Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization basicity/ CONF57 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2674,-.7988,-.216;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0917,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7925,-1.1415;1.0963,-1.8168,-.3038;.0502,-.9782,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4076;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228804/Gau-384.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228804/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF57 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 7 9 15 13 17 8 11 10 12 19 25 14 21 16 28 17 18 19 20 21 23 24 27 26 27 0.9908 0.9603 1.6917 1.6609 1.0288 1.4953 0.9596 0.9603 0.9679 0.9596 1.0349 1.0227 1.4963 1.5319 0.9597 1.6924 0.9763 0.9601 1.8391 0.9728 1.9349 0.9898 0.9856 0.9686 0.9673 1.5859 0.9619 1.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 15 6 6 16 17 10 10 10 18 18 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 14 21 21 16 28 28 17 16 18 18 19 18 20 21 20 21 21 24 27 27 26 27 27 107.4201 108.0416 120.0851 107.7801 122.4264 106.9106 107.2415 107.7954 107.9953 106.5846 126.4417 123.348 106.7622 121.6649 108.576 152.3181 124.1842 107.521 105.5951 152.196 94.0654 110.7901 113.6996 102.769 126.4821 107.8723 105.2913 106.6716 114.7422 117.3596 104.0115 108.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 1 13 22 1 9 9 9 1 13 22 2 4 10 12 20 21 27 2 4 10 12 20 21 27 7 15 19 25 19 19 25 7 15 19 25 19 19 25 4 18 7 1 12 3 2 4 18 7 1 12 3 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.2045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3931 182.1802 170.9644 169.7032 178.3443 170.7623 176.8154 173.561 171.1971 186.8703 187.1075 176.2365 171.8901 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 3 3 20 20 2 2 2 3 3 3 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 16 17 17 17 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 18 18 18 22 22 22 22 7 7 7 7 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 17 17 18 18 19 19 19 25 25 25 25 8 11 8 11 10 18 21 10 18 21 16 28 16 28 18 20 21 18 20 21 26 27 26 27 10 18 20 10 18 20 17 17 6 18 19 19 10 20 21 12 26 12 26 -161.5583 -38.6603 65.9467 -171.1553 -37.0107 -133.5345 89.0685 -163.1405 100.3357 -37.0613 24.0979 -100.1428 -88.7445 147.0148 -23.0895 -126.9551 109.0484 90.3043 -13.5613 -137.5578 -56.3654 61.4622 -168.8271 -50.9995 -126.1426 -10.319 112.0915 30.1518 145.9755 -91.614 8.7089 141.5214 -166.7651 -42.1951 -169.2184 56.3685 -29.7884 82.6054 -153.411 85.9953 -148.1866 -27.3065 98.5115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 616.4474534873 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00165 0.00218 0.00289 0.00434 0.00482 0.00600 0.00758 0.00869 0.00916 0.00970 0.01099 0.01150 0.01593 0.02020 0.02072 0.02337 0.02558 0.02769 0.02953 0.03058 0.03333 0.03550 0.03620 0.04009 0.04411 0.04550 0.05464 0.05556 0.05920 0.06269 0.06832 0.07011 0.07352 0.07559 0.08166 0.08252 0.09248 0.09888 0.10087 0.10239 0.11190 0.11787 0.12402 0.12542 0.13441 0.14162 0.15716 0.15914 0.15997 0.16122 0.16842 0.17889 0.18892 0.20887 0.35200 0.38959 0.39684 0.42116 0.46225 0.48935 0.49717 0.50217 0.50662 0.51482 0.52981 0.53703 0.54507 0.55202 0.55392 0.55481 0.55524 0.55544 0.55719 0.56229 0.57419 1.63973 6.17106 -4.48481120e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 1.86769 1.82029 3.29909 3.23685 1.93502 2.87104 1.82014 1.82118 1.83792 1.81820 1.93821 1.92355 2.92701 2.96465 1.82040 3.26185 1.84898 1.81875 3.47935 1.84903 3.56433 1.86559 1.86075 1.83925 1.83562 3.06661 1.82214 1.89796 1.88023 1.85635 2.18126 1.97150 2.25860 1.88205 1.86638 1.88015 1.90035 1.86004 2.22834 2.19426 1.90748 2.23751 1.91181 2.61101 2.16036 1.87943 1.85971 2.65368 1.65877 1.94589 1.99317 1.83323 2.13648 1.88349 1.84548 1.90605 2.08065 2.11151 1.76461 1.89566 2.80741 2.95962 3.21896 2.98224 2.90127 3.17093 2.92120 3.09347 3.01399 2.99725 3.27066 3.28916 3.11267 2.94847 -2.55945 -0.07774 1.31835 -2.48312 -0.64635 -2.35165 1.57420 -2.91121 1.66667 -0.69067 0.36580 -2.01135 -1.61349 2.29255 -0.38932 -2.25439 1.83987 1.59268 -0.27239 -2.46132 -0.97482 1.08192 -2.93480 -0.87806 -2.45144 -0.48678 1.66134 0.71434 2.67900 -1.45607 0.19674 2.72796 -2.96461 -0.77500 -2.90489 1.02711 -0.54128 1.44597 -2.68662 1.49568 -2.54750 -0.54500 1.69501 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00028 0.00000 0.00004 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00007 -0.00006 -0.00025 -0.00000 -0.00003 -0.00003 -0.00001 0.00043 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00017 0.00000 -0.00004 0.00004 -0.00017 -0.00003 -0.00009 -0.00009 0.00004 -0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00004 -0.00007 0.00000 -0.00026 0.00005 -0.00004 -0.00001 0.00020 -0.00019 -0.00008 0.00001 0.00015 0.00006 0.00003 -0.00003 -0.00002 -0.00000 0.00005 0.00001 -0.00003 -0.00001 0.00011 -0.00000 -0.00001 -0.00002 0.00008 0.00006 0.00012 0.00004 0.00013 -0.00005 0.00019 -0.00003 -0.00006 0.00030 0.00015 0.00050 0.00036 -0.00013 0.00008 -0.00009 -0.00003 0.00018 0.00001 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 -0.00010 -0.00005 -0.00001 -0.00010 -0.00005 0.00009 0.00010 0.00007 0.00008 -0.00107 -0.00133 -0.00101 -0.00057 -0.00083 -0.00051 -0.00011 -0.00018 0.00017 0.00015 0.00025 0.00023 -0.00016 -0.00027 -0.00005 -0.00009 -0.00007 -0.00004 -0.00002 0.00000 -0.00001 0.00012 -0.00010 0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00008 -0.00001 -0.00000 0.00011 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00015 -0.00009 0.00002 -0.00005 0.00007 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00007 -0.00005 0.00001 -0.00000 0.00005 -0.00004 0.00007 -0.00007 0.00005 -0.00001 0.00001 -0.00002 0.00008 0.00004 0.00002 0.00001 0.00002 0.00004 0.00006 -0.00004 0.00007 -0.00013 -0.00005 -0.00011 -0.00004 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00009 -0.00004 -0.00016 -0.00011 0.00005 0.00007 -0.00003 -0.00010 -0.00008 -0.00018 -0.00005 -0.00019 0.00000 -0.00014 0.00012 0.00006 0.00005 0.00007 0.00002 0.00001 -0.00014 -0.00009 -0.00010 -0.00006 0.00022 0.00013 0.00019 -0.00026 -0.00036 -0.00030 -0.00007 0.00001 0.00016 0.00013 0.00007 0.00013 -0.00021 -0.00014 -0.00008 -0.00013 -0.00006 -0.00017 -0.00010 -0.00003 -0.00001 0.00010 0.00017 0.00002 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00003 0.00009 -0.00004 -0.00027 -0.00001 -0.00010 -0.00005 -0.00001 0.00054 -0.00001 -0.00007 -0.00001 0.00001 -0.00000 -0.00001 0.00010 0.00000 -0.00004 0.00009 -0.00002 -0.00012 -0.00007 -0.00014 0.00012 -0.00001 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00006 -0.00006 0.00004 -0.00033 -0.00001 -0.00003 -0.00002 0.00025 -0.00022 -0.00001 -0.00006 0.00020 0.00005 0.00004 -0.00005 0.00006 0.00003 0.00006 0.00002 -0.00001 0.00003 0.00017 -0.00004 0.00006 -0.00015 0.00003 -0.00005 0.00008 0.00007 0.00013 -0.00003 0.00015 -0.00004 -0.00004 0.00021 0.00012 0.00034 0.00025 -0.00007 0.00016 -0.00011 -0.00013 0.00010 -0.00017 -0.00006 -0.00018 -0.00006 -0.00019 0.00010 -0.00004 -0.00000 0.00006 -0.00008 -0.00004 -0.00005 0.00000 -0.00003 0.00002 -0.00085 -0.00120 -0.00082 -0.00083 -0.00119 -0.00080 -0.00018 -0.00016 0.00034 0.00027 0.00032 0.00036 -0.00037 -0.00041 -0.00013 -0.00022 -0.00013 -0.00021 -0.00012 1.86767 1.82028 3.29919 3.23702 1.93505 2.87104 1.82013 1.82117 1.83789 1.81818 1.93824 1.92364 2.92697 2.96438 1.82039 3.26175 1.84893 1.81874 3.47989 1.84902 3.56426 1.86557 1.86075 1.83925 1.83561 3.06672 1.82214 1.89793 1.88032 1.85633 2.18114 1.97143 2.25845 1.88216 1.86637 1.88009 1.90034 1.86008 2.22832 2.19425 1.90754 2.23745 1.91185 2.61068 2.16035 1.87940 1.85969 2.65392 1.65855 1.94589 1.99311 1.83342 2.13652 1.88354 1.84543 1.90610 2.08068 2.11157 1.76463 1.89565 2.80744 2.95980 3.21892 2.98231 2.90112 3.17095 2.92115 3.09355 3.01405 2.99738 3.27063 3.28930 3.11262 2.94843 -2.55924 -0.07762 1.31868 -2.48287 -0.64642 -2.35149 1.57408 -2.91134 1.66677 -0.69084 0.36574 -2.01153 -1.61355 2.29236 -0.38922 -2.25443 1.83986 1.59274 -0.27247 -2.46136 -0.97487 1.08192 -2.93483 -0.87803 -2.45228 -0.48798 1.66052 0.71350 2.67781 -1.45688 0.19656 2.72780 -2.96427 -0.77473 -2.90457 1.02747 -0.54165 1.44556 -2.68675 1.49546 -2.54763 -0.54521 1.69489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001552 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.242469e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 7 9 15 13 17 8 11 10 12 19 25 14 21 16 28 17 18 19 20 21 23 24 27 26 27 0.9883 0.9633 1.7458 1.7129 1.024 1.5193 0.9632 0.9637 0.9726 0.9622 1.0257 1.0179 1.5489 1.5688 0.9633 1.7261 0.9784 0.9624 1.8412 0.9785 1.8862 0.9872 0.9847 0.9733 0.9714 1.6228 0.9642 1.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 15 6 6 16 17 10 10 10 18 18 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 14 21 21 16 28 28 17 16 18 18 19 18 20 21 20 21 21 24 27 27 26 27 27 107.7292 106.3611 124.977 112.9589 129.4082 107.8333 106.9358 107.7244 108.8821 106.5724 127.6746 125.722 109.2904 128.1997 109.5388 149.5998 123.7792 107.6831 106.5534 152.0444 95.0405 111.4915 114.2004 105.0361 122.4112 107.9163 105.738 109.2084 119.2125 120.9806 101.1047 108.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 9 9 9 1 13 22 1 9 9 9 1 13 2 4 10 12 20 21 27 2 4 10 12 20 21 7 15 19 25 19 19 25 7 15 19 25 19 19 4 18 7 1 12 3 2 4 18 7 1 12 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 160.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.574 184.4329 170.8699 166.2307 181.6807 167.3727 177.2429 172.6888 171.7298 187.3951 188.4547 178.3427 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 3 3 20 20 2 2 2 3 3 3 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 16 17 17 17 23 23 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 18 18 18 22 22 22 7 7 7 7 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 17 17 18 18 19 19 19 25 25 25 8 11 8 11 10 18 21 10 18 21 16 28 16 28 18 20 21 18 20 21 26 27 26 27 10 18 20 10 18 20 17 17 6 18 19 19 10 20 21 12 26 12 -146.6458 -4.4539 75.5357 -142.2725 -37.033 -134.7396 90.1947 -166.8002 95.4931 -39.5725 20.9588 -115.2418 -92.4462 131.3533 -22.3063 -129.1669 105.4165 91.2538 -15.6068 -141.0234 -55.8533 61.9892 -168.1516 -50.3091 -140.4571 -27.8904 95.1875 40.9285 153.4951 -83.4269 11.2724 156.3005 -169.8596 -44.4044 -166.4378 58.8489 -31.0129 82.848 -153.9319 85.696 -145.961 -31.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258612128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2674,-.7988,-.2161;-2.6136,.1185,-.0733;-3.0027,-1.4052,-.0984;2.0823,.9464,.2135;.1112,-2.4937,4.0799;1.7699,-2.7003,-1.3977;-2.8318,1.7558,.1006;-2.0916,2.2007,-.3365;1.1972,1.2272,.6566;.6968,.3601,.9188;-3.6326,2.2013,-.184;.6369,1.7152,-.0461;-.1929,-1.6855,3.6613;-.3034,-1.039,4.3619;3.1928,.3654,-.6021;2.886,-.5072,-.9143;1.5903,-1.7924,-1.1415;1.0964,-1.8168,-.3038;.0502,-.9783,1.0913;-.8632,-.9789,.7101;-.0139,-1.2691,2.0308;-.5085,-.0933,-2.4075;-1.2486,-.5158,-1.9473;.2473,-.6807,-2.2682;-.2697,2.1695,-1.1943;.0392,2.8996,-1.7392;-.3489,1.3542,-1.7796;4.0804,.2693,-.249; 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0.6944137 0.6551080 0.4840964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 9.83243700e-01 1.00341894e+00 5.75672483e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.003007405 0.000143123 -0.001948619 -0.001698267 0.000360720 0.000316093 -0.002432373 -0.002181788 0.000114169 -0.001941966 0.000809521 0.000935969 0.000847041 -0.003442104 0.001652721 0.000730803 -0.003313631 -0.001182392 0.001111211 -0.002120525 0.001078043 0.003426867 0.002438376 -0.001952899 0.000003585 0.000690866 0.000652652 0.001124003 0.001378490 -0.000731547 -0.003204272 0.002167110 -0.000069264 0.001033124 -0.000670199 0.001248055 0.000172464 0.000463785 -0.003072446 -0.000882424 0.002516443 0.002970608 -0.000766705 0.001223358 0.000050222 -0.000271444 -0.002675105 -0.001267576 0.000077831 0.004688809 -0.002077931 -0.002148925 -0.000426435 0.003811348 0.001527524 -0.001138852 -0.001094132 -0.000888792 -0.000830441 0.000131728 -0.000430914 -0.000298337 -0.000147240 -0.000115510 0.001737128 -0.000673313 -0.002788937 -0.002294417 0.001938779 0.002956212 -0.002906405 0.000146918 -0.002623245 0.000791325 0.001532858 0.000126097 0.002407641 -0.001457219 0.000490116 0.000403669 -0.000965050 0.003559491 0.000077877 0.000059466 0.004688809 0.001790583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660766850142 -688.660767435635 -0.000000585492 -688.660767432075 0.000000003559 -688.660767444682 -0.000000012607 -688.660767444788 -0.000000000106 -688.660767444780 0.000000000008 -688.660767445 6 6.864431164992e+02 -2.849662072229e+03 8.575911916097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12413.900S Tue Aug 1 12:19:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.745184 0.408777 0.333582 0.440994 0.311996 0.333542 -0.617095 0.342243 -0.545228 0.413332 0.306525 0.457730 -0.621723 0.305848 -0.630144 0.368637 -0.665870 0.330025 -0.879095 0.418318 0.547212 -0.547563 0.301391 0.321014 -0.752884 0.325746 0.414548 0.323327 1.00000 -19.32094 -19.27874 -19.27848 -19.27826 -19.27739 -19.27376 -19.26770 -19.25702 -19.24807 -1.22810 -1.17308 -1.17038 -1.16841 -1.16254 -1.15933 -1.14970 -1.14214 -1.13324 -0.72802 -0.72265 -0.70152 -0.69502 -0.69399 -0.68707 -0.68652 -0.68104 -0.66924 -0.65891 -0.59376 -0.57713 -0.56090 -0.55036 -0.54565 -0.53563 -0.52631 -0.52250 -0.50794 -0.48217 -0.47911 -0.47831 -0.46975 -0.46897 -0.46710 -0.45072 -0.44589 -0.13176 -0.10379 -0.09964 -0.08689 -0.07192 -0.06086 -0.04555 -0.02908 -0.02258 -0.01612 -0.01267 -0.00897 0.00090 0.00608 0.01003 0.02162 0.02952 0.03280 0.03522 0.04811 0.04990 0.05548 0.06803 0.06836 0.07278 0.08135 0.09079 0.09484 0.09906 0.10572 0.11080 0.11224 0.12150 0.12394 0.13035 0.13170 0.14215 0.14269 0.14593 0.15119 0.15673 0.15989 0.16593 0.17548 0.18378 0.19664 0.20458 0.22912 0.25336 0.27272 0.30330 0.31528 0.32758 0.33530 0.35873 0.36266 0.37487 0.38614 0.39669 0.40576 0.40634 0.41590 0.41995 0.42526 0.44373 0.45364 0.46258 0.48053 0.48312 0.48472 0.51107 0.53093 0.54688 0.56107 0.75981 0.77298 0.78724 0.78907 0.79199 0.81943 0.83233 0.84153 0.84951 0.85798 0.87187 0.88247 0.89297 0.89394 0.90003 0.90698 0.92374 0.92864 0.93476 0.93669 0.94663 0.95372 0.97211 0.97860 0.99022 1.02535 1.03583 1.06706 1.08801 1.11596 1.12622 1.13006 1.14205 1.16015 1.16179 1.18062 1.19683 1.19806 1.21766 1.22794 1.23605 1.24831 1.26689 1.28562 1.29404 1.30774 1.32467 1.34571 1.36351 1.37124 1.38227 1.39218 1.40374 1.41643 1.43796 1.44363 1.46039 1.46226 1.48103 1.50696 1.51738 1.53576 1.55268 1.56377 1.57399 1.61847 1.62774 1.65302 1.67497 1.69723 1.73554 1.74088 1.77975 1.84168 1.88764 1.88904 1.89544 1.90557 1.92099 1.94648 2.01774 2.04413 2.09163 2.11379 2.11832 2.13399 2.14460 2.15474 2.17540 2.19043 2.21706 2.23435 2.26418 2.27414 2.33038 2.33858 2.37604 2.38787 2.41878 2.42765 2.45231 2.50665 2.51224 2.53850 2.55940 2.59244 2.62827 2.64946 2.67164 2.69278 2.71376 2.75465 2.92781 2.93857 2.95449 2.96138 2.97168 2.98569 2.99438 2.99473 3.00517 3.01728 3.02332 3.03444 3.04028 3.06055 3.06596 3.07380 3.13301 3.13812 3.15320 3.16000 3.17958 3.18837 3.20387 3.21276 3.21688 3.23166 3.43702 3.53931 3.55227 3.56055 3.57460 3.57861 3.59613 3.60573 3.64245 3.68711 3.69435 3.72152 3.75926 3.77103 3.77596 3.78418 3.79879 3.81465 3.81665 4.79105 4.80985 4.83748 4.85552 4.88417 4.88718 4.90053 4.92061 4.99758 5.19559 5.21171 5.24314 5.25513 5.28864 5.30546 5.32405 5.36175 5.47969 5.50549 5.50950 5.51799 5.52550 5.54367 5.56418 5.57940 5.59065 5.60837 49.71282 49.72127 49.75066 49.75974 49.76741 49.78057 49.79261 49.81733 49.83608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.726955 0.389689 0.342353 0.435113 0.312088 0.334726 -0.656456 0.348558 -0.510941 0.415212 0.332810 0.448041 -0.631405 0.309460 -0.647073 0.367540 -0.675457 0.339898 -0.879768 0.404633 0.550378 -0.578622 0.316621 0.322801 -0.747113 0.335331 0.409330 0.339207 1.00000 1.25588787e+00 6.15550142e-01 -1.53306126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1921 1.5646 -0.3897 3.5762 -17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917 10.9721 5.1026 -16.0747 -0.4116 7.0572 2.4917 43.4202 14.2279 19.5059 44.9839 55.0610 -33.5471 13.2503 4.5596 -15.9291 -20.4154 -682.8178 -783.8780 -477.1931 172.0213 87.2137 -57.0952 30.1895 36.3742 -1.4066 -52.1872 -215.3966 -165.1455 -41.7660 -37.7979 -28.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6607674 5.031E-9 9.568E-6 3.6341245,0.4865421,-4.1206666,-4.791746,-2.4400389,-9.9404525 C01 [X(H19O9)] 0.1963256 -0.6941072 1.2080276 -0.000017382 0.000019964 -0.000004093 -0.000002051 0.000003567 -0.000002771 0.000011133 -0.000006585 0.000004488 0.000010776 -0.000004768 -0.000007072 0.000001111 -0.000000409 -0.000004093 0.000002765 0.000001684 -0.000001782 0.000009280 0.000025231 -0.000014004 -0.000002031 -0.000010519 0.000008472 0.000004399 0.000002648 0.000017878 0.000005097 -0.000002067 0.000001085 -0.000000866 -0.000015763 0.000003791 -0.000013817 0.000003611 -0.000014143 -0.000002841 0.000000023 0.000001381 0.000002299 0.000001980 -0.000002869 -0.000010787 -0.000015247 0.000005451 0.000024696 0.000011144 -0.000006714 -0.000015317 -0.000016925 0.000005233 0.000006486 0.000019478 0.000004654 -0.000021073 -0.000010597 -0.000017304 0.000010825 -0.000013855 0.000010990 0.000005870 0.000002833 0.000011003 -0.000004428 0.000018049 0.000006295 0.000002863 -0.000010365 -0.000001290 -0.000007185 -0.000002166 -0.000003774 0.000000378 -0.000008779 0.000003408 -0.000002457 0.000002792 0.000000129 0.000006298 0.000000656 -0.000003489 -0.000004042 0.000004382 -0.000000860 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3433,-.8296,-.2967;-2.6717,.0909,-.1492;-3.1062,-1.4176,-.2911;2.0127,.994,.2182;.0902,-2.6067,4.049;1.7727,-2.746,-1.2639;-2.676,1.7899,.0677;-1.9985,2.242,-.4638;1.1181,1.2847,.6228;.6137,.429,.8785;-3.4206,2.3909,.1689;.5942,1.772,-.1012;-.0794,-1.7334,3.6797;-.3022,-1.1601,4.4211;3.147,.3645,-.5727;2.8871,-.5375,-.8485;1.5874,-1.828,-1.0366;1.0703,-1.8261,-.2059;-.0146,-.9724,1.0792;-.9296,-1.0147,.7108;-.0522,-1.2673,2.018;-.4406,-.1757,-2.3017;-1.1986,-.5779,-1.8424;.3087,-.7743,-2.1475;-.2742,2.2293,-1.3251;.0184,2.9446,-1.9017;-.3143,1.3811,-1.8615;4.0895,.3828,-.3787; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization basicity/ CONF57 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3433,-.8296,-.2967;-2.6717,.0909,-.1492;-3.1062,-1.4176,-.2911;2.0127,.994,.2182;.0902,-2.6067,4.049;1.7727,-2.746,-1.2639;-2.676,1.7899,.0677;-1.9985,2.242,-.4638;1.1181,1.2847,.6228;.6137,.429,.8785;-3.4206,2.3909,.1689;.5942,1.772,-.1012;-.0794,-1.7334,3.6797;-.3022,-1.1601,4.4211;3.147,.3645,-.5727;2.8871,-.5375,-.8485;1.5874,-1.828,-1.0366;1.0703,-1.8261,-.2059;-.0146,-.9724,1.0792;-.9296,-1.0147,.7108;-.0522,-1.2673,2.018;-.4406,-.1757,-2.3017;-1.1986,-.5779,-1.8424;.3087,-.7743,-2.1475;-.2742,2.2293,-1.3251;.0184,2.9446,-1.9017;-.3143,1.3811,-1.8615;4.0895,.3828,-.3787; Optimization basicity/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 7 9 15 13 17 8 11 10 12 19 25 14 21 16 28 17 18 19 20 21 23 24 27 26 27 0.9883 0.9633 1.7458 1.7129 1.024 1.5193 0.9632 0.9637 0.9726 0.9622 1.0257 1.0179 1.5489 1.5688 0.9633 1.7261 0.9784 0.9624 1.8412 0.9785 1.8862 0.9872 0.9847 0.9733 0.9714 1.6228 0.9642 1.0044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 15 6 6 16 17 10 10 10 18 18 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 8 11 11 10 12 12 14 21 21 16 28 28 17 16 18 18 19 18 20 21 20 21 21 24 27 27 26 27 27 107.7292 106.3611 124.977 112.9589 129.4082 107.8333 106.9358 107.7244 108.8821 106.5724 127.6746 125.722 109.2904 128.1997 109.5388 149.5998 123.7792 107.6831 106.5534 152.0444 95.0405 111.4915 114.2004 105.0361 122.4112 107.9163 105.738 109.2084 119.2125 120.9806 101.1047 108.6132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 1 13 22 1 9 9 9 1 13 22 2 4 10 12 20 21 27 2 4 10 12 20 21 27 7 15 19 25 19 19 25 7 15 19 25 19 19 25 4 18 7 1 12 3 2 4 18 7 1 12 3 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 160.8527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.574 184.4329 170.8699 166.2307 181.6807 167.3727 177.2429 172.6888 171.7298 187.3951 188.4547 178.3427 168.9351 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 3 3 20 20 2 2 2 3 3 3 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 16 17 17 17 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 18 18 18 22 22 22 22 7 7 7 7 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 17 17 18 18 19 19 19 25 25 25 25 8 11 8 11 10 18 21 10 18 21 16 28 16 28 18 20 21 18 20 21 26 27 26 27 10 18 20 10 18 20 17 17 6 18 19 19 10 20 21 12 26 12 26 -146.6458 -4.4539 75.5357 -142.2725 -37.033 -134.7396 90.1947 -166.8002 95.4931 -39.5725 20.9588 -115.2418 -92.4462 131.3533 -22.3063 -129.1669 105.4165 91.2538 -15.6068 -141.0234 -55.8533 61.9892 -168.1516 -50.3091 -140.4571 -27.8904 95.1875 40.9285 153.4951 -83.4269 11.2724 156.3005 -169.8596 -44.4044 -166.4378 58.8489 -31.0129 82.848 -153.9319 85.696 -145.961 -31.2262 97.1168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00080 0.00106 0.00111 0.00126 0.00196 0.00233 0.00330 0.00386 0.00460 0.00503 0.00575 0.00671 0.00842 0.00852 0.00929 0.00957 0.01104 0.01187 0.01241 0.01295 0.01334 0.01481 0.01511 0.01662 0.01758 0.01787 0.01868 0.01960 0.01982 0.02212 0.02258 0.02293 0.02478 0.02598 0.03004 0.03147 0.03287 0.03562 0.03826 0.04086 0.04377 0.05245 0.05759 0.05947 0.06347 0.06575 0.07611 0.08027 0.08273 0.09262 0.09761 0.10411 0.11528 0.16271 0.24739 0.32820 0.34635 0.37236 0.41653 0.44442 0.45385 0.46150 0.46420 0.46918 0.47963 0.48460 0.49399 0.53194 0.53464 0.53476 0.53592 0.53951 0.53953 0.54067 0.58566 0.95927 1.56891 Angle between quadratic step and forces= 74.61 degrees. 1 2 3 0.00076351 0.00000102 0.00000000 0.00000081 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 1.86769 1.82029 3.29909 3.23685 1.93502 2.87104 1.82014 1.82118 1.83792 1.81820 1.93821 1.92355 2.92701 2.96465 1.82040 3.26185 1.84898 1.81875 3.47935 1.84903 3.56433 1.86559 1.86075 1.83925 1.83562 3.06661 1.82214 1.89796 1.88023 1.85635 2.18126 1.97150 2.25860 1.88205 1.86638 1.88015 1.90035 1.86004 2.22834 2.19426 1.90748 2.23751 1.91181 2.61101 2.16036 1.87943 1.85971 2.65368 1.65877 1.94589 1.99317 1.83323 2.13648 1.88349 1.84548 1.90605 2.08065 2.11151 1.76461 1.89566 2.80741 2.95962 3.21896 2.98224 2.90127 3.17093 2.92120 3.09347 3.01399 2.99725 3.27066 3.28916 3.11267 2.94847 -2.55945 -0.07774 1.31835 -2.48312 -0.64635 -2.35165 1.57420 -2.91121 1.66667 -0.69067 0.36580 -2.01135 -1.61349 2.29255 -0.38932 -2.25439 1.83987 1.59268 -0.27239 -2.46132 -0.97482 1.08192 -2.93480 -0.87806 -2.45144 -0.48678 1.66134 0.71434 2.67900 -1.45607 0.19674 2.72796 -2.96461 -0.77500 -2.90489 1.02711 -0.54128 1.44597 -2.68662 1.49568 -2.54750 -0.54500 1.69501 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00037 -0.00023 0.00001 -0.00007 -0.00000 -0.00001 -0.00003 -0.00002 -0.00005 0.00013 0.00027 -0.00048 -0.00000 -0.00032 -0.00009 -0.00001 0.00153 0.00002 -0.00102 -0.00004 0.00003 0.00001 0.00000 -0.00039 0.00000 0.00004 0.00011 0.00060 -0.00075 0.00006 -0.00047 0.00015 0.00005 0.00000 -0.00007 0.00005 -0.00011 0.00008 0.00056 0.00016 0.00010 -0.00150 -0.00025 -0.00003 -0.00016 0.00110 -0.00072 0.00011 -0.00025 0.00054 0.00022 0.00009 -0.00002 0.00028 -0.00003 -0.00003 0.00003 0.00006 0.00008 0.00031 -0.00018 0.00022 -0.00038 -0.00006 -0.00012 -0.00008 0.00014 0.00002 -0.00008 0.00008 0.00001 -0.00001 -0.00099 -0.00153 -0.00065 -0.00119 0.00025 0.00093 0.00003 0.00004 0.00072 -0.00018 0.00019 -0.00121 0.00018 -0.00122 0.00003 -0.00028 -0.00025 0.00004 -0.00027 -0.00024 0.00004 0.00016 -0.00005 0.00007 -0.00114 -0.00218 -0.00117 -0.00181 -0.00286 -0.00185 -0.00066 0.00032 0.00124 0.00082 0.00126 0.00172 -0.00152 -0.00152 -0.00073 -0.00020 -0.00014 -0.00034 -0.00028 0.00001 -0.00001 0.00037 -0.00023 0.00001 -0.00007 -0.00000 -0.00001 -0.00003 -0.00002 -0.00005 0.00013 0.00027 -0.00048 -0.00000 -0.00032 -0.00008 -0.00001 0.00153 0.00002 -0.00102 -0.00004 0.00003 0.00001 0.00000 -0.00039 0.00000 0.00004 0.00011 0.00060 -0.00075 0.00006 -0.00047 0.00015 0.00005 0.00000 -0.00007 0.00005 -0.00011 0.00008 0.00056 0.00016 0.00010 -0.00150 -0.00025 -0.00003 -0.00016 0.00110 -0.00072 0.00011 -0.00025 0.00054 0.00022 0.00009 -0.00002 0.00028 -0.00003 -0.00003 0.00003 0.00006 0.00008 0.00031 -0.00018 0.00022 -0.00038 -0.00006 -0.00012 -0.00008 0.00014 0.00002 -0.00008 0.00008 0.00001 -0.00001 -0.00099 -0.00153 -0.00065 -0.00119 0.00025 0.00093 0.00003 0.00004 0.00072 -0.00018 0.00019 -0.00121 0.00018 -0.00122 0.00003 -0.00028 -0.00025 0.00004 -0.00027 -0.00024 0.00004 0.00016 -0.00005 0.00007 -0.00114 -0.00218 -0.00117 -0.00181 -0.00286 -0.00185 -0.00066 0.00032 0.00124 0.00082 0.00126 0.00172 -0.00152 -0.00152 -0.00073 -0.00020 -0.00014 -0.00034 -0.00028 1.86771 1.82028 3.29946 3.23662 1.93503 2.87097 1.82013 1.82117 1.83789 1.81818 1.93816 1.92368 2.92728 2.96417 1.82040 3.26153 1.84889 1.81874 3.48088 1.84906 3.56331 1.86555 1.86077 1.83926 1.83563 3.06622 1.82214 1.89801 1.88034 1.85695 2.18051 1.97157 2.25813 1.88220 1.86643 1.88015 1.90028 1.86009 2.22823 2.19435 1.90804 2.23766 1.91191 2.60951 2.16011 1.87940 1.85954 2.65477 1.65805 1.94601 1.99293 1.83377 2.13670 1.88358 1.84545 1.90633 2.08062 2.11148 1.76464 1.89572 2.80749 2.95993 3.21878 2.98247 2.90089 3.17087 2.92109 3.09340 3.01413 2.99727 3.27058 3.28924 3.11267 2.94846 -2.56044 -0.07926 1.31769 -2.48431 -0.64610 -2.35072 1.57422 -2.91118 1.66738 -0.69085 0.36599 -2.01256 -1.61331 2.29132 -0.38929 -2.25467 1.83961 1.59272 -0.27266 -2.46156 -0.97479 1.08207 -2.93485 -0.87799 -2.45258 -0.48896 1.66016 0.71252 2.67614 -1.45792 0.19608 2.72828 -2.96337 -0.77418 -2.90363 1.02882 -0.54280 1.44445 -2.68735 1.49548 -2.54764 -0.54534 1.69473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.003926 0.000764 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.389126e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 616.9929050005 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259083248 0.000000 0.988341 0.000000 0.963256 1.576230 0.000000 4.750221 4.784710 5.681348 0.000000 5.288148 5.703425 5.519652 5.597823 0.000000 4.642179 5.389176 5.149265 4.030095 5.574728 0.000000 2.665596 1.712866 3.256108 4.758172 6.544673 6.491515 0.000000 3.095379 2.275846 3.827482 4.255849 6.945330 6.304181 0.972585 0.000000 4.158935 4.047654 5.097282 1.023971 5.285614 4.498332 3.867685 3.436651 0.000000 3.421817 3.458913 4.314571 1.646922 4.420550 4.001794 3.651289 3.451438 1.025655 0.000000 3.427642 2.439698 3.849042 5.610189 7.235771 7.443881 0.962150 1.563590 4.693571 4.541815 0.000000 3.928794 3.673501 4.889060 1.649018 6.053981 4.811788 3.274688 2.659844 1.017896 1.662470 4.071229 0.000000 4.664052 4.970703 5.002775 4.878303 0.963175 5.375465 5.674756 6.054381 4.459546 3.605997 6.363887 5.199707 0.000000 5.150958 5.297779 5.489327 5.259620 1.544335 6.256226 5.769726 6.189842 4.735116 3.989258 6.357288 5.463707 0.963314 0.000000 5.625397 5.840454 6.508272 1.519291 6.287418 3.470167 6.029053 5.478398 2.528281 2.920210 6.912969 2.952919 5.735322 6.257750 0.000000 5.267471 5.637667 6.083123 2.061008 6.007465 2.508363 6.099550 5.634034 2.935034 3.014137 7.028304 3.339054 5.543949 6.190994 0.978438 0.000000 4.122425 4.754895 4.770092 3.117513 5.358286 0.963726 5.699634 5.454504 3.558489 3.116084 6.658234 3.849859 5.003097 5.814074 2.730376 1.841194 0.000000 3.557250 4.204821 4.197312 3.003429 4.435557 1.568128 5.214016 5.102326 3.219638 2.543634 6.171865 3.630971 4.053230 4.872045 3.040706 2.318177 0.978466 0.000000 2.708509 3.114364 3.410792 2.952641 3.391338 3.439608 3.966962 4.080337 2.566303 1.548905 4.872474 3.048924 2.710307 3.359463 3.809481 3.510750 2.788437 1.886161 0.000000 1.745804 2.235338 2.429754 3.596417 3.836367 3.768219 3.365975 3.623325 3.080245 2.119940 4.254051 3.278271 3.170747 3.765764 4.490871 4.150411 3.170166 2.344858 0.987225 0.000000 3.286056 3.660955 3.831586 3.551909 2.437072 4.035852 4.475991 4.718287 3.135024 2.149205 5.305395 3.761082 1.726097 2.418475 4.428192 4.169968 3.511863 2.553055 0.984664 1.594446 0.000000 2.840396 3.111590 3.562362 3.706249 6.820742 3.547163 3.804592 3.413210 3.621474 3.404551 4.644495 3.115540 6.191453 6.795894 4.018984 3.649096 2.905734 3.065792 3.499557 3.165149 4.472346 0.000000 1.939801 2.341793 2.598202 4.126595 6.362803 3.723491 3.381965 3.239104 3.861799 3.420755 4.218502 3.430436 5.751632 6.354026 4.624346 4.205006 3.158144 3.063373 3.176994 2.604219 4.085566 0.973289 0.000000 3.234439 3.691106 3.939773 3.409710 6.465402 2.609938 4.515623 4.153994 3.545244 3.270685 5.412144 3.279037 5.918321 6.608186 3.439848 2.896728 1.994824 2.335813 3.248907 3.124236 4.210003 0.971371 1.550395 0.000000 3.833446 3.421010 4.731729 3.022821 7.238763 5.380286 2.810975 1.927453 2.573936 2.980802 3.486785 1.568825 6.386605 6.671378 3.968386 4.227987 4.473308 4.416623 4.012352 3.885588 4.842623 2.601043 3.000372 3.168189 0.000000 4.732643 4.295512 5.602328 3.503672 8.138297 5.988931 3.531532 2.574687 3.215235 3.796307 4.052227 2.224477 7.283206 7.545124 4.267427 4.632831 5.097809 5.171226 4.922376 4.837323 5.753969 3.179117 3.727231 3.738233 0.964236 0.000000 3.384166 3.186512 4.253688 3.144790 7.141417 4.663282 3.076791 2.351817 2.869314 3.045551 3.845899 2.019134 6.360849 6.777093 3.830821 3.867300 3.820401 3.865816 3.778470 3.568650 4.704555 1.622781 2.149417 2.261775 1.004359 1.598967 0.000000 6.546538 6.771353 7.418022 2.245669 6.673492 3.992550 6.924736 6.366152 3.262772 3.696475 7.793202 3.771448 6.191040 6.686253 0.962440 1.585408 3.403100 3.744908 4.561374 5.322690 5.061642 4.952948 5.570404 4.331454 4.831910 5.045414 4.752796 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9277,1.8411,1.413;-1.5484,2.0715,.6791;-.9796,2.5419,2.0719;.6054,-1.6493,-1.4209;4.0738,2.5562,-.1483;1.7566,-1.8048,2.4381;-2.4127,1.9758,-.7966;-2.6507,1.0643,-1.0384;.2158,-.7303,-1.6492;.6108,-.0632,-.9777;-3.093,2.5602,-1.1451;-.7917,-.7781,-1.5122;3.2449,2.3707,-.6024;3.2499,2.8971,-1.4092;1.0808,-2.9379,-.7715;1.3029,-2.7648,.1656;1.2617,-1.6453,1.6267;1.5025,-.7542,1.3021;1.2268,.745,.1913;.5443,1.2861,.6561;1.9597,1.346,-.0756;-1.5516,-.9284,1.5055;-1.4297,.0012,1.7671;-.7126,-1.3723,1.7116;-2.271,-.8248,-.992;-2.893,-1.4832,-1.3229;-2.1261,-.9852,-.0111;1.6841,-3.5972,-1.1288; 0.6944137 0.6551080 0.4840964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660767444768 -688.660767445 1 6.864431140136e+02 -2.849662050953e+03 8.575911728194e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.52D+01 1.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.32D+00 1.67D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.75D-03 9.94D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.55D-05 6.24D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D-08 1.99D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.76D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.86D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.238 -1.413 78.095 2.851 1.026 72.411 88.139 -1.036 89.871 4.363 1.284 87.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4195S Tue Aug 1 12:28:03 2023 -19.32094 -19.27874 -19.27848 -19.27826 -19.27739 -19.27376 -19.26770 -19.25702 -19.24807 -1.22810 -1.17308 -1.17038 -1.16841 -1.16254 -1.15933 -1.14970 -1.14214 -1.13324 -0.72802 -0.72265 -0.70152 -0.69502 -0.69399 -0.68707 -0.68652 -0.68104 -0.66924 -0.65891 -0.59376 -0.57713 -0.56090 -0.55036 -0.54565 -0.53563 -0.52631 -0.52250 -0.50794 -0.48217 -0.47911 -0.47831 -0.46975 -0.46897 -0.46710 -0.45073 -0.44589 -0.13176 -0.10379 -0.09964 -0.08689 -0.07192 -0.06086 -0.04555 -0.02908 -0.02258 -0.01612 -0.01267 -0.00897 0.00090 0.00608 0.01003 0.02162 0.02952 0.03280 0.03522 0.04811 0.04990 0.05548 0.06803 0.06836 0.07278 0.08135 0.09079 0.09484 0.09906 0.10572 0.11080 0.11224 0.12150 0.12394 0.13035 0.13170 0.14215 0.14269 0.14593 0.15119 0.15673 0.15989 0.16593 0.17548 0.18378 0.19664 0.20458 0.22912 0.25336 0.27272 0.30330 0.31528 0.32758 0.33530 0.35873 0.36266 0.37487 0.38614 0.39669 0.40576 0.40634 0.41590 0.41995 0.42526 0.44373 0.45364 0.46258 0.48053 0.48312 0.48472 0.51107 0.53093 0.54688 0.56107 0.75981 0.77298 0.78724 0.78907 0.79199 0.81943 0.83233 0.84153 0.84951 0.85798 0.87187 0.88247 0.89297 0.89394 0.90003 0.90698 0.92374 0.92864 0.93476 0.93669 0.94663 0.95372 0.97211 0.97860 0.99022 1.02535 1.03583 1.06706 1.08801 1.11596 1.12622 1.13006 1.14205 1.16015 1.16179 1.18062 1.19683 1.19806 1.21766 1.22794 1.23605 1.24831 1.26689 1.28562 1.29404 1.30774 1.32467 1.34571 1.36351 1.37124 1.38227 1.39218 1.40374 1.41643 1.43796 1.44363 1.46039 1.46226 1.48103 1.50696 1.51738 1.53576 1.55268 1.56377 1.57399 1.61847 1.62774 1.65302 1.67497 1.69723 1.73554 1.74088 1.77975 1.84168 1.88764 1.88904 1.89544 1.90557 1.92099 1.94648 2.01774 2.04413 2.09163 2.11379 2.11832 2.13399 2.14460 2.15474 2.17540 2.19043 2.21706 2.23435 2.26418 2.27414 2.33038 2.33858 2.37604 2.38787 2.41878 2.42765 2.45231 2.50665 2.51224 2.53850 2.55940 2.59244 2.62827 2.64946 2.67164 2.69278 2.71376 2.75465 2.92781 2.93857 2.95449 2.96138 2.97168 2.98569 2.99438 2.99473 3.00517 3.01728 3.02332 3.03444 3.04028 3.06055 3.06596 3.07380 3.13301 3.13812 3.15320 3.16000 3.17958 3.18837 3.20387 3.21276 3.21688 3.23166 3.43702 3.53931 3.55227 3.56055 3.57460 3.57861 3.59613 3.60573 3.64245 3.68711 3.69435 3.72152 3.75926 3.77103 3.77596 3.78418 3.79879 3.81465 3.81665 4.79105 4.80985 4.83748 4.85552 4.88417 4.88718 4.90053 4.92061 4.99758 5.19559 5.21171 5.24314 5.25513 5.28864 5.30546 5.32405 5.36175 5.47969 5.50549 5.50950 5.51799 5.52550 5.54367 5.56418 5.57940 5.59065 5.60837 49.71282 49.72127 49.75066 49.75974 49.76741 49.78057 49.79261 49.81733 49.83608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.726955 0.389689 0.342353 0.435113 0.312088 0.334726 -0.656456 0.348559 -0.510941 0.415212 0.332810 0.448041 -0.631405 0.309460 -0.647072 0.367539 -0.675457 0.339898 -0.879768 0.404633 0.550378 -0.578621 0.316621 0.322801 -0.747113 0.335331 0.409330 0.339207 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.005087 0.024912 0.787424 -0.009857 0.059674 -0.000833 0.075243 0.060800 -0.002452 1.00000 1.25588768e+00 6.15549979e-01 -1.53306260e-01 7.72381472e+01 -1.41339251e+00 7.80949903e+01 2.85086914e+00 1.02554963e+00 7.24105096e+01 -2.1284 -0.0011 -0.0009 -0.0005 1.7475 4.8143 33.4364 41.0046 44.2919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4357 41.0039 44.2899 62.9300 74.1567 79.7397 88.6668 96.9575 98.4073 110.3845 157.0584 162.5411 184.8567 192.4926 198.5459 216.2800 233.3864 238.6293 254.6922 263.2230 286.2456 294.0895 315.8763 334.3239 345.7798 356.4827 364.3628 380.8306 409.0080 433.5411 490.7558 497.5785 518.1435 540.5394 576.1030 615.1403 625.9031 668.2876 683.0979 735.6110 781.7935 809.8843 836.1102 898.3768 922.9584 1011.1407 1027.9368 1117.2705 1394.2455 1605.3842 1631.3622 1632.9307 1636.1026 1640.6553 1658.2956 1674.4829 1700.9332 1761.0135 1802.6092 2651.2765 2727.7857 2936.1015 3102.1779 3347.0453 3412.4130 3452.8654 3546.9842 3584.3455 3652.2177 3667.3081 3721.9181 3814.2942 3849.8924 3861.6270 3864.3926 3879.6777 3885.7283 3909.6404 4.9092 5.1816 5.1906 5.3341 4.6197 5.4016 1.0656 5.8940 6.5228 5.6655 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 616.9929050005 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259083248 0.000000 0.988341 0.000000 0.963256 1.576230 0.000000 4.750221 4.784710 5.681348 0.000000 5.288148 5.703425 5.519652 5.597823 0.000000 4.642179 5.389176 5.149265 4.030095 5.574728 0.000000 2.665596 1.712866 3.256108 4.758172 6.544673 6.491515 0.000000 3.095379 2.275846 3.827482 4.255849 6.945330 6.304181 0.972585 0.000000 4.158935 4.047654 5.097282 1.023971 5.285614 4.498332 3.867685 3.436651 0.000000 3.421817 3.458913 4.314571 1.646922 4.420550 4.001794 3.651289 3.451438 1.025655 0.000000 3.427642 2.439698 3.849042 5.610189 7.235771 7.443881 0.962150 1.563590 4.693571 4.541815 0.000000 3.928794 3.673501 4.889060 1.649018 6.053981 4.811788 3.274688 2.659844 1.017896 1.662470 4.071229 0.000000 4.664052 4.970703 5.002775 4.878303 0.963175 5.375465 5.674756 6.054381 4.459546 3.605997 6.363887 5.199707 0.000000 5.150958 5.297779 5.489327 5.259620 1.544335 6.256226 5.769726 6.189842 4.735116 3.989258 6.357288 5.463707 0.963314 0.000000 5.625397 5.840454 6.508272 1.519291 6.287418 3.470167 6.029053 5.478398 2.528281 2.920210 6.912969 2.952919 5.735322 6.257750 0.000000 5.267471 5.637667 6.083123 2.061008 6.007465 2.508363 6.099550 5.634034 2.935034 3.014137 7.028304 3.339054 5.543949 6.190994 0.978438 0.000000 4.122425 4.754895 4.770092 3.117513 5.358286 0.963726 5.699634 5.454504 3.558489 3.116084 6.658234 3.849859 5.003097 5.814074 2.730376 1.841194 0.000000 3.557250 4.204821 4.197312 3.003429 4.435557 1.568128 5.214016 5.102326 3.219638 2.543634 6.171865 3.630971 4.053230 4.872045 3.040706 2.318177 0.978466 0.000000 2.708509 3.114364 3.410792 2.952641 3.391338 3.439608 3.966962 4.080337 2.566303 1.548905 4.872474 3.048924 2.710307 3.359463 3.809481 3.510750 2.788437 1.886161 0.000000 1.745804 2.235338 2.429754 3.596417 3.836367 3.768219 3.365975 3.623325 3.080245 2.119940 4.254051 3.278271 3.170747 3.765764 4.490871 4.150411 3.170166 2.344858 0.987225 0.000000 3.286056 3.660955 3.831586 3.551909 2.437072 4.035852 4.475991 4.718287 3.135024 2.149205 5.305395 3.761082 1.726097 2.418475 4.428192 4.169968 3.511863 2.553055 0.984664 1.594446 0.000000 2.840396 3.111590 3.562362 3.706249 6.820742 3.547163 3.804592 3.413210 3.621474 3.404551 4.644495 3.115540 6.191453 6.795894 4.018984 3.649096 2.905734 3.065792 3.499557 3.165149 4.472346 0.000000 1.939801 2.341793 2.598202 4.126595 6.362803 3.723491 3.381965 3.239104 3.861799 3.420755 4.218502 3.430436 5.751632 6.354026 4.624346 4.205006 3.158144 3.063373 3.176994 2.604219 4.085566 0.973289 0.000000 3.234439 3.691106 3.939773 3.409710 6.465402 2.609938 4.515623 4.153994 3.545244 3.270685 5.412144 3.279037 5.918321 6.608186 3.439848 2.896728 1.994824 2.335813 3.248907 3.124236 4.210003 0.971371 1.550395 0.000000 3.833446 3.421010 4.731729 3.022821 7.238763 5.380286 2.810975 1.927453 2.573936 2.980802 3.486785 1.568825 6.386605 6.671378 3.968386 4.227987 4.473308 4.416623 4.012352 3.885588 4.842623 2.601043 3.000372 3.168189 0.000000 4.732643 4.295512 5.602328 3.503672 8.138297 5.988931 3.531532 2.574687 3.215235 3.796307 4.052227 2.224477 7.283206 7.545124 4.267427 4.632831 5.097809 5.171226 4.922376 4.837323 5.753969 3.179117 3.727231 3.738233 0.964236 0.000000 3.384166 3.186512 4.253688 3.144790 7.141417 4.663282 3.076791 2.351817 2.869314 3.045551 3.845899 2.019134 6.360849 6.777093 3.830821 3.867300 3.820401 3.865816 3.778470 3.568650 4.704555 1.622781 2.149417 2.261775 1.004359 1.598967 0.000000 6.546538 6.771353 7.418022 2.245669 6.673492 3.992550 6.924736 6.366152 3.262772 3.696475 7.793202 3.771448 6.191040 6.686253 0.962440 1.585408 3.403100 3.744908 4.561374 5.322690 5.061642 4.952948 5.570404 4.331454 4.831910 5.045414 4.752796 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9277,1.8411,1.413;-1.5484,2.0715,.6791;-.9796,2.5419,2.0719;.6054,-1.6493,-1.4209;4.0738,2.5562,-.1483;1.7566,-1.8048,2.4381;-2.4127,1.9758,-.7966;-2.6507,1.0643,-1.0384;.2158,-.7303,-1.6492;.6108,-.0632,-.9777;-3.093,2.5602,-1.1451;-.7917,-.7781,-1.5122;3.2449,2.3707,-.6024;3.2499,2.8971,-1.4092;1.0808,-2.9379,-.7715;1.3029,-2.7648,.1656;1.2617,-1.6453,1.6267;1.5025,-.7542,1.3021;1.2268,.745,.1913;.5443,1.2861,.6561;1.9597,1.346,-.0756;-1.5516,-.9284,1.5055;-1.4297,.0012,1.7671;-.7126,-1.3723,1.7116;-2.271,-.8248,-.992;-2.893,-1.4832,-1.3229;-2.1261,-.9852,-.0111;1.6841,-3.5972,-1.1288; 0.6944137 0.6551080 0.4840964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660767444778 -688.660767445 1 6.864431172292e+02 -2.849662053070e+03 8.575911717204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT56.900S Tue Aug 1 12:28:11 2023 -19.32094 -19.27874 -19.27848 -19.27826 -19.27739 -19.27376 -19.26770 -19.25702 -19.24807 -1.22810 -1.17308 -1.17038 -1.16841 -1.16254 -1.15933 -1.14970 -1.14214 -1.13324 -0.72802 -0.72265 -0.70152 -0.69502 -0.69399 -0.68707 -0.68652 -0.68104 -0.66924 -0.65891 -0.59376 -0.57713 -0.56090 -0.55036 -0.54565 -0.53563 -0.52631 -0.52250 -0.50794 -0.48217 -0.47911 -0.47831 -0.46975 -0.46897 -0.46710 -0.45072 -0.44589 -0.13176 -0.10379 -0.09964 -0.08689 -0.07192 -0.06086 -0.04555 -0.02908 -0.02258 -0.01612 -0.01267 -0.00897 0.00090 0.00608 0.01003 0.02162 0.02952 0.03280 0.03522 0.04811 0.04990 0.05548 0.06803 0.06836 0.07278 0.08135 0.09079 0.09484 0.09906 0.10572 0.11080 0.11224 0.12150 0.12394 0.13035 0.13170 0.14215 0.14269 0.14593 0.15119 0.15673 0.15989 0.16593 0.17548 0.18378 0.19664 0.20458 0.22912 0.25336 0.27272 0.30330 0.31528 0.32758 0.33530 0.35873 0.36266 0.37487 0.38614 0.39669 0.40576 0.40634 0.41590 0.41995 0.42526 0.44373 0.45364 0.46258 0.48053 0.48312 0.48472 0.51107 0.53093 0.54688 0.56107 0.75981 0.77298 0.78724 0.78907 0.79199 0.81943 0.83233 0.84153 0.84951 0.85798 0.87187 0.88247 0.89297 0.89394 0.90003 0.90698 0.92374 0.92864 0.93476 0.93669 0.94663 0.95372 0.97211 0.97860 0.99022 1.02535 1.03583 1.06706 1.08801 1.11596 1.12622 1.13006 1.14205 1.16015 1.16179 1.18062 1.19683 1.19806 1.21766 1.22794 1.23605 1.24831 1.26689 1.28562 1.29404 1.30774 1.32467 1.34571 1.36351 1.37124 1.38227 1.39218 1.40374 1.41643 1.43796 1.44363 1.46039 1.46226 1.48103 1.50696 1.51738 1.53576 1.55268 1.56377 1.57399 1.61847 1.62774 1.65302 1.67497 1.69723 1.73554 1.74088 1.77975 1.84168 1.88764 1.88904 1.89544 1.90557 1.92099 1.94648 2.01774 2.04413 2.09163 2.11379 2.11832 2.13399 2.14460 2.15474 2.17540 2.19043 2.21706 2.23435 2.26418 2.27414 2.33038 2.33858 2.37604 2.38787 2.41878 2.42765 2.45231 2.50665 2.51224 2.53850 2.55940 2.59244 2.62827 2.64946 2.67164 2.69278 2.71376 2.75465 2.92781 2.93857 2.95449 2.96138 2.97168 2.98569 2.99438 2.99473 3.00517 3.01728 3.02332 3.03444 3.04028 3.06055 3.06596 3.07380 3.13301 3.13812 3.15320 3.16000 3.17958 3.18837 3.20387 3.21276 3.21688 3.23166 3.43702 3.53931 3.55227 3.56055 3.57460 3.57861 3.59613 3.60573 3.64245 3.68711 3.69435 3.72152 3.75926 3.77103 3.77596 3.78418 3.79879 3.81465 3.81665 4.79105 4.80985 4.83748 4.85552 4.88417 4.88718 4.90053 4.92061 4.99758 5.19559 5.21171 5.24314 5.25513 5.28864 5.30546 5.32405 5.36175 5.47969 5.50549 5.50950 5.51799 5.52550 5.54367 5.56418 5.57940 5.59065 5.60837 49.71282 49.72127 49.75066 49.75974 49.76741 49.78057 49.79261 49.81733 49.83608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.726955 0.389689 0.342353 0.435113 0.312088 0.334726 -0.656456 0.348558 -0.510941 0.415212 0.332810 0.448041 -0.631405 0.309460 -0.647073 0.367540 -0.675457 0.339898 -0.879768 0.404633 0.550378 -0.578622 0.316621 0.322801 -0.747113 0.335331 0.409330 0.339207 1.00000 3.1921 1.5646 -0.3897 3.5762 -17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917 10.9721 5.1026 -16.0747 -0.4116 7.0572 2.4917 43.4202 14.2279 19.5059 44.9839 55.0610 -33.5471 13.2503 4.5596 -15.9291 -20.4154 -682.8178 -783.8779 -477.1931 172.0214 87.2137 -57.0952 30.1895 36.3742 -1.4066 -52.1872 -215.3966 -165.1454 -41.7660 -37.7979 -28.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF57 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6607674 RMSD=2.621e-09 Dipole=0.1963256,-0.6941073,1.2080278 Quadrupole=3.6341254,0.4865421,-4.1206675,-4.7917464,-2.4400393,-9.9404523 PG=C01 [X(H19O9)] 0 -2.3432671754 -0.8295945123 -0.296670377 0 -2.671653379 0.0908538488 -0.1491767574 0 -3.1061764621 -1.4176423567 -0.2910511821 0 2.0126736336 0.9939538416 0.218160932 0 0.0902001586 -2.6066667078 4.0489896428 0 1.7727376256 -2.7460286839 -1.2639419192 0 -2.6760348368 1.7899285228 0.0677036117 0 -1.9985075696 2.2419795677 -0.4638301924 0 1.1181105095 1.2846729943 0.6228271953 0 0.6137044158 0.4290075188 0.8785191385 0 -3.4205971699 2.3908661903 0.168867528 0 0.5942457607 1.7719878521 -0.1011916022 0 -0.0794437076 -1.7334210318 3.6797080664 0 -0.3022469124 -1.1601229517 4.4211001034 0 3.146994811 0.3645340646 -0.5726553457 0 2.8870654663 -0.5375015392 -0.8485336742 0 1.5873830269 -1.8280227738 -1.0366164093 0 1.0703450381 -1.8261102251 -0.2059154009 0 -0.0146418676 -0.9724204194 1.0792381619 0 -0.9295626027 -1.0147185718 0.7108022747 0 -0.052189758 -1.2672552594 2.0179742654 0 -0.4405960296 -0.1756996745 -2.3016929921 0 -1.1986068866 -0.577871247 -1.8423791698 0 0.3087365626 -0.7742584755 -2.1474563999 0 -0.2742144553 2.2292834623 -1.3250660816 0 0.0184117574 2.9445706286 -1.9016809754 0 -0.3143120855 1.3811209812 -1.8614891827 0 4.0895099056 0.3827643932 -0.3786865748 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3433,-.8296,-.2967;-2.6717,.0909,-.1492;-3.1062,-1.4176,-.2911;2.0127,.994,.2182;.0902,-2.6067,4.049;1.7727,-2.746,-1.2639;-2.676,1.7899,.0677;-1.9985,2.242,-.4638;1.1181,1.2847,.6228;.6137,.429,.8785;-3.4206,2.3909,.1689;.5942,1.772,-.1012;-.0794,-1.7334,3.6797;-.3022,-1.1601,4.4211;3.147,.3645,-.5727;2.8871,-.5375,-.8485;1.5874,-1.828,-1.0366;1.0703,-1.8261,-.2059;-.0146,-.9724,1.0792;-.9296,-1.0147,.7108;-.0522,-1.2673,2.018;-.4406,-.1757,-2.3017;-1.1986,-.5779,-1.8424;.3087,-.7743,-2.1475;-.2742,2.2293,-1.3251;.0184,2.9446,-1.9017;-.3143,1.3811,-1.8615;4.0895,.3828,-.3787; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 616.9929050005 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259083248 0.000000 0.988341 0.000000 0.963256 1.576230 0.000000 4.750221 4.784710 5.681348 0.000000 5.288148 5.703425 5.519652 5.597823 0.000000 4.642179 5.389176 5.149265 4.030095 5.574728 0.000000 2.665596 1.712866 3.256108 4.758172 6.544673 6.491515 0.000000 3.095379 2.275846 3.827482 4.255849 6.945330 6.304181 0.972585 0.000000 4.158935 4.047654 5.097282 1.023971 5.285614 4.498332 3.867685 3.436651 0.000000 3.421817 3.458913 4.314571 1.646922 4.420550 4.001794 3.651289 3.451438 1.025655 0.000000 3.427642 2.439698 3.849042 5.610189 7.235771 7.443881 0.962150 1.563590 4.693571 4.541815 0.000000 3.928794 3.673501 4.889060 1.649018 6.053981 4.811788 3.274688 2.659844 1.017896 1.662470 4.071229 0.000000 4.664052 4.970703 5.002775 4.878303 0.963175 5.375465 5.674756 6.054381 4.459546 3.605997 6.363887 5.199707 0.000000 5.150958 5.297779 5.489327 5.259620 1.544335 6.256226 5.769726 6.189842 4.735116 3.989258 6.357288 5.463707 0.963314 0.000000 5.625397 5.840454 6.508272 1.519291 6.287418 3.470167 6.029053 5.478398 2.528281 2.920210 6.912969 2.952919 5.735322 6.257750 0.000000 5.267471 5.637667 6.083123 2.061008 6.007465 2.508363 6.099550 5.634034 2.935034 3.014137 7.028304 3.339054 5.543949 6.190994 0.978438 0.000000 4.122425 4.754895 4.770092 3.117513 5.358286 0.963726 5.699634 5.454504 3.558489 3.116084 6.658234 3.849859 5.003097 5.814074 2.730376 1.841194 0.000000 3.557250 4.204821 4.197312 3.003429 4.435557 1.568128 5.214016 5.102326 3.219638 2.543634 6.171865 3.630971 4.053230 4.872045 3.040706 2.318177 0.978466 0.000000 2.708509 3.114364 3.410792 2.952641 3.391338 3.439608 3.966962 4.080337 2.566303 1.548905 4.872474 3.048924 2.710307 3.359463 3.809481 3.510750 2.788437 1.886161 0.000000 1.745804 2.235338 2.429754 3.596417 3.836367 3.768219 3.365975 3.623325 3.080245 2.119940 4.254051 3.278271 3.170747 3.765764 4.490871 4.150411 3.170166 2.344858 0.987225 0.000000 3.286056 3.660955 3.831586 3.551909 2.437072 4.035852 4.475991 4.718287 3.135024 2.149205 5.305395 3.761082 1.726097 2.418475 4.428192 4.169968 3.511863 2.553055 0.984664 1.594446 0.000000 2.840396 3.111590 3.562362 3.706249 6.820742 3.547163 3.804592 3.413210 3.621474 3.404551 4.644495 3.115540 6.191453 6.795894 4.018984 3.649096 2.905734 3.065792 3.499557 3.165149 4.472346 0.000000 1.939801 2.341793 2.598202 4.126595 6.362803 3.723491 3.381965 3.239104 3.861799 3.420755 4.218502 3.430436 5.751632 6.354026 4.624346 4.205006 3.158144 3.063373 3.176994 2.604219 4.085566 0.973289 0.000000 3.234439 3.691106 3.939773 3.409710 6.465402 2.609938 4.515623 4.153994 3.545244 3.270685 5.412144 3.279037 5.918321 6.608186 3.439848 2.896728 1.994824 2.335813 3.248907 3.124236 4.210003 0.971371 1.550395 0.000000 3.833446 3.421010 4.731729 3.022821 7.238763 5.380286 2.810975 1.927453 2.573936 2.980802 3.486785 1.568825 6.386605 6.671378 3.968386 4.227987 4.473308 4.416623 4.012352 3.885588 4.842623 2.601043 3.000372 3.168189 0.000000 4.732643 4.295512 5.602328 3.503672 8.138297 5.988931 3.531532 2.574687 3.215235 3.796307 4.052227 2.224477 7.283206 7.545124 4.267427 4.632831 5.097809 5.171226 4.922376 4.837323 5.753969 3.179117 3.727231 3.738233 0.964236 0.000000 3.384166 3.186512 4.253688 3.144790 7.141417 4.663282 3.076791 2.351817 2.869314 3.045551 3.845899 2.019134 6.360849 6.777093 3.830821 3.867300 3.820401 3.865816 3.778470 3.568650 4.704555 1.622781 2.149417 2.261775 1.004359 1.598967 0.000000 6.546538 6.771353 7.418022 2.245669 6.673492 3.992550 6.924736 6.366152 3.262772 3.696475 7.793202 3.771448 6.191040 6.686253 0.962440 1.585408 3.403100 3.744908 4.561374 5.322690 5.061642 4.952948 5.570404 4.331454 4.831910 5.045414 4.752796 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9277,1.8411,1.413;-1.5484,2.0715,.6791;-.9796,2.5419,2.0719;.6054,-1.6493,-1.4209;4.0738,2.5562,-.1483;1.7566,-1.8048,2.4381;-2.4127,1.9758,-.7966;-2.6507,1.0643,-1.0384;.2158,-.7303,-1.6492;.6108,-.0632,-.9777;-3.093,2.5602,-1.1451;-.7917,-.7781,-1.5122;3.2449,2.3707,-.6024;3.2499,2.8971,-1.4092;1.0808,-2.9379,-.7715;1.3029,-2.7648,.1656;1.2617,-1.6453,1.6267;1.5025,-.7542,1.3021;1.2268,.745,.1913;.5443,1.2861,.6561;1.9597,1.346,-.0756;-1.5516,-.9284,1.5055;-1.4297,.0012,1.7671;-.7126,-1.3723,1.7116;-2.271,-.8248,-.992;-2.893,-1.4832,-1.3229;-2.1261,-.9852,-.0111;1.6841,-3.5972,-1.1288; 0.6944137 0.6551080 0.4840964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660767444777 -688.660767445 1 6.864431172292e+02 -2.849662053070e+03 8.575911717204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1431.400S Tue Aug 1 12:31:35 2023 -19.32094 -19.27874 -19.27848 -19.27826 -19.27739 -19.27376 -19.26770 -19.25702 -19.24807 -1.22810 -1.17308 -1.17038 -1.16841 -1.16254 -1.15933 -1.14970 -1.14214 -1.13324 -0.72802 -0.72265 -0.70152 -0.69502 -0.69399 -0.68707 -0.68652 -0.68104 -0.66924 -0.65891 -0.59376 -0.57713 -0.56090 -0.55036 -0.54565 -0.53563 -0.52631 -0.52250 -0.50794 -0.48217 -0.47911 -0.47831 -0.46975 -0.46897 -0.46710 -0.45072 -0.44589 -0.13176 -0.10379 -0.09964 -0.08689 -0.07192 -0.06086 -0.04555 -0.02908 -0.02258 -0.01612 -0.01267 -0.00897 0.00090 0.00608 0.01003 0.02162 0.02952 0.03280 0.03522 0.04811 0.04990 0.05548 0.06803 0.06836 0.07278 0.08135 0.09079 0.09484 0.09906 0.10572 0.11080 0.11224 0.12150 0.12394 0.13035 0.13170 0.14215 0.14269 0.14593 0.15119 0.15673 0.15989 0.16593 0.17548 0.18378 0.19664 0.20458 0.22912 0.25336 0.27272 0.30330 0.31528 0.32758 0.33530 0.35873 0.36266 0.37487 0.38614 0.39669 0.40576 0.40634 0.41590 0.41995 0.42526 0.44373 0.45364 0.46258 0.48053 0.48312 0.48472 0.51107 0.53093 0.54688 0.56107 0.75981 0.77298 0.78724 0.78907 0.79199 0.81943 0.83233 0.84153 0.84951 0.85798 0.87187 0.88247 0.89297 0.89394 0.90003 0.90698 0.92374 0.92864 0.93476 0.93669 0.94663 0.95372 0.97211 0.97860 0.99022 1.02535 1.03583 1.06706 1.08801 1.11596 1.12622 1.13006 1.14205 1.16015 1.16179 1.18062 1.19683 1.19806 1.21766 1.22794 1.23605 1.24831 1.26689 1.28562 1.29404 1.30774 1.32467 1.34571 1.36351 1.37124 1.38227 1.39218 1.40374 1.41643 1.43796 1.44363 1.46039 1.46226 1.48103 1.50696 1.51738 1.53576 1.55268 1.56377 1.57399 1.61847 1.62774 1.65302 1.67497 1.69723 1.73554 1.74088 1.77975 1.84168 1.88764 1.88904 1.89544 1.90557 1.92099 1.94648 2.01774 2.04413 2.09163 2.11379 2.11832 2.13399 2.14460 2.15474 2.17540 2.19043 2.21706 2.23435 2.26418 2.27414 2.33038 2.33858 2.37604 2.38787 2.41878 2.42765 2.45231 2.50665 2.51224 2.53850 2.55940 2.59244 2.62827 2.64946 2.67164 2.69278 2.71376 2.75465 2.92781 2.93857 2.95449 2.96138 2.97168 2.98569 2.99438 2.99473 3.00517 3.01728 3.02332 3.03444 3.04028 3.06055 3.06596 3.07380 3.13301 3.13812 3.15320 3.16000 3.17958 3.18837 3.20387 3.21276 3.21688 3.23166 3.43702 3.53931 3.55227 3.56055 3.57460 3.57861 3.59613 3.60573 3.64245 3.68711 3.69435 3.72152 3.75926 3.77103 3.77596 3.78418 3.79879 3.81465 3.81665 4.79105 4.80985 4.83748 4.85552 4.88417 4.88718 4.90053 4.92061 4.99758 5.19559 5.21171 5.24314 5.25513 5.28864 5.30546 5.32405 5.36175 5.47969 5.50549 5.50950 5.51799 5.52550 5.54367 5.56418 5.57940 5.59065 5.60837 49.71282 49.72127 49.75066 49.75974 49.76741 49.78057 49.79261 49.81733 49.83608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.726955 0.389689 0.342353 0.435113 0.312088 0.334726 -0.656456 0.348558 -0.510941 0.415212 0.332810 0.448041 -0.631405 0.309460 -0.647073 0.367540 -0.675457 0.339898 -0.879768 0.404633 0.550378 -0.578622 0.316621 0.322801 -0.747113 0.335331 0.409330 0.339207 1.00000 3.1921 1.5646 -0.3897 3.5762 -17.4172 -23.2868 -44.4641 -0.4116 7.0572 2.4917 10.9721 5.1026 -16.0747 -0.4116 7.0572 2.4917 43.4202 14.2279 19.5059 44.9839 55.0610 -33.5471 13.2503 4.5596 -15.9291 -20.4154 -682.8178 -783.8779 -477.1931 172.0214 87.2137 -57.0952 30.1895 36.3742 -1.4066 -52.1872 -215.3966 -165.1454 -41.7660 -37.7979 -28.4684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF57 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6607674 RMSD=2.620e-09 Dipole=0.1963256,-0.6941073,1.2080278 Quadrupole=3.6341254,0.4865421,-4.1206675,-4.7917464,-2.4400393,-9.9404523 PG=C01 [X(H19O9)] 0 -2.3432671754 -0.8295945123 -0.296670377 0 -2.671653379 0.0908538488 -0.1491767574 0 -3.1061764621 -1.4176423567 -0.2910511821 0 2.0126736336 0.9939538416 0.218160932 0 0.0902001586 -2.6066667078 4.0489896428 0 1.7727376256 -2.7460286839 -1.2639419192 0 -2.6760348368 1.7899285228 0.0677036117 0 -1.9985075696 2.2419795677 -0.4638301924 0 1.1181105095 1.2846729943 0.6228271953 0 0.6137044158 0.4290075188 0.8785191385 0 -3.4205971699 2.3908661903 0.168867528 0 0.5942457607 1.7719878521 -0.1011916022 0 -0.0794437076 -1.7334210318 3.6797080664 0 -0.3022469124 -1.1601229517 4.4211001034 0 3.146994811 0.3645340646 -0.5726553457 0 2.8870654663 -0.5375015392 -0.8485336742 0 1.5873830269 -1.8280227738 -1.0366164093 0 1.0703450381 -1.8261102251 -0.2059154009 0 -0.0146418676 -0.9724204194 1.0792381619 0 -0.9295626027 -1.0147185718 0.7108022747 0 -0.052189758 -1.2672552594 2.0179742654 0 -0.4405960296 -0.1756996745 -2.3016929921 0 -1.1986068866 -0.577871247 -1.8423791698 0 0.3087365626 -0.7742584755 -2.1474563999 0 -0.2742144553 2.2292834623 -1.3250660816 0 0.0184117574 2.9445706286 -1.9016809754 0 -0.3143120855 1.3811209812 -1.8614891827 0 4.0895099056 0.3827643932 -0.3786865748 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3433,-.8296,-.2967;-2.6717,.0909,-.1492;-3.1062,-1.4176,-.2911;2.0127,.994,.2182;.0902,-2.6067,4.049;1.7727,-2.746,-1.2639;-2.676,1.7899,.0677;-1.9985,2.242,-.4638;1.1181,1.2847,.6228;.6137,.429,.8785;-3.4206,2.3909,.1689;.5942,1.772,-.1012;-.0794,-1.7334,3.6797;-.3022,-1.1601,4.4211;3.147,.3645,-.5727;2.8871,-.5375,-.8485;1.5874,-1.828,-1.0366;1.0703,-1.8261,-.2059;-.0146,-.9724,1.0792;-.9296,-1.0147,.7108;-.0522,-1.2673,2.018;-.4406,-.1757,-2.3017;-1.1986,-.5779,-1.8424;.3087,-.7743,-2.1475;-.2742,2.2293,-1.3251;.0184,2.9446,-1.9017;-.3143,1.3811,-1.8615;4.0895,.3828,-.3787; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF57 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 616.9929050005 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259083248 0.000000 0.988341 0.000000 0.963256 1.576230 0.000000 4.750221 4.784710 5.681348 0.000000 5.288148 5.703425 5.519652 5.597823 0.000000 4.642179 5.389176 5.149265 4.030095 5.574728 0.000000 2.665596 1.712866 3.256108 4.758172 6.544673 6.491515 0.000000 3.095379 2.275846 3.827482 4.255849 6.945330 6.304181 0.972585 0.000000 4.158935 4.047654 5.097282 1.023971 5.285614 4.498332 3.867685 3.436651 0.000000 3.421817 3.458913 4.314571 1.646922 4.420550 4.001794 3.651289 3.451438 1.025655 0.000000 3.427642 2.439698 3.849042 5.610189 7.235771 7.443881 0.962150 1.563590 4.693571 4.541815 0.000000 3.928794 3.673501 4.889060 1.649018 6.053981 4.811788 3.274688 2.659844 1.017896 1.662470 4.071229 0.000000 4.664052 4.970703 5.002775 4.878303 0.963175 5.375465 5.674756 6.054381 4.459546 3.605997 6.363887 5.199707 0.000000 5.150958 5.297779 5.489327 5.259620 1.544335 6.256226 5.769726 6.189842 4.735116 3.989258 6.357288 5.463707 0.963314 0.000000 5.625397 5.840454 6.508272 1.519291 6.287418 3.470167 6.029053 5.478398 2.528281 2.920210 6.912969 2.952919 5.735322 6.257750 0.000000 5.267471 5.637667 6.083123 2.061008 6.007465 2.508363 6.099550 5.634034 2.935034 3.014137 7.028304 3.339054 5.543949 6.190994 0.978438 0.000000 4.122425 4.754895 4.770092 3.117513 5.358286 0.963726 5.699634 5.454504 3.558489 3.116084 6.658234 3.849859 5.003097 5.814074 2.730376 1.841194 0.000000 3.557250 4.204821 4.197312 3.003429 4.435557 1.568128 5.214016 5.102326 3.219638 2.543634 6.171865 3.630971 4.053230 4.872045 3.040706 2.318177 0.978466 0.000000 2.708509 3.114364 3.410792 2.952641 3.391338 3.439608 3.966962 4.080337 2.566303 1.548905 4.872474 3.048924 2.710307 3.359463 3.809481 3.510750 2.788437 1.886161 0.000000 1.745804 2.235338 2.429754 3.596417 3.836367 3.768219 3.365975 3.623325 3.080245 2.119940 4.254051 3.278271 3.170747 3.765764 4.490871 4.150411 3.170166 2.344858 0.987225 0.000000 3.286056 3.660955 3.831586 3.551909 2.437072 4.035852 4.475991 4.718287 3.135024 2.149205 5.305395 3.761082 1.726097 2.418475 4.428192 4.169968 3.511863 2.553055 0.984664 1.594446 0.000000 2.840396 3.111590 3.562362 3.706249 6.820742 3.547163 3.804592 3.413210 3.621474 3.404551 4.644495 3.115540 6.191453 6.795894 4.018984 3.649096 2.905734 3.065792 3.499557 3.165149 4.472346 0.000000 1.939801 2.341793 2.598202 4.126595 6.362803 3.723491 3.381965 3.239104 3.861799 3.420755 4.218502 3.430436 5.751632 6.354026 4.624346 4.205006 3.158144 3.063373 3.176994 2.604219 4.085566 0.973289 0.000000 3.234439 3.691106 3.939773 3.409710 6.465402 2.609938 4.515623 4.153994 3.545244 3.270685 5.412144 3.279037 5.918321 6.608186 3.439848 2.896728 1.994824 2.335813 3.248907 3.124236 4.210003 0.971371 1.550395 0.000000 3.833446 3.421010 4.731729 3.022821 7.238763 5.380286 2.810975 1.927453 2.573936 2.980802 3.486785 1.568825 6.386605 6.671378 3.968386 4.227987 4.473308 4.416623 4.012352 3.885588 4.842623 2.601043 3.000372 3.168189 0.000000 4.732643 4.295512 5.602328 3.503672 8.138297 5.988931 3.531532 2.574687 3.215235 3.796307 4.052227 2.224477 7.283206 7.545124 4.267427 4.632831 5.097809 5.171226 4.922376 4.837323 5.753969 3.179117 3.727231 3.738233 0.964236 0.000000 3.384166 3.186512 4.253688 3.144790 7.141417 4.663282 3.076791 2.351817 2.869314 3.045551 3.845899 2.019134 6.360849 6.777093 3.830821 3.867300 3.820401 3.865816 3.778470 3.568650 4.704555 1.622781 2.149417 2.261775 1.004359 1.598967 0.000000 6.546538 6.771353 7.418022 2.245669 6.673492 3.992550 6.924736 6.366152 3.262772 3.696475 7.793202 3.771448 6.191040 6.686253 0.962440 1.585408 3.403100 3.744908 4.561374 5.322690 5.061642 4.952948 5.570404 4.331454 4.831910 5.045414 4.752796 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9277,1.8411,1.413;-1.5484,2.0715,.6791;-.9796,2.5419,2.0719;.6054,-1.6493,-1.4209;4.0738,2.5562,-.1483;1.7566,-1.8048,2.4381;-2.4127,1.9758,-.7966;-2.6507,1.0643,-1.0384;.2158,-.7303,-1.6492;.6108,-.0632,-.9777;-3.093,2.5602,-1.1451;-.7917,-.7781,-1.5122;3.2449,2.3707,-.6024;3.2499,2.8971,-1.4092;1.0808,-2.9379,-.7715;1.3029,-2.7648,.1656;1.2617,-1.6453,1.6267;1.5025,-.7542,1.3021;1.2268,.745,.1913;.5443,1.2861,.6561;1.9597,1.346,-.0756;-1.5516,-.9284,1.5055;-1.4297,.0012,1.7671;-.7126,-1.3723,1.7116;-2.271,-.8248,-.992;-2.893,-1.4832,-1.3229;-2.1261,-.9852,-.0111;1.6841,-3.5972,-1.1288; 0.6944137 0.6551080 0.4840964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.05D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668593378251 -688.686944590117 -0.018351211867 -688.687031966838 -0.000087376721 -688.687074292968 -0.000042326130 -688.687084888303 -0.000010595335 -688.687085098850 -0.000000210548 -688.687085146162 -0.000000047312 -688.687085148512 -0.000000002349 -688.687085148579 -0.000000000067 -688.687085148628 -0.000000000049 -688.687085149 10 6.863768034119e+02 -2.849692295808e+03 8.576614105715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1441.700S Tue Aug 1 12:34:35 2023 -19.32090 -19.27829 -19.27827 -19.27758 -19.27671 -19.27324 -19.26705 -19.25694 -19.24850 -1.22705 -1.17167 -1.16922 -1.16719 -1.16117 -1.15797 -1.14850 -1.14105 -1.13229 -0.72693 -0.72162 -0.70017 -0.69386 -0.69272 -0.68546 -0.68494 -0.67973 -0.66811 -0.65816 -0.59363 -0.57701 -0.56083 -0.55032 -0.54546 -0.53574 -0.52668 -0.52261 -0.50820 -0.48234 -0.47928 -0.47834 -0.46985 -0.46940 -0.46715 -0.45144 -0.44691 -0.13247 -0.10429 -0.10069 -0.08810 -0.07307 -0.06199 -0.04645 -0.03061 -0.02361 -0.01630 -0.01322 -0.00944 0.00000 0.00545 0.00919 0.02015 0.02787 0.03115 0.03402 0.04628 0.04792 0.05293 0.06564 0.06662 0.07082 0.07822 0.08756 0.09229 0.09440 0.10165 0.10656 0.10889 0.11851 0.12065 0.12651 0.12843 0.13703 0.14017 0.14279 0.14787 0.15231 0.15659 0.16089 0.16985 0.17321 0.18705 0.19680 0.22135 0.24379 0.26218 0.27549 0.30013 0.31106 0.31577 0.33449 0.34350 0.35264 0.36412 0.36733 0.37212 0.37911 0.38162 0.38687 0.38941 0.39823 0.41542 0.41972 0.42563 0.43349 0.44342 0.44572 0.46361 0.47341 0.47910 0.50061 0.50147 0.51563 0.52236 0.52856 0.53493 0.53853 0.55671 0.56548 0.57325 0.58765 0.60064 0.61583 0.62006 0.62652 0.63449 0.64194 0.66822 0.67640 0.68461 0.69309 0.70225 0.71156 0.71948 0.72316 0.72656 0.73741 0.74007 0.75594 0.76021 0.76897 0.77539 0.78366 0.78986 0.80244 0.80824 0.82135 0.82812 0.83527 0.84318 0.85056 0.85370 0.85821 0.86052 0.87047 0.88609 0.88928 0.89998 0.90678 0.91632 0.92503 0.93977 0.94702 0.95113 0.96739 0.97263 0.98108 0.98890 1.00133 1.00686 1.01549 1.02273 1.02829 1.03636 1.03961 1.04993 1.05122 1.05914 1.06555 1.06934 1.08399 1.10304 1.11138 1.12317 1.13116 1.14338 1.14909 1.15530 1.16371 1.17661 1.18437 1.18949 1.20823 1.22088 1.22782 1.24106 1.24570 1.25361 1.25861 1.29180 1.29525 1.30223 1.32834 1.34342 1.35289 1.35472 1.36852 1.38563 1.39282 1.40376 1.40486 1.41974 1.42613 1.44170 1.45306 1.47112 1.48835 1.49075 1.50738 1.51913 1.53259 1.55532 1.56568 1.57589 1.59235 1.60536 1.62291 1.64850 1.69433 1.70659 1.74074 1.75278 1.76662 1.78735 1.85976 1.87419 1.89116 1.92355 1.98544 2.00039 2.02461 2.04231 2.08952 2.09752 2.10196 2.13150 2.17216 2.19024 2.54705 2.56103 2.56337 2.58414 2.60281 2.61519 2.62286 2.62927 2.66172 2.68583 2.70836 2.73210 2.75760 2.77015 2.79518 2.84326 2.88674 2.90365 2.90866 2.91827 2.95589 3.00494 3.00680 3.03393 3.05980 3.07538 3.08124 3.08975 3.10554 3.13090 3.13440 3.14850 3.15633 3.16939 3.17595 3.18640 3.19927 3.20670 3.21451 3.22935 3.23919 3.25496 3.27188 3.27862 3.28304 3.28857 3.30305 3.30797 3.31608 3.32307 3.32948 3.33838 3.34653 3.36018 3.36526 3.38170 3.39363 3.39893 3.40432 3.41493 3.44059 3.45759 3.45953 3.48970 3.56550 3.65277 3.66738 3.68764 3.70081 3.71274 3.74461 3.76879 3.78221 3.82220 3.83923 3.85925 3.86760 3.89260 3.89785 3.90606 3.94783 3.95103 3.96984 3.98120 3.99219 4.00441 4.02849 4.03310 4.05993 4.07617 4.09860 4.11930 4.14820 4.18227 4.21381 4.22556 4.24906 4.26384 4.26985 4.29513 4.29794 4.30893 4.44052 4.47543 4.49569 4.49621 4.50563 4.52672 4.56037 4.57542 4.61465 4.65065 4.65345 4.68242 4.70525 4.72048 4.73331 4.73636 4.75618 4.77449 4.78320 4.84241 4.92482 4.94845 4.96114 4.97240 4.99573 5.01065 5.02418 5.03292 5.04843 5.06246 5.07259 5.07964 5.08563 5.09256 5.09447 5.11088 5.11670 5.12018 5.12680 5.13697 5.14237 5.15088 5.17006 5.17951 5.20209 5.21095 5.22004 5.24475 5.25585 5.26677 5.27245 5.28880 5.29895 5.30987 5.31798 5.32601 5.32954 5.33900 5.34579 5.37274 5.37919 5.38493 5.40278 5.41836 5.43006 5.43481 5.44177 5.44911 5.46447 5.46990 5.47895 5.48006 5.50538 5.51051 5.51859 5.52216 5.53735 5.55439 5.61448 5.62660 5.63351 5.63968 5.64396 5.65615 5.66221 5.67233 5.68769 5.71810 5.75872 5.77120 6.59606 6.60673 6.76234 6.79614 6.82773 6.83167 6.83954 6.85084 6.87246 6.87339 6.88028 6.88248 6.89639 6.90437 6.91482 6.93811 6.95459 6.97463 7.03050 14.18897 14.20209 14.20948 14.22012 14.22500 14.23034 14.23318 14.23964 14.25591 14.26421 14.26941 14.28074 14.28960 14.29725 14.30476 14.30760 14.32044 14.33003 14.33676 14.34015 14.34781 14.35273 14.35926 14.36368 14.37044 14.37767 14.38839 14.53259 14.54356 14.54932 14.54980 14.55522 14.56561 14.56692 14.57295 14.72256 14.73612 14.86913 14.88851 14.90951 14.91387 14.91585 14.95096 14.95507 14.96071 49.83230 49.84350 49.86852 49.88350 49.89809 49.90912 49.92343 49.92825 49.96093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.679151 0.411886 0.286868 0.500289 0.252238 0.292256 -0.598844 0.338209 -0.640733 0.512538 0.265355 0.491448 -0.506085 0.250259 -0.611483 0.363103 -0.629188 0.352849 -0.879858 0.419763 0.511806 -0.570953 0.290177 0.301735 -0.748304 0.288197 0.467674 0.267949 1.00000 3.0537 1.4208 -0.4590 3.3992 -18.1153 -23.2822 -44.0024 -0.2949 6.8223 2.4577 10.3514 5.1844 -15.5358 -0.2949 6.8223 2.4577 41.8268 12.4570 18.5933 43.1607 53.0994 -32.4293 12.6799 3.9099 -15.7487 -19.5888 -695.4662 -784.2735 -474.4054 168.5615 86.0265 -58.4607 30.5410 34.8356 -1.0854 -60.2162 -215.5446 -164.0302 -40.1559 -36.5880 -27.9102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF57 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6870851 RMSD=1.116e-09 Dipole=0.2206434,-0.6329729,1.1572124 Quadrupole=3.534453,0.4294147,-3.9638677,-4.4972598,-2.510957,-9.598862 PG=C01 [X(H19O9)] 0 -2.3432671754 -0.8295945123 -0.296670377 0 -2.671653379 0.0908538488 -0.1491767574 0 -3.1061764621 -1.4176423567 -0.2910511821 0 2.0126736336 0.9939538416 0.218160932 0 0.0902001586 -2.6066667078 4.0489896428 0 1.7727376256 -2.7460286839 -1.2639419192 0 -2.6760348368 1.7899285228 0.0677036117 0 -1.9985075696 2.2419795677 -0.4638301924 0 1.1181105095 1.2846729943 0.6228271953 0 0.6137044158 0.4290075188 0.8785191385 0 -3.4205971699 2.3908661903 0.168867528 0 0.5942457607 1.7719878521 -0.1011916022 0 -0.0794437076 -1.7334210318 3.6797080664 0 -0.3022469124 -1.1601229517 4.4211001034 0 3.146994811 0.3645340646 -0.5726553457 0 2.8870654663 -0.5375015392 -0.8485336742 0 1.5873830269 -1.8280227738 -1.0366164093 0 1.0703450381 -1.8261102251 -0.2059154009 0 -0.0146418676 -0.9724204194 1.0792381619 0 -0.9295626027 -1.0147185718 0.7108022747 0 -0.052189758 -1.2672552594 2.0179742654 0 -0.4405960296 -0.1756996745 -2.3016929921 0 -1.1986068866 -0.577871247 -1.8423791698 0 0.3087365626 -0.7742584755 -2.1474563999 0 -0.2742144553 2.2292834623 -1.3250660816 0 0.0184117574 2.9445706286 -1.9016809754 0 -0.3143120855 1.3811209812 -1.8614891827 0 4.0895099056 0.3827643932 -0.3786865748