Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF195 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:-4.1771,2.8536,1.1133;-4.9156,3.2488,.6449;-4.0268,3.3946,1.8914;1.2801,.8735,1.0261;2.5385,-3.2424,.0805;3.2248,-1.1034,-1.3601;-3.6586,.2353,.9618;-3.8569,1.1975,1.021;.4184,1.214,.6692;-.5294,.3194,.8683;-4.2246,-.2099,1.5967;.549,1.2919,-.2943;2.2831,-2.3317,-.0839;1.3727,-2.3459,-.4248;2.687,.0374,1.3536;2.5915,-.8906,1.0795;3.3148,-.248,-1.8057;3.8347,.2943,-1.2058;-1.2672,-.4998,.9396;-1.0979,-1.0883,.1643;-2.248,-.1822,.9563;-.2759,-1.7403,-1.2174;-.7385,-2.2922,-1.8536;.046,-.9372,-1.6948;.8385,.5417,-2.0417;.6687,1.0315,-2.8506;1.8108,.3161,-2.0308;3.0522,.0406,2.2409; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228807/Gau-22235.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228807/" 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/ CONF195 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9597 0.9596 1.6893 0.9929 1.669 0.96 2.006 0.9688 0.9842 0.9601 1.4711 1.3184 0.9754 1.1048 0.9722 1.8776 1.9269 0.9724 0.9596 0.9614 1.622 0.988 1.031 1.7349 0.9609 0.9881 1.7134 0.9608 0.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 13 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 24 24 26 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 3 8 8 17 11 21 21 10 12 12 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 26 27 27 106.5091 121.5281 124.5663 151.277 107.1443 118.0897 115.8584 109.6913 105.4427 107.4403 124.3948 107.1796 125.3272 103.0323 81.2045 112.474 160.1866 109.8805 120.0442 107.5302 157.4195 105.1454 106.5448 113.0671 106.0574 114.0793 111.0516 158.4392 101.2982 120.2461 100.1058 120.9988 103.5142 107.6818 161.8026 121.9192 104.6655 107.2552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 1 9 7 17 9 1 9 7 17 4 8 10 21 27 4 8 10 21 27 15 7 19 19 25 15 7 19 19 25 22 4 1 26 4 22 4 1 26 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3079 184.7986 180.0517 173.6138 176.8345 180.3372 175.1116 181.8657 188.39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 5 6 16 5 6 14 13 13 13 4 28 6 6 18 18 10 21 19 19 19 14 20 23 22 22 1 1 1 1 7 7 7 7 9 9 9 9 6 6 6 6 6 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 19 19 20 20 20 22 22 22 24 24 7 7 7 7 19 19 19 19 15 15 15 15 13 13 13 17 17 19 19 19 19 14 14 14 16 16 16 22 22 22 16 16 25 25 25 25 20 20 22 22 22 24 24 24 25 25 11 21 11 21 10 20 10 20 16 28 16 28 5 14 16 18 27 20 21 20 21 22 22 22 15 15 15 20 23 24 13 13 24 26 24 26 22 22 14 23 24 25 25 25 26 27 -83.0214 143.9206 63.1695 -69.8885 -7.4973 -127.2382 -136.9938 103.2652 36.0175 -88.6051 -75.581 159.7964 178.1172 56.3905 -54.7849 86.6815 -33.5732 -81.2898 157.3222 31.2222 -90.1658 -169.4673 -36.7436 49.007 161.4691 35.2438 -65.2967 -85.6272 137.9493 20.4938 58.3349 -169.4008 -14.1969 -145.0318 -127.1806 101.9845 11.2084 135.6602 61.6512 -162.3524 -41.7664 -47.4669 56.863 -173.8971 -170.189 68.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 588.9269912587 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= 2.85D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 70 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00053 0.00064 0.00094 0.00118 0.00145 0.00201 0.00222 0.00269 0.00425 0.00545 0.00584 0.00874 0.00914 0.01119 0.01234 0.01403 0.01521 0.01641 0.01848 0.02046 0.02334 0.02621 0.02993 0.03050 0.03675 0.04002 0.04104 0.04540 0.04731 0.05287 0.05421 0.05701 0.06186 0.06580 0.06675 0.07489 0.07729 0.08081 0.08380 0.08556 0.09162 0.09819 0.10248 0.10462 0.10885 0.11129 0.11587 0.12092 0.13222 0.13873 0.14455 0.14960 0.15438 0.15881 0.16728 0.18234 0.18827 0.30452 0.42467 0.43891 0.45842 0.47880 0.48833 0.49325 0.50444 0.50920 0.52416 0.53330 0.54839 0.55321 0.55391 0.55519 0.55564 0.55637 0.55744 0.56153 0.59207 -2.69389388e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.82007 1.81992 3.33678 1.90525 3.00221 1.82136 3.61143 1.84026 1.85045 1.81769 3.03058 2.12004 1.87297 2.45201 1.85230 3.49521 3.51430 1.84592 1.81863 1.81834 3.13337 1.83872 1.88982 3.66119 1.82209 1.85332 3.49626 1.82162 1.88171 1.85772 2.16588 2.19756 2.67969 1.87144 2.20345 2.11867 1.89099 1.87176 1.88396 2.12126 1.86754 2.13248 1.78215 1.54797 1.97603 2.81817 1.95736 2.18166 1.89615 2.73786 1.88332 1.94991 2.22895 1.90817 2.11256 1.92888 2.56780 1.78443 2.05497 1.81581 2.10371 1.80484 1.86613 2.71731 2.14611 1.75342 1.87889 2.94312 3.14031 3.24631 3.16831 2.99082 3.10600 3.16168 3.08265 3.18331 3.38816 -1.44652 2.12769 1.27816 -1.43081 0.44650 -1.82516 -2.20638 1.80514 0.87382 -1.45592 -1.09660 2.85684 2.59081 0.51642 -1.46416 2.64868 0.11533 -1.51761 2.49304 0.47123 -1.80131 -2.88036 -0.63438 1.00310 3.07864 0.85955 -0.93156 -1.58984 2.34509 0.28445 0.63766 3.12068 -0.65272 -2.89708 -2.99216 1.04666 0.22856 2.59559 1.04282 -2.92051 -0.83990 -0.72896 1.13010 -2.91552 -2.93751 1.26588 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00005 -0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00007 -0.00012 0.00001 0.00017 0.00001 -0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00009 -0.00002 0.00001 0.00022 0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00010 0.00006 -0.00001 0.00002 0.00002 0.00006 0.00000 0.00008 -0.00002 -0.00003 -0.00011 0.00011 0.00019 -0.00008 -0.00001 -0.00013 0.00004 0.00009 0.00013 -0.00002 0.00011 0.00003 -0.00005 -0.00006 -0.00011 0.00013 0.00011 -0.00008 0.00002 -0.00003 0.00001 -0.00003 -0.00000 0.00006 -0.00002 0.00001 0.00003 -0.00006 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00032 -0.00006 0.00038 -0.00000 0.00074 0.00061 0.00029 0.00016 0.00015 -0.00001 0.00011 -0.00005 0.00006 0.00005 0.00017 0.00007 -0.00029 0.00002 -0.00011 0.00004 -0.00009 0.00078 0.00084 0.00077 0.00074 0.00065 0.00069 -0.00084 -0.00084 -0.00091 -0.00073 -0.00065 0.00011 0.00011 -0.00028 -0.00028 0.00004 0.00020 -0.00003 -0.00016 -0.00013 0.00042 0.00037 0.00046 -0.00035 -0.00032 0.00000 0.00000 -0.00027 -0.00001 0.00012 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00025 0.00034 -0.00003 -0.00041 -0.00000 0.00005 -0.00003 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00031 0.00000 0.00001 -0.00010 -0.00000 -0.00000 -0.00000 0.00002 0.00006 -0.00013 -0.00001 0.00000 -0.00003 -0.00011 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00007 0.00010 -0.00013 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00013 0.00002 0.00012 -0.00003 -0.00005 -0.00006 0.00011 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00009 0.00004 -0.00003 0.00003 0.00014 -0.00001 -0.00000 0.00006 -0.00004 -0.00009 -0.00054 -0.00044 -0.00033 -0.00023 0.00006 0.00023 0.00019 0.00036 -0.00006 0.00001 -0.00003 0.00003 0.00015 0.00011 0.00013 -0.00022 -0.00012 -0.00008 0.00006 -0.00015 -0.00001 -0.00023 -0.00020 -0.00015 0.00021 0.00018 0.00014 0.00015 0.00007 0.00014 -0.00009 -0.00020 0.00006 0.00006 0.00015 0.00014 0.00009 -0.00012 -0.00001 -0.00002 0.00006 0.00012 0.00007 0.00021 -0.00023 -0.00022 0.00001 0.00001 -0.00032 -0.00003 0.00019 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00032 0.00022 -0.00002 -0.00024 0.00000 0.00005 -0.00007 0.00000 0.00001 -0.00000 0.00008 0.00001 0.00005 -0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00007 -0.00014 0.00001 0.00010 0.00002 -0.00012 -0.00003 0.00007 0.00006 0.00001 0.00004 0.00001 0.00001 -0.00015 0.00018 0.00028 -0.00021 -0.00002 -0.00013 0.00001 0.00008 0.00010 -0.00007 -0.00002 0.00005 0.00006 -0.00009 -0.00016 0.00007 0.00022 -0.00007 0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00005 0.00008 0.00001 -0.00004 0.00004 -0.00009 -0.00011 -0.00022 -0.00050 0.00006 -0.00023 0.00080 0.00084 0.00049 0.00052 0.00009 -0.00000 0.00009 -0.00001 0.00021 0.00016 0.00031 -0.00015 -0.00041 -0.00005 -0.00005 -0.00010 -0.00010 0.00055 0.00064 0.00061 0.00094 0.00084 0.00083 -0.00069 -0.00077 -0.00077 -0.00081 -0.00085 0.00017 0.00016 -0.00013 -0.00014 0.00013 0.00008 -0.00005 -0.00018 -0.00007 0.00054 0.00044 0.00067 -0.00058 -0.00054 1.82007 1.81993 3.33646 1.90523 3.00239 1.82136 3.61144 1.84025 1.85048 1.81770 3.03026 2.12027 1.87296 2.45177 1.85231 3.49526 3.51423 1.84592 1.81864 1.81833 3.13345 1.83873 1.88987 3.66109 1.82209 1.85332 3.49625 1.82162 1.88170 1.85772 2.16590 2.19764 2.67955 1.87145 2.20355 2.11869 1.89088 1.87173 1.88403 2.12132 1.86755 2.13253 1.78216 1.54798 1.97588 2.81835 1.95764 2.18145 1.89613 2.73772 1.88333 1.94999 2.22905 1.90810 2.11254 1.92893 2.56786 1.78434 2.05481 1.81588 2.10393 1.80477 1.86616 2.71732 2.14613 1.75340 1.87887 2.94309 3.14033 3.24629 3.16836 2.99090 3.10601 3.16164 3.08269 3.18323 3.38804 -1.44674 2.12718 1.27822 -1.43104 0.44731 -1.82433 -2.20590 1.80566 0.87392 -1.45593 -1.09652 2.85683 2.59102 0.51657 -1.46386 2.64853 0.11492 -1.51767 2.49298 0.47112 -1.80141 -2.87981 -0.63374 1.00372 3.07958 0.86038 -0.93073 -1.59052 2.34432 0.28368 0.63684 3.11983 -0.65255 -2.89692 -2.99229 1.04652 0.22869 2.59568 1.04278 -2.92069 -0.83997 -0.72842 1.13053 -2.91485 -2.93809 1.26535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001774 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.345453e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9631 0.9631 1.7657 1.0082 1.5887 0.9638 1.9111 0.9738 0.9792 0.9619 1.6037 1.1219 0.9911 1.2975 0.9802 1.8496 1.8597 0.9768 0.9624 0.9622 1.6581 0.973 1.0 1.9374 0.9642 0.9807 1.8501 0.964 0.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 13 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 24 24 26 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 3 8 8 17 11 21 21 10 12 12 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 26 27 27 106.4398 124.0955 125.9112 153.5347 107.2256 126.2481 121.391 108.346 107.2441 107.943 121.5392 107.0021 122.1822 102.1096 88.6921 113.2181 161.4693 112.1484 124.9998 108.6414 156.8678 107.9064 111.7217 127.7096 109.3299 121.0409 110.5165 147.124 102.2405 117.7409 104.0381 120.5338 103.4097 106.9215 155.6907 122.9632 100.4637 107.6525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 1 9 7 17 9 1 9 7 4 8 10 21 27 4 8 10 21 15 7 19 19 25 15 7 19 19 22 4 1 26 4 22 4 1 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 168.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9266 185.9996 181.5306 171.3613 177.9606 181.1507 176.6227 182.3904 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 5 6 16 5 6 14 13 13 13 4 28 6 6 18 18 10 21 19 19 19 14 20 23 22 1 1 1 1 7 7 7 7 9 9 9 9 6 6 6 6 6 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 19 19 20 20 20 22 22 22 24 7 7 7 7 19 19 19 19 15 15 15 15 13 13 13 17 17 19 19 19 19 14 14 14 16 16 16 22 22 22 16 16 25 25 25 25 20 20 22 22 22 24 24 24 25 11 21 11 21 10 20 10 20 16 28 16 28 5 14 16 18 27 20 21 20 21 22 22 22 15 15 15 20 23 24 13 13 24 26 24 26 22 22 14 23 24 25 25 25 26 -82.8797 121.9075 73.2333 -81.9795 25.5828 -104.5742 -126.4163 103.4267 50.0663 -83.4183 -62.8307 163.6847 148.4423 29.5885 -83.8903 151.7582 6.608 -86.9529 142.8405 26.9992 -103.2074 -165.0325 -36.3472 57.4736 176.3932 49.2484 -53.3746 -91.0909 134.3636 16.298 36.535 178.8018 -37.3979 -165.9906 -171.4381 59.9691 13.0953 148.7164 59.7494 -167.3328 -48.1225 -41.7661 64.7497 -167.047 -168.3067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0242010401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1771,2.8536,1.1133;-4.9156,3.2488,.6449;-4.0268,3.3946,1.8914;1.2801,.8735,1.0261;2.5385,-3.2424,.0805;3.2248,-1.1034,-1.3601;-3.6586,.2353,.9618;-3.8569,1.1975,1.021;.4184,1.214,.6692;-.5294,.3194,.8683;-4.2246,-.2099,1.5967;.549,1.2919,-.2942;2.2831,-2.3317,-.084;1.3727,-2.3459,-.4248;2.687,.0374,1.3536;2.5915,-.8906,1.0795;3.3148,-.248,-1.8058;3.8347,.2943,-1.2058;-1.2672,-.4998,.9396;-1.0979,-1.0883,.1643;-2.248,-.1822,.9563;-.2759,-1.7403,-1.2174;-.7385,-2.2922,-1.8535;.046,-.9372,-1.6948;.8385,.5418,-2.0417;.6687,1.0315,-2.8506;1.8108,.3161,-2.0308;3.0522,.0406,2.2409; 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1.1726219 0.3191171 0.3120272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 -1.33024848e+00 5.09548935e-01 -2.62823430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001410740 -0.002792908 -0.000739039 -0.002881618 0.001906398 -0.002381922 0.001024165 0.002480650 0.003038773 -0.000243662 0.001002860 -0.000274854 0.001065092 -0.003377092 0.000705374 0.000150695 -0.003255598 0.002068036 0.000690201 0.000078332 -0.000636868 -0.000826801 0.001007867 -0.000068208 0.001243083 0.001338647 0.000463984 -0.001108426 -0.000998622 -0.000070260 -0.002657251 -0.001588677 0.001537415 0.000346682 0.000371963 -0.001959054 0.002006505 0.005034860 -0.000050991 -0.003942572 -0.001014182 -0.001528877 -0.000756661 0.002038310 -0.001633590 0.000683372 -0.003815328 -0.001079083 -0.001277306 0.000493991 -0.001526148 0.002791573 0.001802455 0.001652416 -0.000536480 -0.000785402 0.000260414 -0.000245023 -0.000402517 0.000182598 0.001804322 -0.000858894 0.000013815 0.001620502 -0.000103832 0.003650434 -0.001245292 -0.002118194 -0.002052933 -0.000019030 0.001196803 -0.001811869 -0.001518947 0.000321281 0.002899780 -0.000718758 0.001689732 -0.002578498 0.001097223 0.000195598 -0.001286982 0.002043673 0.000151500 0.003206135 0.005034860 0.001766416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657023593529 -688.657024104014 -0.000000510484 -688.657024105500 -0.000000001486 -688.657024110266 -0.000000004766 -688.657024110476 -0.000000000210 -688.657024110494 -0.000000000018 -688.657024110 6 6.864507208663e+02 -2.771934557551e+03 8.190902499949e+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) PT44520.800S Tue Aug 1 13:29:23 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 -0.606576 0.306540 0.305022 0.433736 0.327366 0.316078 -0.716769 0.468556 -0.641703 0.496317 0.304359 0.336887 -0.686650 0.348796 -0.672841 0.362934 -0.539201 0.276944 -0.695860 0.393361 0.541791 -0.677202 0.332396 0.367163 -0.779239 0.334180 0.440060 0.323556 1.00000 -19.29380 -19.28010 -19.27631 -19.27516 -19.26394 -19.26214 -19.25821 -19.25672 -19.24167 -1.20217 -1.17350 -1.16370 -1.16236 -1.15278 -1.14867 -1.14616 -1.14086 -1.12600 -0.70574 -0.70258 -0.70056 -0.68752 -0.68608 -0.68084 -0.67869 -0.66840 -0.66773 -0.65835 -0.58431 -0.56796 -0.55745 -0.54431 -0.54059 -0.52705 -0.52004 -0.50678 -0.48838 -0.48115 -0.47599 -0.47101 -0.46343 -0.45992 -0.45092 -0.44906 -0.43917 -0.12908 -0.09689 -0.08957 -0.08380 -0.07223 -0.05690 -0.05411 -0.02922 -0.01727 -0.01265 -0.00547 0.00199 0.00919 0.01396 0.01813 0.02188 0.02491 0.03337 0.03575 0.03952 0.04515 0.05295 0.06782 0.07109 0.07542 0.08088 0.08620 0.09393 0.09965 0.10629 0.11104 0.11490 0.11871 0.12330 0.12633 0.12733 0.14114 0.14250 0.15327 0.15608 0.16058 0.16497 0.17859 0.18276 0.19257 0.20232 0.21232 0.21866 0.23210 0.24167 0.27720 0.28268 0.31147 0.31730 0.33902 0.37388 0.38143 0.38737 0.39019 0.39470 0.39740 0.40632 0.41482 0.42788 0.42836 0.44051 0.46086 0.47211 0.47645 0.48800 0.49391 0.51594 0.53236 0.56002 0.74642 0.77629 0.79362 0.80354 0.80875 0.83717 0.84289 0.84524 0.86021 0.87702 0.87878 0.88563 0.89295 0.89845 0.91282 0.91672 0.92113 0.92951 0.93407 0.94187 0.94604 0.94801 0.95526 0.96323 0.98245 0.99485 1.01261 1.06396 1.10798 1.12660 1.13323 1.13774 1.14608 1.14877 1.16687 1.17138 1.17806 1.19082 1.19278 1.20652 1.22330 1.25156 1.25837 1.27422 1.28026 1.31276 1.31395 1.32556 1.33237 1.33943 1.37072 1.38305 1.39489 1.41356 1.42919 1.44001 1.45907 1.47830 1.48767 1.50121 1.51335 1.53359 1.55224 1.57463 1.58544 1.61039 1.63196 1.64801 1.67081 1.67627 1.73583 1.76544 1.80143 1.85340 1.88474 1.89338 1.89692 1.89971 1.90574 1.92101 1.96805 2.02569 2.05238 2.10245 2.10922 2.12334 2.13335 2.16092 2.17962 2.19675 2.20585 2.24309 2.24956 2.27717 2.33643 2.34201 2.34974 2.38385 2.39211 2.41391 2.43482 2.47515 2.50622 2.51483 2.56680 2.57684 2.59235 2.61532 2.65554 2.67284 2.71132 2.72729 2.93168 2.94738 2.95326 2.96556 2.99369 2.99780 3.00418 3.00824 3.01023 3.01325 3.01512 3.02637 3.04250 3.05040 3.06501 3.10752 3.13473 3.15240 3.15781 3.17234 3.18082 3.18570 3.18983 3.20732 3.23186 3.23834 3.48934 3.54517 3.56684 3.56765 3.58272 3.59096 3.59592 3.60282 3.62147 3.69429 3.72591 3.73693 3.76556 3.77187 3.77431 3.78251 3.78909 3.81003 3.81676 4.81427 4.82540 4.84346 4.84629 4.84815 4.86731 4.87751 4.91206 4.97322 5.17272 5.21576 5.23823 5.25259 5.27502 5.29732 5.33341 5.33990 5.49235 5.49658 5.51082 5.52447 5.53583 5.54699 5.55723 5.55867 5.60782 5.79922 49.72230 49.73786 49.73930 49.76028 49.76258 49.77748 49.78473 49.80531 49.82362 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 -0.611539 0.301455 0.303651 0.446584 0.324939 0.353224 -0.736285 0.464843 -0.570188 0.493694 0.297062 0.378638 -0.668526 0.345264 -0.655298 0.361517 -0.630434 0.304758 -0.759032 0.355737 0.545490 -0.646872 0.324029 0.334190 -0.742977 0.335228 0.423146 0.327702 1.00000 -4.68541980e-01 -2.80288370e-01 3.73225174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1909 -0.7124 0.9486 1.6810 20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808 40.2032 -16.7217 -23.4815 9.3407 4.4297 1.2808 -250.0884 -2.6201 27.3320 8.9532 -18.6062 -40.3393 8.9473 2.7267 -13.0130 0.2742 -404.5291 -375.8614 -379.9527 352.2525 182.5012 48.2612 -10.6166 67.5338 -25.1608 -373.4650 -418.7701 -110.1378 117.8658 -50.2314 28.1700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6570241 5.926E-9 6.772E-6 19.740768,-6.2712804,-13.4694877,-19.7722451,-6.1772767,1.4247942 C01 [X(H19O9)] -0.6062311 -0.0313846 -0.2624672 0.000005015 -0.000004835 0.000005710 0.000001459 -0.000000162 -0.000000135 -0.000002648 0.000000446 -0.000001621 0.000017801 -0.000012231 0.000014106 0.000001753 0.000002324 -0.000001981 0.000008498 -0.000009104 -0.000001207 0.000010997 -0.000001988 -0.000006165 -0.000009383 0.000004438 0.000001633 -0.000014071 0.000020680 -0.000014068 -0.000005823 -0.000009599 0.000008288 -0.000001741 0.000003508 0.000001336 0.000005887 0.000000111 0.000002792 -0.000005388 -0.000006131 -0.000006000 -0.000002374 0.000011890 0.000005986 -0.000010378 -0.000002749 -0.000014124 0.000010592 -0.000000650 0.000006772 -0.000010683 0.000012002 -0.000005571 0.000001045 -0.000003369 0.000003482 0.000008312 0.000008237 0.000003701 -0.000003379 -0.000004224 -0.000001271 -0.000002260 -0.000004691 -0.000002764 -0.000000569 -0.000005281 0.000002050 0.000005365 0.000001633 -0.000004206 -0.000007360 -0.000001487 0.000002282 0.000001175 0.000001668 -0.000005782 0.000002192 0.000000878 0.000001531 0.000002055 -0.000005118 0.000002558 -0.000006090 0.000003804 0.000002669 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8444,2.7595,.8799;-5.6296,2.8445,.3287;-4.7832,3.5715,1.3941;1.4605,.7295,1.1245;2.4648,-3.2722,-.0572;3.2455,-1.2419,-1.3901;-3.6522,.3624,1.4853;-4.0776,1.2201,1.28;.6646,1.182,.7022;-.2358,.5314,.8591;-4.1299,-.0225,2.2261;.8384,1.233,-.2722;2.2655,-2.3356,-.1672;1.3541,-2.2764,-.5233;2.6649,-.2071,1.5672;2.613,-1.0923,1.1573;3.3381,-.5021,-2.0166;4.255,-.2108,-1.997;-1.1954,-.3337,.9787;-1.1772,-.942,.2195;-2.1322,-.0414,1.1712;-.1912,-1.6053,-1.3107;-.6279,-2.1487,-1.9768;.1075,-.7868,-1.761;1.0526,.7944,-1.9324;.8853,1.4319,-2.6358;1.975,.4411,-2.0583;2.986,-.3042,2.4692; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization basicity/ CONF195 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:-4.8444,2.7595,.8799;-5.6296,2.8445,.3287;-4.7832,3.5715,1.3941;1.4605,.7295,1.1245;2.4648,-3.2722,-.0572;3.2455,-1.2419,-1.3901;-3.6522,.3624,1.4853;-4.0776,1.2201,1.28;.6646,1.182,.7022;-.2358,.5314,.8591;-4.1299,-.0225,2.2261;.8384,1.233,-.2722;2.2655,-2.3356,-.1672;1.3541,-2.2764,-.5233;2.6649,-.2071,1.5672;2.613,-1.0923,1.1573;3.3381,-.5021,-2.0166;4.255,-.2108,-1.997;-1.1954,-.3337,.9787;-1.1771,-.942,.2195;-2.1322,-.0414,1.1712;-.1912,-1.6053,-1.3107;-.6279,-2.1487,-1.9768;.1075,-.7868,-1.761;1.0526,.7944,-1.9324;.8853,1.4319,-2.6358;1.975,.4411,-2.0583;2.986,-.3042,2.4692; Optimization basicity/ CONF195 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/CONF195/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 13 13 14 15 15 17 17 19 19 20 22 22 24 25 25 2 3 8 9 15 13 13 17 8 11 21 10 12 19 14 16 22 16 28 18 27 20 21 22 23 24 25 26 27 0.9631 0.9631 1.7657 1.0082 1.5887 0.9638 1.9111 0.9738 0.9792 0.9619 1.6037 1.1219 0.9911 1.2975 0.9802 1.8496 1.8597 0.9768 0.9624 0.9622 1.6581 0.973 1.0 1.9374 0.9642 0.9807 1.8501 0.964 0.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 13 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 13 6 6 18 10 10 20 19 14 14 14 20 20 23 22 24 24 26 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 3 8 8 17 11 21 21 10 12 12 6 14 16 14 16 16 22 16 28 28 15 18 27 27 20 21 21 22 20 23 24 23 24 24 25 26 27 27 106.4398 124.0955 125.9112 153.5347 107.2256 126.2481 121.391 108.346 107.2441 107.943 121.5392 107.0021 122.1822 102.1096 88.6921 113.2181 161.4693 112.1484 124.9998 108.6414 156.8678 107.9064 111.7217 127.7096 109.3299 121.0409 110.5165 147.124 102.2405 117.7409 104.0381 120.5338 103.4097 106.9215 155.6907 122.9632 100.4637 107.6525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 1 9 7 17 9 1 9 7 17 4 8 10 21 27 4 8 10 21 27 15 7 19 19 25 15 7 19 19 25 22 4 1 26 4 22 4 1 26 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9266 185.9996 181.5306 171.3613 177.9606 181.1507 176.6227 182.3904 194.1272 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 8 8 11 11 10 10 12 12 17 17 17 13 13 4 4 12 12 5 6 16 5 6 14 13 13 13 4 28 6 6 18 18 10 21 19 19 19 14 20 23 22 22 1 1 1 1 7 7 7 7 9 9 9 9 6 6 6 6 6 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 19 19 20 20 20 22 22 22 24 24 7 7 7 7 19 19 19 19 15 15 15 15 13 13 13 17 17 19 19 19 19 14 14 14 16 16 16 22 22 22 16 16 25 25 25 25 20 20 22 22 22 24 24 24 25 25 11 21 11 21 10 20 10 20 16 28 16 28 5 14 16 18 27 20 21 20 21 22 22 22 15 15 15 20 23 24 13 13 24 26 24 26 22 22 14 23 24 25 25 25 26 27 -82.8797 121.9075 73.2333 -81.9795 25.5828 -104.5742 -126.4163 103.4267 50.0663 -83.4183 -62.8307 163.6847 148.4423 29.5885 -83.8903 151.7582 6.608 -86.9529 142.8405 26.9992 -103.2074 -165.0325 -36.3472 57.4736 176.3932 49.2484 -53.3746 -91.0909 134.3636 16.298 36.535 178.8018 -37.3979 -165.9906 -171.4381 59.9691 13.0953 148.7164 59.7494 -167.3328 -48.1225 -41.7661 64.7497 -167.047 -168.3067 72.5298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00039 0.00045 0.00059 0.00067 0.00089 0.00098 0.00132 0.00141 0.00163 0.00165 0.00256 0.00360 0.00481 0.00545 0.00580 0.00696 0.00737 0.00799 0.00817 0.00908 0.00920 0.01011 0.01048 0.01127 0.01252 0.01304 0.01364 0.01402 0.01438 0.01558 0.01636 0.01745 0.01813 0.01902 0.01958 0.02019 0.02204 0.02320 0.02709 0.02736 0.02818 0.02981 0.03487 0.03809 0.04830 0.04953 0.06016 0.06112 0.06585 0.07109 0.07434 0.07509 0.08007 0.09277 0.10165 0.10638 0.14398 0.26451 0.34422 0.39837 0.40902 0.42113 0.43036 0.45352 0.45739 0.47159 0.48125 0.49209 0.52968 0.53324 0.53442 0.53470 0.53908 0.54012 0.54029 0.54143 0.54168 Angle between quadratic step and forces= 74.75 degrees. 1 2 0.00080253 0.00000082 0.00000082 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.82007 1.81992 3.33678 1.90525 3.00221 1.82136 3.61143 1.84026 1.85045 1.81769 3.03058 2.12004 1.87297 2.45201 1.85230 3.49521 3.51430 1.84592 1.81863 1.81834 3.13337 1.83872 1.88982 3.66119 1.82209 1.85332 3.49626 1.82162 1.88171 1.85772 2.16588 2.19756 2.67969 1.87144 2.20345 2.11867 1.89099 1.87176 1.88396 2.12126 1.86754 2.13248 1.78215 1.54797 1.97603 2.81817 1.95736 2.18166 1.89615 2.73786 1.88332 1.94991 2.22895 1.90817 2.11256 1.92888 2.56780 1.78443 2.05497 1.81581 2.10371 1.80484 1.86613 2.71731 2.14611 1.75342 1.87889 2.94312 3.14031 3.24631 3.16831 2.99082 3.10600 3.16168 3.08265 3.18331 3.38816 -1.44652 2.12769 1.27816 -1.43081 0.44650 -1.82516 -2.20638 1.80514 0.87382 -1.45592 -1.09660 2.85684 2.59081 0.51642 -1.46416 2.64868 0.11533 -1.51761 2.49304 0.47123 -1.80131 -2.88036 -0.63438 1.00310 3.07864 0.85955 -0.93156 -1.58984 2.34509 0.28445 0.63766 3.12068 -0.65272 -2.89708 -2.99216 1.04666 0.22856 2.59559 1.04282 -2.92051 -0.83990 -0.72896 1.13010 -2.91552 -2.93751 1.26588 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00039 0.00011 -0.00038 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00018 0.00007 -0.00002 -0.00009 0.00001 0.00029 -0.00042 -0.00001 0.00001 0.00000 -0.00019 0.00000 0.00002 0.00008 -0.00000 -0.00000 0.00007 -0.00000 0.00001 0.00000 -0.00014 0.00036 -0.00040 -0.00006 0.00033 -0.00011 -0.00021 -0.00008 0.00007 -0.00014 0.00000 0.00008 -0.00003 0.00042 -0.00033 0.00062 0.00036 -0.00065 0.00000 -0.00042 -0.00005 0.00008 0.00004 0.00016 -0.00002 -0.00004 -0.00022 -0.00034 -0.00020 -0.00003 0.00063 -0.00007 -0.00005 -0.00004 0.00019 -0.00001 -0.00003 0.00017 0.00013 0.00004 0.00013 0.00027 0.00010 0.00008 0.00011 -0.00011 -0.00023 -0.00152 -0.00190 -0.00081 -0.00120 0.00100 0.00074 0.00066 0.00040 0.00025 0.00057 0.00024 0.00056 0.00049 0.00060 0.00085 -0.00089 -0.00098 -0.00007 -0.00023 -0.00022 -0.00038 0.00166 0.00147 0.00185 0.00159 0.00140 0.00128 -0.00184 -0.00223 -0.00203 -0.00141 -0.00201 0.00018 -0.00004 0.00002 -0.00020 -0.00003 0.00005 -0.00003 -0.00013 0.00013 0.00141 0.00101 0.00169 -0.00108 -0.00114 -0.00000 -0.00000 -0.00039 0.00011 -0.00038 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00018 0.00007 -0.00002 -0.00009 0.00001 0.00029 -0.00042 -0.00001 0.00001 0.00000 -0.00019 0.00000 0.00002 0.00008 -0.00000 -0.00000 0.00007 -0.00000 0.00001 0.00000 -0.00014 0.00036 -0.00040 -0.00006 0.00033 -0.00011 -0.00021 -0.00008 0.00007 -0.00014 0.00000 0.00008 -0.00003 0.00042 -0.00033 0.00062 0.00036 -0.00065 0.00000 -0.00042 -0.00005 0.00008 0.00004 0.00016 -0.00002 -0.00004 -0.00022 -0.00034 -0.00020 -0.00003 0.00063 -0.00007 -0.00005 -0.00004 0.00019 -0.00001 -0.00003 0.00017 0.00013 0.00004 0.00013 0.00027 0.00010 0.00008 0.00011 -0.00011 -0.00023 -0.00152 -0.00190 -0.00081 -0.00120 0.00100 0.00074 0.00066 0.00040 0.00025 0.00057 0.00024 0.00056 0.00049 0.00060 0.00085 -0.00089 -0.00098 -0.00007 -0.00023 -0.00022 -0.00038 0.00166 0.00147 0.00185 0.00159 0.00140 0.00128 -0.00184 -0.00223 -0.00203 -0.00141 -0.00201 0.00018 -0.00004 0.00002 -0.00020 -0.00003 0.00005 -0.00003 -0.00013 0.00013 0.00141 0.00101 0.00169 -0.00108 -0.00114 1.82007 1.81992 3.33639 1.90536 3.00182 1.82136 3.61146 1.84027 1.85048 1.81770 3.03040 2.12012 1.87296 2.45192 1.85231 3.49550 3.51388 1.84592 1.81864 1.81834 3.13319 1.83872 1.88984 3.66127 1.82209 1.85332 3.49633 1.82161 1.88173 1.85773 2.16574 2.19793 2.67928 1.87138 2.20377 2.11856 1.89078 1.87168 1.88403 2.12112 1.86754 2.13256 1.78211 1.54839 1.97569 2.81879 1.95771 2.18101 1.89615 2.73744 1.88327 1.94999 2.22899 1.90832 2.11254 1.92884 2.56758 1.78410 2.05476 1.81578 2.10434 1.80477 1.86608 2.71728 2.14630 1.75341 1.87886 2.94329 3.14044 3.24634 3.16844 2.99108 3.10610 3.16176 3.08276 3.18321 3.38793 -1.44804 2.12578 1.27735 -1.43201 0.44750 -1.82443 -2.20573 1.80553 0.87407 -1.45535 -1.09636 2.85740 2.59130 0.51702 -1.46331 2.64779 0.11435 -1.51768 2.49281 0.47100 -1.80169 -2.87870 -0.63291 1.00495 3.08023 0.86095 -0.93028 -1.59167 2.34286 0.28242 0.63625 3.11867 -0.65253 -2.89712 -2.99214 1.04646 0.22852 2.59564 1.04279 -2.92063 -0.83976 -0.72755 1.13111 -2.91383 -2.93859 1.26474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003548 0.000803 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.057267e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 577.7597938484 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) -0.0232312692 0.000000 0.963139 0.000000 0.963060 1.542768 0.000000 6.628109 7.441449 6.865377 0.000000 9.522773 10.152866 10.073524 4.291672 0.000000 9.306464 9.920655 9.766328 3.660054 2.551117 0.000000 2.744872 3.377703 3.403875 5.138486 7.280525 7.643254 0.000000 1.765749 2.439713 2.457676 5.561966 8.048076 8.174289 0.979219 0.000000 5.733130 6.520724 5.988917 1.008216 4.863857 4.112694 4.463120 4.777446 0.000000 5.118920 5.892691 5.496089 1.728336 4.753985 4.508134 3.477361 3.925658 1.121878 0.000000 3.172142 3.750845 3.746481 5.747348 7.698328 8.304292 0.961882 1.562671 5.173088 4.164113 0.000000 5.995962 6.692728 6.312521 1.609753 4.794600 3.628916 4.900229 5.155292 0.991135 1.710574 5.701121 0.000000 8.809454 9.455717 9.328222 3.422201 0.963823 1.911089 6.710286 7.414313 3.961358 3.940778 7.209685 3.844838 0.000000 8.108712 8.701813 8.691490 3.429592 1.562764 2.323573 6.005038 6.706815 3.733379 3.510419 6.535622 3.556037 0.980196 0.000000 8.103262 8.924396 8.353619 1.588699 3.474631 3.186434 6.343229 6.897931 2.584413 3.075923 6.829246 2.965401 2.774537 3.220259 0.000000 8.397940 9.171930 8.747047 2.155987 2.499774 2.629042 6.440146 7.079993 3.029148 3.292595 6.910413 3.255728 1.849585 2.410642 0.976821 0.000000 9.272604 9.854918 9.704825 3.861202 3.503593 0.973822 7.866046 8.296196 4.168451 4.702223 8.602487 3.507441 2.816496 3.051970 3.658360 3.308749 0.000000 9.994887 10.604151 10.367973 4.293835 4.042181 1.565377 8.658969 9.067444 4.702822 5.373586 9.390266 4.090539 3.438165 3.854021 3.902736 3.663682 0.962222 0.000000 4.784640 5.494102 5.319378 2.864521 4.806727 5.114469 2.603219 3.288194 2.415271 1.297546 3.203808 2.855871 4.159121 3.539805 3.906987 3.887310 5.436281 6.211006 0.000000 5.252225 5.845786 5.895360 3.251162 4.332433 4.715989 3.070716 3.769881 2.852448 1.861769 3.686606 3.005830 3.734066 2.956316 4.137372 3.907327 5.057789 5.912304 0.973011 0.000000 3.909730 4.611914 4.486753 3.674793 5.751438 6.076293 1.603715 2.321176 3.088532 2.005480 2.259228 3.540125 5.137522 4.474490 4.816321 4.860191 6.348149 7.131794 1.000049 1.621394 0.000000 6.745572 7.215551 7.429832 3.756236 3.376949 3.456722 4.864957 5.458851 3.543046 3.045577 5.525247 3.192886 2.806406 1.859687 4.288841 3.770597 3.764450 4.709951 2.804778 1.937418 3.517550 0.000000 7.073204 7.433961 7.832676 4.718395 3.809404 4.021130 5.238109 5.818599 4.465558 3.921608 5.869379 4.060998 3.417736 2.461187 5.212664 4.630520 4.294414 5.253390 3.514424 2.565430 4.075952 0.964210 0.000000 6.638680 7.104014 7.271119 3.529307 3.825796 3.192444 5.098455 5.548937 3.202223 2.953068 5.868337 2.613546 3.097709 2.303279 4.237138 3.858417 3.253207 4.193944 3.067400 2.365744 3.764282 0.980735 1.562695 0.000000 6.822406 7.346216 7.268772 3.084647 4.695496 3.041266 5.831157 6.067964 2.691084 3.085702 6.694756 1.730439 3.792626 3.392162 3.981144 3.942154 2.628987 3.357057 3.847190 3.552125 4.524848 2.773465 3.389406 1.850142 0.000000 6.852128 7.295660 7.276683 3.868357 5.592180 3.777785 6.222210 6.325256 3.354648 3.779154 7.134863 2.372417 4.710974 4.293552 4.849618 4.872821 3.184395 3.802868 4.528959 4.247550 5.076360 3.484128 3.942671 2.508585 0.963958 0.000000 7.778981 8.324899 8.209319 3.236996 4.246439 2.211980 6.650457 6.955988 3.144317 3.661579 7.472744 2.260359 3.372019 3.182234 3.747020 3.619152 1.658109 2.372123 4.458179 4.127625 5.247094 3.072250 3.672675 2.254715 0.995761 1.582056 0.000000 8.557287 9.419362 8.748596 2.281238 3.932345 3.980072 6.743723 7.323442 3.274144 3.697452 7.125695 3.806658 3.405372 3.937976 0.962380 1.575225 4.503942 4.643870 4.439247 4.774947 5.286814 5.106368 6.019083 5.139418 4.931417 5.786917 4.698482 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:-5.5487,-.8439,-.5693;-6.1446,-1.4505,-.1169;-5.9067,-.7196,-1.4546;.779,.8331,-1.6084;3.3732,1.5619,1.7319;3.7188,-.4263,.1712;-3.8,.8311,.7233;-4.4276,.242,.2564;.0131,.1856,-1.5044;-.6147,.518,-.6361;-4.2888,1.6165,.9869;.4033,-.6971,-1.2789;2.8978,1.0466,1.0705;2.1468,.6148,1.529;2.0756,1.7429,-1.4863;2.4403,1.7446,-.5801;3.708,-1.2957,-.2674;4.4295,-1.3151,-.9038;-1.2122,.9022,.4497;-.7899,.4783,1.217;-2.2081,.8631,.5318;.7232,-.5251,1.8932;.6886,-.9356,2.765;.8257,-1.2498,1.2404;1.1758,-1.9859,-.4205;.9855,-2.9057,-.6372;2.1627,-1.8622,-.4687;2.1666,2.6268,-1.8561; 1.1726219 0.3191171 0.3120272 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= 2.39D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657024110489 -688.657024110 1 6.864507210547e+02 -2.771934585651e+03 8.190902779067e+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. 8583 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818892. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.10D+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= 1.28D+00 1.90D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.21D-02 1.36D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.57D-05 5.48D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.36D-08 3.06D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.46D-11 4.07D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.65D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.495 1.923 72.423 -1.234 1.094 71.721 89.461 3.014 86.473 -1.215 1.418 86.774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6047.400S Tue Aug 1 13:42:16 2023 -19.29380 -19.28010 -19.27631 -19.27516 -19.26394 -19.26214 -19.25821 -19.25672 -19.24167 -1.20217 -1.17350 -1.16370 -1.16236 -1.15278 -1.14867 -1.14616 -1.14086 -1.12600 -0.70574 -0.70258 -0.70056 -0.68752 -0.68608 -0.68084 -0.67869 -0.66840 -0.66773 -0.65835 -0.58431 -0.56796 -0.55745 -0.54431 -0.54059 -0.52705 -0.52004 -0.50678 -0.48838 -0.48115 -0.47599 -0.47101 -0.46343 -0.45992 -0.45092 -0.44906 -0.43917 -0.12908 -0.09689 -0.08957 -0.08380 -0.07223 -0.05690 -0.05411 -0.02922 -0.01727 -0.01265 -0.00547 0.00199 0.00919 0.01396 0.01813 0.02188 0.02491 0.03337 0.03575 0.03952 0.04515 0.05295 0.06782 0.07109 0.07542 0.08088 0.08620 0.09393 0.09965 0.10629 0.11104 0.11490 0.11871 0.12330 0.12633 0.12733 0.14114 0.14250 0.15327 0.15608 0.16058 0.16497 0.17859 0.18276 0.19257 0.20232 0.21232 0.21866 0.23210 0.24167 0.27720 0.28268 0.31147 0.31730 0.33902 0.37388 0.38143 0.38737 0.39019 0.39470 0.39740 0.40632 0.41482 0.42788 0.42836 0.44051 0.46086 0.47211 0.47645 0.48800 0.49391 0.51594 0.53236 0.56002 0.74642 0.77629 0.79362 0.80354 0.80875 0.83717 0.84289 0.84524 0.86021 0.87702 0.87878 0.88563 0.89295 0.89845 0.91282 0.91672 0.92113 0.92951 0.93407 0.94187 0.94604 0.94801 0.95526 0.96323 0.98245 0.99485 1.01261 1.06396 1.10798 1.12660 1.13323 1.13774 1.14608 1.14877 1.16687 1.17138 1.17806 1.19082 1.19278 1.20652 1.22330 1.25156 1.25837 1.27422 1.28026 1.31276 1.31395 1.32556 1.33237 1.33943 1.37072 1.38305 1.39489 1.41356 1.42919 1.44001 1.45907 1.47830 1.48767 1.50121 1.51335 1.53359 1.55224 1.57463 1.58544 1.61039 1.63196 1.64801 1.67081 1.67627 1.73583 1.76544 1.80143 1.85340 1.88474 1.89338 1.89692 1.89971 1.90574 1.92101 1.96805 2.02569 2.05238 2.10245 2.10922 2.12334 2.13335 2.16092 2.17962 2.19676 2.20585 2.24309 2.24956 2.27717 2.33643 2.34201 2.34974 2.38385 2.39211 2.41391 2.43482 2.47515 2.50622 2.51483 2.56680 2.57684 2.59235 2.61532 2.65554 2.67284 2.71132 2.72729 2.93168 2.94738 2.95326 2.96556 2.99369 2.99780 3.00418 3.00824 3.01023 3.01325 3.01512 3.02637 3.04250 3.05040 3.06501 3.10752 3.13473 3.15240 3.15781 3.17234 3.18082 3.18571 3.18983 3.20732 3.23186 3.23834 3.48934 3.54517 3.56684 3.56765 3.58272 3.59096 3.59592 3.60282 3.62147 3.69429 3.72591 3.73693 3.76556 3.77187 3.77431 3.78251 3.78909 3.81003 3.81676 4.81427 4.82540 4.84346 4.84629 4.84815 4.86731 4.87751 4.91206 4.97322 5.17272 5.21576 5.23823 5.25259 5.27502 5.29732 5.33341 5.33990 5.49235 5.49658 5.51082 5.52447 5.53583 5.54699 5.55723 5.55867 5.60782 5.79922 49.72230 49.73786 49.73930 49.76028 49.76258 49.77748 49.78473 49.80531 49.82363 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 -0.611539 0.301455 0.303651 0.446584 0.324939 0.353224 -0.736285 0.464843 -0.570188 0.493694 0.297062 0.378638 -0.668526 0.345264 -0.655298 0.361517 -0.630434 0.304758 -0.759032 0.355737 0.545490 -0.646873 0.324029 0.334190 -0.742976 0.335227 0.423146 0.327702 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 -0.006433 0.025620 0.748727 0.001677 0.033921 0.027548 0.142196 0.011346 0.015397 1.00000 -4.68541859e-01 -2.80288555e-01 3.73225287e-01 8.34947969e+01 1.92287834e+00 7.24233430e+01 -1.23362164e+00 1.09425421e+00 7.17206161e+01 -1.6619 -0.7971 -0.0005 0.0005 0.0013 1.9032 12.6574 16.5073 35.2916 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 12.6521 16.5057 35.2901 43.5966 53.3049 67.8892 72.2065 92.6833 100.0048 110.6573 117.9422 138.2795 174.8667 190.2957 201.1393 213.0767 216.5346 219.4642 227.7365 238.1539 246.8748 252.0401 267.5049 297.2306 312.9963 321.4584 343.6983 389.5941 404.2010 428.3861 469.0918 473.5483 512.4961 523.6129 539.3670 558.3520 610.5974 656.6145 697.4843 727.2777 769.9444 779.9635 791.2047 819.7022 864.0927 937.3770 985.2107 1069.6694 1356.2106 1550.6433 1622.9462 1629.6244 1636.7111 1644.2628 1647.0009 1662.4476 1667.3848 1673.8903 1766.2756 1786.2728 3027.6086 3149.2338 3222.2976 3346.5971 3502.5640 3540.9735 3547.1845 3586.4551 3651.6184 3674.4821 3814.6834 3852.0536 3855.4205 3859.4215 3879.5570 3882.7618 3883.8683 3912.1834 4.5550 5.2944 5.0283 4.6442 4.4311 5.5584 5.2338 6.3865 6.1275 3.0770 1.3062 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8444,2.7595,.8799;-5.6296,2.8445,.3287;-4.7832,3.5715,1.3941;1.4605,.7295,1.1245;2.4648,-3.2722,-.0572;3.2455,-1.2419,-1.3901;-3.6522,.3624,1.4853;-4.0776,1.2201,1.28;.6646,1.182,.7022;-.2358,.5314,.8591;-4.1299,-.0225,2.2261;.8384,1.233,-.2722;2.2655,-2.3356,-.1672;1.3541,-2.2764,-.5233;2.6649,-.2071,1.5672;2.613,-1.0923,1.1573;3.3381,-.5021,-2.0166;4.255,-.2108,-1.997;-1.1954,-.3337,.9787;-1.1771,-.942,.2195;-2.1322,-.0414,1.1712;-.1912,-1.6053,-1.3107;-.6279,-2.1487,-1.9768;.1075,-.7868,-1.761;1.0526,.7944,-1.9324;.8853,1.4319,-2.6358;1.975,.4411,-2.0583;2.986,-.3042,2.4692; 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/ CONF195 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 45 577.7597938484 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) -0.0232312692 0.000000 0.963139 0.000000 0.963060 1.542768 0.000000 6.628109 7.441449 6.865377 0.000000 9.522773 10.152866 10.073524 4.291672 0.000000 9.306464 9.920655 9.766328 3.660054 2.551117 0.000000 2.744872 3.377703 3.403875 5.138486 7.280525 7.643254 0.000000 1.765749 2.439713 2.457676 5.561966 8.048076 8.174289 0.979219 0.000000 5.733130 6.520724 5.988917 1.008216 4.863857 4.112694 4.463120 4.777446 0.000000 5.118920 5.892691 5.496089 1.728336 4.753985 4.508134 3.477361 3.925658 1.121878 0.000000 3.172142 3.750845 3.746481 5.747348 7.698328 8.304292 0.961882 1.562671 5.173088 4.164113 0.000000 5.995962 6.692728 6.312521 1.609753 4.794600 3.628916 4.900229 5.155292 0.991135 1.710574 5.701121 0.000000 8.809454 9.455717 9.328222 3.422201 0.963823 1.911089 6.710286 7.414313 3.961358 3.940778 7.209685 3.844838 0.000000 8.108712 8.701813 8.691490 3.429592 1.562764 2.323573 6.005038 6.706815 3.733379 3.510419 6.535622 3.556037 0.980196 0.000000 8.103262 8.924396 8.353619 1.588699 3.474631 3.186434 6.343229 6.897931 2.584413 3.075923 6.829246 2.965401 2.774537 3.220259 0.000000 8.397940 9.171930 8.747047 2.155987 2.499774 2.629042 6.440146 7.079993 3.029148 3.292595 6.910413 3.255728 1.849585 2.410642 0.976821 0.000000 9.272604 9.854918 9.704825 3.861202 3.503593 0.973822 7.866046 8.296196 4.168451 4.702223 8.602487 3.507441 2.816496 3.051970 3.658360 3.308749 0.000000 9.994887 10.604151 10.367973 4.293835 4.042181 1.565377 8.658969 9.067444 4.702822 5.373586 9.390266 4.090539 3.438165 3.854021 3.902736 3.663682 0.962222 0.000000 4.784640 5.494102 5.319378 2.864521 4.806727 5.114469 2.603219 3.288194 2.415271 1.297546 3.203808 2.855871 4.159121 3.539805 3.906987 3.887310 5.436281 6.211006 0.000000 5.252225 5.845786 5.895360 3.251162 4.332433 4.715989 3.070716 3.769881 2.852448 1.861769 3.686606 3.005830 3.734066 2.956316 4.137372 3.907327 5.057789 5.912304 0.973011 0.000000 3.909730 4.611914 4.486753 3.674793 5.751438 6.076293 1.603715 2.321176 3.088532 2.005480 2.259228 3.540125 5.137522 4.474490 4.816321 4.860191 6.348149 7.131794 1.000049 1.621394 0.000000 6.745572 7.215551 7.429832 3.756236 3.376949 3.456722 4.864957 5.458851 3.543046 3.045577 5.525247 3.192886 2.806406 1.859687 4.288841 3.770597 3.764450 4.709951 2.804778 1.937418 3.517550 0.000000 7.073204 7.433961 7.832676 4.718395 3.809404 4.021130 5.238109 5.818599 4.465558 3.921608 5.869379 4.060998 3.417736 2.461187 5.212664 4.630520 4.294414 5.253390 3.514424 2.565430 4.075952 0.964210 0.000000 6.638680 7.104014 7.271119 3.529307 3.825796 3.192444 5.098455 5.548937 3.202223 2.953068 5.868337 2.613546 3.097709 2.303279 4.237138 3.858417 3.253207 4.193944 3.067400 2.365744 3.764282 0.980735 1.562695 0.000000 6.822406 7.346216 7.268772 3.084647 4.695496 3.041266 5.831157 6.067964 2.691084 3.085702 6.694756 1.730439 3.792626 3.392162 3.981144 3.942154 2.628987 3.357057 3.847190 3.552125 4.524848 2.773465 3.389406 1.850142 0.000000 6.852128 7.295660 7.276683 3.868357 5.592180 3.777785 6.222210 6.325256 3.354648 3.779154 7.134863 2.372417 4.710974 4.293552 4.849618 4.872821 3.184395 3.802868 4.528959 4.247550 5.076360 3.484128 3.942671 2.508585 0.963958 0.000000 7.778981 8.324899 8.209319 3.236996 4.246439 2.211980 6.650457 6.955988 3.144317 3.661579 7.472744 2.260359 3.372019 3.182234 3.747020 3.619152 1.658109 2.372123 4.458179 4.127625 5.247094 3.072250 3.672675 2.254715 0.995761 1.582056 0.000000 8.557287 9.419362 8.748596 2.281238 3.932345 3.980072 6.743723 7.323442 3.274144 3.697452 7.125695 3.806658 3.405372 3.937976 0.962380 1.575225 4.503942 4.643870 4.439247 4.774947 5.286814 5.106368 6.019083 5.139418 4.931417 5.786917 4.698482 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:-5.5487,-.8439,-.5693;-6.1446,-1.4505,-.1169;-5.9067,-.7196,-1.4546;.779,.8331,-1.6084;3.3732,1.5619,1.7319;3.7188,-.4263,.1712;-3.8,.8311,.7233;-4.4276,.242,.2564;.0131,.1856,-1.5044;-.6147,.518,-.6361;-4.2888,1.6165,.9869;.4033,-.6971,-1.2789;2.8978,1.0466,1.0705;2.1468,.6148,1.529;2.0756,1.7429,-1.4863;2.4403,1.7446,-.5801;3.708,-1.2957,-.2674;4.4295,-1.3151,-.9038;-1.2122,.9022,.4497;-.7899,.4783,1.217;-2.2081,.8631,.5318;.7232,-.5251,1.8932;.6886,-.9356,2.765;.8257,-1.2498,1.2404;1.1758,-1.9859,-.4205;.9855,-2.9057,-.6372;2.1627,-1.8622,-.4687;2.1666,2.6268,-1.8561; 1.1726219 0.3191171 0.3120272 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= 2.39D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657024110510 -688.657024111 1 6.864507212306e+02 -2.771934584656e+03 8.190902767358e+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. PT74.100S Tue Aug 1 13:42:25 2023 -19.29379 -19.28010 -19.27631 -19.27516 -19.26394 -19.26214 -19.25821 -19.25672 -19.24167 -1.20217 -1.17350 -1.16370 -1.16236 -1.15278 -1.14867 -1.14616 -1.14086 -1.12600 -0.70574 -0.70258 -0.70056 -0.68752 -0.68608 -0.68084 -0.67869 -0.66840 -0.66773 -0.65835 -0.58431 -0.56796 -0.55745 -0.54431 -0.54059 -0.52705 -0.52004 -0.50678 -0.48838 -0.48115 -0.47599 -0.47101 -0.46343 -0.45992 -0.45092 -0.44906 -0.43917 -0.12908 -0.09689 -0.08957 -0.08380 -0.07223 -0.05690 -0.05411 -0.02922 -0.01727 -0.01265 -0.00547 0.00199 0.00919 0.01396 0.01813 0.02188 0.02491 0.03337 0.03575 0.03952 0.04515 0.05295 0.06782 0.07109 0.07542 0.08088 0.08620 0.09393 0.09965 0.10629 0.11104 0.11490 0.11871 0.12330 0.12633 0.12733 0.14114 0.14250 0.15327 0.15608 0.16058 0.16497 0.17859 0.18276 0.19257 0.20232 0.21232 0.21866 0.23210 0.24167 0.27720 0.28268 0.31147 0.31730 0.33902 0.37388 0.38143 0.38737 0.39019 0.39470 0.39740 0.40632 0.41482 0.42788 0.42836 0.44051 0.46086 0.47211 0.47645 0.48800 0.49391 0.51594 0.53236 0.56002 0.74642 0.77629 0.79362 0.80354 0.80875 0.83717 0.84289 0.84524 0.86021 0.87702 0.87878 0.88563 0.89295 0.89845 0.91282 0.91672 0.92113 0.92951 0.93407 0.94187 0.94604 0.94801 0.95526 0.96323 0.98245 0.99485 1.01261 1.06396 1.10798 1.12660 1.13323 1.13774 1.14608 1.14877 1.16687 1.17138 1.17806 1.19082 1.19278 1.20652 1.22330 1.25156 1.25837 1.27422 1.28026 1.31276 1.31395 1.32556 1.33237 1.33943 1.37072 1.38305 1.39489 1.41356 1.42919 1.44001 1.45907 1.47830 1.48767 1.50121 1.51335 1.53359 1.55224 1.57463 1.58544 1.61039 1.63196 1.64801 1.67081 1.67627 1.73583 1.76544 1.80143 1.85340 1.88474 1.89338 1.89692 1.89971 1.90574 1.92101 1.96805 2.02569 2.05238 2.10245 2.10922 2.12334 2.13335 2.16092 2.17962 2.19675 2.20585 2.24309 2.24956 2.27717 2.33643 2.34201 2.34974 2.38385 2.39211 2.41391 2.43482 2.47515 2.50622 2.51483 2.56680 2.57684 2.59235 2.61532 2.65554 2.67284 2.71132 2.72729 2.93168 2.94738 2.95326 2.96556 2.99369 2.99780 3.00418 3.00824 3.01023 3.01325 3.01512 3.02637 3.04250 3.05040 3.06501 3.10752 3.13473 3.15240 3.15781 3.17234 3.18082 3.18570 3.18983 3.20732 3.23186 3.23834 3.48934 3.54517 3.56684 3.56765 3.58272 3.59096 3.59592 3.60282 3.62147 3.69429 3.72591 3.73693 3.76556 3.77187 3.77431 3.78251 3.78909 3.81003 3.81676 4.81427 4.82540 4.84346 4.84629 4.84815 4.86731 4.87751 4.91206 4.97322 5.17272 5.21576 5.23823 5.25259 5.27502 5.29732 5.33341 5.33990 5.49235 5.49658 5.51082 5.52447 5.53583 5.54699 5.55723 5.55867 5.60782 5.79922 49.72230 49.73786 49.73930 49.76028 49.76258 49.77748 49.78473 49.80531 49.82362 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 -0.611539 0.301455 0.303651 0.446584 0.324939 0.353224 -0.736285 0.464843 -0.570188 0.493694 0.297062 0.378638 -0.668526 0.345264 -0.655298 0.361517 -0.630434 0.304758 -0.759032 0.355737 0.545490 -0.646872 0.324028 0.334190 -0.742977 0.335228 0.423146 0.327702 1.00000 -1.1909 -0.7124 0.9486 1.6810 20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808 40.2032 -16.7217 -23.4815 9.3407 4.4297 1.2808 -250.0884 -2.6201 27.3320 8.9532 -18.6062 -40.3393 8.9473 2.7267 -13.0130 0.2742 -404.5291 -375.8614 -379.9528 352.2525 182.5012 48.2612 -10.6166 67.5338 -25.1608 -373.4650 -418.7701 -110.1378 117.8658 -50.2314 28.1700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF195 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6570241 RMSD=2.340e-09 Dipole=-0.6062311,-0.0313847,-0.262467 Quadrupole=19.7407678,-6.2712799,-13.4694879,-19.7722453,-6.1772767,1.4247941 PG=C01 [X(H19O9)] 0 -4.8443568193 2.759533514 0.8799142127 0 -5.6295643011 2.8444743626 0.328669241 0 -4.783204774 3.5715220675 1.394132358 0 1.4604818294 0.7295034787 1.124479857 0 2.4647819814 -3.2721697606 -0.0572321783 0 3.2454961627 -1.2418908604 -1.3901427945 0 -3.6521537885 0.3623511065 1.4852980965 0 -4.0776248143 1.2200761293 1.2799906515 0 0.6646011934 1.1820085513 0.7022101575 0 -0.2358289539 0.531444249 0.8590632405 0 -4.1299444144 -0.0225262311 2.2261104726 0 0.8384189187 1.2330389855 -0.2722286804 0 2.2654522331 -2.3356206574 -0.1672241689 0 1.3541322061 -2.2764357471 -0.523281352 0 2.6649282663 -0.2071464234 1.5671545746 0 2.6129791681 -1.0922962318 1.1572881644 0 3.3381252721 -0.502105294 -2.0166148002 0 4.2549934173 -0.2108356341 -1.9969757721 0 -1.1954126206 -0.3337227973 0.9786863116 0 -1.1771502769 -0.9419880895 0.2194567439 0 -2.1322270054 -0.0414491211 1.1711798804 0 -0.1911549822 -1.6052749679 -1.3107240301 0 -0.6278778821 -2.1486865987 -1.9768148687 0 0.1074953259 -0.7868194984 -1.7610358725 0 1.0526367775 0.7944364729 -1.9323962986 0 0.8852710076 1.4319189649 -2.6358303843 0 1.9750287653 0.4410574914 -2.0583150771 0 2.9860309424 -0.3041939172 2.4691800659 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:-4.8444,2.7595,.8799;-5.6296,2.8445,.3287;-4.7832,3.5715,1.3941;1.4605,.7295,1.1245;2.4648,-3.2722,-.0572;3.2455,-1.2419,-1.3901;-3.6522,.3624,1.4853;-4.0776,1.2201,1.28;.6646,1.182,.7022;-.2358,.5314,.8591;-4.1299,-.0225,2.2261;.8384,1.233,-.2722;2.2655,-2.3356,-.1672;1.3541,-2.2764,-.5233;2.6649,-.2071,1.5672;2.613,-1.0923,1.1573;3.3381,-.5021,-2.0166;4.255,-.2108,-1.997;-1.1954,-.3337,.9787;-1.1771,-.942,.2195;-2.1322,-.0414,1.1712;-.1912,-1.6053,-1.3107;-.6279,-2.1487,-1.9768;.1075,-.7868,-1.761;1.0526,.7944,-1.9324;.8853,1.4319,-2.6358;1.975,.4411,-2.0583;2.986,-.3042,2.4692; 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/ CONF195 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 45 577.7597938484 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) -0.0232312692 0.000000 0.963139 0.000000 0.963060 1.542768 0.000000 6.628109 7.441449 6.865377 0.000000 9.522773 10.152866 10.073524 4.291672 0.000000 9.306464 9.920655 9.766328 3.660054 2.551117 0.000000 2.744872 3.377703 3.403875 5.138486 7.280525 7.643254 0.000000 1.765749 2.439713 2.457676 5.561966 8.048076 8.174289 0.979219 0.000000 5.733130 6.520724 5.988917 1.008216 4.863857 4.112694 4.463120 4.777446 0.000000 5.118920 5.892691 5.496089 1.728336 4.753985 4.508134 3.477361 3.925658 1.121878 0.000000 3.172142 3.750845 3.746481 5.747348 7.698328 8.304292 0.961882 1.562671 5.173088 4.164113 0.000000 5.995962 6.692728 6.312521 1.609753 4.794600 3.628916 4.900229 5.155292 0.991135 1.710574 5.701121 0.000000 8.809454 9.455717 9.328222 3.422201 0.963823 1.911089 6.710286 7.414313 3.961358 3.940778 7.209685 3.844838 0.000000 8.108712 8.701813 8.691490 3.429592 1.562764 2.323573 6.005038 6.706815 3.733379 3.510419 6.535622 3.556037 0.980196 0.000000 8.103262 8.924396 8.353619 1.588699 3.474631 3.186434 6.343229 6.897931 2.584413 3.075923 6.829246 2.965401 2.774537 3.220259 0.000000 8.397940 9.171930 8.747047 2.155987 2.499774 2.629042 6.440146 7.079993 3.029148 3.292595 6.910413 3.255728 1.849585 2.410642 0.976821 0.000000 9.272604 9.854918 9.704825 3.861202 3.503593 0.973822 7.866046 8.296196 4.168451 4.702223 8.602487 3.507441 2.816496 3.051970 3.658360 3.308749 0.000000 9.994887 10.604151 10.367973 4.293835 4.042181 1.565377 8.658969 9.067444 4.702822 5.373586 9.390266 4.090539 3.438165 3.854021 3.902736 3.663682 0.962222 0.000000 4.784640 5.494102 5.319378 2.864521 4.806727 5.114469 2.603219 3.288194 2.415271 1.297546 3.203808 2.855871 4.159121 3.539805 3.906987 3.887310 5.436281 6.211006 0.000000 5.252225 5.845786 5.895360 3.251162 4.332433 4.715989 3.070716 3.769881 2.852448 1.861769 3.686606 3.005830 3.734066 2.956316 4.137372 3.907327 5.057789 5.912304 0.973011 0.000000 3.909730 4.611914 4.486753 3.674793 5.751438 6.076293 1.603715 2.321176 3.088532 2.005480 2.259228 3.540125 5.137522 4.474490 4.816321 4.860191 6.348149 7.131794 1.000049 1.621394 0.000000 6.745572 7.215551 7.429832 3.756236 3.376949 3.456722 4.864957 5.458851 3.543046 3.045577 5.525247 3.192886 2.806406 1.859687 4.288841 3.770597 3.764450 4.709951 2.804778 1.937418 3.517550 0.000000 7.073204 7.433961 7.832676 4.718395 3.809404 4.021130 5.238109 5.818599 4.465558 3.921608 5.869379 4.060998 3.417736 2.461187 5.212664 4.630520 4.294414 5.253390 3.514424 2.565430 4.075952 0.964210 0.000000 6.638680 7.104014 7.271119 3.529307 3.825796 3.192444 5.098455 5.548937 3.202223 2.953068 5.868337 2.613546 3.097709 2.303279 4.237138 3.858417 3.253207 4.193944 3.067400 2.365744 3.764282 0.980735 1.562695 0.000000 6.822406 7.346216 7.268772 3.084647 4.695496 3.041266 5.831157 6.067964 2.691084 3.085702 6.694756 1.730439 3.792626 3.392162 3.981144 3.942154 2.628987 3.357057 3.847190 3.552125 4.524848 2.773465 3.389406 1.850142 0.000000 6.852128 7.295660 7.276683 3.868357 5.592180 3.777785 6.222210 6.325256 3.354648 3.779154 7.134863 2.372417 4.710974 4.293552 4.849618 4.872821 3.184395 3.802868 4.528959 4.247550 5.076360 3.484128 3.942671 2.508585 0.963958 0.000000 7.778981 8.324899 8.209319 3.236996 4.246439 2.211980 6.650457 6.955988 3.144317 3.661579 7.472744 2.260359 3.372019 3.182234 3.747020 3.619152 1.658109 2.372123 4.458179 4.127625 5.247094 3.072250 3.672675 2.254715 0.995761 1.582056 0.000000 8.557287 9.419362 8.748596 2.281238 3.932345 3.980072 6.743723 7.323442 3.274144 3.697452 7.125695 3.806658 3.405372 3.937976 0.962380 1.575225 4.503942 4.643870 4.439247 4.774947 5.286814 5.106368 6.019083 5.139418 4.931417 5.786917 4.698482 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:-5.5487,-.8439,-.5693;-6.1446,-1.4505,-.1169;-5.9067,-.7196,-1.4546;.779,.8331,-1.6084;3.3732,1.5619,1.7319;3.7188,-.4263,.1712;-3.8,.8311,.7233;-4.4276,.242,.2564;.0131,.1856,-1.5044;-.6147,.518,-.6361;-4.2888,1.6165,.9869;.4033,-.6971,-1.2789;2.8978,1.0466,1.0705;2.1468,.6148,1.529;2.0756,1.7429,-1.4863;2.4403,1.7446,-.5801;3.708,-1.2957,-.2674;4.4295,-1.3151,-.9038;-1.2122,.9022,.4497;-.7899,.4783,1.217;-2.2081,.8631,.5318;.7232,-.5251,1.8932;.6886,-.9356,2.765;.8257,-1.2498,1.2404;1.1758,-1.9859,-.4205;.9855,-2.9057,-.6372;2.1627,-1.8622,-.4687;2.1666,2.6268,-1.8561; 1.1726219 0.3191171 0.3120272 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= 2.39D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657024110510 -688.657024111 1 6.864507212306e+02 -2.771934584656e+03 8.190902767358e+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. PT1550.100S Tue Aug 1 13:46:06 2023 -19.29379 -19.28010 -19.27631 -19.27516 -19.26394 -19.26214 -19.25821 -19.25672 -19.24167 -1.20217 -1.17350 -1.16370 -1.16236 -1.15278 -1.14867 -1.14616 -1.14086 -1.12600 -0.70574 -0.70258 -0.70056 -0.68752 -0.68608 -0.68084 -0.67869 -0.66840 -0.66773 -0.65835 -0.58431 -0.56796 -0.55745 -0.54431 -0.54059 -0.52705 -0.52004 -0.50678 -0.48838 -0.48115 -0.47599 -0.47101 -0.46343 -0.45992 -0.45092 -0.44906 -0.43917 -0.12908 -0.09689 -0.08957 -0.08380 -0.07223 -0.05690 -0.05411 -0.02922 -0.01727 -0.01265 -0.00547 0.00199 0.00919 0.01396 0.01813 0.02188 0.02491 0.03337 0.03575 0.03952 0.04515 0.05295 0.06782 0.07109 0.07542 0.08088 0.08620 0.09393 0.09965 0.10629 0.11104 0.11490 0.11871 0.12330 0.12633 0.12733 0.14114 0.14250 0.15327 0.15608 0.16058 0.16497 0.17859 0.18276 0.19257 0.20232 0.21232 0.21866 0.23210 0.24167 0.27720 0.28268 0.31147 0.31730 0.33902 0.37388 0.38143 0.38737 0.39019 0.39470 0.39740 0.40632 0.41482 0.42788 0.42836 0.44051 0.46086 0.47211 0.47645 0.48800 0.49391 0.51594 0.53236 0.56002 0.74642 0.77629 0.79362 0.80354 0.80875 0.83717 0.84289 0.84524 0.86021 0.87702 0.87878 0.88563 0.89295 0.89845 0.91282 0.91672 0.92113 0.92951 0.93407 0.94187 0.94604 0.94801 0.95526 0.96323 0.98245 0.99485 1.01261 1.06396 1.10798 1.12660 1.13323 1.13774 1.14608 1.14877 1.16687 1.17138 1.17806 1.19082 1.19278 1.20652 1.22330 1.25156 1.25837 1.27422 1.28026 1.31276 1.31395 1.32556 1.33237 1.33943 1.37072 1.38305 1.39489 1.41356 1.42919 1.44001 1.45907 1.47830 1.48767 1.50121 1.51335 1.53359 1.55224 1.57463 1.58544 1.61039 1.63196 1.64801 1.67081 1.67627 1.73583 1.76544 1.80143 1.85340 1.88474 1.89338 1.89692 1.89971 1.90574 1.92101 1.96805 2.02569 2.05238 2.10245 2.10922 2.12334 2.13335 2.16092 2.17962 2.19675 2.20585 2.24309 2.24956 2.27717 2.33643 2.34201 2.34974 2.38385 2.39211 2.41391 2.43482 2.47515 2.50622 2.51483 2.56680 2.57684 2.59235 2.61532 2.65554 2.67284 2.71132 2.72729 2.93168 2.94738 2.95326 2.96556 2.99369 2.99780 3.00418 3.00824 3.01023 3.01325 3.01512 3.02637 3.04250 3.05040 3.06501 3.10752 3.13473 3.15240 3.15781 3.17234 3.18082 3.18570 3.18983 3.20732 3.23186 3.23834 3.48934 3.54517 3.56684 3.56765 3.58272 3.59096 3.59592 3.60282 3.62147 3.69429 3.72591 3.73693 3.76556 3.77187 3.77431 3.78251 3.78909 3.81003 3.81676 4.81427 4.82540 4.84346 4.84629 4.84815 4.86731 4.87751 4.91206 4.97322 5.17272 5.21576 5.23823 5.25259 5.27502 5.29732 5.33341 5.33990 5.49235 5.49658 5.51082 5.52447 5.53583 5.54699 5.55723 5.55867 5.60782 5.79922 49.72230 49.73786 49.73930 49.76028 49.76258 49.77748 49.78473 49.80531 49.82362 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 -0.611539 0.301455 0.303651 0.446584 0.324939 0.353224 -0.736285 0.464843 -0.570188 0.493694 0.297062 0.378638 -0.668526 0.345264 -0.655298 0.361517 -0.630434 0.304758 -0.759032 0.355737 0.545490 -0.646872 0.324028 0.334190 -0.742977 0.335228 0.423146 0.327702 1.00000 -1.1909 -0.7124 0.9486 1.6810 20.8474 -36.0775 -42.8373 9.3407 4.4297 1.2808 40.2032 -16.7217 -23.4815 9.3407 4.4297 1.2808 -250.0884 -2.6201 27.3320 8.9532 -18.6062 -40.3393 8.9473 2.7267 -13.0130 0.2742 -404.5291 -375.8614 -379.9528 352.2525 182.5012 48.2612 -10.6166 67.5338 -25.1608 -373.4650 -418.7701 -110.1378 117.8658 -50.2314 28.1700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF195 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6570241 RMSD=2.340e-09 Dipole=-0.6062311,-0.0313847,-0.262467 Quadrupole=19.7407678,-6.2712799,-13.4694879,-19.7722453,-6.1772767,1.4247941 PG=C01 [X(H19O9)] 0 -4.8443568193 2.759533514 0.8799142127 0 -5.6295643011 2.8444743626 0.328669241 0 -4.783204774 3.5715220675 1.394132358 0 1.4604818294 0.7295034787 1.124479857 0 2.4647819814 -3.2721697606 -0.0572321783 0 3.2454961627 -1.2418908604 -1.3901427945 0 -3.6521537885 0.3623511065 1.4852980965 0 -4.0776248143 1.2200761293 1.2799906515 0 0.6646011934 1.1820085513 0.7022101575 0 -0.2358289539 0.531444249 0.8590632405 0 -4.1299444144 -0.0225262311 2.2261104726 0 0.8384189187 1.2330389855 -0.2722286804 0 2.2654522331 -2.3356206574 -0.1672241689 0 1.3541322061 -2.2764357471 -0.523281352 0 2.6649282663 -0.2071464234 1.5671545746 0 2.6129791681 -1.0922962318 1.1572881644 0 3.3381252721 -0.502105294 -2.0166148002 0 4.2549934173 -0.2108356341 -1.9969757721 0 -1.1954126206 -0.3337227973 0.9786863116 0 -1.1771502769 -0.9419880895 0.2194567439 0 -2.1322270054 -0.0414491211 1.1711798804 0 -0.1911549822 -1.6052749679 -1.3107240301 0 -0.6278778821 -2.1486865987 -1.9768148687 0 0.1074953259 -0.7868194984 -1.7610358725 0 1.0526367775 0.7944364729 -1.9323962986 0 0.8852710076 1.4319189649 -2.6358303843 0 1.9750287653 0.4410574914 -2.0583150771 0 2.9860309424 -0.3041939172 2.4691800659 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:-4.8444,2.7595,.8799;-5.6296,2.8445,.3287;-4.7832,3.5715,1.3941;1.4605,.7295,1.1245;2.4648,-3.2722,-.0572;3.2455,-1.2419,-1.3901;-3.6522,.3624,1.4853;-4.0776,1.2201,1.28;.6646,1.182,.7022;-.2358,.5314,.8591;-4.1299,-.0225,2.2261;.8384,1.233,-.2722;2.2655,-2.3356,-.1672;1.3541,-2.2764,-.5233;2.6649,-.2071,1.5672;2.613,-1.0923,1.1573;3.3381,-.5021,-2.0166;4.255,-.2108,-1.997;-1.1954,-.3337,.9787;-1.1771,-.942,.2195;-2.1322,-.0414,1.1712;-.1912,-1.6053,-1.3107;-.6279,-2.1487,-1.9768;.1075,-.7868,-1.761;1.0526,.7944,-1.9324;.8853,1.4319,-2.6358;1.975,.4411,-2.0583;2.986,-.3042,2.4692; 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/ CONF195 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 45 577.7597938484 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) -0.0232312692 0.000000 0.963139 0.000000 0.963060 1.542768 0.000000 6.628109 7.441449 6.865377 0.000000 9.522773 10.152866 10.073524 4.291672 0.000000 9.306464 9.920655 9.766328 3.660054 2.551117 0.000000 2.744872 3.377703 3.403875 5.138486 7.280525 7.643254 0.000000 1.765749 2.439713 2.457676 5.561966 8.048076 8.174289 0.979219 0.000000 5.733130 6.520724 5.988917 1.008216 4.863857 4.112694 4.463120 4.777446 0.000000 5.118920 5.892691 5.496089 1.728336 4.753985 4.508134 3.477361 3.925658 1.121878 0.000000 3.172142 3.750845 3.746481 5.747348 7.698328 8.304292 0.961882 1.562671 5.173088 4.164113 0.000000 5.995962 6.692728 6.312521 1.609753 4.794600 3.628916 4.900229 5.155292 0.991135 1.710574 5.701121 0.000000 8.809454 9.455717 9.328222 3.422201 0.963823 1.911089 6.710286 7.414313 3.961358 3.940778 7.209685 3.844838 0.000000 8.108712 8.701813 8.691490 3.429592 1.562764 2.323573 6.005038 6.706815 3.733379 3.510419 6.535622 3.556037 0.980196 0.000000 8.103262 8.924396 8.353619 1.588699 3.474631 3.186434 6.343229 6.897931 2.584413 3.075923 6.829246 2.965401 2.774537 3.220259 0.000000 8.397940 9.171930 8.747047 2.155987 2.499774 2.629042 6.440146 7.079993 3.029148 3.292595 6.910413 3.255728 1.849585 2.410642 0.976821 0.000000 9.272604 9.854918 9.704825 3.861202 3.503593 0.973822 7.866046 8.296196 4.168451 4.702223 8.602487 3.507441 2.816496 3.051970 3.658360 3.308749 0.000000 9.994887 10.604151 10.367973 4.293835 4.042181 1.565377 8.658969 9.067444 4.702822 5.373586 9.390266 4.090539 3.438165 3.854021 3.902736 3.663682 0.962222 0.000000 4.784640 5.494102 5.319378 2.864521 4.806727 5.114469 2.603219 3.288194 2.415271 1.297546 3.203808 2.855871 4.159121 3.539805 3.906987 3.887310 5.436281 6.211006 0.000000 5.252225 5.845786 5.895360 3.251162 4.332433 4.715989 3.070716 3.769881 2.852448 1.861769 3.686606 3.005830 3.734066 2.956316 4.137372 3.907327 5.057789 5.912304 0.973011 0.000000 3.909730 4.611914 4.486753 3.674793 5.751438 6.076293 1.603715 2.321176 3.088532 2.005480 2.259228 3.540125 5.137522 4.474490 4.816321 4.860191 6.348149 7.131794 1.000049 1.621394 0.000000 6.745572 7.215551 7.429832 3.756236 3.376949 3.456722 4.864957 5.458851 3.543046 3.045577 5.525247 3.192886 2.806406 1.859687 4.288841 3.770597 3.764450 4.709951 2.804778 1.937418 3.517550 0.000000 7.073204 7.433961 7.832676 4.718395 3.809404 4.021130 5.238109 5.818599 4.465558 3.921608 5.869379 4.060998 3.417736 2.461187 5.212664 4.630520 4.294414 5.253390 3.514424 2.565430 4.075952 0.964210 0.000000 6.638680 7.104014 7.271119 3.529307 3.825796 3.192444 5.098455 5.548937 3.202223 2.953068 5.868337 2.613546 3.097709 2.303279 4.237138 3.858417 3.253207 4.193944 3.067400 2.365744 3.764282 0.980735 1.562695 0.000000 6.822406 7.346216 7.268772 3.084647 4.695496 3.041266 5.831157 6.067964 2.691084 3.085702 6.694756 1.730439 3.792626 3.392162 3.981144 3.942154 2.628987 3.357057 3.847190 3.552125 4.524848 2.773465 3.389406 1.850142 0.000000 6.852128 7.295660 7.276683 3.868357 5.592180 3.777785 6.222210 6.325256 3.354648 3.779154 7.134863 2.372417 4.710974 4.293552 4.849618 4.872821 3.184395 3.802868 4.528959 4.247550 5.076360 3.484128 3.942671 2.508585 0.963958 0.000000 7.778981 8.324899 8.209319 3.236996 4.246439 2.211980 6.650457 6.955988 3.144317 3.661579 7.472744 2.260359 3.372019 3.182234 3.747020 3.619152 1.658109 2.372123 4.458179 4.127625 5.247094 3.072250 3.672675 2.254715 0.995761 1.582056 0.000000 8.557287 9.419362 8.748596 2.281238 3.932345 3.980072 6.743723 7.323442 3.274144 3.697452 7.125695 3.806658 3.405372 3.937976 0.962380 1.575225 4.503942 4.643870 4.439247 4.774947 5.286814 5.106368 6.019083 5.139418 4.931417 5.786917 4.698482 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:-5.5487,-.8439,-.5693;-6.1446,-1.4505,-.1169;-5.9067,-.7196,-1.4546;.779,.8331,-1.6084;3.3732,1.5619,1.7319;3.7188,-.4263,.1712;-3.8,.8311,.7233;-4.4276,.242,.2564;.0131,.1856,-1.5044;-.6147,.518,-.6361;-4.2888,1.6165,.9869;.4033,-.6971,-1.2789;2.8978,1.0466,1.0705;2.1468,.6148,1.529;2.0756,1.7429,-1.4863;2.4403,1.7446,-.5801;3.708,-1.2957,-.2674;4.4295,-1.3151,-.9038;-1.2122,.9022,.4497;-.7899,.4783,1.217;-2.2081,.8631,.5318;.7232,-.5251,1.8932;.6886,-.9356,2.765;.8257,-1.2498,1.2404;1.1758,-1.9859,-.4205;.9855,-2.9057,-.6372;2.1627,-1.8622,-.4687;2.1666,2.6268,-1.8561; 1.1726219 0.3191171 0.3120272 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= 1.40D-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= 555 555 555 555 555 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664877077229 -688.683537765104 -0.018660687875 -688.683623133813 -0.000085368709 -688.683666927943 -0.000043794130 -688.683678776235 -0.000011848292 -688.683678912343 -0.000000136108 -688.683678960318 -0.000000047974 -688.683678961815 -0.000000001497 -688.683678961861 -0.000000000046 -688.683678962 9 6.863818526853e+02 -2.771945858850e+03 8.191437646236e+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. PT1812.900S Tue Aug 1 13:49:53 2023 -19.29438 -19.27923 -19.27564 -19.27428 -19.26398 -19.26299 -19.25758 -19.25670 -19.24223 -1.20163 -1.17194 -1.16232 -1.16124 -1.15203 -1.14739 -1.14510 -1.13969 -1.12551 -0.70482 -0.70211 -0.69930 -0.68618 -0.68486 -0.68001 -0.67763 -0.66717 -0.66598 -0.65792 -0.58448 -0.56767 -0.55753 -0.54423 -0.54057 -0.52741 -0.52044 -0.50746 -0.48930 -0.48101 -0.47580 -0.47084 -0.46467 -0.46082 -0.45175 -0.44951 -0.44064 -0.12988 -0.09767 -0.09071 -0.08501 -0.07336 -0.05789 -0.05480 -0.03054 -0.01778 -0.01405 -0.00677 0.00113 0.00869 0.01303 0.01722 0.02070 0.02352 0.03168 0.03514 0.03813 0.04423 0.05076 0.06483 0.06915 0.07296 0.07730 0.08397 0.09021 0.09791 0.10182 0.10677 0.10886 0.11468 0.12107 0.12289 0.12408 0.13704 0.13843 0.14631 0.15318 0.15764 0.15900 0.17340 0.17694 0.18590 0.19585 0.20597 0.21401 0.22170 0.22637 0.26278 0.27139 0.29735 0.30645 0.32385 0.34983 0.35545 0.36000 0.36459 0.36994 0.37289 0.38076 0.38173 0.38839 0.39511 0.39907 0.40510 0.42824 0.43098 0.44326 0.44848 0.46015 0.47806 0.49058 0.49896 0.50188 0.50796 0.52039 0.52589 0.53504 0.55230 0.55796 0.56413 0.58017 0.58765 0.59283 0.60781 0.61605 0.62864 0.63609 0.64633 0.66169 0.66535 0.67257 0.68014 0.69083 0.69555 0.71127 0.72338 0.73124 0.74191 0.74394 0.75364 0.75945 0.76394 0.76899 0.77090 0.77735 0.78758 0.80333 0.81107 0.82191 0.82809 0.83458 0.84227 0.85188 0.85913 0.86259 0.87130 0.87987 0.88998 0.89844 0.90042 0.91010 0.91979 0.92088 0.92935 0.94476 0.94943 0.95978 0.96900 0.98712 0.98951 0.99476 1.00221 1.00811 1.02003 1.02798 1.04215 1.04584 1.05439 1.05670 1.06530 1.06836 1.07767 1.08544 1.10129 1.10846 1.11185 1.11560 1.12334 1.13995 1.14472 1.15373 1.17209 1.17839 1.18428 1.19458 1.20309 1.21863 1.23063 1.25262 1.26200 1.26862 1.27090 1.27450 1.30222 1.30258 1.32880 1.34122 1.35586 1.36617 1.37875 1.38617 1.38658 1.40033 1.42223 1.43100 1.43867 1.45006 1.45897 1.46994 1.48289 1.50324 1.51618 1.51717 1.53608 1.55154 1.57837 1.58347 1.59736 1.63690 1.64984 1.66286 1.68973 1.70166 1.73225 1.79026 1.82101 1.85267 1.88611 1.91478 1.95589 1.97615 2.01062 2.04958 2.05548 2.07561 2.09339 2.10360 2.15079 2.17977 2.55626 2.56180 2.57540 2.59006 2.59607 2.60216 2.62271 2.64097 2.65512 2.66347 2.68389 2.71766 2.72120 2.75349 2.81491 2.83136 2.85222 2.87838 2.89694 2.92895 2.96854 2.98706 3.00886 3.01424 3.03625 3.06035 3.06776 3.08431 3.09032 3.09894 3.12206 3.13464 3.14209 3.15480 3.15863 3.18571 3.20015 3.20538 3.21493 3.21663 3.23384 3.24336 3.25464 3.26557 3.27178 3.27688 3.28029 3.29705 3.29851 3.31286 3.31486 3.31779 3.33598 3.34522 3.35185 3.35430 3.37339 3.38094 3.39720 3.40277 3.40400 3.41785 3.45619 3.50899 3.56045 3.63258 3.66966 3.67611 3.69294 3.72505 3.72924 3.77245 3.77487 3.82914 3.85395 3.86696 3.86862 3.88030 3.88815 3.89007 3.91818 3.95368 3.97409 3.97591 3.99068 4.00129 4.00316 4.01377 4.02945 4.03881 4.05373 4.10563 4.13831 4.16627 4.17692 4.21473 4.23454 4.23828 4.26074 4.28154 4.28924 4.31111 4.35824 4.45357 4.48611 4.49277 4.49959 4.51008 4.52727 4.54060 4.61137 4.65229 4.65792 4.66749 4.68679 4.70108 4.71255 4.73703 4.73888 4.74490 4.78823 4.89941 4.93412 4.94796 4.95469 4.98161 4.98904 5.00397 5.02326 5.03101 5.03492 5.03723 5.05243 5.07580 5.08004 5.09507 5.10169 5.10864 5.11003 5.12120 5.12815 5.13179 5.13852 5.15559 5.16098 5.17698 5.18284 5.19687 5.20289 5.22299 5.23664 5.24701 5.24948 5.27740 5.29112 5.29431 5.30979 5.32139 5.32760 5.34074 5.34578 5.36610 5.38039 5.38716 5.39624 5.42128 5.43023 5.43417 5.44073 5.45954 5.46397 5.46481 5.46961 5.47797 5.48781 5.51482 5.52671 5.52708 5.54555 5.56264 5.59077 5.60934 5.63230 5.64254 5.64416 5.64636 5.67234 5.67803 5.71025 5.71785 5.74308 5.80874 6.55066 6.71019 6.76841 6.79039 6.82530 6.82901 6.83501 6.86434 6.87978 6.88926 6.89069 6.90294 6.90591 6.90831 6.92035 6.94676 6.96148 6.97879 7.00937 14.21209 14.22005 14.22455 14.22808 14.22959 14.23494 14.23785 14.24377 14.25055 14.25805 14.26380 14.26699 14.27278 14.28279 14.28552 14.29950 14.30159 14.31053 14.31398 14.33679 14.34037 14.34384 14.34812 14.35355 14.37205 14.39378 14.42355 14.53641 14.54129 14.54514 14.54936 14.55634 14.55929 14.56842 14.57054 14.67562 14.81909 14.87835 14.89285 14.91194 14.91945 14.93097 14.94761 14.96330 14.97063 49.84136 49.84684 49.86658 49.86873 49.88485 49.90545 49.91483 49.92576 49.96166 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 -0.503708 0.251391 0.252585 0.490618 0.282408 0.339261 -0.665915 0.441008 -0.689533 0.621200 0.238246 0.399521 -0.629028 0.363429 -0.611617 0.354374 -0.573446 0.246111 -0.788165 0.333721 0.535096 -0.613072 0.286193 0.348671 -0.712979 0.284326 0.454488 0.264818 1.00000 -1.1139 -0.7031 0.8567 1.5713 19.3898 -36.0849 -42.4770 8.9337 4.1378 1.2198 39.1138 -16.3609 -22.7530 8.9337 4.1378 1.2198 -239.3736 -2.9929 26.0094 9.2986 -18.7401 -38.7569 8.8756 3.1449 -12.7636 0.2955 -483.5261 -376.7974 -376.9981 339.0223 172.9930 44.6685 -10.4526 65.3422 -25.6593 -374.4267 -419.1868 -110.6937 114.1653 -49.8924 28.0689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF195 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.683679 RMSD=7.232e-09 Dipole=-0.5633355,-0.0131624,-0.2542936 Quadrupole=19.296449,-6.1871225,-13.1093265,-19.0861162,-6.0612323,1.4244748 PG=C01 [X(H19O9)] 0 -4.8443568193 2.759533514 0.8799142127 0 -5.6295643011 2.8444743626 0.328669241 0 -4.783204774 3.5715220675 1.394132358 0 1.4604818294 0.7295034787 1.124479857 0 2.4647819814 -3.2721697606 -0.0572321783 0 3.2454961627 -1.2418908604 -1.3901427945 0 -3.6521537885 0.3623511065 1.4852980965 0 -4.0776248143 1.2200761293 1.2799906515 0 0.6646011934 1.1820085513 0.7022101575 0 -0.2358289539 0.531444249 0.8590632405 0 -4.1299444144 -0.0225262311 2.2261104726 0 0.8384189187 1.2330389855 -0.2722286804 0 2.2654522331 -2.3356206574 -0.1672241689 0 1.3541322061 -2.2764357471 -0.523281352 0 2.6649282663 -0.2071464234 1.5671545746 0 2.6129791681 -1.0922962318 1.1572881644 0 3.3381252721 -0.502105294 -2.0166148002 0 4.2549934173 -0.2108356341 -1.9969757721 0 -1.1954126206 -0.3337227973 0.9786863116 0 -1.1771502769 -0.9419880895 0.2194567439 0 -2.1322270054 -0.0414491211 1.1711798804 0 -0.1911549822 -1.6052749679 -1.3107240301 0 -0.6278778821 -2.1486865987 -1.9768148687 0 0.1074953259 -0.7868194984 -1.7610358725 0 1.0526367775 0.7944364729 -1.9323962986 0 0.8852710076 1.4319189649 -2.6358303843 0 1.9750287653 0.4410574914 -2.0583150771 0 2.9860309424 -0.3041939172 2.4691800659