Initial Work on Reading Crystal and Creation Gaussian Input
This commit is contained in:
3
.gitignore
vendored
Normal file
3
.gitignore
vendored
Normal file
@@ -0,0 +1,3 @@
|
||||
*.pyc
|
||||
|
||||
.idea/
|
||||
@@ -1,848 +0,0 @@
|
||||
Entering Gaussian System, Link 0=g16
|
||||
Input=1-DC-MBI-UNIT-ASS.gjf
|
||||
Output=1-DC-MBI-UNIT-ASS.log
|
||||
Initial command:
|
||||
/opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe "/scratch/local/Gau-17233.inp" -scrdir="/scratch/local/"
|
||||
Entering Link 1 = /opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe PID= 17234.
|
||||
|
||||
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 16 program. It is based on
|
||||
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 16, Revision B.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
|
||||
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
|
||||
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
|
||||
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
|
||||
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
|
||||
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
|
||||
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
|
||||
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
|
||||
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
|
||||
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
|
||||
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
|
||||
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
|
||||
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
|
||||
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
|
||||
|
||||
******************************************
|
||||
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
|
||||
16-Nov-2022
|
||||
******************************************
|
||||
%mem=42GB
|
||||
%Nprocs=20
|
||||
Will use up to 20 processors via shared memory.
|
||||
----------------------------------------------------------
|
||||
#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm
|
||||
----------------------------------------------------------
|
||||
1/30=1,38=1,172=1/1;
|
||||
2/12=2,15=1,17=6,18=5,40=1/2;
|
||||
3/5=16,7=10,11=2,25=1,30=1,74=-40/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
6/7=2,8=2,9=2,10=2,15=8,20=3,22=-1,28=1/1,2;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Wed Nov 16 10:43:17 2022, MaxMem= 5637144576 cpu: 1.9 elap: 0.2
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l101.exe)
|
||||
-------------------------
|
||||
DAST UAEnvolvida passo 15
|
||||
-------------------------
|
||||
Symbolic Z-matrix:
|
||||
Charge = 0 Multiplicity = 1
|
||||
Cl 0.52951 -1.62665 1.24734
|
||||
Cl 0.36293 -1.51156 4.37537
|
||||
N 3.70316 2.47026 1.67928
|
||||
N 3.58214 2.53111 3.90653
|
||||
C 4.1125 3.08953 2.78251
|
||||
C 5.073 4.21889 2.80434
|
||||
C 2.86041 1.45634 2.12431
|
||||
C 2.79065 1.4916 3.51764
|
||||
C 2.01966 0.58686 4.23407
|
||||
C 1.33268 -0.36792 3.53324
|
||||
C 1.40387 -0.4174 2.12743
|
||||
C 2.1713 0.49075 1.40373
|
||||
H 2.22113 0.45152 0.47623
|
||||
H 1.97054 0.6278 5.16261
|
||||
H 3.80155 2.76937 4.72069
|
||||
H 5.68239 4.10686 3.53844
|
||||
H 4.5946 5.04458 2.90832
|
||||
H 5.56563 4.23595 1.98082
|
||||
|
||||
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
|
||||
NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||
NMic= 0 NMicF= 0.
|
||||
Isotopes and Nuclear Properties:
|
||||
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||
in nuclear magnetons)
|
||||
|
||||
Atom 1 2 3 4 5 6 7 8 9 10
|
||||
IAtWgt= 35 35 14 14 12 12 12 12 12 12
|
||||
AtmWgt= 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
|
||||
NucSpn= 3 3 2 2 0 0 0 0 0 0
|
||||
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
NQMom= -8.1650000 -8.1650000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NMagM= 0.8218740 0.8218740 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
AtZNuc= 17.0000000 17.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
|
||||
|
||||
Atom 11 12 13 14 15 16 17 18
|
||||
IAtWgt= 12 12 1 1 1 1 1 1
|
||||
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
|
||||
NucSpn= 0 0 1 1 1 1 1 1
|
||||
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
|
||||
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
Leave Link 101 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.8 elap: 0.2
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
Center Atomic Atomic Coordinates (Angstroms)
|
||||
Number Number Type X Y Z
|
||||
---------------------------------------------------------------------
|
||||
1 17 0 0.529511 -1.626652 1.247344
|
||||
2 17 0 0.362927 -1.511555 4.375374
|
||||
3 7 0 3.703161 2.470259 1.679277
|
||||
4 7 0 3.582138 2.531106 3.906529
|
||||
5 6 0 4.112504 3.089530 2.782505
|
||||
6 6 0 5.072999 4.218889 2.804341
|
||||
7 6 0 2.860414 1.456338 2.124311
|
||||
8 6 0 2.790648 1.491595 3.517643
|
||||
9 6 0 2.019660 0.586857 4.234066
|
||||
10 6 0 1.332677 -0.367923 3.533240
|
||||
11 6 0 1.403867 -0.417396 2.127431
|
||||
12 6 0 2.171295 0.490754 1.403730
|
||||
13 1 0 2.221128 0.451516 0.476228
|
||||
14 1 0 1.970539 0.627801 5.162607
|
||||
15 1 0 3.801546 2.769374 4.720692
|
||||
16 1 0 5.682386 4.106863 3.538439
|
||||
17 1 0 4.594603 5.044583 2.908321
|
||||
18 1 0 5.565634 4.235948 1.980819
|
||||
---------------------------------------------------------------------
|
||||
Distance matrix (angstroms):
|
||||
1 2 3 4 5
|
||||
1 Cl 0.000000
|
||||
2 Cl 3.134576 0.000000
|
||||
3 N 5.200317 5.854993 0.000000
|
||||
4 N 5.803167 5.189050 2.231367 0.000000
|
||||
5 C 6.118573 6.145449 1.329726 1.362555 0.000000
|
||||
6 C 7.565572 7.582276 2.489966 2.507209 1.482727
|
||||
7 C 3.963207 4.484765 1.391515 2.202797 2.160617
|
||||
8 C 4.471069 3.955811 2.273775 1.363184 2.200256
|
||||
9 C 4.005081 2.677324 3.592816 2.515695 3.570770
|
||||
10 C 2.730347 1.719738 4.136623 3.688331 4.499447
|
||||
11 C 1.732441 2.708134 3.718353 4.074766 4.479327
|
||||
12 C 2.683900 4.013739 2.518130 3.523850 3.524620
|
||||
13 H 2.788363 4.744460 2.778322 4.236037 3.981876
|
||||
14 H 4.742194 2.789444 4.304674 2.792410 4.038937
|
||||
15 H 6.488097 5.501790 3.057671 0.876227 1.988910
|
||||
16 H 8.042041 7.782270 3.170534 2.651328 2.017655
|
||||
17 H 7.986814 7.939916 2.988706 2.887745 2.017543
|
||||
18 H 7.763414 8.113929 2.584065 3.247938 2.017068
|
||||
6 7 8 9 10
|
||||
6 C 0.000000
|
||||
7 C 3.604117 0.000000
|
||||
8 C 3.627128 1.395523 0.000000
|
||||
9 C 4.955668 2.431857 1.387889 0.000000
|
||||
10 C 5.963233 2.765319 2.362992 1.369200 0.000000
|
||||
11 C 5.951124 2.373272 2.738631 2.413635 1.408480
|
||||
12 C 4.927534 1.387975 2.419485 2.836024 2.444467
|
||||
13 H 5.267483 2.033355 3.264402 3.765668 3.287271
|
||||
14 H 5.299301 3.272552 2.030917 0.930740 2.013249
|
||||
15 H 2.718472 3.057938 2.025330 2.859249 4.165092
|
||||
16 H 0.960626 4.121719 3.899001 5.127368 6.240489
|
||||
17 H 0.959919 4.061722 4.031036 5.315943 6.350268
|
||||
18 H 0.959775 3.881370 4.194502 5.564793 6.443878
|
||||
11 12 13 14 15
|
||||
11 C 0.000000
|
||||
12 C 1.391914 0.000000
|
||||
13 H 2.037006 0.929668 0.000000
|
||||
14 H 3.259731 3.766728 4.696384 0.000000
|
||||
15 H 4.757034 4.341896 5.087795 2.852054 0.000000
|
||||
16 H 6.384793 5.473663 5.892283 5.340375 2.593098
|
||||
17 H 6.373680 5.373414 5.713556 5.610301 3.014997
|
||||
18 H 6.244630 5.087342 5.269861 6.005598 3.573479
|
||||
16 17 18
|
||||
16 H 0.000000
|
||||
17 H 1.568324 0.000000
|
||||
18 H 1.567314 1.567499 0.000000
|
||||
Symmetry turned off by external request.
|
||||
Stoichiometry C8H6Cl2N2
|
||||
Framework group C1[X(C8H6Cl2N2)]
|
||||
Deg. of freedom 48
|
||||
Full point group C1 NOp 1
|
||||
Rotational constants (GHZ): 1.7084129 0.4124602 0.3328113
|
||||
Leave Link 202 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.1
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l301.exe)
|
||||
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
Ernie: 40 primitive shells out of 398 were deleted.
|
||||
338 basis functions, 658 primitive gaussians, 362 cartesian basis functions
|
||||
51 alpha electrons 51 beta electrons
|
||||
nuclear repulsion energy 835.4499809625 Hartrees.
|
||||
IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000
|
||||
ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000
|
||||
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||
HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
|
||||
DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000
|
||||
NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned off.
|
||||
Leave Link 301 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.2
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l302.exe)
|
||||
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.
|
||||
NBasis= 338 RedAO= T EigKep= 1.82D-06 NBF= 338
|
||||
NBsUse= 337 1.00D-06 EigRej= 8.38D-07 NBFU= 337
|
||||
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= 361 361 361 361 361 MxSgAt= 18 MxSgA2= 18.
|
||||
Leave Link 302 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 24.4 elap: 2.3
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 2.6 elap: 0.2
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l401.exe)
|
||||
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||
Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess.
|
||||
HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Symmetry not used in FoFCou.
|
||||
Harris En= -1308.35056237338
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Leave Link 401 at Wed Nov 16 10:43:23 2022, MaxMem= 5637144576 cpu: 40.1 elap: 2.3
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l502.exe)
|
||||
Two-electron integral symmetry not used.
|
||||
Closed shell SCF:
|
||||
Using DIIS extrapolation, IDIIS= 1040.
|
||||
NGot= 5637144576 LenX= 5636872714 LenY= 5636741229
|
||||
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.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Symmetry not used in FoFCou.
|
||||
E= -1337.73360526009
|
||||
DIIS: error= 2.76D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -1337.73360526009 IErMin= 1 ErrMin= 2.76D-02
|
||||
ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-01 BMatP= 5.55D-01
|
||||
IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.388 Goal= None Shift= 0.000
|
||||
GapD= 0.388 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=8.43D-02 MaxDP=6.78D+00 OVMax= 2.28D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
RMSU= 1.51D-02 CP: 8.60D-01
|
||||
E= -1337.93790506986 Delta-E= -0.204299809770 Rises=F Damp=T
|
||||
DIIS: error= 7.69D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -1337.93790506986 IErMin= 2 ErrMin= 7.69D-03
|
||||
ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-02 BMatP= 5.55D-01
|
||||
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02
|
||||
Coeff-Com: -0.162D+00 0.116D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.150D+00 0.115D+01
|
||||
Gap= 0.388 Goal= None Shift= 0.000
|
||||
RMSDP=3.72D-02 MaxDP=2.98D+00 DE=-2.04D-01 OVMax= 1.48D-01
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
RMSU= 1.13D-02 CP: 7.35D-01 9.54D-01
|
||||
E= -1338.12177874285 Delta-E= -0.183873672995 Rises=F Damp=F
|
||||
DIIS: error= 4.05D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -1338.12177874285 IErMin= 3 ErrMin= 4.05D-03
|
||||
ErrMax= 4.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 5.37D-02
|
||||
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02
|
||||
Coeff-Com: -0.128D+00 0.435D+00 0.694D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.123D+00 0.417D+00 0.706D+00
|
||||
Gap= 0.288 Goal= None Shift= 0.000
|
||||
RMSDP=5.34D-03 MaxDP=2.22D-01 DE=-1.84D-01 OVMax= 4.17D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
RMSU= 2.25D-03 CP: 7.24D-01 1.13D+00 7.49D-01
|
||||
E= -1338.13580118171 Delta-E= -0.014022438855 Rises=F Damp=F
|
||||
DIIS: error= 1.68D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -1338.13580118171 IErMin= 4 ErrMin= 1.68D-03
|
||||
ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 1.66D-02
|
||||
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02
|
||||
Coeff-Com: -0.416D-01 0.886D-01 0.342D+00 0.611D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.746D-01 0.925D+00
|
||||
Coeff: -0.409D-01 0.871D-01 0.337D+00 0.616D+00
|
||||
Gap= 0.282 Goal= None Shift= 0.000
|
||||
RMSDP=1.11D-03 MaxDP=7.58D-02 DE=-1.40D-02 OVMax= 1.60D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
RMSU= 6.66D-04 CP: 7.23D-01 1.11D+00 7.97D-01 7.61D-01
|
||||
E= -1338.13846012744 Delta-E= -0.002658945732 Rises=F Damp=F
|
||||
DIIS: error= 5.08D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin= -1338.13846012744 IErMin= 5 ErrMin= 5.08D-04
|
||||
ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.91D-03
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03
|
||||
Coeff-Com: -0.115D-01 0.156D-01 0.128D+00 0.314D+00 0.554D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.114D-01 0.156D-01 0.128D+00 0.312D+00 0.556D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=3.66D-04 MaxDP=1.78D-02 DE=-2.66D-03 OVMax= 4.84D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
RMSU= 2.32D-04 CP: 7.23D-01 1.10D+00 8.08D-01 7.88D-01 7.15D-01
|
||||
E= -1338.13867206928 Delta-E= -0.000211941844 Rises=F Damp=F
|
||||
DIIS: error= 1.59D-04 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -1338.13867206928 IErMin= 6 ErrMin= 1.59D-04
|
||||
ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.21D-04
|
||||
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
|
||||
Coeff-Com: 0.165D-02-0.712D-02 0.791D-02 0.495D-01 0.222D+00 0.727D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.164D-02-0.711D-02 0.790D-02 0.494D-01 0.221D+00 0.727D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=7.38D-05 MaxDP=3.71D-03 DE=-2.12D-04 OVMax= 1.65D-03
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
RMSU= 5.89D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.92D-01 7.58D-01
|
||||
CP: 1.09D+00
|
||||
E= -1338.13869139904 Delta-E= -0.000019329762 Rises=F Damp=F
|
||||
DIIS: error= 6.34D-05 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -1338.13869139904 IErMin= 7 ErrMin= 6.34D-05
|
||||
ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.54D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00
|
||||
Coeff-Com: 0.783D+00
|
||||
Coeff: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00
|
||||
Coeff: 0.783D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=6.26D-05 MaxDP=3.76D-03 DE=-1.93D-05 OVMax= 9.18D-04
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
RMSU= 3.38D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.94D-01 7.90D-01
|
||||
CP: 1.13D+00 1.01D+00
|
||||
E= -1338.13869497382 Delta-E= -0.000003574779 Rises=F Damp=F
|
||||
DIIS: error= 1.71D-05 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -1338.13869497382 IErMin= 8 ErrMin= 1.71D-05
|
||||
ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.10D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01
|
||||
Coeff-Com: 0.268D+00 0.744D+00
|
||||
Coeff: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01
|
||||
Coeff: 0.268D+00 0.744D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=2.12D-05 MaxDP=1.82D-03 DE=-3.57D-06 OVMax= 4.44D-04
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
RMSU= 9.20D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.96D-01 7.90D-01
|
||||
CP: 1.14D+00 1.02D+00 8.64D-01
|
||||
E= -1338.13869539092 Delta-E= -0.000000417093 Rises=F Damp=F
|
||||
DIIS: error= 1.02D-05 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -1338.13869539092 IErMin= 9 ErrMin= 1.02D-05
|
||||
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.98D-07
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01
|
||||
Coeff-Com: -0.515D-01 0.226D+00 0.867D+00
|
||||
Coeff: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01
|
||||
Coeff: -0.515D-01 0.226D+00 0.867D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=7.35D-06 MaxDP=2.91D-04 DE=-4.17D-07 OVMax= 2.47D-04
|
||||
|
||||
Cycle 10 Pass 1 IDiag 1:
|
||||
RMSU= 4.30D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.02D+00 9.57D-01 1.17D+00
|
||||
E= -1338.13869549752 Delta-E= -0.000000106602 Rises=F Damp=F
|
||||
DIIS: error= 4.99D-06 at cycle 10 NSaved= 10.
|
||||
NSaved=10 IEnMin=10 EnMin= -1338.13869549752 IErMin=10 ErrMin= 4.99D-06
|
||||
ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 3.44D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01
|
||||
Coeff-Com: -0.742D-01-0.475D-01 0.360D+00 0.777D+00
|
||||
Coeff: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01
|
||||
Coeff: -0.742D-01-0.475D-01 0.360D+00 0.777D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=2.43D-06 MaxDP=1.46D-04 DE=-1.07D-07 OVMax= 1.42D-04
|
||||
|
||||
Cycle 11 Pass 1 IDiag 1:
|
||||
RMSU= 1.66D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.01D+00 9.63D-01 1.26D+00 1.03D+00
|
||||
E= -1338.13869551830 Delta-E= -0.000000020782 Rises=F Damp=F
|
||||
DIIS: error= 1.82D-06 at cycle 11 NSaved= 11.
|
||||
NSaved=11 IEnMin=11 EnMin= -1338.13869551830 IErMin=11 ErrMin= 1.82D-06
|
||||
ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 7.85D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02
|
||||
Coeff-Com: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00
|
||||
Coeff: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02
|
||||
Coeff: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=1.47D-06 MaxDP=5.90D-05 DE=-2.08D-08 OVMax= 4.30D-05
|
||||
|
||||
Cycle 12 Pass 1 IDiag 1:
|
||||
RMSU= 6.53D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.95D-01
|
||||
CP: 1.14D+00 1.01D+00 9.79D-01 1.29D+00 1.13D+00
|
||||
CP: 8.56D-01
|
||||
E= -1338.13869552122 Delta-E= -0.000000002922 Rises=F Damp=F
|
||||
DIIS: error= 5.84D-07 at cycle 12 NSaved= 12.
|
||||
NSaved=12 IEnMin=12 EnMin= -1338.13869552122 IErMin=12 ErrMin= 5.84D-07
|
||||
ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.56D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02
|
||||
Coeff-Com: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00
|
||||
Coeff: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02
|
||||
Coeff: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=4.62D-07 MaxDP=2.96D-05 DE=-2.92D-09 OVMax= 1.32D-05
|
||||
|
||||
Cycle 13 Pass 1 IDiag 1:
|
||||
RMSU= 2.17D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.01D+00 9.76D-01 1.28D+00 1.13D+00
|
||||
CP: 9.73D-01 9.30D-01
|
||||
E= -1338.13869552153 Delta-E= -0.000000000303 Rises=F Damp=F
|
||||
DIIS: error= 1.76D-07 at cycle 13 NSaved= 13.
|
||||
NSaved=13 IEnMin=13 EnMin= -1338.13869552153 IErMin=13 ErrMin= 1.76D-07
|
||||
ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.04D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02
|
||||
Coeff-Com: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00
|
||||
Coeff-Com: 0.736D+00
|
||||
Coeff: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02
|
||||
Coeff: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00
|
||||
Coeff: 0.736D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=1.48D-07 MaxDP=1.11D-05 DE=-3.03D-10 OVMax= 3.35D-06
|
||||
|
||||
Cycle 14 Pass 1 IDiag 1:
|
||||
RMSU= 8.56D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00
|
||||
CP: 9.72D-01 9.61D-01 1.19D+00
|
||||
E= -1338.13869552160 Delta-E= -0.000000000073 Rises=F Damp=F
|
||||
DIIS: error= 4.26D-08 at cycle 14 NSaved= 14.
|
||||
NSaved=14 IEnMin=14 EnMin= -1338.13869552160 IErMin=14 ErrMin= 4.26D-08
|
||||
ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.30D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04
|
||||
Coeff-Com: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01
|
||||
Coeff-Com: 0.136D+00 0.907D+00
|
||||
Coeff: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04
|
||||
Coeff: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01
|
||||
Coeff: 0.136D+00 0.907D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=5.74D-08 MaxDP=2.28D-06 DE=-7.32D-11 OVMax= 7.11D-07
|
||||
|
||||
Cycle 15 Pass 1 IDiag 1:
|
||||
RMSU= 1.94D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00
|
||||
CP: 9.72D-01 9.64D-01 1.31D+00 1.16D+00
|
||||
E= -1338.13869552161 Delta-E= -0.000000000007 Rises=F Damp=F
|
||||
DIIS: error= 1.38D-08 at cycle 15 NSaved= 15.
|
||||
NSaved=15 IEnMin=15 EnMin= -1338.13869552161 IErMin=15 ErrMin= 1.38D-08
|
||||
ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.06D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04
|
||||
Coeff-Com: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01
|
||||
Coeff-Com: 0.158D-01 0.368D+00 0.651D+00
|
||||
Coeff: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04
|
||||
Coeff: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01
|
||||
Coeff: 0.158D-01 0.368D+00 0.651D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=1.29D-08 MaxDP=7.38D-07 DE=-7.28D-12 OVMax= 1.98D-07
|
||||
|
||||
Cycle 16 Pass 1 IDiag 1:
|
||||
RMSU= 6.75D-09 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01
|
||||
CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00
|
||||
CP: 9.73D-01 9.62D-01 1.33D+00 1.16D+00 9.53D-01
|
||||
E= -1338.13869552164 Delta-E= -0.000000000034 Rises=F Damp=F
|
||||
DIIS: error= 3.96D-09 at cycle 16 NSaved= 16.
|
||||
NSaved=16 IEnMin=16 EnMin= -1338.13869552164 IErMin=16 ErrMin= 3.96D-09
|
||||
ErrMax= 3.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 1.67D-13
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04
|
||||
Coeff-Com: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02
|
||||
Coeff-Com: -0.110D-01-0.278D-02 0.198D+00 0.821D+00
|
||||
Coeff: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04
|
||||
Coeff: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02
|
||||
Coeff: -0.110D-01-0.278D-02 0.198D+00 0.821D+00
|
||||
Gap= 0.283 Goal= None Shift= 0.000
|
||||
RMSDP=3.95D-09 MaxDP=2.32D-07 DE=-3.37D-11 OVMax= 7.13D-08
|
||||
|
||||
SCF Done: E(RCAM-B3LYP) = -1338.13869552 A.U. after 16 cycles
|
||||
NFock= 16 Conv=0.40D-08 -V/T= 2.0019
|
||||
KE= 1.335552096557D+03 PE=-4.830202254705D+03 EE= 1.321061481664D+03
|
||||
Leave Link 502 at Wed Nov 16 10:45:01 2022, MaxMem= 5637144576 cpu: 1812.2 elap: 98.3
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l601.exe)
|
||||
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Population analysis using the SCF Density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Alpha occ. eigenvalues -- -101.62776-101.62288 -14.46638 -14.40015 -10.34827
|
||||
Alpha occ. eigenvalues -- -10.33240 -10.33029 -10.31287 -10.29476 -10.27361
|
||||
Alpha occ. eigenvalues -- -10.26661 -10.24720 -9.54544 -9.54038 -7.30914
|
||||
Alpha occ. eigenvalues -- -7.30409 -7.29927 -7.29881 -7.29424 -7.29378
|
||||
Alpha occ. eigenvalues -- -1.13462 -1.00824 -0.98819 -0.94637 -0.93079
|
||||
Alpha occ. eigenvalues -- -0.88139 -0.84829 -0.80006 -0.74918 -0.71095
|
||||
Alpha occ. eigenvalues -- -0.69188 -0.65003 -0.59483 -0.57671 -0.56713
|
||||
Alpha occ. eigenvalues -- -0.55763 -0.53516 -0.52046 -0.51645 -0.49524
|
||||
Alpha occ. eigenvalues -- -0.47807 -0.47056 -0.46517 -0.41783 -0.39463
|
||||
Alpha occ. eigenvalues -- -0.38815 -0.37620 -0.36888 -0.35330 -0.29664
|
||||
Alpha occ. eigenvalues -- -0.28575
|
||||
Alpha virt. eigenvalues -- -0.00241 -0.00034 0.01770 0.02707 0.02916
|
||||
Alpha virt. eigenvalues -- 0.03771 0.03900 0.04199 0.05572 0.05966
|
||||
Alpha virt. eigenvalues -- 0.07141 0.07206 0.07932 0.08164 0.09207
|
||||
Alpha virt. eigenvalues -- 0.09357 0.09520 0.10359 0.10735 0.11107
|
||||
Alpha virt. eigenvalues -- 0.11154 0.11883 0.12129 0.12989 0.13565
|
||||
Alpha virt. eigenvalues -- 0.14021 0.14224 0.15039 0.15180 0.15363
|
||||
Alpha virt. eigenvalues -- 0.15708 0.16762 0.17085 0.17468 0.17750
|
||||
Alpha virt. eigenvalues -- 0.18896 0.19463 0.19809 0.20400 0.20650
|
||||
Alpha virt. eigenvalues -- 0.20746 0.21167 0.21821 0.22197 0.22591
|
||||
Alpha virt. eigenvalues -- 0.22871 0.23425 0.23819 0.24391 0.25374
|
||||
Alpha virt. eigenvalues -- 0.26333 0.26818 0.26898 0.27340 0.27930
|
||||
Alpha virt. eigenvalues -- 0.29362 0.29722 0.29981 0.30208 0.30820
|
||||
Alpha virt. eigenvalues -- 0.32217 0.32513 0.33091 0.33473 0.33874
|
||||
Alpha virt. eigenvalues -- 0.34342 0.35419 0.36023 0.36512 0.36993
|
||||
Alpha virt. eigenvalues -- 0.37718 0.38577 0.38811 0.39275 0.39609
|
||||
Alpha virt. eigenvalues -- 0.39971 0.41551 0.41970 0.43059 0.44251
|
||||
Alpha virt. eigenvalues -- 0.44598 0.45378 0.45577 0.47200 0.48146
|
||||
Alpha virt. eigenvalues -- 0.48604 0.49324 0.50697 0.51298 0.51948
|
||||
Alpha virt. eigenvalues -- 0.52371 0.53250 0.53512 0.54384 0.55123
|
||||
Alpha virt. eigenvalues -- 0.55558 0.55666 0.55889 0.56571 0.57070
|
||||
Alpha virt. eigenvalues -- 0.57802 0.58903 0.59238 0.59651 0.60561
|
||||
Alpha virt. eigenvalues -- 0.61680 0.62285 0.63457 0.64149 0.64397
|
||||
Alpha virt. eigenvalues -- 0.64567 0.65257 0.65347 0.65712 0.67137
|
||||
Alpha virt. eigenvalues -- 0.68141 0.68625 0.69355 0.70102 0.70905
|
||||
Alpha virt. eigenvalues -- 0.71213 0.72286 0.73260 0.73758 0.73986
|
||||
Alpha virt. eigenvalues -- 0.75906 0.76929 0.77223 0.78008 0.78447
|
||||
Alpha virt. eigenvalues -- 0.78810 0.79442 0.80267 0.80874 0.82004
|
||||
Alpha virt. eigenvalues -- 0.83777 0.84770 0.85728 0.86115 0.87060
|
||||
Alpha virt. eigenvalues -- 0.87566 0.87959 0.89314 0.90893 0.91656
|
||||
Alpha virt. eigenvalues -- 0.93708 0.94573 0.95088 0.95592 0.96581
|
||||
Alpha virt. eigenvalues -- 0.96865 1.00749 1.01352 1.02668 1.03219
|
||||
Alpha virt. eigenvalues -- 1.03452 1.05252 1.06361 1.07065 1.07541
|
||||
Alpha virt. eigenvalues -- 1.08381 1.10406 1.11274 1.12010 1.13895
|
||||
Alpha virt. eigenvalues -- 1.15583 1.17665 1.20580 1.21700 1.23399
|
||||
Alpha virt. eigenvalues -- 1.24158 1.24820 1.25351 1.26367 1.28210
|
||||
Alpha virt. eigenvalues -- 1.28400 1.29328 1.30480 1.31873 1.32753
|
||||
Alpha virt. eigenvalues -- 1.32805 1.33157 1.33696 1.34152 1.35536
|
||||
Alpha virt. eigenvalues -- 1.38535 1.40567 1.41880 1.42806 1.45601
|
||||
Alpha virt. eigenvalues -- 1.46892 1.47644 1.48322 1.49588 1.49920
|
||||
Alpha virt. eigenvalues -- 1.50704 1.50964 1.53130 1.54420 1.55408
|
||||
Alpha virt. eigenvalues -- 1.56417 1.56937 1.57473 1.60097 1.61772
|
||||
Alpha virt. eigenvalues -- 1.62801 1.64685 1.68366 1.68694 1.70779
|
||||
Alpha virt. eigenvalues -- 1.71313 1.75203 1.76885 1.77496 1.77930
|
||||
Alpha virt. eigenvalues -- 1.79239 1.81445 1.83406 1.84244 1.85636
|
||||
Alpha virt. eigenvalues -- 1.87213 1.88132 1.88858 1.91410 1.92914
|
||||
Alpha virt. eigenvalues -- 1.94856 1.96642 1.97335 1.98626 1.98812
|
||||
Alpha virt. eigenvalues -- 2.00317 2.03905 2.04974 2.06776 2.08592
|
||||
Alpha virt. eigenvalues -- 2.10709 2.11681 2.13564 2.14203 2.15619
|
||||
Alpha virt. eigenvalues -- 2.19045 2.21279 2.22510 2.23146 2.25738
|
||||
Alpha virt. eigenvalues -- 2.27039 2.27873 2.29261 2.30579 2.33906
|
||||
Alpha virt. eigenvalues -- 2.35356 2.36760 2.39967 2.44113 2.46144
|
||||
Alpha virt. eigenvalues -- 2.50509 2.51317 2.56180 2.58103 2.59891
|
||||
Alpha virt. eigenvalues -- 2.61141 2.62345 2.67004 2.70992 2.76415
|
||||
Alpha virt. eigenvalues -- 2.79793 2.80663 2.83959 2.92373 2.96508
|
||||
Alpha virt. eigenvalues -- 2.99466 3.04709 3.08317 3.09275 3.12512
|
||||
Alpha virt. eigenvalues -- 3.18326 3.26712 3.28352 3.34398 3.37904
|
||||
Alpha virt. eigenvalues -- 3.42633 3.45610 3.53938 3.77775 3.85943
|
||||
Alpha virt. eigenvalues -- 4.47811
|
||||
Condensed to atoms (all electrons):
|
||||
1 2 3 4 5 6
|
||||
1 Cl 17.352138 -0.053132 0.007059 -0.004566 -0.006234 -0.001567
|
||||
2 Cl -0.053132 17.356495 -0.002668 0.009998 -0.007377 -0.000652
|
||||
3 N 0.007059 -0.002668 7.809975 0.058975 -0.280995 -0.039641
|
||||
4 N -0.004566 0.009998 0.058975 7.563748 0.414727 -0.304047
|
||||
5 C -0.006234 -0.007377 -0.280995 0.414727 9.193671 -0.936154
|
||||
6 C -0.001567 -0.000652 -0.039641 -0.304047 -0.936154 6.533084
|
||||
7 C -0.574668 0.305915 -1.295831 -0.349191 -0.041876 0.229866
|
||||
8 C 0.325087 -0.661540 -0.125613 -1.448197 -0.383408 0.136816
|
||||
9 C -0.438748 0.852357 -0.122049 1.691740 -1.416850 -0.371684
|
||||
10 C 0.417747 -0.511245 0.123909 -0.379937 0.234053 0.040213
|
||||
11 C -0.434115 0.457160 -0.197077 0.101391 0.175188 0.077675
|
||||
12 C 0.729930 -0.413396 1.758349 0.140594 -1.129103 -0.604767
|
||||
13 H -0.156270 0.013338 -0.228586 -0.028052 0.245165 0.033644
|
||||
14 H 0.014645 -0.179548 -0.012846 -0.331957 0.282800 0.026370
|
||||
15 H 0.001168 -0.002888 0.006537 -0.429063 -0.498617 -0.035183
|
||||
16 H -0.000015 -0.000143 0.149239 -0.160407 0.328685 -0.410977
|
||||
17 H -0.000054 -0.000106 0.164649 0.115122 -0.184422 -0.110737
|
||||
18 H -0.000291 0.000160 -0.326526 0.058928 0.971775 -0.709900
|
||||
7 8 9 10 11 12
|
||||
1 Cl -0.574668 0.325087 -0.438748 0.417747 -0.434115 0.729930
|
||||
2 Cl 0.305915 -0.661540 0.852357 -0.511245 0.457160 -0.413396
|
||||
3 N -1.295831 -0.125613 -0.122049 0.123909 -0.197077 1.758349
|
||||
4 N -0.349191 -1.448197 1.691740 -0.379937 0.101391 0.140594
|
||||
5 C -0.041876 -0.383408 -1.416850 0.234053 0.175188 -1.129103
|
||||
6 C 0.229866 0.136816 -0.371684 0.040213 0.077675 -0.604767
|
||||
7 C 33.422028 -6.093637 4.286054 -7.399272 7.360157 -27.091466
|
||||
8 C -6.093637 32.259904 -27.991684 8.192848 -7.477652 4.512126
|
||||
9 C 4.286054 -27.991684 65.335038 -18.107160 8.799293 -20.518239
|
||||
10 C -7.399272 8.192848 -18.107160 22.146129 -8.875544 8.853127
|
||||
11 C 7.360157 -7.477652 8.799293 -8.875544 20.689701 -15.602273
|
||||
12 C -27.091466 4.512126 -20.518239 8.853127 -15.602273 60.589553
|
||||
13 H 5.376857 -0.166337 0.634114 -0.828348 2.357289 -9.579742
|
||||
14 H -0.114052 5.535960 -10.331338 2.815829 -0.846597 0.568474
|
||||
15 H -0.182344 0.731366 -0.495750 0.062060 -0.043855 0.092292
|
||||
16 H 0.055674 -0.031639 -0.014148 0.011344 -0.003393 -0.008399
|
||||
17 H 0.092974 0.085742 -0.058115 0.004475 0.002555 -0.022595
|
||||
18 H -0.108216 0.030899 0.058430 -0.013297 0.017787 -0.063388
|
||||
13 14 15 16 17 18
|
||||
1 Cl -0.156270 0.014645 0.001168 -0.000015 -0.000054 -0.000291
|
||||
2 Cl 0.013338 -0.179548 -0.002888 -0.000143 -0.000106 0.000160
|
||||
3 N -0.228586 -0.012846 0.006537 0.149239 0.164649 -0.326526
|
||||
4 N -0.028052 -0.331957 -0.429063 -0.160407 0.115122 0.058928
|
||||
5 C 0.245165 0.282800 -0.498617 0.328685 -0.184422 0.971775
|
||||
6 C 0.033644 0.026370 -0.035183 -0.410977 -0.110737 -0.709900
|
||||
7 C 5.376857 -0.114052 -0.182344 0.055674 0.092974 -0.108216
|
||||
8 C -0.166337 5.535960 0.731366 -0.031639 0.085742 0.030899
|
||||
9 C 0.634114 -10.331338 -0.495750 -0.014148 -0.058115 0.058430
|
||||
10 C -0.828348 2.815829 0.062060 0.011344 0.004475 -0.013297
|
||||
11 C 2.357289 -0.846597 -0.043855 -0.003393 0.002555 0.017787
|
||||
12 C -9.579742 0.568474 0.092292 -0.008399 -0.022595 -0.063388
|
||||
13 H 4.450086 0.047731 -0.006312 0.002472 0.003221 0.005461
|
||||
14 H 0.047731 4.623715 0.058799 0.007183 0.002531 0.001767
|
||||
15 H -0.006312 0.058799 2.280237 -0.021008 0.001801 0.002610
|
||||
16 H 0.002472 0.007183 -0.021008 2.221590 -0.282179 -0.330050
|
||||
17 H 0.003221 0.002531 0.001801 -0.282179 1.920840 -0.331467
|
||||
18 H 0.005461 0.001767 0.002610 -0.330050 -0.331467 2.272343
|
||||
Mulliken charges:
|
||||
1
|
||||
1 Cl -0.178113
|
||||
2 Cl -0.162727
|
||||
3 N -0.446862
|
||||
4 N 0.280194
|
||||
5 C -0.961027
|
||||
6 C 2.447638
|
||||
7 C -1.878973
|
||||
8 C -1.431042
|
||||
9 C 4.208739
|
||||
10 C -0.786929
|
||||
11 C -0.557689
|
||||
12 C 3.788922
|
||||
13 H -1.175731
|
||||
14 H -1.169465
|
||||
15 H -0.521850
|
||||
16 H -0.513827
|
||||
17 H -0.404234
|
||||
18 H -0.537022
|
||||
Sum of Mulliken charges = -0.00000
|
||||
Mulliken charges with hydrogens summed into heavy atoms:
|
||||
1
|
||||
1 Cl -0.178113
|
||||
2 Cl -0.162727
|
||||
3 N -0.446862
|
||||
4 N -0.241656
|
||||
5 C -0.961027
|
||||
6 C 0.992555
|
||||
7 C -1.878973
|
||||
8 C -1.431042
|
||||
9 C 3.039273
|
||||
10 C -0.786929
|
||||
11 C -0.557689
|
||||
12 C 2.613192
|
||||
Electronic spatial extent (au): <R**2>= 7763.9825
|
||||
Charge= -0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 2.7814 Y= 3.6252 Z= 3.3717 Tot= 5.6787
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -68.5758 YY= -73.5266 ZZ= -61.4118
|
||||
XY= 14.7606 XZ= 21.1909 YZ= 20.1020
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -0.7378 YY= -5.6885 ZZ= 6.4263
|
||||
XY= 14.7606 XZ= 21.1909 YZ= 20.1020
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= -468.8761 YYY= -106.0164 ZZZ= -584.3883 XYY= -124.0403
|
||||
XXY= 19.3355 XXZ= -140.7134 XZZ= -75.9117 YZZ= 36.2786
|
||||
YYZ= -180.4060 XYZ= 79.4989
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -3231.7191 YYYY= -1908.7634 ZZZZ= -4125.3312 XXXY= -698.6380
|
||||
XXXZ= -1098.7817 YYYX= -797.2647 YYYZ= -242.0609 ZZZX= -1006.4236
|
||||
ZZZY= -55.7408 XXYY= -644.4755 XXZZ= -965.7185 YYZZ= -919.0404
|
||||
XXYZ= 192.7856 YYXZ= -244.2360 ZZXY= -10.8434
|
||||
N-N= 8.354499809625D+02 E-N=-4.830202254696D+03 KE= 1.335552096557D+03
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Wed Nov 16 10:45:02 2022, MaxMem= 5637144576 cpu: 11.2 elap: 1.1
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l602.exe)
|
||||
FitSet: NAtFit= 18 NAtPot= 18 NAtFrz= 0 MDM= 22 TotChg= 0.00000
|
||||
Breneman (CHELPG) radii used.
|
||||
Generate Potential Derived Charges using the Breneman model, NDens= 1.
|
||||
Grid spacing= 0.300 Box extension= 2.800
|
||||
NStep X,Y,Z= 37 41 36 Total possible points= 54612
|
||||
Number of Points to Fit= 11818
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Electrostatic Properties Using The SCF Density.
|
||||
|
||||
**********************************************************************
|
||||
|
||||
Atomic Center 1 is at 0.529511 -1.626652 1.247344
|
||||
Atomic Center 2 is at 0.362927 -1.511555 4.375374
|
||||
Atomic Center 3 is at 3.703161 2.470259 1.679277
|
||||
Atomic Center 4 is at 3.582138 2.531106 3.906529
|
||||
Atomic Center 5 is at 4.112504 3.089530 2.782505
|
||||
Atomic Center 6 is at 5.072999 4.218889 2.804341
|
||||
Atomic Center 7 is at 2.860414 1.456338 2.124311
|
||||
Atomic Center 8 is at 2.790648 1.491595 3.517643
|
||||
Atomic Center 9 is at 2.019660 0.586857 4.234066
|
||||
Atomic Center 10 is at 1.332677 -0.367923 3.533240
|
||||
Atomic Center 11 is at 1.403867 -0.417396 2.127431
|
||||
Atomic Center 12 is at 2.171295 0.490754 1.403730
|
||||
Atomic Center 13 is at 2.221128 0.451516 0.476228
|
||||
Atomic Center 14 is at 1.970539 0.627801 5.162607
|
||||
Atomic Center 15 is at 3.801546 2.769374 4.720692
|
||||
Atomic Center 16 is at 5.682386 4.106863 3.538439
|
||||
Atomic Center 17 is at 4.594603 5.044583 2.908321
|
||||
Atomic Center 18 is at 5.565634 4.235948 1.980819
|
||||
11818 points will be used for fitting atomic charges
|
||||
Fitting point charges to electrostatic potential
|
||||
Charges from ESP fit, RMS= 0.00452 RRMS= 0.21699:
|
||||
ESP charges:
|
||||
1
|
||||
1 Cl -0.122653
|
||||
2 Cl -0.108213
|
||||
3 N -0.692073
|
||||
4 N -0.518559
|
||||
5 C 0.519349
|
||||
6 C -0.094444
|
||||
7 C 0.399280
|
||||
8 C 0.125796
|
||||
9 C -0.215631
|
||||
10 C 0.034945
|
||||
11 C 0.110077
|
||||
12 C -0.290326
|
||||
13 H 0.190237
|
||||
14 H 0.163761
|
||||
15 H 0.364197
|
||||
16 H 0.025465
|
||||
17 H 0.040002
|
||||
18 H 0.068788
|
||||
Sum of ESP charges = 0.00000
|
||||
ESP charges with hydrogens summed into heavy atoms:
|
||||
1
|
||||
1 Cl -0.122653
|
||||
2 Cl -0.108213
|
||||
3 N -0.692073
|
||||
4 N -0.154361
|
||||
5 C 0.519349
|
||||
6 C 0.039811
|
||||
7 C 0.399280
|
||||
8 C 0.125796
|
||||
9 C -0.051870
|
||||
10 C 0.034945
|
||||
11 C 0.110077
|
||||
12 C -0.100089
|
||||
Charge= 0.00000 Dipole= 2.8894 3.7629 3.3221 Tot= 5.7917
|
||||
-----------------------------------------------------------------
|
||||
|
||||
Electrostatic Properties (Atomic Units)
|
||||
|
||||
-----------------------------------------------------------------
|
||||
Center Electric -------- Electric Field --------
|
||||
Potential X Y Z
|
||||
-----------------------------------------------------------------
|
||||
1 Atom -64.398562
|
||||
2 Atom -64.393669
|
||||
3 Atom -18.383446
|
||||
4 Atom -18.311324
|
||||
5 Atom -14.669547
|
||||
6 Atom -14.778941
|
||||
7 Atom -14.726083
|
||||
8 Atom -14.707371
|
||||
9 Atom -14.753011
|
||||
10 Atom -14.687413
|
||||
11 Atom -14.688957
|
||||
12 Atom -14.760543
|
||||
13 Atom -1.078349
|
||||
14 Atom -1.065572
|
||||
15 Atom -0.965594
|
||||
16 Atom -1.073607
|
||||
17 Atom -1.075287
|
||||
18 Atom -1.081172
|
||||
-----------------------------------------------------------------
|
||||
Leave Link 602 at Wed Nov 16 10:45:03 2022, MaxMem= 5637144576 cpu: 7.3 elap: 0.7
|
||||
(Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l9999.exe)
|
||||
1\1\GINC-N06\SP\RCAM-B3LYP\Aug-CC-pVDZ\C8H6Cl2N2\TERTIUS\16-Nov-2022\0
|
||||
\\#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm\\DAST UAE
|
||||
nvolvida passo 15\\0,1\Cl,0,0.529511,-1.626652,1.247344\Cl,0,0.362927,
|
||||
-1.511555,4.375374\N,0,3.703161,2.470259,1.679277\N,0,3.582138,2.53110
|
||||
6,3.906529\C,0,4.112504,3.08953,2.782505\C,0,5.072999,4.218889,2.80434
|
||||
1\C,0,2.860414,1.456338,2.124311\C,0,2.790648,1.491595,3.517643\C,0,2.
|
||||
01966,0.586857,4.234066\C,0,1.332677,-0.367923,3.53324\C,0,1.403867,-0
|
||||
.417396,2.127431\C,0,2.171295,0.490754,1.40373\H,0,2.221128,0.451516,0
|
||||
.476228\H,0,1.970539,0.627801,5.162607\H,0,3.801546,2.769374,4.720692\
|
||||
H,0,5.682386,4.106863,3.538439\H,0,4.594603,5.044583,2.908321\H,0,5.56
|
||||
5634,4.235948,1.980819\\Version=ES64L-G16RevB.01\HF=-1338.1386955\RMSD
|
||||
=3.953e-09\Dipole=1.094298,1.4262771,1.3265347\Quadrupole=-0.5485058,-
|
||||
4.2292934,4.7777992,10.9741706,15.7548816,14.9453149\PG=C01 [X(C8H6Cl2
|
||||
N2)]\\@
|
||||
|
||||
|
||||
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS.
|
||||
WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO...
|
||||
AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY
|
||||
Job cpu time: 0 days 0 hours 31 minutes 46.5 seconds.
|
||||
Elapsed time: 0 days 0 hours 1 minutes 45.7 seconds.
|
||||
File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1
|
||||
Normal termination of Gaussian 16 at Wed Nov 16 10:45:03 2022.
|
||||
17
Pipfile
Normal file
17
Pipfile
Normal file
@@ -0,0 +1,17 @@
|
||||
[[source]]
|
||||
url = "https://pypi.org/simple"
|
||||
verify_ssl = true
|
||||
name = "pypi"
|
||||
|
||||
[packages]
|
||||
setproctitle = "*"
|
||||
pyyaml = "*"
|
||||
nptyping = "*"
|
||||
numpy = "*"
|
||||
|
||||
[dev-packages]
|
||||
coverage = "*"
|
||||
|
||||
[requires]
|
||||
python_version = "3.8"
|
||||
python_full_version = "3.8.16"
|
||||
254
Pipfile.lock
generated
Normal file
254
Pipfile.lock
generated
Normal file
@@ -0,0 +1,254 @@
|
||||
{
|
||||
"_meta": {
|
||||
"hash": {
|
||||
"sha256": "7b0193638342cd1d1a10b4ab84d0a955c850a7d8015c64c7a807fd46865444cf"
|
||||
},
|
||||
"pipfile-spec": 6,
|
||||
"requires": {
|
||||
"python_full_version": "3.8.16",
|
||||
"python_version": "3.8"
|
||||
},
|
||||
"sources": [
|
||||
{
|
||||
"name": "pypi",
|
||||
"url": "https://pypi.org/simple",
|
||||
"verify_ssl": true
|
||||
}
|
||||
]
|
||||
},
|
||||
"default": {
|
||||
"nptyping": {
|
||||
"hashes": [
|
||||
"sha256:23e8164b1e2c55e872f392ca7516b9b1b0cb400b03b70accaa63998b4106b0b3",
|
||||
"sha256:57ba684ee5fc5eb681ee04270ee94adb879e4372ce6b640defa08ace8e1df295"
|
||||
],
|
||||
"index": "pypi",
|
||||
"version": "==2.4.1"
|
||||
},
|
||||
"numpy": {
|
||||
"hashes": [
|
||||
"sha256:0104d8adaa3a4cc60c2777cab5196593bf8a7f416eda133be1f3803dd0838886",
|
||||
"sha256:0885d9a7666cafe5f9876c57bfee34226e2b2847bfb94c9505e18d81011e5401",
|
||||
"sha256:12bba5561d8118981f2f1ff069ecae200c05d7b6c78a5cdac0911f74bc71cbd1",
|
||||
"sha256:2f8e0df2ecc1928ef7256f18e309c9d6229b08b5be859163f5caa59c93d53646",
|
||||
"sha256:4445f472b246cad6514cc09fbb5ecb7aab09ca2acc3c16f29f8dca6c468af501",
|
||||
"sha256:4d01f7832fa319a36fd75ba10ea4027c9338ede875792f7bf617f4b45056fc3a",
|
||||
"sha256:4f5e78b8b710cd7cd1a8145994cfffc6ddd5911669a437777d8cedfce6c83a98",
|
||||
"sha256:667b5b1f6a352419e340f6475ef9930348ae5cb7fca15f2cc3afcb530823715e",
|
||||
"sha256:6e73a1f4f5b74a42abb55bc2b3d869f1b38cbc8776da5f8b66bf110284f7a437",
|
||||
"sha256:73cf2c5b5a07450f20a0c8e04d9955491970177dce8df8d6903bf253e53268e0",
|
||||
"sha256:7ad6a024a32ee61d18f5b402cd02e9c0e22c0fb9dc23751991b3a16d209d972e",
|
||||
"sha256:8b1ddfac6a82d4f3c8e99436c90b9c2c68c0bb14658d1684cdd00f05fab241f5",
|
||||
"sha256:90075ef2c6ac6397d0035bcd8b298b26e481a7035f7a3f382c047eb9c3414db0",
|
||||
"sha256:9387c7d6d50e8f8c31e7bfc034241e9c6f4b3eb5db8d118d6487047b922f82af",
|
||||
"sha256:9af91f794d2d3007d91d749ebc955302889261db514eb24caef30e03e8ec1e41",
|
||||
"sha256:ab11f6a7602cf8ea4c093e091938207de3068c5693a0520168ecf4395750f7ea",
|
||||
"sha256:ac4fe68f1a5a18136acebd4eff91aab8bed00d1ef2fdb34b5d9192297ffbbdfc",
|
||||
"sha256:ada6c1e9608ceadaf7020e1deea508b73ace85560a16f51bef26aecb93626a72",
|
||||
"sha256:c4ab7c9711fe6b235e86487ca74c1b092a6dd59a3cb45b63241ea0a148501853",
|
||||
"sha256:cec79ff3984b2d1d103183fc4a3361f5b55bbb66cb395cbf5a920a4bb1fd588d",
|
||||
"sha256:cf8960f72997e56781eb1c2ea256a70124f92a543b384f89e5fb3503a308b1d3",
|
||||
"sha256:d7f223554aba7280e6057727333ed357b71b7da7422d02ff5e91b857888c25d1",
|
||||
"sha256:dbb0490f0a880700a6cc4d000384baf19c1f4df59fff158d9482d4dbbca2b239",
|
||||
"sha256:e63d2157f9fc98cc178870db83b0e0c85acdadd598b134b00ebec9e0db57a01f",
|
||||
"sha256:ec3e5e8172a0a6a4f3c2e7423d4a8434c41349141b04744b11a90e017a95bad5",
|
||||
"sha256:f3c4a9a9f92734a4728ddbd331e0124eabbc968a0359a506e8e74a9b0d2d419b",
|
||||
"sha256:f9168790149f917ad8e3cf5047b353fefef753bd50b07c547da0bdf30bc15d91",
|
||||
"sha256:fe44e925c68fb5e8db1334bf30ac1a1b6b963b932a19cf41d2e899cf02f36aab"
|
||||
],
|
||||
"index": "pypi",
|
||||
"version": "==1.24.0"
|
||||
},
|
||||
"pyyaml": {
|
||||
"hashes": [
|
||||
"sha256:01b45c0191e6d66c470b6cf1b9531a771a83c1c4208272ead47a3ae4f2f603bf",
|
||||
"sha256:0283c35a6a9fbf047493e3a0ce8d79ef5030852c51e9d911a27badfde0605293",
|
||||
"sha256:055d937d65826939cb044fc8c9b08889e8c743fdc6a32b33e2390f66013e449b",
|
||||
"sha256:07751360502caac1c067a8132d150cf3d61339af5691fe9e87803040dbc5db57",
|
||||
"sha256:0b4624f379dab24d3725ffde76559cff63d9ec94e1736b556dacdfebe5ab6d4b",
|
||||
"sha256:0ce82d761c532fe4ec3f87fc45688bdd3a4c1dc5e0b4a19814b9009a29baefd4",
|
||||
"sha256:1e4747bc279b4f613a09eb64bba2ba602d8a6664c6ce6396a4d0cd413a50ce07",
|
||||
"sha256:213c60cd50106436cc818accf5baa1aba61c0189ff610f64f4a3e8c6726218ba",
|
||||
"sha256:231710d57adfd809ef5d34183b8ed1eeae3f76459c18fb4a0b373ad56bedcdd9",
|
||||
"sha256:277a0ef2981ca40581a47093e9e2d13b3f1fbbeffae064c1d21bfceba2030287",
|
||||
"sha256:2cd5df3de48857ed0544b34e2d40e9fac445930039f3cfe4bcc592a1f836d513",
|
||||
"sha256:40527857252b61eacd1d9af500c3337ba8deb8fc298940291486c465c8b46ec0",
|
||||
"sha256:432557aa2c09802be39460360ddffd48156e30721f5e8d917f01d31694216782",
|
||||
"sha256:473f9edb243cb1935ab5a084eb238d842fb8f404ed2193a915d1784b5a6b5fc0",
|
||||
"sha256:48c346915c114f5fdb3ead70312bd042a953a8ce5c7106d5bfb1a5254e47da92",
|
||||
"sha256:50602afada6d6cbfad699b0c7bb50d5ccffa7e46a3d738092afddc1f9758427f",
|
||||
"sha256:68fb519c14306fec9720a2a5b45bc9f0c8d1b9c72adf45c37baedfcd949c35a2",
|
||||
"sha256:77f396e6ef4c73fdc33a9157446466f1cff553d979bd00ecb64385760c6babdc",
|
||||
"sha256:81957921f441d50af23654aa6c5e5eaf9b06aba7f0a19c18a538dc7ef291c5a1",
|
||||
"sha256:819b3830a1543db06c4d4b865e70ded25be52a2e0631ccd2f6a47a2822f2fd7c",
|
||||
"sha256:897b80890765f037df3403d22bab41627ca8811ae55e9a722fd0392850ec4d86",
|
||||
"sha256:98c4d36e99714e55cfbaaee6dd5badbc9a1ec339ebfc3b1f52e293aee6bb71a4",
|
||||
"sha256:9df7ed3b3d2e0ecfe09e14741b857df43adb5a3ddadc919a2d94fbdf78fea53c",
|
||||
"sha256:9fa600030013c4de8165339db93d182b9431076eb98eb40ee068700c9c813e34",
|
||||
"sha256:a80a78046a72361de73f8f395f1f1e49f956c6be882eed58505a15f3e430962b",
|
||||
"sha256:afa17f5bc4d1b10afd4466fd3a44dc0e245382deca5b3c353d8b757f9e3ecb8d",
|
||||
"sha256:b3d267842bf12586ba6c734f89d1f5b871df0273157918b0ccefa29deb05c21c",
|
||||
"sha256:b5b9eccad747aabaaffbc6064800670f0c297e52c12754eb1d976c57e4f74dcb",
|
||||
"sha256:bfaef573a63ba8923503d27530362590ff4f576c626d86a9fed95822a8255fd7",
|
||||
"sha256:c5687b8d43cf58545ade1fe3e055f70eac7a5a1a0bf42824308d868289a95737",
|
||||
"sha256:cba8c411ef271aa037d7357a2bc8f9ee8b58b9965831d9e51baf703280dc73d3",
|
||||
"sha256:d15a181d1ecd0d4270dc32edb46f7cb7733c7c508857278d3d378d14d606db2d",
|
||||
"sha256:d4b0ba9512519522b118090257be113b9468d804b19d63c71dbcf4a48fa32358",
|
||||
"sha256:d4db7c7aef085872ef65a8fd7d6d09a14ae91f691dec3e87ee5ee0539d516f53",
|
||||
"sha256:d4eccecf9adf6fbcc6861a38015c2a64f38b9d94838ac1810a9023a0609e1b78",
|
||||
"sha256:d67d839ede4ed1b28a4e8909735fc992a923cdb84e618544973d7dfc71540803",
|
||||
"sha256:daf496c58a8c52083df09b80c860005194014c3698698d1a57cbcfa182142a3a",
|
||||
"sha256:dbad0e9d368bb989f4515da330b88a057617d16b6a8245084f1b05400f24609f",
|
||||
"sha256:e61ceaab6f49fb8bdfaa0f92c4b57bcfbea54c09277b1b4f7ac376bfb7a7c174",
|
||||
"sha256:f84fbc98b019fef2ee9a1cb3ce93e3187a6df0b2538a651bfb890254ba9f90b5"
|
||||
],
|
||||
"index": "pypi",
|
||||
"version": "==6.0"
|
||||
},
|
||||
"setproctitle": {
|
||||
"hashes": [
|
||||
"sha256:1c5d5dad7c28bdd1ec4187d818e43796f58a845aa892bb4481587010dc4d362b",
|
||||
"sha256:1c8d9650154afaa86a44ff195b7b10d683c73509d085339d174e394a22cccbb9",
|
||||
"sha256:1f0cde41857a644b7353a0060b5f94f7ba7cf593ebde5a1094da1be581ac9a31",
|
||||
"sha256:1f29b75e86260b0ab59adb12661ef9f113d2f93a59951373eb6d68a852b13e83",
|
||||
"sha256:1fa1a0fbee72b47dc339c87c890d3c03a72ea65c061ade3204f285582f2da30f",
|
||||
"sha256:1ff863a20d1ff6ba2c24e22436a3daa3cd80be1dfb26891aae73f61b54b04aca",
|
||||
"sha256:265ecbe2c6eafe82e104f994ddd7c811520acdd0647b73f65c24f51374cf9494",
|
||||
"sha256:288943dec88e178bb2fd868adf491197cc0fc8b6810416b1c6775e686bab87fe",
|
||||
"sha256:2a97d51c17d438cf5be284775a322d57b7ca9505bb7e118c28b1824ecaf8aeaa",
|
||||
"sha256:2e3ac25bfc4a0f29d2409650c7532d5ddfdbf29f16f8a256fc31c47d0dc05172",
|
||||
"sha256:2fbd8187948284293f43533c150cd69a0e4192c83c377da837dbcd29f6b83084",
|
||||
"sha256:37ece938110cab2bb3957e3910af8152ca15f2b6efdf4f2612e3f6b7e5459b80",
|
||||
"sha256:4058564195b975ddc3f0462375c533cce310ccdd41b80ac9aed641c296c3eff4",
|
||||
"sha256:4749a2b0c9ac52f864d13cee94546606f92b981b50e46226f7f830a56a9dc8e1",
|
||||
"sha256:4bba3be4c1fabf170595b71f3af46c6d482fbe7d9e0563999b49999a31876f77",
|
||||
"sha256:4d8938249a7cea45ab7e1e48b77685d0f2bab1ebfa9dde23e94ab97968996a7c",
|
||||
"sha256:5194b4969f82ea842a4f6af2f82cd16ebdc3f1771fb2771796e6add9835c1973",
|
||||
"sha256:55ce1e9925ce1765865442ede9dca0ba9bde10593fcd570b1f0fa25d3ec6b31c",
|
||||
"sha256:570d255fd99c7f14d8f91363c3ea96bd54f8742275796bca67e1414aeca7d8c3",
|
||||
"sha256:587c7d6780109fbd8a627758063d08ab0421377c0853780e5c356873cdf0f077",
|
||||
"sha256:589be87172b238f839e19f146b9ea47c71e413e951ef0dc6db4218ddacf3c202",
|
||||
"sha256:5b932c3041aa924163f4aab970c2f0e6b4d9d773f4d50326e0ea1cd69240e5c5",
|
||||
"sha256:5fb4f769c02f63fac90989711a3fee83919f47ae9afd4758ced5d86596318c65",
|
||||
"sha256:630f6fe5e24a619ccf970c78e084319ee8be5be253ecc9b5b216b0f474f5ef18",
|
||||
"sha256:65d884e22037b23fa25b2baf1a3316602ed5c5971eb3e9d771a38c3a69ce6e13",
|
||||
"sha256:6c877691b90026670e5a70adfbcc735460a9f4c274d35ec5e8a43ce3f8443005",
|
||||
"sha256:710e16fa3bade3b026907e4a5e841124983620046166f355bbb84be364bf2a02",
|
||||
"sha256:7a55fe05f15c10e8c705038777656fe45e3bd676d49ad9ac8370b75c66dd7cd7",
|
||||
"sha256:7aa0aac1711fadffc1d51e9d00a3bea61f68443d6ac0241a224e4d622489d665",
|
||||
"sha256:7f0bed90a216ef28b9d227d8d73e28a8c9b88c0f48a082d13ab3fa83c581488f",
|
||||
"sha256:7f2719a398e1a2c01c2a63bf30377a34d0b6ef61946ab9cf4d550733af8f1ef1",
|
||||
"sha256:7fe9df7aeb8c64db6c34fc3b13271a363475d77bc157d3f00275a53910cb1989",
|
||||
"sha256:88486e6cce2a18a033013d17b30a594f1c5cb42520c49c19e6ade40b864bb7ff",
|
||||
"sha256:8e4f8f12258a8739c565292a551c3db62cca4ed4f6b6126664e2381acb4931bf",
|
||||
"sha256:8ff3c8cb26afaed25e8bca7b9dd0c1e36de71f35a3a0706b5c0d5172587a3827",
|
||||
"sha256:9124bedd8006b0e04d4e8a71a0945da9b67e7a4ab88fdad7b1440dc5b6122c42",
|
||||
"sha256:92c626edc66169a1b09e9541b9c0c9f10488447d8a2b1d87c8f0672e771bc927",
|
||||
"sha256:a149a5f7f2c5a065d4e63cb0d7a4b6d3b66e6e80f12e3f8827c4f63974cbf122",
|
||||
"sha256:a47d97a75fd2d10c37410b180f67a5835cb1d8fdea2648fd7f359d4277f180b9",
|
||||
"sha256:a499fff50387c1520c085a07578a000123f519e5f3eee61dd68e1d301659651f",
|
||||
"sha256:a8e0881568c5e6beff91ef73c0ec8ac2a9d3ecc9edd6bd83c31ca34f770910c4",
|
||||
"sha256:ab45146c71ca6592c9cc8b354a2cc9cc4843c33efcbe1d245d7d37ce9696552d",
|
||||
"sha256:b2c9cb2705fc84cb8798f1ba74194f4c080aaef19d9dae843591c09b97678e98",
|
||||
"sha256:b34baef93bfb20a8ecb930e395ccd2ae3268050d8cf4fe187de5e2bd806fd796",
|
||||
"sha256:b617f12c9be61e8f4b2857be4a4319754756845dbbbd9c3718f468bbb1e17bcb",
|
||||
"sha256:b9fb97907c830d260fa0658ed58afd48a86b2b88aac521135c352ff7fd3477fd",
|
||||
"sha256:bae283e85fc084b18ffeb92e061ff7ac5af9e183c9d1345c93e178c3e5069cbe",
|
||||
"sha256:c2c46200656280a064073447ebd363937562debef329482fd7e570c8d498f806",
|
||||
"sha256:c8a09d570b39517de10ee5b718730e171251ce63bbb890c430c725c8c53d4484",
|
||||
"sha256:c91b9bc8985d00239f7dc08a49927a7ca1ca8a6af2c3890feec3ed9665b6f91e",
|
||||
"sha256:ca58cd260ea02759238d994cfae844fc8b1e206c684beb8f38877dcab8451dfc",
|
||||
"sha256:d7d17c8bd073cbf8d141993db45145a70b307385b69171d6b54bcf23e5d644de",
|
||||
"sha256:dad42e676c5261eb50fdb16bdf3e2771cf8f99a79ef69ba88729aeb3472d8575",
|
||||
"sha256:db684d6bbb735a80bcbc3737856385b55d53f8a44ce9b46e9a5682c5133a9bf7",
|
||||
"sha256:de3a540cd1817ede31f530d20e6a4935bbc1b145fd8f8cf393903b1e02f1ae76",
|
||||
"sha256:e00c9d5c541a2713ba0e657e0303bf96ddddc412ef4761676adc35df35d7c246",
|
||||
"sha256:e1aafc91cbdacc9e5fe712c52077369168e6b6c346f3a9d51bf600b53eae56bb",
|
||||
"sha256:e425be62524dc0c593985da794ee73eb8a17abb10fe692ee43bb39e201d7a099",
|
||||
"sha256:e43f315c68aa61cbdef522a2272c5a5b9b8fd03c301d3167b5e1343ef50c676c",
|
||||
"sha256:e49ae693306d7624015f31cb3e82708916759d592c2e5f72a35c8f4cc8aef258",
|
||||
"sha256:e5c50e164cd2459bc5137c15288a9ef57160fd5cbf293265ea3c45efe7870865",
|
||||
"sha256:e8579a43eafd246e285eb3a5b939e7158073d5087aacdd2308f23200eac2458b",
|
||||
"sha256:e85e50b9c67854f89635a86247412f3ad66b132a4d8534ac017547197c88f27d",
|
||||
"sha256:e932089c35a396dc31a5a1fc49889dd559548d14cb2237adae260382a090382e",
|
||||
"sha256:f0452282258dfcc01697026a8841258dd2057c4438b43914b611bccbcd048f10",
|
||||
"sha256:f4bfc89bd33ebb8e4c0e9846a09b1f5a4a86f5cb7a317e75cc42fee1131b4f4f",
|
||||
"sha256:fa2f50678f04fda7a75d0fe5dd02bbdd3b13cbe6ed4cf626e4472a7ccf47ae94",
|
||||
"sha256:faec934cfe5fd6ac1151c02e67156c3f526e82f96b24d550b5d51efa4a5527c6",
|
||||
"sha256:fcd3cf4286a60fdc95451d8d14e0389a6b4f5cebe02c7f2609325eb016535963",
|
||||
"sha256:fe8a988c7220c002c45347430993830666e55bc350179d91fcee0feafe64e1d4",
|
||||
"sha256:fed18e44711c5af4b681c2b3b18f85e6f0f1b2370a28854c645d636d5305ccd8",
|
||||
"sha256:ffc61a388a5834a97953d6444a2888c24a05f2e333f9ed49f977a87bb1ad4761"
|
||||
],
|
||||
"index": "pypi",
|
||||
"version": "==1.3.2"
|
||||
},
|
||||
"typing-extensions": {
|
||||
"hashes": [
|
||||
"sha256:1511434bb92bf8dd198c12b1cc812e800d4181cfcb867674e0f8279cc93087aa",
|
||||
"sha256:16fa4864408f655d35ec496218b85f79b3437c829e93320c7c9215ccfd92489e"
|
||||
],
|
||||
"markers": "python_version < '3.10'",
|
||||
"version": "==4.4.0"
|
||||
}
|
||||
},
|
||||
"develop": {
|
||||
"coverage": {
|
||||
"hashes": [
|
||||
"sha256:0a8b0e86bede874bf5da566b02194fbb12dd14ce3585cabd58452007f272ba81",
|
||||
"sha256:100546219af59d2ad82d4575de03a303eb27b75ea36ffbd1677371924d50bcbc",
|
||||
"sha256:10b6246cae61896ab4c7568e498e492cbb73a2dfa4c3af79141c43cf806f929a",
|
||||
"sha256:215f40ef86f1958a1151fa7fad2b4f2f99534c4e10a34a1e065eba3f19ef8868",
|
||||
"sha256:2331b7bd84a1be79bd17ca8e103ce38db8cbf7cb354dc56e651ba489cf849212",
|
||||
"sha256:30220518dd89c4878908d73f5f3d1269f86e9e045354436534587a18c7b9da85",
|
||||
"sha256:32b94ad926e933976627f040f96dd1d9b0ac91f8d27e868c30a28253b9b6ac2d",
|
||||
"sha256:33efe89cd0efef016db19d8d05aa46631f76793de90a61b6717acb202b36fe60",
|
||||
"sha256:36b62f0220459e528ad5806cc7dede71aa716e067d2cb10cb4a09686b8791fba",
|
||||
"sha256:3c0deee68e0dae1d6e3fe6943c76d7e66fbeb6519bd08e4e5366bcc28a8a9aca",
|
||||
"sha256:3ec256a592b497f26054195f7d7148892aca8c4cdcc064a7cc66ef7a0455b811",
|
||||
"sha256:43ec1935c6d6caab4f3bc126d20bd709c0002a175d62208ebe745be37a826a41",
|
||||
"sha256:5885a4ceb6dde34271bb0adafa4a248a7f589c89821e9da3110c39f92f41e21b",
|
||||
"sha256:59e71912c7fc78d08a567ee65656123878f49ca1b5672e660ea70bf8dfbebf8f",
|
||||
"sha256:793dcd9d42035746fc7637df4336f7581df19d33c5c5253cf988c99d8e93a8ba",
|
||||
"sha256:8593c9baf1f0f273afa22f5b45508b76adc7b8e94e17e7d98fbe1e3cd5812af2",
|
||||
"sha256:8938f3a10f45019b502020ba9567b97b6ecc8c76b664b421705c5406d4f92fe8",
|
||||
"sha256:8dbf83a4611c591b5de65069b6fd4dd3889200ed270cd2f7f5ac765d3842889f",
|
||||
"sha256:8f1e6d9c70d45a960d3f3d781ea62b167fdf2e0e1f6bb282b96feea653adb923",
|
||||
"sha256:96b5b1f1079e48f56bfccf103bcf44d48b9eb5163f1ea523fad580f15d3fe5e0",
|
||||
"sha256:97c0b001ff15b8e8882995fc07ac0a08c8baf8b13c1145f3f12e0587bbb0e335",
|
||||
"sha256:9a175da2a7320e18fc3ee1d147639a2b3a8f037e508c96aa2da160294eb50e17",
|
||||
"sha256:9fadd15f9fcfd7b16d9cccce9f5e6ec6f9b8df860633ad9aa62c2b14c259560f",
|
||||
"sha256:a290b7921c1c05787b953e5854d394e887df40696f21381cc33c4e2179bf50ac",
|
||||
"sha256:a30b646fbdd5bc52f506e149fa4fbdef82432baf6b81774e61ec4e3b43b9cbde",
|
||||
"sha256:a6fff0f08bc5ffd0d78db821971472b4adc2ee876b86f743e46d634fb8e3c22f",
|
||||
"sha256:a7e1bb36b4e57a2d304322021b35d4e4a25fa0d501ba56e8e51efaebf4480556",
|
||||
"sha256:a8785791c2120af114ea7a06137f7778632e568a5aa2bbfc3b46c573b702af74",
|
||||
"sha256:ae088eb1cbdad8206931b1bf3f11dee644e038a9300be84d3e705e29356e5b1d",
|
||||
"sha256:b18df11efa615b79b9ecc13035a712957ff6283f7b244e57684e1c092869f541",
|
||||
"sha256:b8f7cd942dda3795fc9eadf303cc53a422ac057e3b70c2ad6d4276ec6a83a541",
|
||||
"sha256:bc904aa96105d73357de03de76336b1e3db28e2b12067d36625fd9646ab043fd",
|
||||
"sha256:bcaf18e46668057051a312c714a4548b81f7e8fb3454116ad97be7562d2a99e4",
|
||||
"sha256:bf437a04b9790d3c9cd5b48e9ce9aa84229040e3ae7d6c670a55118906113c5a",
|
||||
"sha256:c1ba6e63b831112b9484ff5905370d89e43d4316bac76d403031f60d61597466",
|
||||
"sha256:c4b63888bef2928d0eca12cbce0760cfb696acb4fe226eb55178b6a2a039328a",
|
||||
"sha256:c685fc17d6f4f1a3833e9dac27d0b931f7ccb52be6c30d269374203c7d0204a2",
|
||||
"sha256:cda63459eb20652b22e038729a8f5063862c189a3963cb042a764b753172f75e",
|
||||
"sha256:d43d406a4d73aa7f855fa44fa77ff47e739b565b2af3844600cdc016d01e46b9",
|
||||
"sha256:d564142a03d3bc8913499a458e931b52ddfe952f69b6cd4b24d810fd2959044a",
|
||||
"sha256:d6b4af31fb49a2ae8de1cd505fa66c403bfcc5066e845ac19d8904dcfc9d40da",
|
||||
"sha256:db8141856dc9be0917413df7200f53accf1d84c8b156868e6af058a1ea8e903a",
|
||||
"sha256:de06e7585abe88c6d38c1b73ce4c3cb4c1a79fbb0da0d0f8e8689ef5729ec60d",
|
||||
"sha256:e06abac1a4aec1ff989131e43ca917fc7bd296f34bf0cfe86cbf74343b21566d",
|
||||
"sha256:e645c73cbfc4577d93747d3f793115acf6f907a7eb9208fa807fdcf2da1964a4",
|
||||
"sha256:e907db8bdd0ad1253a33c20fdc5f0f6209d271114a9c6f1fcdf96617343f7ca0",
|
||||
"sha256:f2569682d6ea9628da8d6ba38579a48b1e53081226ec7a6c82b5024b3ce5009f",
|
||||
"sha256:f6a4bf5bdee93f6817797beba7086292c2ebde6df0d5822e0c33f8b05415c339",
|
||||
"sha256:f9071e197faa24837b967bc9aa0b9ef961f805a75f1ee3ea1f3367f55cd46c3c",
|
||||
"sha256:fb85b7a7a4b204bd59d6d0b0c8d87d9ffa820da225e691dfaffc3137dc05b5f6",
|
||||
"sha256:fee283cd36c3f14422d9c1b51da24ddbb5e1eed89ad2480f6a9f115df38b5df8"
|
||||
],
|
||||
"index": "pypi",
|
||||
"version": "==7.0.0"
|
||||
}
|
||||
}
|
||||
}
|
||||
8
config.example.yml
Normal file
8
config.example.yml
Normal file
@@ -0,0 +1,8 @@
|
||||
crystal_pol:
|
||||
mem: 42
|
||||
n_procs: 20
|
||||
level: "b3lyp/aug-cc-pVDZ"
|
||||
pop: "chelpg"
|
||||
mult: [0, 1]
|
||||
n_atoms: 18
|
||||
comment: "DC-MBI UAEnvolvida"
|
||||
@@ -1,10 +1,10 @@
|
||||
%mem=42GB
|
||||
%Nprocs=20
|
||||
#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm CHARGE
|
||||
#p ${LEVEL} POP=${POP} density=current NoSymm (CHARGE - A partir do segundo)
|
||||
|
||||
DC-MBI UAEnvolvida passo 1
|
||||
${COMMENTARY} passo 1
|
||||
|
||||
0 1
|
||||
${MULT}
|
||||
Cl 0.529511 -1.626652 1.247344
|
||||
Cl 0.362927 -1.511555 4.375374
|
||||
N 3.703161 2.470259 1.679277
|
||||
@@ -24,7 +24,6 @@ H 5.682386 4.106863 3.538439
|
||||
H 4.594603 5.044583 2.908321
|
||||
H 5.565634 4.235948 1.980819
|
||||
|
||||
|
||||
Cl -13.708489 -7.313252 -9.150656
|
||||
Cl -13.875073 -7.198155 -6.022626
|
||||
N -10.534839 -3.216341 -8.718723
|
||||
1944
crystal.xyz
Normal file
1944
crystal.xyz
Normal file
File diff suppressed because it is too large
Load Diff
0
crystalpol/__init__.py
Normal file
0
crystalpol/__init__.py
Normal file
62
crystalpol/__main__.py
Normal file
62
crystalpol/__main__.py
Normal file
@@ -0,0 +1,62 @@
|
||||
from crystalpol.polarization import Polarization
|
||||
from crystalpol.shared.config import Config
|
||||
|
||||
from yaml.loader import SafeLoader
|
||||
import yaml
|
||||
|
||||
import setproctitle
|
||||
import argparse
|
||||
import os
|
||||
|
||||
|
||||
__VERSION = "v0.0.1"
|
||||
os.nice(+19)
|
||||
setproctitle.setproctitle("crystalpol-{}".format(__VERSION))
|
||||
|
||||
|
||||
def main():
|
||||
"""
|
||||
Read and store the arguments passed to the program
|
||||
and set the usage and help messages.
|
||||
"""
|
||||
|
||||
parser = argparse.ArgumentParser(prog="CrystalPol")
|
||||
parser.add_argument(
|
||||
"-v", "--version", action="version", version=f"crystalpol-{__VERSION}"
|
||||
)
|
||||
parser.add_argument(
|
||||
"-c", "--config",
|
||||
dest="config",
|
||||
default="config.yml",
|
||||
metavar="INFILE",
|
||||
help="Config file of crystalpol [default = config.yml]"
|
||||
)
|
||||
parser.add_argument(
|
||||
"-i", "--input",
|
||||
dest="infile",
|
||||
default="crystal.xyz",
|
||||
metavar="INFILE",
|
||||
help="Input file of crystalpol [default = crystal.xyz]"
|
||||
)
|
||||
parser.add_argument(
|
||||
"-o", "--output",
|
||||
dest="outfile",
|
||||
default="run.log",
|
||||
metavar="OUTFILE",
|
||||
help="Output file of crystalpol [default = run.log]"
|
||||
)
|
||||
args = parser.parse_args()
|
||||
|
||||
try:
|
||||
with open(args.config) as file:
|
||||
data = yaml.load(file, Loader=SafeLoader)
|
||||
config = Config(**data.get('crystal_pol'))
|
||||
except IOError:
|
||||
raise RuntimeError('Invalid or Missing Config File.')
|
||||
|
||||
pol = Polarization(args.infile, args.outfile, config)
|
||||
pol.run()
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
114
crystalpol/gaussian.py
Normal file
114
crystalpol/gaussian.py
Normal file
@@ -0,0 +1,114 @@
|
||||
from crystalpol.shared.utils.ptable import atom_symbol
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.config import Config
|
||||
|
||||
from pathlib import Path, PosixPath
|
||||
from typing import TextIO
|
||||
import subprocess
|
||||
import textwrap
|
||||
import shutil
|
||||
import os
|
||||
|
||||
|
||||
class Gaussian:
|
||||
__slots__ = ('qmprog', 'config', 'keywords')
|
||||
|
||||
def __init__(self, config: Config) -> None:
|
||||
self.qmprog = "g16"
|
||||
self.config = config
|
||||
|
||||
self.check_keyword()
|
||||
|
||||
def check_keyword(self):
|
||||
if self.config.pop not in ["chelpg", "mk", "nbo"]:
|
||||
self.config.pop = "chelpg"
|
||||
|
||||
def run(self, cycle: int, crystal: Crystal) -> None:
|
||||
|
||||
file = Path("simfiles", f"crystal-{str(cycle).zfill(2)}.gjf")
|
||||
|
||||
self.make_gaussian_input(cycle, file, crystal)
|
||||
|
||||
if shutil.which("bash") is not None:
|
||||
exit_status = subprocess.call(
|
||||
[
|
||||
"bash",
|
||||
"-c",
|
||||
"exec -a {}-step{} {} {}".format(
|
||||
self.qmprog, cycle, self.qmprog, file.name
|
||||
),
|
||||
]
|
||||
)
|
||||
else:
|
||||
exit_status = subprocess.call([self.qmprog, file.name])
|
||||
|
||||
if exit_status != 0:
|
||||
raise RuntimeError("Gaussian process did not exit properly")
|
||||
|
||||
return self.read_charges_from_gaussian_output()
|
||||
|
||||
def create_simulation_dir(self):
|
||||
if not os.path.exists(self.config.simulation_dir):
|
||||
os.makedirs(self.config.simulation_dir)
|
||||
else:
|
||||
raise RuntimeError(
|
||||
f"Simulation directory '{self.config.simulation_dir}' already exists. "
|
||||
f"Please remove it before proceeding."
|
||||
)
|
||||
|
||||
def make_gaussian_input(self, cycle: int, file: PosixPath, crystal: Crystal) -> str:
|
||||
|
||||
with open(file, 'w+') as fh:
|
||||
|
||||
fh.write(f"%Mem={self.config.mem}MB\n")
|
||||
|
||||
fh.write(f"%Nprocs={self.config.n_procs}\n")
|
||||
|
||||
kwords_line = f"#P {self.config.level} " \
|
||||
f"Pop = {self.config.pop} " \
|
||||
f"Density = Current " \
|
||||
f"NoSymm "
|
||||
|
||||
if cycle > 1:
|
||||
kwords_line += f"charge"
|
||||
|
||||
fh.write(textwrap.fill(kwords_line, 90))
|
||||
fh.write("\n")
|
||||
|
||||
fh.write(f"\n{self.config.comment} - Cycle number {cycle}\n")
|
||||
fh.write("\n")
|
||||
fh.write(f"{self.config.mult[0]}, {self.config.mult[1]}\n")
|
||||
|
||||
for atom in crystal[0][0]:
|
||||
symbol = atom_symbol[atom.na]
|
||||
fh.write(
|
||||
f"{symbol:<2s} "
|
||||
f"{atom.rx:>10.5f} "
|
||||
f"{atom.ry:>10.5f} "
|
||||
f"{atom.rz:>10.5f}\n"
|
||||
)
|
||||
|
||||
if cycle > 1:
|
||||
self.make_gaussian_charges(fh, crystal)
|
||||
|
||||
fh.seek(0)
|
||||
return fh.read()
|
||||
|
||||
def make_gaussian_charges(self, fh: TextIO, crystal: Crystal) -> None:
|
||||
|
||||
fh.write("\n")
|
||||
|
||||
for index_cell, cell in enumerate(crystal):
|
||||
for index_mol, molecule in enumerate(cell):
|
||||
if (index_cell == 0 and index_mol != 0) or (index_cell != 0):
|
||||
for atom in molecule:
|
||||
symbol = atom_symbol[atom.na]
|
||||
fh.write(
|
||||
f"{symbol:<2s} "
|
||||
f"{atom.rx:>10.5f} "
|
||||
f"{atom.ry:>10.5f} "
|
||||
f"{atom.rz:>10.5f}\n"
|
||||
)
|
||||
|
||||
def read_charges_from_gaussian_output(self) -> None:
|
||||
pass
|
||||
74
crystalpol/polarization.py
Normal file
74
crystalpol/polarization.py
Normal file
@@ -0,0 +1,74 @@
|
||||
import os
|
||||
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.config import Config
|
||||
from crystalpol.gaussian import Gaussian
|
||||
|
||||
from typing import List
|
||||
|
||||
|
||||
class Polarization:
|
||||
__slots__ = ('geom_file', 'outfile', 'config', 'gaussian', 'crystal')
|
||||
|
||||
def __init__(self, geom_file: str, outfile: str, config: Config) -> None:
|
||||
self.crystal = None
|
||||
|
||||
self.geom_file = geom_file
|
||||
self.outfile = outfile
|
||||
self.config = config
|
||||
|
||||
self.gaussian = Gaussian(config)
|
||||
|
||||
def run(self):
|
||||
|
||||
self.read_crystal()
|
||||
|
||||
self.gaussian.run(1, self.crystal)
|
||||
|
||||
def read_crystal(self) -> None:
|
||||
with open(self.geom_file, 'r') as geom_file:
|
||||
lines = geom_file.readlines()
|
||||
|
||||
molecules = self._get_molecules_from_lines(lines)
|
||||
structure = self._get_crystal_structure(molecules[0])
|
||||
|
||||
self.crystal = Crystal([structure])
|
||||
for molecule in molecules:
|
||||
self.crystal.add_cell([molecule])
|
||||
|
||||
def _get_molecules_from_lines(self, lines: List[str]) -> List[Molecule]:
|
||||
if (len(lines) % self.config.n_atoms) == 0:
|
||||
molecules: List[Molecule] = []
|
||||
|
||||
for index, molecule in enumerate(split(lines, self.config.n_atoms)):
|
||||
mol = Molecule(f"Molecule-{index}")
|
||||
for atom_line in molecule:
|
||||
symbol, rx, ry, rz = tuple(atom_line.split())
|
||||
mol.add_atom(
|
||||
Atom(
|
||||
rx, ry, rz,
|
||||
symbol=symbol.ljust(2),
|
||||
)
|
||||
)
|
||||
molecules.append(mol)
|
||||
|
||||
return molecules
|
||||
|
||||
else:
|
||||
raise RuntimeError(
|
||||
"Invalid Geom File, the number of atoms doesn't match the number of lines."
|
||||
)
|
||||
|
||||
@staticmethod
|
||||
def _get_crystal_structure(molecule: Molecule) -> List[str]:
|
||||
structure: List[str] = []
|
||||
for atom in molecule:
|
||||
structure.append(atom.symbol)
|
||||
return structure
|
||||
|
||||
|
||||
def split(array: List, partitions: int):
|
||||
for i in range(0, len(array), partitions):
|
||||
yield array[i: i + partitions]
|
||||
0
crystalpol/shared/__init__.py
Normal file
0
crystalpol/shared/__init__.py
Normal file
1
crystalpol/shared/config/__init__.py
Normal file
1
crystalpol/shared/config/__init__.py
Normal file
@@ -0,0 +1 @@
|
||||
from .config import Config
|
||||
42
crystalpol/shared/config/config.py
Normal file
42
crystalpol/shared/config/config.py
Normal file
@@ -0,0 +1,42 @@
|
||||
from dataclasses import dataclass, field, fields
|
||||
|
||||
|
||||
@dataclass
|
||||
class Config:
|
||||
|
||||
mem: int
|
||||
level: str
|
||||
n_atoms: int
|
||||
|
||||
n_procs: int = 1
|
||||
pop: str = "chelpg"
|
||||
comment: str = "crystalpol"
|
||||
simulation_dir = "simfiles"
|
||||
mult: list = \
|
||||
field(default_factory=lambda: [0, 1])
|
||||
|
||||
def __post_init__(self):
|
||||
for field in fields(self):
|
||||
value = getattr(self, field.name)
|
||||
if not isinstance(value, field.type):
|
||||
raise ValueError(
|
||||
f'Expected {field.name} to be {field.type}, '
|
||||
f'got {repr(value)}'
|
||||
)
|
||||
|
||||
if self.mem is None or self.mem <= 0:
|
||||
raise ValueError(
|
||||
f'Invalid value for mem: {self.mem},'
|
||||
f'Memory must be a integer greater than 0.'
|
||||
)
|
||||
|
||||
if self.level is None:
|
||||
raise ValueError(
|
||||
f'Invalid value for level. Level must not be none.'
|
||||
)
|
||||
|
||||
if self.n_atoms is None or self.n_atoms <= 0:
|
||||
raise ValueError(
|
||||
f'Invalid value for n_atoms: {self.mem},'
|
||||
f'Number of Atoms must be a integer greater than 0.'
|
||||
)
|
||||
0
crystalpol/shared/system/__init__.py
Normal file
0
crystalpol/shared/system/__init__.py
Normal file
46
crystalpol/shared/system/atom.py
Normal file
46
crystalpol/shared/system/atom.py
Normal file
@@ -0,0 +1,46 @@
|
||||
from crystalpol.shared.utils.ptable import atom_mass, atom_symbol
|
||||
|
||||
|
||||
class Atom:
|
||||
"""
|
||||
Atom class declaration. This class is used throughout the DicePlayer program to represent atoms.
|
||||
Attributes:
|
||||
na (int): Atomic number of the represented atom.
|
||||
symbol (str): Atomic symbol of the represented atom.
|
||||
rx (float): x cartesian coordinates of the represented atom.
|
||||
ry (float): y cartesian coordinates of the represented atom.
|
||||
rz (float): z cartesian coordinates of the represented atom.
|
||||
"""
|
||||
|
||||
def __init__(
|
||||
self,
|
||||
rx: float,
|
||||
ry: float,
|
||||
rz: float,
|
||||
na: int = None,
|
||||
symbol: str = None,
|
||||
|
||||
) -> None:
|
||||
"""
|
||||
The constructor function __init__ is used to create new instances of the Atom class.
|
||||
Args:
|
||||
na (int): Atomic number of the represented atom.
|
||||
symbol (str): Atomic symbol of the represented atom.
|
||||
rx (float): x cartesian coordinates of the represented atom.
|
||||
ry (float): y cartesian coordinates of the represented atom.
|
||||
rz (float): z cartesian coordinates of the represented atom.
|
||||
"""
|
||||
|
||||
if na is not None:
|
||||
self.na = na
|
||||
self.symbol = atom_symbol[self.na]
|
||||
|
||||
if symbol is not None and symbol in atom_symbol:
|
||||
self.symbol = symbol
|
||||
self.na = atom_symbol.index(self.symbol)
|
||||
|
||||
self.rx = rx
|
||||
self.ry = ry
|
||||
self.rz = rz
|
||||
self.chg = None
|
||||
self.mass = atom_mass[self.na]
|
||||
43
crystalpol/shared/system/crystal.py
Normal file
43
crystalpol/shared/system/crystal.py
Normal file
@@ -0,0 +1,43 @@
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
|
||||
from typing import List
|
||||
|
||||
|
||||
class Crystal:
|
||||
"""
|
||||
This class represents a crystal, it will be organized in a list structure.
|
||||
Each element is a unitary cell in the crystal. And this unitary cell will have
|
||||
Molecules in it.
|
||||
"""
|
||||
|
||||
def __init__(self, structure: List[List[str]]):
|
||||
self.structure = structure
|
||||
|
||||
self.cells = []
|
||||
|
||||
def __iter__(self):
|
||||
for cell in self.cells:
|
||||
yield cell
|
||||
|
||||
def __len__(self):
|
||||
return len(self.cells)
|
||||
|
||||
def __getitem__(self, index):
|
||||
return self.cells[index]
|
||||
|
||||
def add_cell(self, cell: List[Molecule]) -> None:
|
||||
valid = self._is_valid_cell(cell)
|
||||
if not valid:
|
||||
raise ValueError(
|
||||
"This cell does not obey the declared format for this Crystal."
|
||||
)
|
||||
else:
|
||||
self.cells.append(cell)
|
||||
|
||||
def _is_valid_cell(self, cell: List[Molecule]) -> bool:
|
||||
if len(cell) == len(self.structure):
|
||||
for i, molecule in enumerate(cell):
|
||||
if len(molecule.atoms) == len(self.structure[i]) \
|
||||
and all(atom.symbol == self.structure[i][j] for j, atom in enumerate(molecule.atoms)):
|
||||
return True
|
||||
return False
|
||||
88
crystalpol/shared/system/molecule.py
Normal file
88
crystalpol/shared/system/molecule.py
Normal file
@@ -0,0 +1,88 @@
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.utils.ptable import atom_symbol
|
||||
|
||||
from typing import Final, List, TextIO
|
||||
import math
|
||||
|
||||
|
||||
""" Constants of unit conversion """
|
||||
BOHR2ANG: Final[float] = 0.52917721092
|
||||
ANG2BOHR: Final[float] = 1 / BOHR2ANG
|
||||
|
||||
|
||||
class Molecule:
|
||||
"""
|
||||
Molecule class declaration. This class is used throughout the DicePlayer program to represent molecules.
|
||||
|
||||
Atributes:
|
||||
molname (str): The name of the represented molecule
|
||||
atom (List[Atom]): List of atoms of the represented molecule
|
||||
position (NDArray[Any, Any]): The position relative to the internal atoms of the represented molecule
|
||||
energy (NDArray[Any, Any]): The energy of the represented molecule
|
||||
gradient (NDArray[Any, Any]): The first derivative of the energy relative to the position
|
||||
hessian (NDArray[Any, Any]): The second derivative of the energy relative to the position
|
||||
total_mass (int): The total mass of the molecule
|
||||
com (NDArray[Any, Any]): The center of mass of the molecule
|
||||
"""
|
||||
|
||||
__slots__ = (
|
||||
'mol_name',
|
||||
'atoms',
|
||||
'position',
|
||||
'energy',
|
||||
'gradient',
|
||||
'hessian',
|
||||
'total_mass',
|
||||
'com'
|
||||
)
|
||||
|
||||
def __init__(self, mol_name: str) -> None:
|
||||
"""
|
||||
The constructor function __init__ is used to create new instances of the Molecule class.
|
||||
|
||||
Args:
|
||||
mol_name (str): Molecule name
|
||||
"""
|
||||
self.mol_name: str = mol_name
|
||||
|
||||
self.atoms: List[Atom] = []
|
||||
|
||||
def __iter__(self):
|
||||
for atom in self.atoms:
|
||||
yield atom
|
||||
|
||||
def add_atom(self, a: Atom) -> None:
|
||||
"""
|
||||
Adds Atom instance to the molecule.
|
||||
|
||||
Args:
|
||||
a (Atom): Atom instance to be added to atom list.
|
||||
"""
|
||||
|
||||
self.atoms.append(a)
|
||||
|
||||
def update_charges(self, charges: List[float]) -> None:
|
||||
|
||||
if len(charges) != len(self.atoms):
|
||||
raise ValueError(
|
||||
f"The number of charges ({len(charges)}) does not match the number of atoms ({len(self.atoms)})"
|
||||
)
|
||||
|
||||
for i, atom in enumerate(self.atoms):
|
||||
atom.chg = charges[i]
|
||||
|
||||
def print_mol_info(self, fh: TextIO) -> None:
|
||||
"""
|
||||
Prints the Molecule information into a Output File
|
||||
|
||||
Args:
|
||||
fh (TextIO): Output File
|
||||
"""
|
||||
|
||||
fh.write("-"*80)
|
||||
fh.write(f"Molecule Name: {self.mol_name}\n")
|
||||
|
||||
fh.write("\n")
|
||||
|
||||
for atom in self.atoms:
|
||||
fh.write(f"{atom_symbol[atom.na]} r: [{atom.rx}, {atom.ry}, {atom.rz}] charge: {atom.chg}")
|
||||
0
crystalpol/shared/utils/__init__.py
Normal file
0
crystalpol/shared/utils/__init__.py
Normal file
34
crystalpol/shared/utils/ptable.py
Normal file
34
crystalpol/shared/utils/ptable.py
Normal file
@@ -0,0 +1,34 @@
|
||||
# Tuple of atom symbols
|
||||
atom_symbol = ("00",
|
||||
|
||||
"H ", "He",
|
||||
"Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne",
|
||||
"Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar",
|
||||
"K ", "Ca", "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br",
|
||||
"Kr",
|
||||
"Rb", "Sr", "Y ", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I ",
|
||||
"Xe",
|
||||
"Cs", "Ba",
|
||||
"La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu",
|
||||
"Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Ti", "Pb", "Bi", "Po", "At", "Rn",
|
||||
"Fr", "Ra",
|
||||
"Ac", "Th", "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr")
|
||||
|
||||
# Tuple of atom masses
|
||||
atom_mass = (0.0,
|
||||
|
||||
1.0079, 4.0026,
|
||||
6.9410, 9.0122, 10.811, 12.011, 14.007, 15.999, 18.998, 20.180,
|
||||
22.990, 24.305, 26.982, 28.086, 30.974, 32.065, 35.453, 39.948,
|
||||
39.098, 40.078, 44.956, 47.867, 50.942, 51.996, 54.938, 55.845, 58.933, 58.693, 63.546, 65.409, 69.723,
|
||||
72.640, 74.922, 78.960, 79.904, 83.798,
|
||||
85.468, 87.620, 88.906, 91.224, 92.906, 95.940, 98.000, 101.07, 102.91, 106.42, 107.87, 112.41, 114.82,
|
||||
118.71, 121.76, 127.60, 126.90, 131.29,
|
||||
132.91, 137.33,
|
||||
138.91, 140.12, 140.91, 144.24, 145.00, 150.36, 151.96, 157.25, 158.93, 162.50, 164.93, 167.26, 168.93,
|
||||
173.04, 174.97,
|
||||
178.49, 180.95, 183.84, 186.21, 190.23, 192.22, 195.08, 196.97, 200.59, 204.38, 207.20, 208.98, 209.00,
|
||||
210.00, 222.00,
|
||||
223.00, 226.00,
|
||||
227.00, 232.04, 231.04, 238.03, 237.00, 244.00, 243.00, 247.00, 247.00, 251.00, 252.00, 257.00, 258.00,
|
||||
259.00, 262.00)
|
||||
0
tests/__init__.py
Normal file
0
tests/__init__.py
Normal file
0
tests/shared/__init__.py
Normal file
0
tests/shared/__init__.py
Normal file
0
tests/shared/config/__init__.py
Normal file
0
tests/shared/config/__init__.py
Normal file
21
tests/shared/config/test_config.py
Normal file
21
tests/shared/config/test_config.py
Normal file
@@ -0,0 +1,21 @@
|
||||
from crystalpol.shared.config import Config
|
||||
|
||||
import unittest
|
||||
|
||||
|
||||
class TestConfig(unittest.TestCase):
|
||||
def test_class_instantiation(self):
|
||||
config = Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
self.assertIsInstance(config, Config)
|
||||
|
||||
def test_config_raises_exception(self):
|
||||
with self.assertRaises(ValueError):
|
||||
Config(
|
||||
mem="1",
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
0
tests/shared/system/__init__.py
Normal file
0
tests/shared/system/__init__.py
Normal file
19
tests/shared/system/test_atom.py
Normal file
19
tests/shared/system/test_atom.py
Normal file
@@ -0,0 +1,19 @@
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
|
||||
import unittest
|
||||
|
||||
|
||||
class TestAtom(unittest.TestCase):
|
||||
def test_atom_instantiation(self):
|
||||
atom = Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
|
||||
self.assertIsInstance(atom, Atom)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
unittest.main()
|
||||
102
tests/shared/system/test_crystal.py
Normal file
102
tests/shared/system/test_crystal.py
Normal file
@@ -0,0 +1,102 @@
|
||||
import unittest
|
||||
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
|
||||
|
||||
class TestCrystal(unittest.TestCase):
|
||||
def test_class_instantiation(self):
|
||||
# Note that this is not a valid crystal
|
||||
crystal_structure = [
|
||||
['H']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
self.assertIsInstance(crystal, Crystal)
|
||||
|
||||
def test_is_valid_cell(self):
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
molecule = Molecule("TESTE")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
self.assertTrue(crystal._is_valid_cell([molecule]))
|
||||
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
self.assertFalse(crystal._is_valid_cell([molecule]))
|
||||
|
||||
def test_add_cell(self):
|
||||
# Note that this is not a valid crystal
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
molecule = Molecule("TESTE")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
crystal.add_cell([molecule])
|
||||
|
||||
self.assertIsInstance(crystal, Crystal)
|
||||
|
||||
def test_add_cell_raises_exception(self):
|
||||
# Note that this is not a valid crystal
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
molecule = Molecule("TESTE")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
crystal.add_cell([molecule])
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
unittest.main()
|
||||
87
tests/shared/system/test_molecule.py
Normal file
87
tests/shared/system/test_molecule.py
Normal file
@@ -0,0 +1,87 @@
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
|
||||
import io
|
||||
|
||||
import unittest
|
||||
|
||||
|
||||
class TestMolecule(unittest.TestCase):
|
||||
def test_class_instantiation(self):
|
||||
molecule = Molecule("TEST")
|
||||
|
||||
self.assertEqual(molecule.mol_name, "TEST")
|
||||
self.assertIsInstance(molecule, Molecule)
|
||||
|
||||
def test_add_atom(self):
|
||||
molecule = Molecule("TEST")
|
||||
|
||||
atom = Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
|
||||
molecule.add_atom(atom)
|
||||
|
||||
self.assertEqual(len(molecule.atoms), 1)
|
||||
self.assertEqual(molecule.atoms[0], atom)
|
||||
|
||||
def test_update_charges(self):
|
||||
molecule = Molecule("TEST")
|
||||
|
||||
atom = Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
|
||||
molecule.add_atom(atom)
|
||||
|
||||
molecule.update_charges([1])
|
||||
|
||||
self.assertEqual(molecule.atoms[-1].chg, 1)
|
||||
|
||||
def test_update_charges_raises_exception(self):
|
||||
molecule = Molecule("TEST")
|
||||
|
||||
atom = Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
|
||||
molecule.add_atom(atom)
|
||||
|
||||
with self.assertRaises(ValueError):
|
||||
molecule.update_charges([1, 1])
|
||||
|
||||
def test_print_mol_info(self):
|
||||
molecule = Molecule("TEST")
|
||||
|
||||
atom = Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
|
||||
molecule.add_atom(atom)
|
||||
|
||||
with io.StringIO() as file:
|
||||
molecule.print_mol_info(file)
|
||||
|
||||
file.seek(0)
|
||||
info_string = file.read()
|
||||
|
||||
self.assertIsNotNone(info_string)
|
||||
self.assertTrue(len(info_string) > 0)
|
||||
self.assertTrue("Molecule Name: TEST" in info_string)
|
||||
self.assertTrue("H r: [0, 0, 0] charge: None" in info_string)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
unittest.main()
|
||||
199
tests/shared/test_gaussian.py
Normal file
199
tests/shared/test_gaussian.py
Normal file
@@ -0,0 +1,199 @@
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
from crystalpol.shared.system.crystal import Crystal
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.config import Config
|
||||
from crystalpol.gaussian import Gaussian
|
||||
|
||||
from io import StringIO
|
||||
|
||||
from unittest import mock, TestCase
|
||||
import unittest
|
||||
|
||||
|
||||
class TestGaussian(TestCase):
|
||||
|
||||
def test_class_instantiation(self):
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
|
||||
self.assertIsInstance(gaussian, Gaussian)
|
||||
|
||||
def test_check_keyword(self):
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10,
|
||||
pop="lorota"
|
||||
)
|
||||
)
|
||||
|
||||
self.assertEqual(gaussian.config.pop, "chelpg")
|
||||
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
def test_create_simulation_dir(self, os_mock):
|
||||
os_mock.path.exists.return_value = False
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian.create_simulation_dir()
|
||||
|
||||
self.assertTrue(os_mock.makedirs.called)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.os')
|
||||
def test_create_simulation_dir_raises_exception(self, os_mock):
|
||||
os_mock.path.exists.return_value = True
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
|
||||
with self.assertRaises(RuntimeError):
|
||||
gaussian.create_simulation_dir()
|
||||
|
||||
@mock.patch('crystalpol.gaussian.open')
|
||||
def test_make_gaussian_input_cycle_1(self, open_mock):
|
||||
|
||||
open_mock.return_value = StringIO()
|
||||
|
||||
crystal = self.create_crystal()
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian_input = gaussian.make_gaussian_input(1, crystal)
|
||||
expected_output = """\
|
||||
%Mem=1MB
|
||||
%Nprocs=1
|
||||
#P b3lyp/aug-cc-pVDZ Pop = chelpg Density = Current NoSymm
|
||||
|
||||
crystalpol - Cycle number 1
|
||||
|
||||
0, 1
|
||||
H 0.00000 0.00000 0.00000
|
||||
"""
|
||||
self.assertEqual(gaussian_input, expected_output)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.open')
|
||||
def test_make_gaussian_input_cycle_2(self, open_mock):
|
||||
|
||||
open_mock.return_value = StringIO()
|
||||
|
||||
crystal = self.create_crystal()
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian_input = gaussian.make_gaussian_input(2, "test", crystal)
|
||||
expected_output = """\
|
||||
%Mem=1MB
|
||||
%Nprocs=1
|
||||
#P b3lyp/aug-cc-pVDZ Pop = chelpg Density = Current NoSymm charge
|
||||
|
||||
crystalpol - Cycle number 2
|
||||
|
||||
0, 1
|
||||
H 0.00000 0.00000 0.00000
|
||||
|
||||
H 0.00000 0.00000 0.00000
|
||||
"""
|
||||
self.assertEqual(gaussian_input, expected_output)
|
||||
|
||||
def test_make_gaussian_charges(self):
|
||||
|
||||
file = StringIO()
|
||||
crystal = self.create_crystal()
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian.make_gaussian_charges(file, crystal)
|
||||
file.seek(0)
|
||||
|
||||
charges_string = file.read()
|
||||
expected_charges = '\nH 0.00000 0.00000 0.00000\n'
|
||||
|
||||
self.assertEqual(charges_string, expected_charges)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=0)
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.make_gaussian_input')
|
||||
def test_run(self, subprocess_call_mock, make_gaussian_input_mock):
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
gaussian.run(1, self.create_crystal())
|
||||
|
||||
self.assertTrue(subprocess_call_mock.called)
|
||||
|
||||
@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=1)
|
||||
@mock.patch('crystalpol.gaussian.Gaussian.make_gaussian_input')
|
||||
def test_run_raises_exception(self, subprocess_call_mock, make_gaussian_input_mock):
|
||||
|
||||
gaussian = Gaussian(
|
||||
Config(
|
||||
mem=1,
|
||||
level="b3lyp/aug-cc-pVDZ",
|
||||
n_atoms=10
|
||||
)
|
||||
)
|
||||
|
||||
with self.assertRaises(RuntimeError):
|
||||
gaussian.run(1, self.create_crystal())
|
||||
|
||||
@staticmethod
|
||||
def create_crystal():
|
||||
|
||||
crystal_structure = [
|
||||
['H ']
|
||||
]
|
||||
|
||||
crystal = Crystal(crystal_structure)
|
||||
|
||||
molecule = Molecule("TESTE")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
crystal.add_cell([molecule])
|
||||
crystal.add_cell([molecule])
|
||||
|
||||
return crystal
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
unittest.main()
|
||||
101
tests/test_polarization.py
Normal file
101
tests/test_polarization.py
Normal file
@@ -0,0 +1,101 @@
|
||||
from crystalpol.polarization import Polarization
|
||||
from crystalpol.shared.config import Config
|
||||
from crystalpol.shared.system.atom import Atom
|
||||
from crystalpol.shared.system.molecule import Molecule
|
||||
|
||||
from unittest import TestCase, mock
|
||||
import unittest
|
||||
|
||||
|
||||
GEOM_DATA = """\
|
||||
Cl 0.529511 -1.626652 1.247344
|
||||
N 3.703161 2.470259 1.679277
|
||||
Cl 0.362927 -1.511555 4.375374
|
||||
N 3.582138 2.531106 3.906529
|
||||
"""
|
||||
|
||||
|
||||
class TestPolarization(TestCase):
|
||||
|
||||
def setUp(self):
|
||||
self.config = Config(
|
||||
mem=42,
|
||||
n_atoms=2,
|
||||
level="b3lyp/aug-cc-pVDZ"
|
||||
)
|
||||
|
||||
def test_class_instantiation(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
self.assertIsInstance(pol, Polarization)
|
||||
|
||||
def test_get_molecules_from_lines(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
lines = [
|
||||
"Cl 0.529511 -1.626652 1.247344",
|
||||
"N 3.703161 2.470259 1.679277",
|
||||
"Cl 0.362927 -1.511555 4.375374",
|
||||
"N 3.582138 2.531106 3.906529",
|
||||
]
|
||||
|
||||
molecules = pol._get_molecules_from_lines(lines)
|
||||
|
||||
self.assertIsNotNone(molecules)
|
||||
self.assertTrue(any(atom.symbol == "Cl" for atom in molecules[0]))
|
||||
self.assertTrue(any(atom.symbol == "N " for atom in molecules[1]))
|
||||
|
||||
def test_get_molecules_from_lines_raises_exception(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
lines = [
|
||||
"Cl 0.529511 -1.626652 1.247344",
|
||||
"N 3.703161 2.470259 1.679277",
|
||||
"Cl 0.362927 -1.511555 4.375374",
|
||||
"N 3.582138 2.531106 3.906529",
|
||||
"N 3.582138 2.531106 3.906529",
|
||||
]
|
||||
|
||||
with self.assertRaises(RuntimeError):
|
||||
pol._get_molecules_from_lines(lines)
|
||||
|
||||
def test_get_crystal_structure(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
molecule = Molecule("TEST")
|
||||
molecule.add_atom(
|
||||
Atom(
|
||||
na=1,
|
||||
rx=0,
|
||||
ry=0,
|
||||
rz=0,
|
||||
)
|
||||
)
|
||||
|
||||
structure = pol._get_crystal_structure(molecule)
|
||||
self.assertEqual(structure, ['H '])
|
||||
|
||||
@mock.patch('builtins.open', mock.mock_open(read_data=GEOM_DATA))
|
||||
def test_read_crystal(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
pol.read_crystal()
|
||||
|
||||
self.assertIsNotNone(pol.crystal)
|
||||
self.assertEqual(len(pol.crystal), 2)
|
||||
self.assertEqual(len(pol.crystal[0]), 1)
|
||||
|
||||
|
||||
@mock.patch('builtins.open', mock.mock_open(read_data=GEOM_DATA))
|
||||
def test_run(self):
|
||||
pol = Polarization("geom_file", "outfile", self.config)
|
||||
|
||||
pol.run()
|
||||
|
||||
self.assertIsNotNone(pol.crystal)
|
||||
self.assertEqual(len(pol.crystal), 2)
|
||||
self.assertEqual(len(pol.crystal[0]), 1)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
unittest.main()
|
||||
Reference in New Issue
Block a user