HideyoshiNakazone/DicePlayer
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DicePlayer/run.log.backup

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##########################################################################################
############# Welcome to DICEPLAYER version 1.0 #############
##########################################################################################
Your python version is 3.8.12 | packaged by conda-forge | (default, Oct 12 2021, 21:57:06)
[GCC 9.4.0]
Program started on Tuesday, 22 Feb 2022 at 02:04:46
Environment variables:
OMP_STACKSIZE = Not set
==========================================================================================
CONTROL variables being used in this run:
------------------------------------------------------------------------------------------
altsteps = 20000
freq = no
ghosts = no
initcyc = 1
lps = no
maxcyc = 3
maxstep = 0.3
nprocs = 4
opt = no
qmprog = g16
readhessian = no
switchcyc = 3
tol_factor = 1.2
vdwforces = no
------------------------------------------------------------------------------------------
DICE variables being used in this run:
------------------------------------------------------------------------------------------
combrule = *
dens = 0.75
infile = <_io.TextIOWrapper name='control.in' mode='r' encoding='UTF-8'>
isave = 1000
ljname = phb.ljc
ncores = 3
nmol = 1 50
nstep = 20000 20000
outfile = <_io.TextIOWrapper name='run.log' mode='w' encoding='UTF-8'>
outname = phb
press = 1.0
progname = dice
randominit = first
temp = 300.0
title = Diceplayer run
upbuf = 360
------------------------------------------------------------------------------------------
GAUSSIAN variables being used in this run:
------------------------------------------------------------------------------------------
chgmult = 0 1
keywords = freq=intmodes
level = MP2/aug-cc-pVDZ
pop = chelpg
qmprog = g16
==========================================================================================
Program dice found at /usr/local/bin/dice
Program g16 found at /usr/local/g16/g16
Program formchk found at /usr/local/g16/formchk
==========================================================================================
Potential parameters from file phb.ljc:
------------------------------------------------------------------------------------------
Combination rule: *
Types of molecules: 2
12 atoms in molecule type 1:
---------------------------------------------------------------------------------
Lbl AN X Y Z Charge Epsilon Sigma Mass
---------------------------------------------------------------------------------
1 6 0.00000 1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
1 6 1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
1 6 1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
1 6 0.00000 -1.40000 0.00000 0.000000 0.11000 3.7500 12.0110
1 6 -1.21244 -0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
1 6 -1.21244 0.70000 0.00000 0.000000 0.11000 3.7500 12.0110
2 1 0.00000 2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
2 1 2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
2 1 2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
2 1 0.00000 -2.48810 0.00000 0.000000 0.00000 0.0000 1.0079
2 1 -2.15467 -1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
2 1 -2.15467 1.24400 0.00000 0.000000 0.00000 0.0000 1.0079
16 atoms in molecule type 2:
---------------------------------------------------------------------------------
Lbl AN X Y Z Charge Epsilon Sigma Mass
---------------------------------------------------------------------------------
1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110
1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110
1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860
1 10 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 20.1800
2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079
2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079
3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990
3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079
4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110
4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079
4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079
4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079
==========================================================================================
Molecule type 1 - BENZENO:
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02
Major principal axis = ( 0.000000 , 1.000000 , 0.000000 )
Inter principal axis = ( 1.000000 , 0.000000 , 0.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 4.31 , 4.98 , 0.00 )
Total mass = 78.11 au
Total charge = 0.0000 e
Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
Moments of inertia = 8.934187E+01 8.934282E+01 1.786847E+02
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 4.98 , 4.31 , 0.00 )
Total mass = 78.11 au
Total charge = 0.0000 e
Dipole moment = ( 0.0000 , 0.0000 , 0.0000 ) Total = 0.0000 Debye
Molecule type 2 - PLACEHOLDER:
Center of mass = ( 1.3581 , -1.1728 , 0.0026 )
Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02
Major principal axis = ( 0.879376 , -0.476127 , -0.000001 )
Inter principal axis = ( 0.476127 , 0.879376 , 0.000001 )
Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 )
Characteristic lengths = ( 5.74 , 5.26 , 1.51 )
Total mass = 132.38 au
Total charge = -0.0000 e
Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye
Translating and rotating molecule to standard orientation... Done
New values:
Center of mass = ( 0.0000 , -0.0000 , 0.0000 )
Moments of inertia = 1.506334E+02 3.060213E+02 4.535775E+02
Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
Inter principal axis = ( 0.000000 , 1.000000 , 0.000000 )
Minor principal axis = ( 0.000000 , 0.000000 , 1.000000 )
Characteristic lengths = ( 5.63 , 4.95 , 1.51 )
Total mass = 132.38 au
Total charge = -0.0000 e
Dipole moment = ( 1.9725 , 1.2491 , -0.0000 ) Total = 2.3347 Debye
==========================================================================================
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