You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
224 lines
11 KiB
224 lines
11 KiB
2 years ago
|
-----------------------------------------------------------
|
||
|
|
| ===================== |
|
||
|
|
| x T B |
|
||
|
|
| ===================== |
|
||
|
|
| S. Grimme |
|
||
|
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
|
| University of Bonn |
|
||
|
|
| Aditya W. Sakti |
|
||
|
|
| Departemen Kimia |
|
||
|
|
| Universitas Pertamina |
|
||
|
|
-----------------------------------------------------------
|
||
|
|
|
||
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
|
||
|
|
xtb is free software: you can redistribute it and/or modify it under
|
||
|
|
the terms of the GNU Lesser General Public License as published by
|
||
|
|
the Free Software Foundation, either version 3 of the License, or
|
||
|
|
(at your option) any later version.
|
||
|
|
|
||
|
|
xtb is distributed in the hope that it will be useful,
|
||
|
|
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||
|
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||
|
|
GNU Lesser General Public License for more details.
|
||
|
|
|
||
|
|
Cite this work as:
|
||
|
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
|
||
|
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
|
||
|
|
e01493. DOI: 10.1002/wcms.1493
|
||
|
|
|
||
|
|
for GFN2-xTB:
|
||
|
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
|
||
|
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
|
||
|
|
for GFN1-xTB:
|
||
|
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
|
||
|
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
|
||
|
|
for GFN0-xTB:
|
||
|
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
|
||
|
|
DOI: 10.26434/chemrxiv.8326202.v1
|
||
|
|
for GFN-FF:
|
||
|
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
|
||
|
|
DOI: 10.1002/anie.202004239
|
||
|
|
|
||
|
|
for ALPB and GBSA implicit solvation:
|
||
|
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
|
||
|
|
for DFT-D4:
|
||
|
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
|
||
|
|
147, 034112. DOI: 10.1063/1.4993215
|
||
|
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
|
||
|
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
|
||
|
|
DOI: 10.1063/1.5090222
|
||
|
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
|
||
|
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
|
||
|
|
|
||
|
|
for sTDA-xTB:
|
||
|
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
|
||
|
|
DOI: 10.1063/1.4959605
|
||
|
|
|
||
|
|
in the mass-spec context:
|
||
|
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
|
||
|
|
DOI: 10.1039/c7sc00601b
|
||
|
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
|
||
|
|
DOI: 10.1021/acsomega.9b02011
|
||
|
|
|
||
|
|
for metadynamics refer to:
|
||
|
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
|
||
|
|
DOI: 10.1021/acs.jctc.9b00143
|
||
|
|
|
||
|
|
for SPH calculations refer to:
|
||
|
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
|
||
|
|
DOI: 10.1021/acs.jctc.0c01306
|
||
|
|
|
||
|
|
with help from (in alphabetical order)
|
||
|
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
|
||
|
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
|
||
|
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
|
||
|
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
|
||
|
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
|
||
|
|
|
||
|
|
* started run on 2022/08/04 at 09:43:13.535
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| Calculation Setup |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --gfn 1 --acc 1.000000
|
||
|
|
hostname : compute
|
||
|
|
calculation namespace : cmmd
|
||
|
|
coordinate file : cmmd_XTB.xyz
|
||
|
|
number of atoms : 71
|
||
|
|
number of electrons : 200
|
||
|
|
charge : 0
|
||
|
|
spin : 0.0
|
||
|
|
first test random number : 0.11018891849212
|
||
|
|
|
||
|
|
ID Z sym. atoms
|
||
|
|
1 6 C 1-43
|
||
|
|
2 1 H 44-71
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| G F N 1 - x T B |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
Reference 10.1021/acs.jctc.7b00118
|
||
|
|
* Hamiltonian:
|
||
|
|
H0-scaling (s, p, d) 1.850000 2.250000 2.000000
|
||
|
|
zeta-weighting 0.000000
|
||
|
|
* Dispersion:
|
||
|
|
s8 2.400000
|
||
|
|
a1 0.630000
|
||
|
|
a2 5.000000
|
||
|
|
s9 0.000000
|
||
|
|
* Repulsion:
|
||
|
|
kExp 1.500000
|
||
|
|
rExp 1.000000
|
||
|
|
* Coulomb:
|
||
|
|
alpha 2.000000
|
||
|
|
third order atomic
|
||
|
|
anisotropic false
|
||
|
|
* Halogen bond correction:
|
||
|
|
rad-scale 1.300000
|
||
|
|
damping 0.440000
|
||
|
|
|
||
|
|
q/qsh data taken from xtbrestart
|
||
|
|
|
||
|
|
...................................................
|
||
|
|
: SETUP :
|
||
|
|
:.................................................:
|
||
|
|
: # basis functions 228 :
|
||
|
|
: # atomic orbitals 228 :
|
||
|
|
: # shells 142 :
|
||
|
|
: # electrons 200 :
|
||
|
|
: # halogen bonds 0 :
|
||
|
|
: max. iterations 250 :
|
||
|
|
: Hamiltonian GFN1-xTB :
|
||
|
|
: restarted? true :
|
||
|
|
: GBSA solvation false :
|
||
|
|
: PC potential false :
|
||
|
|
: electronic temp. 300.0000000 K :
|
||
|
|
: accuracy 1.0000000 :
|
||
|
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
|
: -> integral neglect 0.1000000E-07 :
|
||
|
|
: -> SCF convergence 0.1000000E-05 Eh :
|
||
|
|
: -> wf. convergence 0.2000000E-04 e :
|
||
|
|
: Broyden damping 0.4000000 :
|
||
|
|
...................................................
|
||
|
|
|
||
|
|
iter E dE RMSdq gap omega full diag
|
||
|
|
1 -107.9721901 -0.107972E+03 0.178E-05 1.49 0.0 T
|
||
|
|
2 -107.9721901 -0.515854E-11 0.840E-06 1.49 1412.6 T
|
||
|
|
3 -107.9721901 -0.626699E-11 0.690E-06 1.49 1720.5 T
|
||
|
|
|
||
|
|
*** convergence criteria satisfied after 3 iterations ***
|
||
|
|
|
||
|
|
# Occupation Energy/Eh Energy/eV
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 2.0000 -0.6780197 -18.4499
|
||
|
|
... ... ... ...
|
||
|
|
94 2.0000 -0.4299532 -11.6996
|
||
|
|
95 2.0000 -0.4242112 -11.5434
|
||
|
|
96 2.0000 -0.4217085 -11.4753
|
||
|
|
97 2.0000 -0.4141609 -11.2699
|
||
|
|
98 2.0000 -0.4065524 -11.0629
|
||
|
|
99 2.0000 -0.4025241 -10.9532
|
||
|
|
100 2.0000 -0.3741491 -10.1811 (HOMO)
|
||
|
|
101 -0.3193036 -8.6887 (LUMO)
|
||
|
|
102 -0.2855655 -7.7706
|
||
|
|
103 -0.2802990 -7.6273
|
||
|
|
104 -0.2694395 -7.3318
|
||
|
|
105 -0.2598321 -7.0704
|
||
|
|
... ... ...
|
||
|
|
228 0.6943959 18.8955
|
||
|
|
-------------------------------------------------------------
|
||
|
|
HL-Gap 0.0548455 Eh 1.4924 eV
|
||
|
|
Fermi-level -0.3467264 Eh -9.4349 eV
|
||
|
|
|
||
|
|
SCC (total) 0 d, 0 h, 0 min, 0.284 sec
|
||
|
|
SCC setup ... 0 min, 0.001 sec ( 0.327%)
|
||
|
|
Dispersion ... 0 min, 0.002 sec ( 0.752%)
|
||
|
|
classical contributions ... 0 min, 0.000 sec ( 0.124%)
|
||
|
|
integral evaluation ... 0 min, 0.058 sec ( 20.367%)
|
||
|
|
iterations ... 0 min, 0.034 sec ( 12.056%)
|
||
|
|
molecular gradient ... 0 min, 0.187 sec ( 65.718%)
|
||
|
|
printout ... 0 min, 0.002 sec ( 0.644%)
|
||
|
|
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: SUMMARY ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
:: total energy -106.196831730824 Eh ::
|
||
|
|
:: gradient norm 0.015896246397 Eh/a0 ::
|
||
|
|
:: HOMO-LUMO gap 1.492421979466 eV ::
|
||
|
|
::.................................................::
|
||
|
|
:: SCC energy -107.972190143497 Eh ::
|
||
|
|
:: -> electrostatic 0.004053563662 Eh ::
|
||
|
|
:: repulsion energy 1.841954650940 Eh ::
|
||
|
|
:: dispersion energy -0.066596238268 Eh ::
|
||
|
|
:: halogen bond corr. 0.000000000000 Eh ::
|
||
|
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
|
:: total charge -0.000000000000 e ::
|
||
|
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
|
||
|
|
|
||
|
|
Property printout bound to 'properties.out'
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
| TOTAL ENERGY -106.196831730824 Eh |
|
||
|
|
| GRADIENT NORM 0.015896246397 Eh/α |
|
||
|
|
| HOMO-LUMO GAP 1.492421979466 eV |
|
||
|
|
-------------------------------------------------
|
||
|
|
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
* finished run on 2022/08/04 at 09:43:13.869
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
total:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.334 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.333 sec
|
||
|
|
* ratio c/w: 0.997 speedup
|
||
|
|
SCF:
|
||
|
|
* wall-time: 0 d, 0 h, 0 min, 0.284 sec
|
||
|
|
* cpu-time: 0 d, 0 h, 0 min, 0.284 sec
|
||
|
|
* ratio c/w: 0.997 speedup
|
||
|
|
|