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<p class="p1"><span class="s1"><span class="Apple-converted-space"><font face="arial, sans-serif">I'm running on a supercomputer in a research institute. I also added a line "LSD .TRUE." because it had an error of odd number of electrons. </font></span></span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"><font face="arial, sans-serif">The out put is this:</font></span></span></p><p class="p1"><br></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| CPU Multiplication driver <span class="Apple-converted-space"> </span>BLAS</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multrec recursion limit<span class="Apple-converted-space"> </span>512</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplication stack size <span class="Apple-converted-space"> </span>1000</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Maximum elements for images<span class="Apple-converted-space"> </span>UNLIMITED</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplicative factor virtual images <span class="Apple-converted-space"> </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use multiplication densification <span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplication size stacks <span class="Apple-converted-space"> </span>3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Number of 3D layers <span class="Apple-converted-space"> </span>SINGLE</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use MPI memory allocation<span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use RMA algorithm<span class="Apple-converted-space"> </span>F</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use Communication thread <span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Communication thread load <span class="Apple-converted-space"> </span>87</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**** **** ******<span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>PROGRAM STARTED AT <span class="Apple-converted-space"> </span>2019-07-17 09:18:47.903</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>***** ** ***<span class="Apple-converted-space"> </span>*** ** <span class="Apple-converted-space"> </span>PROGRAM STARTED ON<span class="Apple-converted-space"> </span>ln0006</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>**** <span class="Apple-converted-space"> </span>******<span class="Apple-converted-space"> </span>PROGRAM STARTED BY <span class="Apple-converted-space"> </span>pwu</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>***** **<span class="Apple-converted-space"> </span>** ** ** <span class="Apple-converted-space"> </span>PROGRAM PROCESS ID<span class="Apple-converted-space"> </span>3398</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**** **<span class="Apple-converted-space"> </span>*******<span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>PROGRAM STARTED IN /panfs/roc/groups/12/siepmann/pwu/tes</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>t-cp2k/BCR-10-4-NPT</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| version string:<span class="Apple-converted-space"> </span>CP2K version 7.0 (Development Version)</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| source code revision number:<span class="Apple-converted-space"> </span>git:a55c4e4</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| cp2kflags: fftw3 parallel mpi3 scalapack<span class="Apple-converted-space"> </span></span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| is freely available from<span class="Apple-converted-space"> </span>https://www.cp2k.org/</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled at<span class="Apple-converted-space"> </span>Fri Jul 12 17:38:01 CDT 2019</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled on<span class="Apple-converted-space"> </span>ln0004</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled for <span class="Apple-converted-space"> </span>Linux-x86-64-intel</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Data directory path <span class="Apple-converted-space"> </span>/panfs/roc/groups/12/siepmann/pwu/cp2k/data</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Input file name<span class="Apple-converted-space"> </span>md.inp</span></p>
<p class="p2"><span class="s1"> </span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Force Environment number<span class="Apple-converted-space"> </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Basis set file name<span class="Apple-converted-space"> </span>/home/siepmann/pwu/cp2k/data/BASIS_MOLOP</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Potential file name<span class="Apple-converted-space"> </span>/home/siepmann/pwu/cp2k/data/GTH_POTENTI</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| MM Potential file name <span class="Apple-converted-space"> </span>MM_POTENTIAL</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Coordinate file name<span class="Apple-converted-space"> </span>__STD_INPUT__</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Method name<span class="Apple-converted-space"> </span>CP2K</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Project name<span class="Apple-converted-space"> </span>MOF</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Preferred FFT library <span class="Apple-converted-space"> </span>FFTW3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Preferred diagonalization lib. <span class="Apple-converted-space"> </span>SL</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Run type <span class="Apple-converted-space"> </span>MD</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| All-to-all communication in single precision<span class="Apple-converted-space"> </span>F</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| FFTs using library dependent lengths<span class="Apple-converted-space"> </span>F</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Global print level<span class="Apple-converted-space"> </span>LOW</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| MPI I/O enabled <span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Total number of message passing processes <span class="Apple-converted-space"> </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Number of threads for this process<span class="Apple-converted-space"> </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| This output is from process <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| CPU model name<span class="Apple-converted-space"> </span>Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| system memory details [Kb]</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY|<span class="Apple-converted-space"> </span>rank 0 <span class="Apple-converted-space"> </span>min <span class="Apple-converted-space"> </span>max <span class="Apple-converted-space"> </span>average</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemTotal <span class="Apple-converted-space"> </span>65670968<span class="Apple-converted-space"> </span>65670968<span class="Apple-converted-space"> </span>65670968<span class="Apple-converted-space"> </span>65670968</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemFree <span class="Apple-converted-space"> </span>4173760 <span class="Apple-converted-space"> </span>4173760 <span class="Apple-converted-space"> </span>4173760 <span class="Apple-converted-space"> </span>4173760</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Buffers<span class="Apple-converted-space"> </span>4220<span class="Apple-converted-space"> </span>4220<span class="Apple-converted-space"> </span>4220<span class="Apple-converted-space"> </span>4220</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Cached <span class="Apple-converted-space"> </span>56787252<span class="Apple-converted-space"> </span>56787252<span class="Apple-converted-space"> </span>56787252<span class="Apple-converted-space"> </span>56787252</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Slab<span class="Apple-converted-space"> </span>1140136 <span class="Apple-converted-space"> </span>1140136 <span class="Apple-converted-space"> </span>1140136 <span class="Apple-converted-space"> </span>1140136</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| SReclaimable <span class="Apple-converted-space"> </span>893684<span class="Apple-converted-space"> </span>893684<span class="Apple-converted-space"> </span>893684<span class="Apple-converted-space"> </span>893684</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemLikelyFree<span class="Apple-converted-space"> </span>61858916<span class="Apple-converted-space"> </span>61858916<span class="Apple-converted-space"> </span>61858916<span class="Apple-converted-space"> </span>61858916</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"> </span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GENERATE|<span class="Apple-converted-space"> </span>Preliminary Number of Bonds generated: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>GENERATE|<span class="Apple-converted-space"> </span>Achieved consistency in connectivity generation.</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>##### <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>######<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>#####<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>#### <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>#####<span class="Apple-converted-space"> </span>#####<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## ## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## ##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>#### <span class="Apple-converted-space"> </span>###<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>###### <span class="Apple-converted-space"> </span>######<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>### <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>## ##<span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>####### <span class="Apple-converted-space"> </span>##### <span class="Apple-converted-space"> </span>## <span class="Apple-converted-space"> </span>#####<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>####<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##### <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>##<span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>... make the atoms dance <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>Copyright (C) by CP2K developers group (2000 - 2019) <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>** <span class="Apple-converted-space"> </span>**</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>TOTAL NUMBERS AND MAXIMUM NUMBERS</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Total number of<span class="Apple-converted-space"> </span>- Atomic kinds: <span class="Apple-converted-space"> </span>5</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Atoms:<span class="Apple-converted-space"> </span>686</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Shell sets: <span class="Apple-converted-space"> </span>686</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Shells:<span class="Apple-converted-space"> </span>3467</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Primitive Cartesian functions: <span class="Apple-converted-space"> </span>3276</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Cartesian basis functions: <span class="Apple-converted-space"> </span>9641</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Spherical basis functions: <span class="Apple-converted-space"> </span>8955</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Maximum angular momentum of- Orbital basis functions:<span class="Apple-converted-space"> </span>2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Local part of the GTH pseudopotential:<span class="Apple-converted-space"> </span>2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>- Non-local part of the GTH pseudopotential:<span class="Apple-converted-space"> </span>3</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SCF PARAMETERS <span class="Apple-converted-space"> </span>Density guess:<span class="Apple-converted-space"> </span>ATOMIC</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>--------------------------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>max_scf:<span class="Apple-converted-space"> </span>20</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>max_scf_history: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>max_diis:<span class="Apple-converted-space"> </span>4</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>--------------------------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_scf:<span class="Apple-converted-space"> </span>1.00E-06</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_scf_history:<span class="Apple-converted-space"> </span>0.00E+00</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_diis: <span class="Apple-converted-space"> </span>1.00E-01</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_eigval: <span class="Apple-converted-space"> </span>1.00E-05</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>--------------------------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>level_shift [a.u.]: <span class="Apple-converted-space"> </span>0.00</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>--------------------------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Outer loop SCF in use<span class="Apple-converted-space"> </span></span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>No variables optimised in outer loop</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_scf <span class="Apple-converted-space"> </span>1.00E-06</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>max_scf <span class="Apple-converted-space"> </span>10</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>No outer loop optimization</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>step_size <span class="Apple-converted-space"> </span>5.00E-01</span></p>
<p class="p2"><span class="s1"> </span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Molecular Dynamics Protocol<span class="Apple-converted-space"> </span></span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Ensemble Type <span class="Apple-converted-space"> </span>NVT</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Number of Time Steps<span class="Apple-converted-space"> </span>100</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Time Step [fs] <span class="Apple-converted-space"> </span>0.50</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Temperature [K] <span class="Apple-converted-space"> </span>77.00</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Temperature tolerance [K]<span class="Apple-converted-space"> </span>0.00</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Print MD information every<span class="Apple-converted-space"> </span>1 step(s)</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| File type <span class="Apple-converted-space"> </span>Print frequency[steps] <span class="Apple-converted-space"> </span>File names</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Coordinates<span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>MOF-pos-1.xyz</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Velocities <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>MOF-vel-1.xyz</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Energies <span class="Apple-converted-space"> </span>1 <span class="Apple-converted-space"> </span>MOF-1.ener</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>MD| Dump <span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>MOF-1.restart</span></p>
<p class="p2"><span class="s1"> </span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT| Rotational Analysis Info<span class="Apple-converted-space"> </span></span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT| Principal axes and moments of inertia in atomic units:</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT|<span class="Apple-converted-space"> </span>1 <span class="Apple-converted-space"> </span>2 <span class="Apple-converted-space"> </span>3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT| EIGENVALUES<span class="Apple-converted-space"> </span>0.865428622E+10 <span class="Apple-converted-space"> </span>0.875228727E+10 <span class="Apple-converted-space"> </span>0.934185610E+10</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT|<span class="Apple-converted-space"> </span>X <span class="Apple-converted-space"> </span>0.811895120 <span class="Apple-converted-space"> </span>0.355981637 <span class="Apple-converted-space"> </span>0.462713073</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT|<span class="Apple-converted-space"> </span>Y<span class="Apple-converted-space"> </span>-0.583698550 <span class="Apple-converted-space"> </span>0.479959905 <span class="Apple-converted-space"> </span>0.654930907</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT|<span class="Apple-converted-space"> </span>Z <span class="Apple-converted-space"> </span>0.011059654<span class="Apple-converted-space"> </span>-0.801820157 <span class="Apple-converted-space"> </span>0.597463070</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ROT| Number of Rotovibrational vectors: <span class="Apple-converted-space"> </span>6</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Calculation of degrees of freedom</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of atoms: <span class="Apple-converted-space"> </span>686</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of Intramolecular constraints: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of Intermolecular constraints: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Invariants(translation + rotations): <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Degrees of freedom:<span class="Apple-converted-space"> </span>2058</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Restraints Information</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of Intramolecular restraints: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of Intermolecular restraints: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Thermostat Info for PARTICLES</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Type of thermostat <span class="Apple-converted-space"> </span>Nose-Hoover-Chains</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Nose-Hoover-Chain length<span class="Apple-converted-space"> </span>3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Nose-Hoover-Chain time constant [<span class="Apple-converted-space"> </span>fs]<span class="Apple-converted-space"> </span>33.36</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Order of Yoshida integrator <span class="Apple-converted-space"> </span>3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Number of multiple time steps <span class="Apple-converted-space"> </span>2</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Initial Potential Energy <span class="Apple-converted-space"> </span>0.000000</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| Initial Kinetic Energy <span class="Apple-converted-space"> </span>0.250916</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>THERMOSTAT| End of Thermostat Info for PARTICLES</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>************************** Velocities initialization **************************</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Initial Temperature <span class="Apple-converted-space"> </span>77.00 K</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>COM velocity: <span class="Apple-converted-space"> </span>-0.000000000000 <span class="Apple-converted-space"> </span>-0.000000000000 <span class="Apple-converted-space"> </span>-0.000000000000</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*******************************************************************************</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Spin 1</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of electrons: <span class="Apple-converted-space"> </span>1868</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of occupied orbitals: <span class="Apple-converted-space"> </span>1868</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of molecular orbitals:<span class="Apple-converted-space"> </span>1868</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Spin 2</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of electrons: <span class="Apple-converted-space"> </span>1867</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of occupied orbitals: <span class="Apple-converted-space"> </span>1867</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of molecular orbitals:<span class="Apple-converted-space"> </span>1867</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of orbital functions: <span class="Apple-converted-space"> </span>8955</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Number of independent orbital functions: <span class="Apple-converted-space"> </span>8955</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Extrapolation method: initial_guess</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SCF WAVEFUNCTION OPTIMIZATION</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>----------------------------------- OT ---------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Minimizer<span class="Apple-converted-space"> </span>: DIIS<span class="Apple-converted-space"> </span>: direct inversion</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>in the iterative subspace</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>using <span class="Apple-converted-space"> </span>7 DIIS vectors</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>safer DIIS on</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Preconditioner : FULL_KINETIC<span class="Apple-converted-space"> </span>: inversion of T + eS</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Precond_solver : DEFAULT</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>stepsize <span class="Apple-converted-space"> </span>:<span class="Apple-converted-space"> </span>0.15000000<span class="Apple-converted-space"> </span>energy_gap <span class="Apple-converted-space"> </span>:<span class="Apple-converted-space"> </span>0.20000000</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>eps_taylor <span class="Apple-converted-space"> </span>: <span class="Apple-converted-space"> </span>0.10000E-15<span class="Apple-converted-space"> </span>max_taylor <span class="Apple-converted-space"> </span>: <span class="Apple-converted-space"> </span>4</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>----------------------------------- OT ---------------------------------------</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Step <span class="Apple-converted-space"> </span>Update method<span class="Apple-converted-space"> </span>Time<span class="Apple-converted-space"> </span>Convergence <span class="Apple-converted-space"> </span>Total energy<span class="Apple-converted-space"> </span>Change</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>------------------------------------------------------------------------------</span></p>
<p class="p1"><span class="s1">Killed</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><br></span></p></div>