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>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.638268e-01 4.868251e+00 0.000000e+00 -2.983643e-01 2.576167e+00 0.000000e+00
Atom coordinates: 1 H 1.101524e-01 2.961876e+00 1.889726e-01 5.829015e-02 1.567357e+00 1.000000e-01
Atom coordinates: 2 H 1.101872e-01 5.821426e+00 1.650962e+00 5.830857e-02 3.080566e+00 8.736515e-01
Atom coordinates: 3 H 1.101872e-01 5.821426e+00 -1.650962e+00 5.830857e-02 3.080566e+00 -8.736515e-01
Atom coordinates: 4 H -2.585834e+00 4.868276e+00 0.000000e+00 -1.368364e+00 2.576181e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.638268e-01 4.868251e+00 1.187306e-02 -2.983643e-01 2.576167e+00 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.638268e-01 4.868251e+00 1.186984e-02 -2.983643e-01 2.576167e+00 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | -0.29836427 | 2.57616749 | 0.00000000 | h | 0.05829015 | 1.56735749 | 0.10000000 | h | 0.05830857 |
3.08056568 | 0.87365150 | h | 0.05830857 | 3.08056568 | -0.87365150 | h | -1.36836427 | 2.57618068 | 0.00000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 1.757835e-01 0.000000e+00
SCF iter 2 1.012048e-01 4.015232e-01
SCF iter 3 5.974196e-02 2.545605e-01
SCF iter 4 3.543926e-02 1.775381e-01
SCF iter 5 2.103250e-02 1.112677e-01
SCF iter 6 4.288960e-05 6.732340e-02 on
SCF iter 7 1.431164e-05 1.425698e-04 on
SCF iter 8 1.199975e-05 3.566057e-05 on
SCF iter 9 4.763715e-06 3.286192e-05 on
SCF iter 10 2.003047e-07 1.334286e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.108464e+00 -3.016308e+01
Energy of MO: 1 occ -5.120541e-01 -1.393381e+01
Energy of MO: 2 occ -5.040072e-01 -1.371484e+01
Energy of MO: 3 occ -4.950494e-01 -1.347109e+01
Energy of MO: 4 unocc 1.586576e-01 4.317328e+00
Energy of MO: 5 unocc 1.671379e-01 4.548090e+00
Energy of MO: 6 unocc 1.714483e-01 4.665382e+00
Energy of MO: 7 unocc 1.754100e-01 4.773188e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.632910e+00 -1.804921e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.590547e+00 2.065510e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02
Elapsed time(omp) for the SCF = 0.022613[s].
********** DONE: PM3-SCF **********
Summary for memory usage:
Max Heap: 0.085176[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.024945[s]. <<<<<
>>>>> See you. <<<<<
|
