877 2.49865 2.50429 2.52479 2.54092 2.61583 2.63235 2.65664 2.65800 2.69743 2.70150 2.73641 2.75682 2.77102 2.78918 2.80829 2.83865 2.88645 3.05035 3.05489 3.07137 3.08105 3.10797 3.11347 3.11935 3.12018 3.13095 3.13720 3.14628 3.15819 3.15962 3.17548 3.18443 3.19582 3.21628 3.23318 3.27985 3.28803 3.30959 3.31602 3.32017 3.33656 3.33979 3.35427 3.38406 3.64928 3.68587 3.69305 3.70057 3.70500 3.72580 3.75153 3.76789 3.77384 3.87276 3.89544 3.89978 3.90139 3.91499 3.92874 3.94079 3.94755 3.95340 4.97303 4.98314 5.00286 5.00534 5.01701 5.02081 5.03807 5.03902 5.06896 5.37235 5.37841 5.38995 5.40446 5.41304 5.41625 5.43623 5.50921 5.55650 5.62997 5.64466 5.66220 5.66762 5.67757 5.68728 5.69741 5.72289 5.77379 49.87666 49.89553 49.89896 49.91028 49.92025 49.92853 49.94117 49.95976 49.96410 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 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 -0.634512 0.331759 0.330206 0.400093 0.420928 0.344795 -0.718076 0.301086 -0.746628 0.300412 0.382549 0.416000 -0.766377 0.308516 -0.677596 0.333531 -0.649412 0.349720 -0.705185 0.278134 0.398187 -0.721878 0.300172 0.386598 -0.677294 0.378148 0.336123 -0.00000 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 0.027453 -0.034441 -0.030216 -0.036933 0.056028 0.045103 -0.028864 -0.035108 0.036977 0.00000 4.75915494e-01 -1.47541244e-01 2.54055993e-01 7.97333028e+01 -1.89902985e-01 7.83807860e+01 -8.48535761e-01 -2.15891741e-01 8.05031570e+01 0.0008 0.0009 0.0011 0.3657 5.0116 5.2512 55.9394 63.0901 66.5278 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.2880071 2.147E-9 2.073E-5 0.228892 0.2497317 -688.0382754 -688.0373312 -688.1062639 -4.4165865,14.0541053,-9.6375188,7.4652964,-3.1811101,0.9571804 C01 [X(H18O9)] -0.3593444 -0.2296043 -0.3618866 -0.881357 0.0466214 0.0276047 0.0380835 -0.7688934 0.0020282 0.0637388 -0.0093896 -0.5770995 0.3986404 0.09414 0.0963721 0.0988366 0.4495796 0.1109641 0.0709766 0.0692157 0.2882045 0.3244395 -0.0105661 0.0133553 -0.0152277 0.4454477 -0.1676805 0.0197829 -0.1234734 0.3414172 0.3484061 -0.0552116 -0.145028 -0.0708386 0.2463331 0.1283404 -0.1415325 0.0902662 0.8024681 0.2295862 -0.0914497 0.0888106 -0.1030564 0.8052274 -0.4384516 0.0903158 -0.4236311 0.6283814 0.3188412 0.0851589 0.036377 0.1012543 0.5148427 0.1979291 0.0224276 0.1420545 0.3503849 -0.7883832 0.0251309 0.054091 0.066144 -0.6081952 -0.0720248 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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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1506,-.4872,1.676;1.8424,-1.264,1.1797;2.3185,.1879,.998;-2.0167,.4236,-1.516;-1.9873,-.7186,.3634;1.5088,.1229,-1.5855;1.9174,1.5178,-.3833;2.506,2.2284,-.655;-.4507,2.2868,.764;-.685,3.1554,1.1047;1.0944,1.9389,-.0447;-.4158,1.6601,1.5497;-1.7168,-1.4437,1.0093;-2.5164,-1.9269,1.2379;-2.2757,.5468,-.5765;-1.7478,1.2965,-.2497;1.1619,-.6445,-2.0744;1.0313,-1.3335,-1.3996;-1.2014,.1906,-3.0505;-1.4761,-.242,-3.8625;-.3126,-.1675,-2.809;.6752,-2.396,.1285;.7508,-3.3542,.0931;-.2351,-2.1881,.445;-.2706,.4406,2.614;.6397,.0972,2.4678;-.8506,-.2734,2.2969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.6233540892 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 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0.960197 0.000000 5.126905 4.664369 4.641439 2.219313 3.629361 2.213410 3.701050 4.280745 4.336939 5.147630 3.749431 4.727527 4.263815 4.932527 3.057519 3.279252 1.715087 2.269862 0.988163 1.571335 0.000000 2.866250 1.936220 3.183354 4.230973 3.155537 3.158720 4.138069 5.034982 4.858016 5.798445 4.358612 4.434243 2.721138 3.411322 4.226751 4.432654 2.856116 1.894883 4.507585 5.019527 3.817191 0.000000 3.561547 2.596351 3.977852 4.951751 3.809972 3.934711 5.032341 5.899595 5.806366 6.742376 5.305996 5.350289 3.252471 3.744617 4.982562 5.290437 3.494178 2.527759 5.124322 5.503726 4.439336 0.961748 0.000000 3.178018 2.389496 3.531637 3.720333 2.288220 3.536230 4.365040 5.313100 4.491391 5.402852 4.363432 4.007697 1.751578 2.429218 3.561952 3.861731 3.268321 2.395115 4.337166 4.886936 3.831152 0.985953 1.567035 0.000000 2.757299 3.070487 3.062493 4.483961 3.058739 4.571939 3.864139 4.646699 2.619761 3.133642 3.343147 1.625079 2.866527 3.541513 3.769717 3.333877 5.020957 4.577217 5.745895 6.622976 5.457156 3.888312 4.668898 3.408175 0.000000 1.803104 2.226841 2.233185 4.799421 3.463436 4.145532 3.432184 4.216301 2.981022 3.600791 3.148264 2.097547 3.170945 3.945995 4.239110 3.810930 4.631901 4.142125 5.818154 6.683205 5.368670 3.419112 4.190930 3.174853 0.983865 0.000000 3.072144 3.079239 3.455918 4.047762 2.286681 4.560370 4.249031 5.122466 3.010731 3.634007 3.763068 2.118038 1.943656 2.574974 3.310665 3.123247 4.826606 4.281270 5.379021 6.191198 5.135329 3.396426 4.112455 2.733905 0.973009 1.545173 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3569,1.4357,.2548;-1.7655,1.4913,1.0242;-1.8074,1.7073,-.4988;2.1635,-1.3455,-.2101;.4373,-1.7911,1.0781;.8905,1.9409,-.5329;-.4038,1.5944,-1.8607;-.3907,2.0907,-2.6845;-.5772,-1.1312,-2.0982;-.82,-1.6398,-2.878;-.4115,.6394,-2.0996;-1.3046,-1.2678,-1.4174;-.2486,-1.643,1.8017;-.1458,-2.3593,2.4352;1.3912,-1.9525,-.1994;.8733,-1.7405,-.9958;1.4896,1.9567,.2345;.9291,1.7229,.9951;3.2759,.0085,-.2646;4.1396,.1441,.1324;2.7211,.7963,-.0452;-.3269,1.0416,2.2396;-.3042,1.3105,3.1627;-.2769,.057,2.2227;-2.3198,-1.2917,-.1487;-2.5248,-.3437,.0168;-1.7918,-1.5615,.6228; 0.7732093 0.6438098 0.6176934 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= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.288007062678 -688.288007063 1 6.860715868119e+02 -2.851472593106e+03 8.655151779055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT69.300S Fri Sep 30 02:09:51 2022 -19.14803 -19.14789 -19.14213 -19.14116 -19.11652 -19.11445 -19.11296 -19.11191 -19.11191 -1.04260 -1.03912 -1.02981 -1.02462 -1.01281 -1.00784 -0.99963 -0.99394 -0.99171 -0.56728 -0.56651 -0.55284 -0.55000 -0.53757 -0.52871 -0.52646 -0.52231 -0.52199 -0.45557 -0.43911 -0.43275 -0.40945 -0.40621 -0.39738 -0.38218 -0.37746 -0.35834 -0.34589 -0.34367 -0.33914 -0.33717 -0.32103 -0.31861 -0.31130 -0.30934 -0.30407 -0.00959 0.01491 0.03088 0.03906 0.04446 0.07303 0.09045 0.09744 0.10262 0.10567 0.10987 0.11918 0.12874 0.13423 0.14601 0.14766 0.15805 0.16313 0.17290 0.17812 0.18819 0.19669 0.19982 0.21217 0.21756 0.22195 0.22382 0.22792 0.23450 0.24282 0.24527 0.24819 0.25065 0.25687 0.25985 0.26590 0.27172 0.27325 0.28103 0.28327 0.29328 0.29524 0.29985 0.30247 0.31696 0.34488 0.35300 0.36339 0.41491 0.42388 0.44236 0.44998 0.48531 0.50050 0.51305 0.52502 0.52732 0.52848 0.54469 0.55505 0.56722 0.57304 0.57759 0.58915 0.59340 0.60099 0.61523 0.63032 0.64378 0.65944 0.67491 0.68924 0.90554 0.93030 0.94743 0.95959 0.96765 0.97609 0.98650 0.99436 0.99829 1.01013 1.02209 1.02746 1.03258 1.04011 1.04818 1.05290 1.05654 1.06054 1.06537 1.07821 1.09001 1.09733 1.10083 1.11135 1.11969 1.12869 1.17408 1.21681 1.24738 1.25812 1.26245 1.26692 1.27446 1.29175 1.31675 1.32135 1.32557 1.34269 1.35467 1.36357 1.37644 1.39497 1.40329 1.42001 1.42192 1.45154 1.45335 1.46735 1.47898 1.49129 1.50657 1.51419 1.55160 1.57010 1.57579 1.58654 1.60373 1.60909 1.62272 1.66153 1.68272 1.69147 1.71131 1.72724 1.73532 1.76751 1.77670 1.78797 1.81248 1.81941 1.82307 1.85330 2.01200 2.01754 2.02368 2.03557 2.04182 2.14782 2.20594 2.22940 2.25620 2.27603 2.28934 2.31329 2.32533 2.34337 2.35057 2.38330 2.38961 2.43910 2.46877 2.49865 2.50429 2.52479 2.54092 2.61583 2.63235 2.65664 2.65800 2.69743 2.70150 2.73641 2.75682 2.77102 2.78918 2.80829 2.83865 2.88645 3.05035 3.05489 3.07137 3.08105 3.10797 3.11347 3.11935 3.12018 3.13095 3.13720 3.14628 3.15819 3.15962 3.17548 3.18443 3.19582 3.21628 3.23318 3.27985 3.28803 3.30959 3.31602 3.32017 3.33656 3.33979 3.35427 3.38406 3.64928 3.68587 3.69305 3.70057 3.70500 3.72580 3.75153 3.76789 3.77384 3.87276 3.89544 3.89978 3.90139 3.91499 3.92874 3.94079 3.94755 3.95340 4.97303 4.98314 5.00286 5.00534 5.01701 5.02081 5.03807 5.03902 5.06896 5.37235 5.37841 5.38995 5.40446 5.41304 5.41625 5.43623 5.50921 5.55650 5.62997 5.64466 5.66220 5.66762 5.67757 5.68728 5.69741 5.72289 5.77379 49.87666 49.89553 49.89896 49.91028 49.92025 49.92853 49.94117 49.95976 49.96410 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 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 -0.634513 0.331760 0.330206 0.400093 0.420928 0.344795 -0.718076 0.301086 -0.746627 0.300412 0.382549 0.416000 -0.766377 0.308516 -0.677597 0.333531 -0.649412 0.349720 -0.705185 0.278134 0.398187 -0.721878 0.300172 0.386598 -0.677295 0.378148 0.336123 -0.00000 1.2097 -0.3750 0.6457 1.4216 -71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908 -14.7484 -6.4549 21.2033 1.4918 5.4900 -3.7908 73.2552 -8.5242 3.1654 -8.4343 -0.3028 10.9909 -15.7996 1.1714 -1.9466 -1.8659 -1059.6468 -858.7645 -454.8953 23.1506 61.1329 1.8046 -57.7803 24.3582 5.6954 -405.9419 -319.9372 -141.6049 -6.5905 9.6768 5.4458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2880071 RMSD=3.341e-09 Dipole=-0.3593445,-0.2296045,-0.3618881 Quadrupole=-4.416588,14.0541104,-9.6375225,7.4652971,-3.1811125,0.9571775 PG=C01 [X(H18O9)] 0 2.1505514848 -0.487191642 1.6760062468 0 1.8423994077 -1.2640271268 1.179672078 0 2.3185262297 0.1879463808 0.9980001641 0 -2.0167432973 0.4236042726 -1.5160206928 0 -1.9872571264 -0.7186368083 0.3633618684 0 1.5088292374 0.1228770473 -1.5854745757 0 1.9174197468 1.5178426004 -0.3833178928 0 2.5059772782 2.2283843824 -0.6550242446 0 -0.450750134 2.2867676754 0.7639607418 0 -0.6849682927 3.1554345307 1.1046934508 0 1.0943829696 1.9389012084 -0.0447227495 0 -0.4157535706 1.6601198474 1.5496882419 0 -1.7168294345 -1.4436692423 1.0093062004 0 -2.5164046783 -1.9269158312 1.2379000978 0 -2.2757481407 0.5468325668 -0.5764964273 0 -1.7477942206 1.2964724531 -0.2496524529 0 1.1619221422 -0.6444650287 -2.0743705756 0 1.0312719415 -1.3335323392 -1.3995645015 0 -1.2013782436 0.1906248525 -3.0505417916 0 -1.476148913 -0.2420405968 -3.8625026834 0 -0.3126317717 -0.1675309137 -2.8090462737 0 0.67517198 -2.3960464597 0.1284536319 0 0.7507748695 -3.3541645485 0.093062323 0 -0.2351223697 -2.1880939134 0.4450342533 0 -0.2706262155 0.4406290333 2.6139535411 0 0.6397057741 0.0972073473 2.4678451446 0 -0.8505869586 -0.2734351021 2.2969302704 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1506,-.4872,1.676;1.8424,-1.264,1.1797;2.3185,.1879,.998;-2.0167,.4236,-1.516;-1.9873,-.7186,.3634;1.5088,.1229,-1.5855;1.9174,1.5178,-.3833;2.506,2.2284,-.655;-.4507,2.2868,.764;-.685,3.1554,1.1047;1.0944,1.9389,-.0447;-.4158,1.6601,1.5497;-1.7168,-1.4437,1.0093;-2.5164,-1.9269,1.2379;-2.2757,.5468,-.5765;-1.7478,1.2965,-.2497;1.1619,-.6445,-2.0744;1.0313,-1.3335,-1.3996;-1.2014,.1906,-3.0505;-1.4761,-.242,-3.8625;-.3126,-.1675,-2.809;.6752,-2.396,.1285;.7508,-3.3542,.0931;-.2351,-2.1881,.445;-.2706,.4406,2.614;.6397,.0972,2.4678;-.8506,-.2734,2.2969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.6233540892 27 27 27 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) -0.0255327633 0.000000 0.971997 0.000000 0.971452 1.538807 0.000000 5.327751 5.000784 5.017011 0.000000 4.347190 3.953490 4.445720 2.199469 0.000000 3.379534 3.111400 2.708170 3.539057 4.090077 0.000000 2.883631 3.191765 1.958967 4.237689 4.561345 1.886281 0.000000 3.596440 4.000423 2.632682 4.945053 5.469113 2.508626 0.961818 0.000000 3.910684 4.247293 3.482631 3.334970 3.399087 3.747295 2.741482 3.280116 0.000000 4.651376 5.091645 4.223547 4.013062 4.153788 4.609355 3.415891 3.760075 0.962049 0.000000 3.156315 3.509618 2.377318 3.760312 4.089688 2.417359 0.984544 1.564886 1.778318 2.442786 0.000000 3.348556 3.713058 3.154036 3.672970 3.087957 3.987026 3.033225 3.704078 1.005624 1.583181 2.213680 0.000000 4.039304 3.567829 4.352745 3.154986 1.007992 4.426266 4.890575 5.838328 3.947064 4.714403 4.522795 3.408565 0.000000 4.903593 4.409307 5.282684 3.654954 1.582641 5.326876 5.844100 6.787783 4.716638 5.403905 5.443110 4.168546 0.961823 0.000000 5.072978 4.829335 4.869825 0.982331 1.602490 3.939645 4.308461 5.069387 2.855664 3.487375 3.684891 3.036388 2.605620 3.077236 0.000000 4.699651 4.635582 4.395501 1.561384 2.119857 3.710437 3.674325 4.373484 1.921047 2.533691 2.921075 2.268083 3.015678 3.632328 0.973408 0.000000 3.881681 3.381671 3.386754 3.399477 3.983136 0.973744 2.847106 3.474808 4.387364 5.287409 3.286003 4.575366 4.293600 5.113307 3.934513 3.945033 0.000000 3.380564 2.704666 3.117730 3.520155 3.549299 1.543940 3.154101 3.926366 4.470325 5.419189 3.542372 4.444539 3.656070 4.460306 3.892248 3.995301 0.973266 0.000000 5.833963 5.410666 5.364739 1.753241 3.619268 3.081596 4.313061 4.861631 4.416751 5.130571 4.166766 4.892723 4.406696 4.960243 2.720672 3.060466 2.689884 3.167571 0.000000 6.624812 6.122152 6.181338 2.498260 4.283259 3.772018 5.168967 5.678754 5.371264 6.069748 5.093092 5.833906 5.023580 5.471293 3.472682 3.936178 3.212286 3.680296 0.960197 0.000000 5.126905 4.664369 4.641439 2.219313 3.629361 2.213410 3.701050 4.280745 4.336939 5.147630 3.749431 4.727527 4.263815 4.932527 3.057519 3.279252 1.715087 2.269862 0.988163 1.571335 0.000000 2.866250 1.936220 3.183354 4.230973 3.155537 3.158720 4.138069 5.034982 4.858016 5.798445 4.358612 4.434243 2.721138 3.411322 4.226751 4.432654 2.856116 1.894883 4.507585 5.019527 3.817191 0.000000 3.561547 2.596351 3.977852 4.951751 3.809972 3.934711 5.032341 5.899595 5.806366 6.742376 5.305996 5.350289 3.252471 3.744617 4.982562 5.290437 3.494178 2.527759 5.124322 5.503726 4.439336 0.961748 0.000000 3.178018 2.389496 3.531637 3.720333 2.288220 3.536230 4.365040 5.313100 4.491391 5.402852 4.363432 4.007697 1.751578 2.429218 3.561952 3.861731 3.268321 2.395115 4.337166 4.886936 3.831152 0.985953 1.567035 0.000000 2.757299 3.070487 3.062493 4.483961 3.058739 4.571939 3.864139 4.646699 2.619761 3.133642 3.343147 1.625079 2.866527 3.541513 3.769717 3.333877 5.020957 4.577217 5.745895 6.622976 5.457156 3.888312 4.668898 3.408175 0.000000 1.803104 2.226841 2.233185 4.799421 3.463436 4.145532 3.432184 4.216301 2.981022 3.600791 3.148264 2.097547 3.170945 3.945995 4.239110 3.810930 4.631901 4.142125 5.818154 6.683205 5.368670 3.419112 4.190930 3.174853 0.983865 0.000000 3.072144 3.079239 3.455918 4.047762 2.286681 4.560370 4.249031 5.122466 3.010731 3.634007 3.763068 2.118038 1.943656 2.574974 3.310665 3.123247 4.826606 4.281270 5.379021 6.191198 5.135329 3.396426 4.112455 2.733905 0.973009 1.545173 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3569,1.4357,.2548;-1.7655,1.4913,1.0242;-1.8074,1.7073,-.4988;2.1635,-1.3455,-.2101;.4373,-1.7911,1.0781;.8905,1.9409,-.5329;-.4038,1.5944,-1.8607;-.3907,2.0907,-2.6845;-.5772,-1.1312,-2.0982;-.82,-1.6398,-2.878;-.4115,.6394,-2.0996;-1.3046,-1.2678,-1.4174;-.2486,-1.643,1.8017;-.1458,-2.3593,2.4352;1.3912,-1.9525,-.1994;.8733,-1.7405,-.9958;1.4896,1.9567,.2345;.9291,1.7229,.9951;3.2759,.0085,-.2646;4.1396,.1441,.1324;2.7211,.7963,-.0452;-.3269,1.0416,2.2396;-.3042,1.3105,3.1627;-.2769,.057,2.2227;-2.3198,-1.2917,-.1487;-2.5248,-.3437,.0168;-1.7918,-1.5615,.6228; 0.7732093 0.6438098 0.6176934 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= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 314 314 314 314 314 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.288007062678 -688.288007063 1 6.860715868119e+02 -2.851472593106e+03 8.655151779055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.2290 171.51 0.0161 0.000 45 46 0.69769 -688.022344844 2 Singlet-A 7.3703 168.22 0.0238 0.000 43 46 0.22963 44 46 0.65182 3 Singlet-A 7.4412 166.62 0.0373 0.000 43 46 0.65463 44 46 -0.21929 4 Singlet-A 7.6241 162.62 0.0683 0.000 41 46 0.21415 42 46 0.65352 5 Singlet-A 7.6884 161.26 0.0085 0.000 41 46 0.65239 42 46 -0.19795 6 Singlet-A 7.9061 156.82 0.0115 0.000 37 46 -0.10544 39 46 0.12572 39 47 -0.16058 40 46 -0.44004 45 47 0.47768 7 Singlet-A 7.9784 155.40 0.0195 0.000 39 46 0.11102 39 47 0.12691 40 46 0.45532 45 47 0.47792 8 Singlet-A 7.9907 155.16 0.0317 0.000 39 46 0.61788 40 47 0.22675 45 47 -0.18360 9 Singlet-A 8.1017 153.04 0.0209 0.000 37 46 0.29429 38 46 -0.24081 38 47 0.13642 40 46 -0.14149 42 47 0.13323 43 47 0.16367 44 47 0.49471 10 Singlet-A 8.1429 152.26 0.0618 0.000 37 46 -0.17122 37 47 0.10154 38 46 0.47749 38 47 -0.12713 43 47 0.23514 44 47 0.34029 11 Singlet-A 8.1688 151.78 0.0416 0.000 37 46 -0.34409 37 47 -0.14802 38 46 -0.28835 42 47 -0.10467 43 47 0.47034 12 Singlet-A 8.2034 151.14 0.0354 0.000 37 46 0.38473 37 47 0.12434 38 46 0.16630 43 47 0.40161 44 47 -0.32013 13 Singlet-A 8.3054 149.28 0.0224 0.000 41 49 0.18350 42 49 -0.24272 43 49 -0.28278 44 46 0.10707 44 49 0.50345 14 Singlet-A 8.3649 148.22 0.0115 0.000 41 47 0.32615 42 47 0.57595 45 50 -0.11875 15 Singlet-A 8.3890 147.79 0.0018 0.000 45 48 0.67676 16 Singlet-A 8.4728 146.33 0.0083 0.000 41 47 0.59298 42 47 -0.30762 44 47 0.12422 17 Singlet-A 8.5812 144.48 0.0049 0.000 36 46 0.23056 43 48 0.42442 44 48 0.49607 18 Singlet-A 8.5874 144.38 0.0068 0.000 36 46 0.10199 42 48 -0.15572 43 48 0.47858 44 48 -0.45890 19 Singlet-A 8.6435 143.44 0.0210 0.000 36 46 -0.38754 43 48 0.14516 43 49 0.43128 44 49 0.26008 45 49 -0.13859 20 Singlet-A 8.6818 142.81 0.0370 0.000 36 46 0.43848 41 48 -0.13914 43 48 -0.16468 43 49 0.30983 44 49 0.25077 45 49 -0.16621 PT3685S Fri Sep 30 02:18:12 2022 -19.14803 -19.14789 -19.14213 -19.14116 -19.11652 -19.11445 -19.11296 -19.11191 -19.11191 -1.04260 -1.03912 -1.02981 -1.02462 -1.01281 -1.00784 -0.99963 -0.99394 -0.99171 -0.56728 -0.56651 -0.55284 -0.55000 -0.53757 -0.52871 -0.52646 -0.52231 -0.52199 -0.45557 -0.43911 -0.43275 -0.40945 -0.40621 -0.39738 -0.38218 -0.37746 -0.35834 -0.34589 -0.34367 -0.33914 -0.33717 -0.32103 -0.31861 -0.31130 -0.30934 -0.30407 -0.00959 0.01491 0.03088 0.03906 0.04446 0.07303 0.09045 0.09744 0.10262 0.10567 0.10987 0.11918 0.12874 0.13423 0.14601 0.14766 0.15805 0.16313 0.17290 0.17812 0.18819 0.19669 0.19982 0.21217 0.21756 0.22195 0.22382 0.22792 0.23450 0.24282 0.24527 0.24819 0.25065 0.25687 0.25985 0.26590 0.27172 0.27325 0.28103 0.28327 0.29328 0.29524 0.29985 0.30247 0.31696 0.34488 0.35300 0.36339 0.41491 0.42388 0.44236 0.44998 0.48531 0.50050 0.51305 0.52502 0.52732 0.52848 0.54469 0.55505 0.56722 0.57304 0.57759 0.58915 0.59340 0.60099 0.61523 0.63032 0.64378 0.65944 0.67491 0.68924 0.90554 0.93030 0.94743 0.95959 0.96765 0.97609 0.98650 0.99436 0.99829 1.01013 1.02209 1.02746 1.03258 1.04011 1.04818 1.05290 1.05654 1.06054 1.06537 1.07821 1.09001 1.09733 1.10083 1.11135 1.11969 1.12869 1.17408 1.21681 1.24738 1.25812 1.26245 1.26692 1.27446 1.29175 1.31675 1.32135 1.32557 1.34269 1.35467 1.36357 1.37644 1.39497 1.40329 1.42001 1.42192 1.45154 1.45335 1.46735 1.47898 1.49129 1.50657 1.51419 1.55160 1.57010 1.57579 1.58654 1.60373 1.60909 1.62272 1.66153 1.68272 1.69147 1.71131 1.72724 1.73532 1.76751 1.77670 1.78797 1.81248 1.81941 1.82307 1.85330 2.01200 2.01754 2.02368 2.03557 2.04182 2.14782 2.20594 2.22940 2.25620 2.27603 2.28934 2.31329 2.32533 2.34337 2.35057 2.38330 2.38961 2.43910 2.46877 2.49865 2.50429 2.52479 2.54092 2.61583 2.63235 2.65664 2.65800 2.69743 2.70150 2.73641 2.75682 2.77102 2.78918 2.80829 2.83865 2.88645 3.05035 3.05489 3.07137 3.08105 3.10797 3.11347 3.11935 3.12018 3.13095 3.13720 3.14628 3.15819 3.15962 3.17548 3.18443 3.19582 3.21628 3.23318 3.27985 3.28803 3.30959 3.31602 3.32017 3.33656 3.33979 3.35427 3.38406 3.64928 3.68587 3.69305 3.70057 3.70500 3.72580 3.75153 3.76789 3.77384 3.87276 3.89544 3.89978 3.90139 3.91499 3.92874 3.94079 3.94755 3.95340 4.97303 4.98314 5.00286 5.00534 5.01701 5.02081 5.03807 5.03902 5.06896 5.37235 5.37841 5.38995 5.40446 5.41304 5.41625 5.43623 5.50921 5.55650 5.62997 5.64466 5.66220 5.66762 5.67757 5.68728 5.69741 5.72289 5.77379 49.87666 49.89553 49.89896 49.91028 49.92025 49.92853 49.94117 49.95976 49.96410 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 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 -0.634513 0.331760 0.330206 0.400093 0.420928 0.344795 -0.718076 0.301086 -0.746627 0.300412 0.382549 0.416000 -0.766377 0.308516 -0.677597 0.333531 -0.649412 0.349720 -0.705185 0.278134 0.398187 -0.721878 0.300172 0.386598 -0.677295 0.378148 0.336123 -0.00000 1.2097 -0.3750 0.6457 1.4216 -71.5388 -63.2453 -35.5871 1.4918 5.4900 -3.7908 -14.7484 -6.4549 21.2033 1.4918 5.4900 -3.7908 73.2552 -8.5242 3.1654 -8.4343 -0.3028 10.9909 -15.7996 1.1714 -1.9466 -1.8659 -1059.6468 -858.7645 -454.8953 23.1506 61.1329 1.8046 -57.7803 24.3582 5.6954 -405.9419 -319.9372 -141.6049 -6.5905 9.6768 5.4458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2880071 RMSD=3.341e-09 PG=C01 [X(H18O9)] 0 2.1505514848 -0.487191642 1.6760062468 0 1.8423994077 -1.2640271268 1.179672078 0 2.3185262297 0.1879463808 0.9980001641 0 -2.0167432973 0.4236042726 -1.5160206928 0 -1.9872571264 -0.7186368083 0.3633618684 0 1.5088292374 0.1228770473 -1.5854745757 0 1.9174197468 1.5178426004 -0.3833178928 0 2.5059772782 2.2283843824 -0.6550242446 0 -0.450750134 2.2867676754 0.7639607418 0 -0.6849682927 3.1554345307 1.1046934508 0 1.0943829696 1.9389012084 -0.0447227495 0 -0.4157535706 1.6601198474 1.5496882419 0 -1.7168294345 -1.4436692423 1.0093062004 0 -2.5164046783 -1.9269158312 1.2379000978 0 -2.2757481407 0.5468325668 -0.5764964273 0 -1.7477942206 1.2964724531 -0.2496524529 0 1.1619221422 -0.6444650287 -2.0743705756 0 1.0312719415 -1.3335323392 -1.3995645015 0 -1.2013782436 0.1906248525 -3.0505417916 0 -1.476148913 -0.2420405968 -3.8625026834 0 -0.3126317717 -0.1675309137 -2.8090462737 0 0.67517198 -2.3960464597 0.1284536319 0 0.7507748695 -3.3541645485 0.093062323 0 -0.2351223697 -2.1880939134 0.4450342533 0 -0.2706262155 0.4406290333 2.6139535411 0 0.6397057741 0.0972073473 2.4678451446 0 -0.8505869586 -0.2734351021 2.2969302704 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1506,-.4872,1.676;1.8424,-1.264,1.1797;2.3185,.1879,.998;-2.0167,.4236,-1.516;-1.9873,-.7186,.3634;1.5088,.1229,-1.5855;1.9174,1.5178,-.3833;2.506,2.2284,-.655;-.4507,2.2868,.764;-.685,3.1554,1.1047;1.0944,1.9389,-.0447;-.4158,1.6601,1.5497;-1.7168,-1.4437,1.0093;-2.5164,-1.9269,1.2379;-2.2757,.5468,-.5765;-1.7478,1.2965,-.2497;1.1619,-.6445,-2.0744;1.0313,-1.3335,-1.3996;-1.2014,.1906,-3.0505;-1.4761,-.242,-3.8625;-.3126,-.1675,-2.809;.6752,-2.396,.1285;.7508,-3.3542,.0931;-.2351,-2.1881,.445;-.2706,.4406,2.614;.6397,.0972,2.4678;-.8506,-.2734,2.2969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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 9Agua-solo CONF31 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.6233540892 27 27 27 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) -0.0255327633 0.000000 0.971997 0.000000 0.971452 1.538807 0.000000 5.327751 5.000784 5.017011 0.000000 4.347190 3.953490 4.445720 2.199469 0.000000 3.379534 3.111400 2.708170 3.539057 4.090077 0.000000 2.883631 3.191765 1.958967 4.237689 4.561345 1.886281 0.000000 3.596440 4.000423 2.632682 4.945053 5.469113 2.508626 0.961818 0.000000 3.910684 4.247293 3.482631 3.334970 3.399087 3.747295 2.741482 3.280116 0.000000 4.651376 5.091645 4.223547 4.013062 4.153788 4.609355 3.415891 3.760075 0.962049 0.000000 3.156315 3.509618 2.377318 3.760312 4.089688 2.417359 0.984544 1.564886 1.778318 2.442786 0.000000 3.348556 3.713058 3.154036 3.672970 3.087957 3.987026 3.033225 3.704078 1.005624 1.583181 2.213680 0.000000 4.039304 3.567829 4.352745 3.154986 1.007992 4.426266 4.890575 5.838328 3.947064 4.714403 4.522795 3.408565 0.000000 4.903593 4.409307 5.282684 3.654954 1.582641 5.326876 5.844100 6.787783 4.716638 5.403905 5.443110 4.168546 0.961823 0.000000 5.072978 4.829335 4.869825 0.982331 1.602490 3.939645 4.308461 5.069387 2.855664 3.487375 3.684891 3.036388 2.605620 3.077236 0.000000 4.699651 4.635582 4.395501 1.561384 2.119857 3.710437 3.674325 4.373484 1.921047 2.533691 2.921075 2.268083 3.015678 3.632328 0.973408 0.000000 3.881681 3.381671 3.386754 3.399477 3.983136 0.973744 2.847106 3.474808 4.387364 5.287409 3.286003 4.575366 4.293600 5.113307 3.934513 3.945033 0.000000 3.380564 2.704666 3.117730 3.520155 3.549299 1.543940 3.154101 3.926366 4.470325 5.419189 3.542372 4.444539 3.656070 4.460306 3.892248 3.995301 0.973266 0.000000 5.833963 5.410666 5.364739 1.753241 3.619268 3.081596 4.313061 4.861631 4.416751 5.130571 4.166766 4.892723 4.406696 4.960243 2.720672 3.060466 2.689884 3.167571 0.000000 6.624812 6.122152 6.181338 2.498260 4.283259 3.772018 5.168967 5.678754 5.371264 6.069748 5.093092 5.833906 5.023580 5.471293 3.472682 3.936178 3.212286 3.680296 0.960197 0.000000 5.126905 4.664369 4.641439 2.219313 3.629361 2.213410 3.701050 4.280745 4.336939 5.147630 3.749431 4.727527 4.263815 4.932527 3.057519 3.279252 1.715087 2.269862 0.988163 1.571335 0.000000 2.866250 1.936220 3.183354 4.230973 3.155537 3.158720 4.138069 5.034982 4.858016 5.798445 4.358612 4.434243 2.721138 3.411322 4.226751 4.432654 2.856116 1.894883 4.507585 5.019527 3.817191 0.000000 3.561547 2.596351 3.977852 4.951751 3.809972 3.934711 5.032341 5.899595 5.806366 6.742376 5.305996 5.350289 3.252471 3.744617 4.982562 5.290437 3.494178 2.527759 5.124322 5.503726 4.439336 0.961748 0.000000 3.178018 2.389496 3.531637 3.720333 2.288220 3.536230 4.365040 5.313100 4.491391 5.402852 4.363432 4.007697 1.751578 2.429218 3.561952 3.861731 3.268321 2.395115 4.337166 4.886936 3.831152 0.985953 1.567035 0.000000 2.757299 3.070487 3.062493 4.483961 3.058739 4.571939 3.864139 4.646699 2.619761 3.133642 3.343147 1.625079 2.866527 3.541513 3.769717 3.333877 5.020957 4.577217 5.745895 6.622976 5.457156 3.888312 4.668898 3.408175 0.000000 1.803104 2.226841 2.233185 4.799421 3.463436 4.145532 3.432184 4.216301 2.981022 3.600791 3.148264 2.097547 3.170945 3.945995 4.239110 3.810930 4.631901 4.142125 5.818154 6.683205 5.368670 3.419112 4.190930 3.174853 0.983865 0.000000 3.072144 3.079239 3.455918 4.047762 2.286681 4.560370 4.249031 5.122466 3.010731 3.634007 3.763068 2.118038 1.943656 2.574974 3.310665 3.123247 4.826606 4.281270 5.379021 6.191198 5.135329 3.396426 4.112455 2.733905 0.973009 1.545173 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3569,1.4357,.2548;-1.7655,1.4913,1.0242;-1.8074,1.7073,-.4988;2.1635,-1.3455,-.2101;.4373,-1.7911,1.0781;.8905,1.9409,-.5329;-.4038,1.5944,-1.8607;-.3907,2.0907,-2.6845;-.5772,-1.1312,-2.0982;-.82,-1.6398,-2.878;-.4115,.6394,-2.0996;-1.3046,-1.2678,-1.4174;-.2486,-1.643,1.8017;-.1458,-2.3593,2.4352;1.3912,-1.9525,-.1994;.8733,-1.7405,-.9958;1.4896,1.9567,.2345;.9291,1.7229,.9951;3.2759,.0085,-.2646;4.1396,.1441,.1324;2.7211,.7963,-.0452;-.3269,1.0416,2.2396;-.3042,1.3105,3.1627;-.2769,.057,2.2227;-2.3198,-1.2917,-.1487;-2.5248,-.3437,.0168;-1.7918,-1.5615,.6228; 0.7732093 0.6438098 0.6176934 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= 513 RedAO= T EigKep= 1.54D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.295329731850 -688.315035852318 -0.019706120468 -688.315158579759 -0.000122727441 -688.315230593406 -0.000072013647 -688.315244234463 -0.000013641056 -688.315244582948 -0.000000348485 -688.315244619755 -0.000000036808 -688.315244626368 -0.000000006613 -688.315244626439 -0.000000000071 -688.315244626 9 6.859959698119e+02 -2.851581033020e+03 8.656719972556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1171.800S Fri Sep 30 02:20:44 2022 -19.14610 -19.14606 -19.14029 -19.13915 -19.11563 -19.11381 -19.11227 -19.11173 -19.11116 -1.03994 -1.03637 -1.02721 -1.02191 -1.01074 -1.00580 -0.99766 -0.99189 -0.98965 -0.56449 -0.56358 -0.55006 -0.54715 -0.53530 -0.52675 -0.52460 -0.52042 -0.52007 -0.45428 -0.43814 -0.43127 -0.40878 -0.40494 -0.39728 -0.38174 -0.37742 -0.35835 -0.34460 -0.34251 -0.33778 -0.33582 -0.32052 -0.31825 -0.31114 -0.30917 -0.30435 -0.00983 0.01429 0.03042 0.03802 0.04362 0.07216 0.09016 0.09678 0.10285 0.10483 0.11072 0.11941 0.12835 0.13353 0.14475 0.14657 0.15725 0.16208 0.17155 0.17674 0.18702 0.19476 0.19584 0.20949 0.21359 0.21746 0.21941 0.22438 0.23097 0.23894 0.24128 0.24667 0.24892 0.25441 0.25628 0.26338 0.26874 0.27030 0.27757 0.28022 0.28962 0.29103 0.29522 0.29951 0.31138 0.33021 0.34062 0.35578 0.40101 0.41055 0.42863 0.44012 0.46125 0.46387 0.47105 0.48791 0.49446 0.50400 0.51350 0.51556 0.51968 0.52343 0.53121 0.53563 0.54487 0.55038 0.55869 0.56058 0.57208 0.58707 0.59645 0.61240 0.62533 0.64198 0.65353 0.65414 0.66667 0.67888 0.68393 0.68604 0.69845 0.71259 0.72502 0.74176 0.75255 0.76802 0.77604 0.79747 0.81445 0.82707 0.83255 0.83732 0.84214 0.84476 0.85880 0.86468 0.86535 0.86956 0.88290 0.88728 0.90083 0.90869 0.91804 0.92032 0.93434 0.94031 0.94490 0.94684 0.95708 0.96417 0.96674 0.97508 0.98639 0.99620 1.00434 1.00710 1.01013 1.02287 1.02974 1.03648 1.04394 1.05040 1.06124 1.06699 1.06825 1.08109 1.08891 1.09138 1.09989 1.10903 1.11873 1.12562 1.14400 1.14550 1.15523 1.16823 1.17797 1.18208 1.18618 1.20174 1.20919 1.22461 1.23933 1.24679 1.25557 1.26571 1.27128 1.27996 1.29216 1.30094 1.31400 1.32093 1.33322 1.36615 1.36841 1.37689 1.38646 1.38972 1.40956 1.43531 1.44092 1.45583 1.45987 1.47096 1.48070 1.48887 1.50712 1.51435 1.52637 1.53516 1.53655 1.55589 1.56219 1.58580 1.60019 1.61797 1.62706 1.65690 1.68469 1.70060 1.72456 1.73022 1.73966 1.76037 1.77713 1.80187 1.82389 1.86740 1.88238 1.90079 1.96125 1.98977 2.01523 2.02820 2.04759 2.08414 2.10963 2.13679 2.15806 2.17815 2.20364 2.21941 2.22980 2.25171 2.27561 2.28397 2.31411 2.67973 2.68815 2.69707 2.72985 2.73925 2.75277 2.76233 2.77294 2.79216 2.82955 2.83910 2.86860 2.89265 2.92121 2.93196 2.95489 2.99773 3.02269 3.06332 3.10617 3.14916 3.15947 3.16978 3.17491 3.19717 3.20740 3.22024 3.24230 3.26256 3.26316 3.29781 3.29927 3.31128 3.33612 3.34727 3.35170 3.37029 3.37947 3.38639 3.39937 3.40783 3.40975 3.42101 3.42657 3.43283 3.44182 3.44904 3.45443 3.45604 3.47383 3.47679 3.48520 3.49881 3.50632 3.51833 3.52680 3.53241 3.54555 3.56032 3.56715 3.58861 3.60562 3.62193 3.78705 3.79247 3.80502 3.82122 3.83714 3.85650 3.90063 3.92623 3.99424 4.00684 4.00919 4.02340 4.05201 4.06080 4.09768 4.12008 4.12626 4.15305 4.16410 4.17000 4.18586 4.20468 4.21964 4.24854 4.27184 4.28897 4.29726 4.31108 4.33206 4.33683 4.34401 4.36138 4.37676 4.39051 4.40262 4.41496 4.62023 4.62957 4.64360 4.64621 4.65307 4.65983 4.72513 4.73924 4.80162 4.80758 4.81386 4.82551 4.84700 4.86932 4.87908 4.88875 4.90811 4.91227 5.03885 5.08099 5.09190 5.10461 5.11357 5.12544 5.14516 5.15211 5.15585 5.18067 5.18232 5.18991 5.19519 5.20944 5.22085 5.24362 5.25808 5.26454 5.27387 5.28056 5.28977 5.30194 5.30721 5.31816 5.32587 5.33794 5.34583 5.35127 5.35937 5.36519 5.38501 5.39242 5.40069 5.41914 5.42763 5.45237 5.45642 5.46434 5.48463 5.48736 5.49932 5.50927 5.51637 5.53432 5.53873 5.55650 5.56356 5.57689 5.57997 5.58361 5.58586 5.59224 5.60589 5.61697 5.62825 5.64245 5.66557 5.69781 5.70152 5.72425 5.73501 5.73981 5.76518 5.77216 5.79240 5.79716 5.82242 5.83563 5.84813 5.87951 5.90043 5.90737 6.89010 6.89311 6.95460 6.96990 6.97703 6.98625 6.99639 7.00681 7.02786 7.03067 7.03319 7.05284 7.06027 7.08343 7.10375 7.11074 7.13179 7.17502 14.35328 14.35687 14.35902 14.36120 14.36362 14.39092 14.39685 14.40014 14.40613 14.41262 14.41503 14.42105 14.42380 14.43336 14.43749 14.44154 14.44478 14.44870 14.45010 14.46003 14.46257 14.46638 14.47736 14.48762 14.49546 14.50082 14.51123 14.64944 14.66430 14.67094 14.67225 14.67913 14.69501 14.69703 14.70594 14.70804 15.01841 15.02395 15.04092 15.04834 15.06903 15.08081 15.08204 15.09468 15.10042 49.99441 50.00230 50.02007 50.03771 50.04043 50.06658 50.07569 50.08823 50.09977 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 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 -0.629401 0.320888 0.311816 0.413858 0.524582 0.354426 -0.671603 0.261081 -0.776003 0.261000 0.412126 0.510031 -0.785874 0.264468 -0.731332 0.337871 -0.700940 0.354082 -0.705257 0.229740 0.455390 -0.684035 0.262173 0.417982 -0.706923 0.379708 0.320146 -0.00000 1.0981 -0.3797 0.5815 1.2993 -70.3041 -62.4392 -36.0649 1.3770 5.1720 -3.5974 -14.0347 -6.1698 20.2045 1.3770 5.1720 -3.5974 69.3050 -8.5167 3.0343 -8.0336 -0.3760 10.2451 -15.2406 1.2208 -1.8157 -1.8056 -1046.1653 -851.9433 -460.4692 20.2187 58.7219 2.6067 -56.9490 23.0425 6.4308 -398.9950 -319.2606 -142.3079 -5.4411 9.9437 5.3236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3152446 RMSD=7.646e-09 Dipole=-0.3399234,-0.2035836,-0.3229776 Quadrupole=-4.2045434,13.3938497,-9.1893063,7.0882774,-3.002302,0.8689729 PG=C01 [X(H18O9)] 0 2.1505514848 -0.487191642 1.6760062468 0 1.8423994077 -1.2640271268 1.179672078 0 2.3185262297 0.1879463808 0.9980001641 0 -2.0167432973 0.4236042726 -1.5160206928 0 -1.9872571264 -0.7186368083 0.3633618684 0 1.5088292374 0.1228770473 -1.5854745757 0 1.9174197468 1.5178426004 -0.3833178928 0 2.5059772782 2.2283843824 -0.6550242446 0 -0.450750134 2.2867676754 0.7639607418 0 -0.6849682927 3.1554345307 1.1046934508 0 1.0943829696 1.9389012084 -0.0447227495 0 -0.4157535706 1.6601198474 1.5496882419 0 -1.7168294345 -1.4436692423 1.0093062004 0 -2.5164046783 -1.9269158312 1.2379000978 0 -2.2757481407 0.5468325668 -0.5764964273 0 -1.7477942206 1.2964724531 -0.2496524529 0 1.1619221422 -0.6444650287 -2.0743705756 0 1.0312719415 -1.3335323392 -1.3995645015 0 -1.2013782436 0.1906248525 -3.0505417916 0 -1.476148913 -0.2420405968 -3.8625026834 0 -0.3126317717 -0.1675309137 -2.8090462737 0 0.67517198 -2.3960464597 0.1284536319 0 0.7507748695 -3.3541645485 0.093062323 0 -0.2351223697 -2.1880939134 0.4450342533 0 -0.2706262155 0.4406290333 2.6139535411 0 0.6397057741 0.0972073473 2.4678451446 0 -0.8505869586 -0.2734351021 2.2969302704