Vitor Hideyoshi Nakazone Batista
316acf4761
Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till printing of initial geometry for cyc==1 Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
181 lines
8.7 KiB
Plaintext
181 lines
8.7 KiB
Plaintext
##########################################################################################
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############# Welcome to DICEPLAYER version 1.0 #############
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##########################################################################################
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Your python version is 3.8.8 (default, Apr 13 2021, 19:58:26)
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[GCC 7.3.0]
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Program started on Saturday, 25 Sep 2021 at 15:23:44
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Environment variables:
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OMP_STACKSIZE = Not set
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==========================================================================================
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CONTROL variables being used in this run:
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------------------------------------------------------------------------------------------
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altsteps = 20000
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cyc = 1
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freq = no
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ghosts = no
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lps = no
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maxcyc = 3
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maxstep = 0.3
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nprocs = 2
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opt = no
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qmprog = g09
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readhessian = no
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switchcyc = 3
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tol_factor = 1.2
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vdwforces = no
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------------------------------------------------------------------------------------------
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DICE variables being used in this run:
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------------------------------------------------------------------------------------------
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combrule = *
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dens = 0.75
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isave = 1000
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ljname = phb.pot
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ncores = 1
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nmol = 1 100
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nstep = 40000 60000 50000
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outname = phb
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press = 1.0
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progname = dice
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temp = 300.0
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title = Diceplayer run
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------------------------------------------------------------------------------------------
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GAUSSIAN variables being used in this run:
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------------------------------------------------------------------------------------------
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chglevel = MP2/aug-cc-pVTZ
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chgmult = 0 1
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level = MP2/aug-cc-pVTZ
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pop = chelpg
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qmprog = g09
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==========================================================================================
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Potential parameters from file phb.pot:
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------------------------------------------------------------------------------------------
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Combination rule: *
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Types of molecules: 2
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31 atoms in molecule type 1:
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---------------------------------------------------------------------------------
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Lbl AN X Y Z Charge Epsilon Sigma Mass
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---------------------------------------------------------------------------------
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1 6 -4.40034 0.66551 0.41431 -0.387593 0.07000 3.5500 12.0110
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1 6 -4.49957 -0.67279 -0.15327 0.804001 0.07000 3.5500 12.0110
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1 6 -3.25630 -1.28922 -0.61351 -0.338491 0.07000 3.5500 12.0110
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1 6 -2.05849 -0.66807 -0.48674 -0.220783 0.07000 3.5500 12.0110
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1 6 -1.97114 0.65148 0.10511 0.563527 0.07000 3.5500 12.0110
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1 6 -3.20601 1.29684 0.49712 -0.145372 0.07000 3.5500 12.0110
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2 8 -5.59453 -1.25309 -0.28765 -0.714461 0.21000 2.9600 15.9990
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3 7 -0.87404 1.35870 0.27636 -0.721792 0.17000 3.2500 14.0070
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4 6 0.38785 0.81512 0.14410 0.607123 0.07000 3.5500 12.0110
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4 6 1.40776 1.65800 -0.33261 -0.295476 0.07000 3.5500 12.0110
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4 6 0.75950 -0.46815 0.58791 -0.346661 0.07000 3.5500 12.0110
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4 6 2.71021 1.21519 -0.46119 -0.298546 0.07000 3.5500 12.0110
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4 6 2.07354 -0.89884 0.50831 -0.234284 0.07000 3.5500 12.0110
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4 6 3.08076 -0.08936 -0.06112 0.294651 0.07000 3.5500 12.0110
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5 7 4.37238 -0.53979 -0.20183 -0.190497 0.17000 3.2500 14.0070
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6 6 5.41980 0.43824 -0.43836 -0.213183 0.06600 3.5000 12.0110
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6 6 4.76361 -1.73522 0.52225 -0.225420 0.06600 3.5000 12.0110
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7 1 6.36700 -0.08536 -0.51962 0.109840 0.03000 2.5000 1.0079
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7 1 5.25196 0.96612 -1.37421 0.077140 0.03000 2.5000 1.0079
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7 1 5.49517 1.17412 0.36749 0.125758 0.03000 2.5000 1.0079
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7 1 4.15838 -2.58442 0.21446 0.083229 0.03000 2.5000 1.0079
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7 1 5.79695 -1.96254 0.28041 0.115361 0.03000 2.5000 1.0079
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7 1 4.67416 -1.61707 1.60661 0.121440 0.03000 2.5000 1.0079
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7 1 0.02813 -1.09554 1.08007 0.179434 0.03000 2.4200 1.0079
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7 1 2.31876 -1.86576 0.91913 0.177250 0.03000 2.4200 1.0079
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7 1 3.45102 1.89880 -0.84669 0.198844 0.03000 2.4200 1.0079
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7 1 1.14759 2.66909 -0.61498 0.173388 0.03000 2.4200 1.0079
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7 1 -3.11930 2.29679 0.90060 0.151534 0.03000 2.4200 1.0079
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7 1 -5.31582 1.13611 0.74479 0.205289 0.03000 2.4200 1.0079
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7 1 -3.33813 -2.25037 -1.10231 0.184367 0.03000 2.4200 1.0079
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7 1 -1.16374 -1.11791 -0.89380 0.160382 0.03000 2.4200 1.0079
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16 atoms in molecule type 2:
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---------------------------------------------------------------------------------
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Lbl AN X Y Z Charge Epsilon Sigma Mass
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---------------------------------------------------------------------------------
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1 6 0.67203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
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1 6 2.07203 -2.82345 0.00263 -0.115000 0.07000 3.5500 12.0110
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1 6 2.76823 -1.61764 0.00263 -0.115000 0.07000 3.5500 12.0110
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1 6 2.06824 -0.40521 0.00264 -0.115000 0.07000 3.5500 12.0110
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1 14 0.67589 -0.40522 0.00264 0.150000 0.07000 3.5500 28.0860
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1 104 -0.02420 -1.61760 0.00263 -0.115000 0.07000 3.5500 0.0000
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2 1 0.13203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
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2 1 2.61203 -3.75875 0.00263 0.115000 0.03000 2.4200 1.0079
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2 1 2.60824 0.53010 0.00264 0.115000 0.03000 2.4200 1.0079
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2 1 -1.10420 -1.61760 0.00263 0.115000 0.03000 2.4200 1.0079
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3 8 -0.00411 0.77257 0.00264 -0.585000 0.17000 3.0700 15.9990
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3 1 0.61978 1.50220 0.00264 0.435000 0.00000 0.0000 1.0079
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4 6 4.27823 -1.61764 0.00263 0.115000 0.17000 3.8000 12.0110
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4 1 4.63490 -0.74399 0.50704 0.000000 0.00000 0.0000 1.0079
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4 1 4.63490 -2.49130 0.50704 0.000000 0.00000 0.0000 1.0079
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4 1 4.63490 -1.61764 -1.00617 0.000000 0.00000 0.0000 1.0079
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==========================================================================================
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Molecule type 1:
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Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
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Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
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Major principal axis = ( 0.999972 , 0.007210 , 0.002184 )
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Inter principal axis = ( -0.007218 , 0.999967 , 0.003660 )
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Minor principal axis = ( -0.002157 , -0.003676 , 0.999991 )
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Characteristic lengths = ( 11.96 , 5.25 , 2.98 )
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Total mass = 226.28 au
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Total charge = -0.0000 e
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Dipole moment = ( 9.8367 , 0.6848 , 0.8358 ) Total = 9.8959 Debye
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Translating and rotating molecule to standard orientation... Done
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New values:
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Center of mass = ( -0.0000 , 0.0000 , 0.0000 )
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Moments of inertia = 3.144054E+02 2.801666E+03 3.027366E+03
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Major principal axis = ( 1.000000 , 0.000000 , 0.000000 )
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Inter principal axis = ( -0.000000 , 1.000000 , -0.000000 )
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Minor principal axis = ( -0.000000 , 0.000000 , 1.000000 )
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Characteristic lengths = ( 11.97 , 5.27 , 2.99 )
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Total mass = 226.28 au
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Total charge = -0.0000 e
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Dipole moment = ( 9.8432 , 0.6168 , 0.8120 ) Total = 9.8959 Debye
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Molecule type 2:
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Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
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Moments of inertia = 1.205279E+02 2.859254E+02 4.033761E+02
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Major principal axis = ( 0.795913 , -0.605411 , -0.000001 )
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Inter principal axis = ( 0.605411 , 0.795913 , 0.000001 )
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Minor principal axis = ( 0.000000 , -0.000002 , 1.000000 )
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Characteristic lengths = ( 5.74 , 5.26 , 1.51 )
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Total mass = 112.20 au
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Total charge = -0.0000 e
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Dipole moment = ( 2.3293 , 0.1593 , -0.0000 ) Total = 2.3347 Debye
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Translating and rotating molecule to standard orientation... Done
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New values:
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Center of mass = ( 1.6067 , -1.0929 , 0.0026 )
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Moments of inertia = 1.561638E+02 6.739391E+02 8.270247E+02
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Major principal axis = ( 0.899747 , -0.436411 , 0.000541 )
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Inter principal axis = ( 0.436411 , 0.899747 , -0.001219 )
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Minor principal axis = ( 0.000045 , 0.001333 , 0.999999 )
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Characteristic lengths = ( 5.67 , 5.05 , 1.51 )
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Total mass = 112.20 au
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Total charge = -0.0000 e
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Dipole moment = ( 1.8148 , 1.4689 , -0.0016 ) Total = 2.3347 Debye
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==========================================================================================
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Starting the iterative process.
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