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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/cmmde_gui/test/siklopentana/cmmd.out

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*****************
* O R C A *
*****************
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'#######' ## ## '#######' #' '# #####' # '####'
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship and core code : Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 5.0.2 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : Parallelization
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Marcus Kettner : VPT2
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : Initial AUTO-CI
Lucas Lang : DCDCAS
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
Dimitrios Manganas : Further ROCIS development; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Original ROCIS implementation
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
Willem Van den Heuvel : Paramagnetic NMR
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
nearIR, NL-DFT gradient (VV10), updates on ESD,
ML-optimized integration grids
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 5.1.0
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
Core in use : SkylakeX
Copyright (c) 2011-2014, The OpenBLAS Project
***************************************
The coordinates will be read from file: geom.xyz
***************************************
Your calculation utilizes the semiempirical GFN2-xTB method
Please cite in your paper:
C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652.
================================================================================
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
WARNING: Found dipole moment calculation with XTB calculation
===> : Switching off dipole moment calculation
WARNING: TRAH-SCF for XTB is not implemented!
===> : Turning TRAH off!
================================================================================
INPUT FILE
================================================================================
NAME = cmmd.in
| 1> #CMMDE generated Orca input file
| 2> !XTB2 opt
| 3> %pal
| 4> nprocs 1
| 5> end
| 6> %geom
| 7> maxiter 9999
| 8> end
| 9>
| 10> *xyzfile 0 1 geom.xyz
| 11>
| 12>
| 13> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... Z-matrix Internals
Initial Hessian InHess .... Almoef's Model
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ... (new redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
Diagonalizing the G-matrix .... done
The first mode is .... 51
The number of degrees of freedom .... 39
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.5200 0.387533
2. B(C 2,C 1) 1.5261 0.378985
3. B(C 3,C 2) 1.5283 0.375898
4. B(C 4,C 3) 1.5220 0.384658
5. B(C 4,C 0) 1.5184 0.389816
6. B(H 5,C 0) 1.0936 0.355363
7. B(H 6,C 0) 1.0965 0.351602
8. B(H 7,C 1) 1.0940 0.354874
9. B(H 8,C 1) 1.0969 0.351103
10. B(H 9,C 2) 1.0956 0.352775
11. B(H 10,C 2) 1.0952 0.353314
12. B(H 11,C 3) 1.0967 0.351366
13. B(H 12,C 3) 1.0945 0.354152
14. B(H 13,C 4) 1.0937 0.355216
15. B(H 14,C 4) 1.0966 0.351497
16. A(C 4,C 0,H 5) 112.3841 0.325885
17. A(C 1,C 0,C 4) 103.1297 0.368316
18. A(C 1,C 0,H 5) 112.2933 0.325571
19. A(H 5,C 0,H 6) 108.3256 0.289151
20. A(C 1,C 0,H 6) 110.2991 0.325002
21. A(C 4,C 0,H 6) 110.3632 0.325316
22. A(C 2,C 1,H 8) 109.6622 0.323738
23. A(C 2,C 1,H 7) 112.2441 0.324306
24. A(H 7,C 1,H 8) 107.7743 0.289024
25. A(C 0,C 1,H 7) 112.2767 0.325497
26. A(C 0,C 1,C 2) 104.9844 0.366541
27. A(C 0,C 1,H 8) 109.8821 0.324926
28. A(H 9,C 2,H 10) 107.3415 0.289040
29. A(C 1,C 2,C 3) 106.3541 0.364632
30. A(C 1,C 2,H 10) 110.7808 0.324071
31. A(C 3,C 2,H 9) 110.0769 0.323556
32. A(C 1,C 2,H 9) 110.8158 0.323990
33. A(C 3,C 2,H 10) 111.5139 0.323637
34. A(H 11,C 3,H 12) 107.5009 0.288966
35. A(C 4,C 3,H 12) 111.7898 0.324990
36. A(C 2,C 3,H 12) 112.0750 0.323763
37. A(C 4,C 3,H 11) 110.0374 0.324568
38. A(C 2,C 3,H 11) 109.6080 0.323343
39. A(C 2,C 3,C 4) 105.8354 0.365561
40. A(H 13,C 4,H 14) 108.1093 0.289118
41. A(C 3,C 4,H 14) 110.0318 0.324588
42. A(C 0,C 4,H 14) 110.1672 0.325300
43. A(C 3,C 4,H 13) 112.2832 0.325150
44. A(C 0,C 4,H 13) 112.4281 0.325863
45. A(C 0,C 4,C 3) 103.7901 0.367846
46. D(H 7,C 1,C 0,H 5) 80.9311 0.011947
47. D(H 7,C 1,C 0,H 6) -39.9976 0.011947
48. D(C 2,C 1,C 0,H 5) -156.8515 0.011947
49. D(H 7,C 1,C 0,C 4) -157.8535 0.011947
50. D(H 8,C 1,C 0,H 6) -159.9281 0.011947
51. D(C 2,C 1,C 0,C 4) -35.6361 0.011947
52. D(C 2,C 1,C 0,H 6) 82.2198 0.011947
53. D(H 8,C 1,C 0,H 5) -38.9994 0.011947
54. D(H 8,C 1,C 0,C 4) 82.2160 0.011947
55. D(H 9,C 2,C 1,H 7) 20.3280 0.011450
56. D(C 3,C 2,C 1,H 8) -100.2882 0.011450
57. D(C 3,C 2,C 1,C 0) 17.7131 0.011450
58. D(H 10,C 2,C 1,H 8) 21.0534 0.011450
59. D(H 9,C 2,C 1,H 8) 140.0881 0.011450
60. D(H 10,C 2,C 1,H 7) -98.7067 0.011450
61. D(H 10,C 2,C 1,C 0) 139.0547 0.011450
62. D(C 3,C 2,C 1,H 7) 139.9516 0.011450
63. D(H 9,C 2,C 1,C 0) -101.9106 0.011450
64. D(H 12,C 3,C 2,H 9) -110.8121 0.011275
65. D(H 12,C 3,C 2,C 1) 129.0845 0.011275
66. D(H 11,C 3,C 2,H 10) 127.4851 0.011275
67. D(H 11,C 3,C 2,H 9) 8.4601 0.011275
68. D(C 4,C 3,C 2,H 9) 127.0880 0.011275
69. D(C 4,C 3,C 2,C 1) 6.9845 0.011275
70. D(H 11,C 3,C 2,C 1) -111.6433 0.011275
71. D(H 12,C 3,C 2,H 10) 8.2128 0.011275
72. D(C 4,C 3,C 2,H 10) -113.8871 0.011275
73. D(H 13,C 4,C 0,C 1) 161.5189 0.012081
74. D(C 3,C 4,C 0,H 6) -77.8722 0.012081
75. D(C 3,C 4,C 0,H 5) 161.0924 0.012081
76. D(C 3,C 4,C 0,C 1) 39.9387 0.012081
77. D(H 14,C 4,C 3,H 12) -33.4345 0.011778
78. D(H 14,C 4,C 3,H 11) -152.8096 0.011778
79. D(H 13,C 4,C 3,H 12) 87.0267 0.011778
80. D(H 13,C 4,C 3,H 11) -32.3484 0.011778
81. D(H 13,C 4,C 3,C 2) -150.6910 0.011778
82. D(C 0,C 4,C 3,H 12) -151.2963 0.011778
83. D(C 0,C 4,C 3,H 11) 89.3286 0.011778
84. D(C 0,C 4,C 3,C 2) -29.0139 0.011778
85. D(H 14,C 4,C 0,H 6) 164.3599 0.012081
86. D(H 14,C 4,C 0,H 5) 43.3246 0.012081
87. D(H 14,C 4,C 3,C 2) 88.8478 0.011778
88. D(H 14,C 4,C 0,C 1) -77.8292 0.012081
89. D(H 13,C 4,C 0,H 6) 43.7080 0.012081
90. D(H 13,C 4,C 0,H 5) -77.3273 0.012081
-----------------------------------------------------------------
Number of atoms .... 15
Number of degrees of freedom .... 90
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.253970 -0.087850 0.236110
C 0.326710 -1.222030 -0.169190
C -1.082040 -0.675110 0.043510
C -0.946150 0.845120 0.122080
C 0.504630 1.150760 -0.222060
H 2.240750 -0.172920 -0.227570
H 1.384620 -0.073870 1.324710
H 0.508830 -2.133100 0.408370
H 0.473010 -1.462750 -1.229290
H -1.513940 -1.062630 0.972820
H -1.743910 -0.977410 -0.775000
H -1.169630 1.182400 1.141400
H -1.640100 1.355580 -0.553100
H 0.864040 2.060640 0.266980
H 0.614500 1.279940 -1.305450
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.369660 -0.166012 0.446183
1 C 6.0000 0 12.011 0.617392 -2.309302 -0.319723
2 C 6.0000 0 12.011 -2.044759 -1.275773 0.082222
3 C 6.0000 0 12.011 -1.787964 1.597045 0.230698
4 C 6.0000 0 12.011 0.953612 2.174621 -0.419633
5 H 1.0000 0 1.008 4.234404 -0.326771 -0.430045
6 H 1.0000 0 1.008 2.616553 -0.139594 2.503339
7 H 1.0000 0 1.008 0.961549 -4.030975 0.771707
8 H 1.0000 0 1.008 0.893859 -2.764197 -2.323021
9 H 1.0000 0 1.008 -2.860932 -2.008080 1.838363
10 H 1.0000 0 1.008 -3.295512 -1.847037 -1.464538
11 H 1.0000 0 1.008 -2.210280 2.234412 2.156933
12 H 1.0000 0 1.008 -3.099340 2.561675 -1.045208
13 H 1.0000 0 1.008 1.632799 3.894045 0.504519
14 H 1.0000 0 1.008 1.161237 2.418736 -2.466943
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:44.624
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.07527712256406
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: 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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0004270 -0.160004E+02 0.266E+00 13.67 0.0 T
2 -16.0453832 -0.449562E-01 0.158E+00 13.37 1.0 T
3 -16.0456958 -0.312551E-03 0.831E-01 13.37 1.0 T
4 -16.0458078 -0.112067E-03 0.803E-02 13.35 1.0 T
5 -16.0458081 -0.244111E-06 0.462E-03 13.36 5.6 T
6 -16.0458081 -0.449080E-07 0.200E-03 13.36 12.9 T
7 -16.0458081 -0.395713E-08 0.530E-04 13.36 48.7 T
8 -16.0458081 -0.689152E-09 0.104E-04 13.36 249.2 T
*** convergence criteria satisfied after 8 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6335396 -17.2395
... ... ... ...
9 2.0000 -0.4827275 -13.1357
10 2.0000 -0.4415401 -12.0149
11 2.0000 -0.4388939 -11.9429
12 2.0000 -0.4365247 -11.8784
13 2.0000 -0.4363620 -11.8740
14 2.0000 -0.4202600 -11.4359
15 2.0000 -0.4131029 -11.2411 (HOMO)
16 0.0776863 2.1140 (LUMO)
17 0.0785880 2.1385
18 0.0830294 2.2593
19 0.1250432 3.4026
20 0.1388223 3.7775
... ... ...
30 0.3462224 9.4212
-------------------------------------------------------------
HL-Gap 0.4907892 Eh 13.3551 eV
Fermi-level -0.1677083 Eh -4.5636 eV
SCC (total) 0 d, 0 h, 0 min, 0.042 sec
SCC setup ... 0 min, 0.000 sec ( 0.816%)
Dispersion ... 0 min, 0.000 sec ( 0.232%)
classical contributions ... 0 min, 0.000 sec ( 1.008%)
integral evaluation ... 0 min, 0.002 sec ( 3.616%)
iterations ... 0 min, 0.036 sec ( 86.101%)
molecular gradient ... 0 min, 0.003 sec ( 7.364%)
printout ... 0 min, 0.000 sec ( 0.826%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.813823527310 Eh ::
:: gradient norm 0.022707407200 Eh/a0 ::
:: HOMO-LUMO gap 13.355054326678 eV ::
::.................................................::
:: SCC energy -16.045808110944 Eh ::
:: -> isotropic ES 0.002215602953 Eh ::
:: -> anisotropic ES 0.004256460236 Eh ::
:: -> anisotropic XC 0.009822111034 Eh ::
:: -> dispersion -0.008145854109 Eh ::
:: repulsion energy 0.231974178511 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.813823527310 Eh |
| GRADIENT NORM 0.022707407200 Eh/α |
| HOMO-LUMO GAP 13.355054326678 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:44.705
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.080 sec
* cpu-time: 0 d, 0 h, 0 min, 0.025 sec
* ratio c/w: 0.305 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.042 sec
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
* ratio c/w: 0.260 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.813823527310
------------------------- --------------------
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 90
Current Energy .... -15.813823527 Eh
Current gradient norm .... 0.022707407 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.997969285
Lowest eigenvalues of augmented Hessian:
-0.000703095 0.011851271 0.014610511 0.045627515 0.045959147
Length of the computed step .... 0.063826607
The final length of the internal step .... 0.063826607
Converting the step to cartesian space:
Initial RMS(Int)= 0.0067279151
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0094581950 RMS(Int)= 0.0067336744
Iter 1: RMS(Cart)= 0.0000326158 RMS(Int)= 0.0000283370
Iter 2: RMS(Cart)= 0.0000001703 RMS(Int)= 0.0000001533
Iter 3: RMS(Cart)= 0.0000000016 RMS(Int)= 0.0000000013
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0016312823 0.0001000000 NO
MAX gradient 0.0070910449 0.0003000000 NO
RMS step 0.0067279151 0.0020000000 NO
MAX step 0.0192770234 0.0040000000 NO
........................................................
Max(Bonds) 0.0102 Max(Angles) 0.32
Max(Dihed) 0.79 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5200 -0.004296 0.0057 1.5257
2. B(C 2,C 1) 1.5261 -0.006170 0.0087 1.5348
3. B(C 3,C 2) 1.5283 -0.007091 0.0102 1.5385
4. B(C 4,C 3) 1.5220 -0.005057 0.0069 1.5290
5. B(C 4,C 0) 1.5184 -0.004058 0.0053 1.5237
6. B(H 5,C 0) 1.0936 0.002177 -0.0032 1.0904
7. B(H 6,C 0) 1.0965 0.003068 -0.0046 1.0919
8. B(H 7,C 1) 1.0940 0.002576 -0.0038 1.0901
9. B(H 8,C 1) 1.0969 0.003094 -0.0047 1.0922
10. B(H 9,C 2) 1.0956 0.002937 -0.0044 1.0912
11. B(H 10,C 2) 1.0952 0.002998 -0.0045 1.0907
12. B(H 11,C 3) 1.0967 0.003132 -0.0047 1.0920
13. B(H 12,C 3) 1.0945 0.002871 -0.0043 1.0903
14. B(H 13,C 4) 1.0937 0.002299 -0.0034 1.0903
15. B(H 14,C 4) 1.0966 0.002975 -0.0045 1.0921
16. A(C 4,C 0,H 5) 112.38 -0.000181 0.16 112.55
17. A(C 1,C 0,C 4) 103.13 -0.000495 -0.01 103.12
18. A(C 1,C 0,H 5) 112.29 0.000177 0.10 112.40
19. A(H 5,C 0,H 6) 108.33 0.000036 -0.07 108.26
20. A(C 1,C 0,H 6) 110.30 -0.000080 -0.01 110.29
21. A(C 4,C 0,H 6) 110.36 0.000540 -0.18 110.18
22. A(C 2,C 1,H 8) 109.66 -0.000870 0.28 109.94
23. A(C 2,C 1,H 7) 112.24 0.000292 0.01 112.25
24. A(H 7,C 1,H 8) 107.77 0.000145 -0.07 107.70
25. A(C 0,C 1,H 7) 112.28 -0.000281 0.05 112.33
26. A(C 0,C 1,C 2) 104.98 -0.000100 -0.06 104.92
27. A(C 0,C 1,H 8) 109.88 0.000804 -0.20 109.68
28. A(H 9,C 2,H 10) 107.34 0.000437 -0.15 107.20
29. A(C 1,C 2,C 3) 106.35 0.000677 -0.14 106.22
30. A(C 1,C 2,H 10) 110.78 -0.000392 0.07 110.85
31. A(C 3,C 2,H 9) 110.08 -0.000687 0.21 110.29
32. A(C 1,C 2,H 9) 110.82 0.000071 -0.02 110.79
33. A(C 3,C 2,H 10) 111.51 -0.000128 0.03 111.54
34. A(H 11,C 3,H 12) 107.50 0.000287 -0.10 107.40
35. A(C 4,C 3,H 12) 111.79 -0.000205 -0.01 111.78
36. A(C 2,C 3,H 12) 112.07 0.000005 0.03 112.10
37. A(C 4,C 3,H 11) 110.04 0.000490 -0.12 109.92
38. A(C 2,C 3,H 11) 109.61 -0.000934 0.32 109.93
39. A(C 2,C 3,C 4) 105.84 0.000338 -0.11 105.72
40. A(H 13,C 4,H 14) 108.11 0.000048 -0.06 108.05
41. A(C 3,C 4,H 14) 110.03 -0.000554 0.14 110.18
42. A(C 0,C 4,H 14) 110.17 0.000850 -0.24 109.92
43. A(C 3,C 4,H 13) 112.28 0.000385 0.04 112.32
44. A(C 0,C 4,H 13) 112.43 -0.000364 0.15 112.58
45. A(C 0,C 4,C 3) 103.79 -0.000368 -0.03 103.76
46. D(H 7,C 1,C 0,H 5) 80.93 0.000464 -0.64 80.29
47. D(H 7,C 1,C 0,H 6) -40.00 0.000354 -0.62 -40.62
48. D(C 2,C 1,C 0,H 5) -156.85 0.000595 -0.64 -157.49
49. D(H 7,C 1,C 0,C 4) -157.85 0.000032 -0.40 -158.25
50. D(H 8,C 1,C 0,H 6) -159.93 -0.000193 -0.42 -160.35
51. D(C 2,C 1,C 0,C 4) -35.64 0.000163 -0.40 -36.03
52. D(C 2,C 1,C 0,H 6) 82.22 0.000485 -0.62 81.60
53. D(H 8,C 1,C 0,H 5) -39.00 -0.000083 -0.45 -39.44
54. D(H 8,C 1,C 0,C 4) 82.22 -0.000515 -0.20 82.01
55. D(H 9,C 2,C 1,H 7) 20.33 0.000224 0.03 20.36
56. D(C 3,C 2,C 1,H 8) -100.29 -0.000372 0.29 -99.99
57. D(C 3,C 2,C 1,C 0) 17.71 0.000085 0.16 17.88
58. D(H 10,C 2,C 1,H 8) 21.05 -0.000331 0.29 21.34
59. D(H 9,C 2,C 1,H 8) 140.09 0.000008 0.13 140.22
60. D(H 10,C 2,C 1,H 7) -98.71 -0.000115 0.18 -98.53
61. D(H 10,C 2,C 1,C 0) 139.05 0.000126 0.15 139.21
62. D(C 3,C 2,C 1,H 7) 139.95 -0.000156 0.19 140.14
63. D(H 9,C 2,C 1,C 0) -101.91 0.000465 0.00 -101.91
64. D(H 12,C 3,C 2,H 9) -110.81 0.000109 0.01 -110.80
65. D(H 12,C 3,C 2,C 1) 129.08 0.000002 0.00 129.09
66. D(H 11,C 3,C 2,H 10) 127.49 -0.000133 0.09 127.58
67. D(H 11,C 3,C 2,H 9) 8.46 -0.000148 0.12 8.58
68. D(C 4,C 3,C 2,H 9) 127.09 0.000137 0.08 127.17
69. D(C 4,C 3,C 2,C 1) 6.98 0.000029 0.07 7.06
70. D(H 11,C 3,C 2,C 1) -111.64 -0.000256 0.11 -111.53
71. D(H 12,C 3,C 2,H 10) 8.21 0.000124 -0.01 8.20
72. D(C 4,C 3,C 2,H 10) -113.89 0.000152 0.06 -113.83
73. D(H 13,C 4,C 0,C 1) 161.52 -0.000300 0.58 162.10
74. D(C 3,C 4,C 0,H 6) -77.87 -0.000222 0.58 -77.29
75. D(C 3,C 4,C 0,H 5) 161.09 -0.000525 0.68 161.78
76. D(C 3,C 4,C 0,C 1) 39.94 -0.000335 0.48 40.42
77. D(H 14,C 4,C 3,H 12) -33.43 0.000420 -0.49 -33.93
78. D(H 14,C 4,C 3,H 11) -152.81 -0.000135 -0.28 -153.09
79. D(H 13,C 4,C 3,H 12) 87.03 0.000355 -0.44 86.59
80. D(H 13,C 4,C 3,H 11) -32.35 -0.000200 -0.23 -32.58
81. D(H 13,C 4,C 3,C 2) -150.69 0.000461 -0.49 -151.18
82. D(C 0,C 4,C 3,H 12) -151.30 -0.000109 -0.26 -151.55
83. D(C 0,C 4,C 3,H 11) 89.33 -0.000664 -0.05 89.28
84. D(C 0,C 4,C 3,C 2) -29.01 -0.000003 -0.31 -29.32
85. D(H 14,C 4,C 0,H 6) 164.36 0.000223 0.55 164.91
86. D(H 14,C 4,C 0,H 5) 43.32 -0.000080 0.65 43.97
87. D(H 14,C 4,C 3,C 2) 88.85 0.000526 -0.54 88.31
88. D(H 14,C 4,C 0,C 1) -77.83 0.000110 0.45 -77.38
89. D(H 13,C 4,C 0,H 6) 43.71 -0.000186 0.69 44.40
90. D(H 13,C 4,C 0,H 5) -77.33 -0.000489 0.79 -76.54
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.257123 -0.088091 0.238226
C 0.328826 -1.226976 -0.172935
C -1.088491 -0.679714 0.044787
C -0.950523 0.850465 0.125720
C 0.506368 1.154273 -0.224938
H 2.245041 -0.172991 -0.215333
H 1.379029 -0.071943 1.323172
H 0.512114 -2.137358 0.398053
H 0.479548 -1.461348 -1.229026
H -1.516833 -1.070415 0.969225
H -1.749798 -0.979717 -0.769026
H -1.167689 1.190610 1.140388
H -1.642768 1.360747 -0.544398
H 0.866704 2.064442 0.255169
H 0.616638 1.274786 -1.304765
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.375619 -0.166468 0.450183
1 C 6.0000 0 12.011 0.621391 -2.318648 -0.326800
2 C 6.0000 0 12.011 -2.056950 -1.284472 0.084635
3 C 6.0000 0 12.011 -1.796228 1.607146 0.237576
4 C 6.0000 0 12.011 0.956896 2.181259 -0.425072
5 H 1.0000 0 1.008 4.242513 -0.326906 -0.406921
6 H 1.0000 0 1.008 2.605988 -0.135952 2.500433
7 H 1.0000 0 1.008 0.967755 -4.039021 0.752212
8 H 1.0000 0 1.008 0.906214 -2.761547 -2.322522
9 H 1.0000 0 1.008 -2.866399 -2.022792 1.831570
10 H 1.0000 0 1.008 -3.306639 -1.851397 -1.453248
11 H 1.0000 0 1.008 -2.206613 2.249927 2.155022
12 H 1.0000 0 1.008 -3.104381 2.571440 -1.028762
13 H 1.0000 0 1.008 1.637834 3.901230 0.482199
14 H 1.0000 0 1.008 1.165278 2.408997 -2.465649
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:44.776
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.68743187006654
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0481639 -0.160482E+02 0.731E-02 13.22 0.0 T
2 -16.0481684 -0.452038E-05 0.459E-02 13.23 1.0 T
3 -16.0481684 -0.549547E-07 0.558E-03 13.23 4.6 T
4 -16.0481684 -0.241912E-08 0.823E-04 13.23 31.4 T
5 -16.0481684 -0.304503E-10 0.236E-04 13.23 109.6 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6320181 -17.1981
... ... ... ...
9 2.0000 -0.4822072 -13.1215
10 2.0000 -0.4411536 -12.0044
11 2.0000 -0.4387072 -11.9378
12 2.0000 -0.4364153 -11.8755
13 2.0000 -0.4362258 -11.8703
14 2.0000 -0.4204451 -11.4409
15 2.0000 -0.4139272 -11.2635 (HOMO)
16 0.0721558 1.9635 (LUMO)
17 0.0724999 1.9728
18 0.0886728 2.4129
19 0.1319823 3.5914
20 0.1333845 3.6296
... ... ...
30 0.3496123 9.5134
-------------------------------------------------------------
HL-Gap 0.4860831 Eh 13.2270 eV
Fermi-level -0.1708857 Eh -4.6500 eV
SCC (total) 0 d, 0 h, 0 min, 0.032 sec
SCC setup ... 0 min, 0.000 sec ( 1.142%)
Dispersion ... 0 min, 0.000 sec ( 0.534%)
classical contributions ... 0 min, 0.000 sec ( 0.196%)
integral evaluation ... 0 min, 0.002 sec ( 7.303%)
iterations ... 0 min, 0.027 sec ( 83.699%)
molecular gradient ... 0 min, 0.002 sec ( 6.739%)
printout ... 0 min, 0.000 sec ( 0.349%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.814241222376 Eh ::
:: gradient norm 0.005064544877 Eh/a0 ::
:: HOMO-LUMO gap 13.226993409773 eV ::
::.................................................::
:: SCC energy -16.048168432480 Eh ::
:: -> isotropic ES 0.002305024320 Eh ::
:: -> anisotropic ES 0.004275171918 Eh ::
:: -> anisotropic XC 0.009706949492 Eh ::
:: -> dispersion -0.008130395581 Eh ::
:: repulsion energy 0.233916722051 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.814241222376 Eh |
| GRADIENT NORM 0.005064544877 Eh/α |
| HOMO-LUMO GAP 13.226993409773 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:44.824
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.048 sec
* cpu-time: 0 d, 0 h, 0 min, 0.025 sec
* ratio c/w: 0.521 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.032 sec
* cpu-time: 0 d, 0 h, 0 min, 0.010 sec
* ratio c/w: 0.313 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.814241222380
------------------------- --------------------
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 90
Current Energy .... -15.814241222 Eh
Current gradient norm .... 0.005064545 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998743425
Lowest eigenvalues of augmented Hessian:
-0.000064929 0.011851251 0.013592534 0.045406129 0.045899005
Length of the computed step .... 0.050178623
The final length of the internal step .... 0.050178623
Converting the step to cartesian space:
Initial RMS(Int)= 0.0052892913
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0072406891 RMS(Int)= 0.0052881724
Iter 1: RMS(Cart)= 0.0000247280 RMS(Int)= 0.0000172505
Iter 2: RMS(Cart)= 0.0000001558 RMS(Int)= 0.0000001513
Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000010
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004176951 0.0000050000 NO
RMS gradient 0.0002952155 0.0001000000 NO
MAX gradient 0.0009148389 0.0003000000 NO
RMS step 0.0052892913 0.0020000000 NO
MAX step 0.0127713249 0.0040000000 NO
........................................................
Max(Bonds) 0.0023 Max(Angles) 0.15
Max(Dihed) 0.73 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5257 -0.000661 0.0013 1.5270
2. B(C 2,C 1) 1.5348 -0.000869 0.0020 1.5368
3. B(C 3,C 2) 1.5385 -0.000915 0.0023 1.5408
4. B(C 4,C 3) 1.5290 -0.000781 0.0016 1.5306
5. B(C 4,C 0) 1.5237 -0.000679 0.0012 1.5249
6. B(H 5,C 0) 1.0904 0.000422 -0.0009 1.0894
7. B(H 6,C 0) 1.0919 0.000370 -0.0009 1.0910
8. B(H 7,C 1) 1.0901 0.000447 -0.0010 1.0891
9. B(H 8,C 1) 1.0922 0.000542 -0.0012 1.0910
10. B(H 9,C 2) 1.0912 0.000591 -0.0013 1.0899
11. B(H 10,C 2) 1.0907 0.000564 -0.0012 1.0894
12. B(H 11,C 3) 1.0920 0.000619 -0.0014 1.0906
13. B(H 12,C 3) 1.0903 0.000493 -0.0011 1.0891
14. B(H 13,C 4) 1.0903 0.000438 -0.0010 1.0893
15. B(H 14,C 4) 1.0921 0.000429 -0.0010 1.0911
16. A(C 4,C 0,H 5) 112.55 -0.000129 0.10 112.65
17. A(C 1,C 0,C 4) 103.12 0.000010 -0.12 103.00
18. A(C 1,C 0,H 5) 112.40 0.000043 0.05 112.45
19. A(H 5,C 0,H 6) 108.26 -0.000122 0.09 108.35
20. A(C 1,C 0,H 6) 110.29 -0.000023 -0.02 110.27
21. A(C 4,C 0,H 6) 110.18 0.000236 -0.12 110.06
22. A(C 2,C 1,H 8) 109.94 -0.000325 0.14 110.08
23. A(C 2,C 1,H 7) 112.25 0.000257 -0.07 112.19
24. A(H 7,C 1,H 8) 107.70 -0.000163 0.12 107.82
25. A(C 0,C 1,H 7) 112.33 -0.000106 0.01 112.34
26. A(C 0,C 1,C 2) 104.92 -0.000011 -0.08 104.84
27. A(C 0,C 1,H 8) 109.68 0.000353 -0.12 109.56
28. A(H 9,C 2,H 10) 107.19 -0.000136 0.10 107.30
29. A(C 1,C 2,C 3) 106.22 0.000072 -0.06 106.16
30. A(C 1,C 2,H 10) 110.85 -0.000104 0.01 110.87
31. A(C 3,C 2,H 9) 110.29 -0.000203 0.08 110.37
32. A(C 1,C 2,H 9) 110.79 0.000196 -0.07 110.73
33. A(C 3,C 2,H 10) 111.54 0.000178 -0.07 111.48
34. A(H 11,C 3,H 12) 107.40 -0.000160 0.12 107.52
35. A(C 4,C 3,H 12) 111.78 -0.000051 -0.03 111.75
36. A(C 2,C 3,H 12) 112.10 0.000212 -0.07 112.03
37. A(C 4,C 3,H 11) 109.92 0.000274 -0.08 109.84
38. A(C 2,C 3,H 11) 109.93 -0.000325 0.14 110.07
39. A(C 2,C 3,C 4) 105.72 0.000053 -0.08 105.65
40. A(H 13,C 4,H 14) 108.05 -0.000151 0.11 108.16
41. A(C 3,C 4,H 14) 110.18 -0.000209 0.07 110.24
42. A(C 0,C 4,H 14) 109.92 0.000360 -0.15 109.77
43. A(C 3,C 4,H 13) 112.32 0.000203 -0.02 112.30
44. A(C 0,C 4,H 13) 112.58 -0.000177 0.09 112.67
45. A(C 0,C 4,C 3) 103.75 -0.000014 -0.10 103.65
46. D(H 7,C 1,C 0,H 5) 80.29 0.000001 -0.42 79.87
47. D(H 7,C 1,C 0,H 6) -40.62 0.000144 -0.56 -41.18
48. D(C 2,C 1,C 0,H 5) -157.49 0.000249 -0.55 -158.04
49. D(H 7,C 1,C 0,C 4) -158.25 -0.000125 -0.34 -158.59
50. D(H 8,C 1,C 0,H 6) -160.35 0.000179 -0.63 -160.98
51. D(C 2,C 1,C 0,C 4) -36.03 0.000123 -0.47 -36.50
52. D(C 2,C 1,C 0,H 6) 81.60 0.000392 -0.69 80.91
53. D(H 8,C 1,C 0,H 5) -39.44 0.000036 -0.49 -39.94
54. D(H 8,C 1,C 0,C 4) 82.01 -0.000090 -0.42 81.60
55. D(H 9,C 2,C 1,H 7) 20.36 0.000054 0.13 20.48
56. D(C 3,C 2,C 1,H 8) -99.99 -0.000296 0.34 -99.65
57. D(C 3,C 2,C 1,C 0) 17.88 -0.000049 0.22 18.10
58. D(H 10,C 2,C 1,H 8) 21.34 -0.000094 0.23 21.57
59. D(H 9,C 2,C 1,H 8) 140.22 -0.000204 0.32 140.55
60. D(H 10,C 2,C 1,H 7) -98.53 0.000164 0.03 -98.49
61. D(H 10,C 2,C 1,C 0) 139.21 0.000153 0.11 139.32
62. D(C 3,C 2,C 1,H 7) 140.14 -0.000038 0.15 140.29
63. D(H 9,C 2,C 1,C 0) -101.91 0.000043 0.20 -101.70
64. D(H 12,C 3,C 2,H 9) -110.80 0.000239 -0.11 -110.91
65. D(H 12,C 3,C 2,C 1) 129.09 0.000073 -0.04 129.05
66. D(H 11,C 3,C 2,H 10) 127.58 -0.000232 0.23 127.80
67. D(H 11,C 3,C 2,H 9) 8.58 -0.000043 0.09 8.67
68. D(C 4,C 3,C 2,H 9) 127.17 0.000143 0.02 127.19
69. D(C 4,C 3,C 2,C 1) 7.06 -0.000024 0.10 7.16
70. D(H 11,C 3,C 2,C 1) -111.53 -0.000210 0.17 -111.37
71. D(H 12,C 3,C 2,H 10) 8.20 0.000051 0.02 8.22
72. D(C 4,C 3,C 2,H 10) -113.83 -0.000046 0.16 -113.67
73. D(H 13,C 4,C 0,C 1) 162.10 -0.000011 0.50 162.60
74. D(C 3,C 4,C 0,H 6) -77.29 -0.000239 0.68 -76.61
75. D(C 3,C 4,C 0,H 5) 161.78 -0.000161 0.58 162.35
76. D(C 3,C 4,C 0,C 1) 40.42 -0.000152 0.54 40.96
77. D(H 14,C 4,C 3,H 12) -33.93 0.000145 -0.43 -34.36
78. D(H 14,C 4,C 3,H 11) -153.09 0.000197 -0.51 -153.60
79. D(H 13,C 4,C 3,H 12) 86.59 -0.000056 -0.26 86.33
80. D(H 13,C 4,C 3,H 11) -32.58 -0.000005 -0.33 -32.91
81. D(H 13,C 4,C 3,C 2) -151.18 0.000208 -0.42 -151.59
82. D(C 0,C 4,C 3,H 12) -151.55 -0.000169 -0.23 -151.78
83. D(C 0,C 4,C 3,H 11) 89.28 -0.000117 -0.30 88.98
84. D(C 0,C 4,C 3,C 2) -29.32 0.000095 -0.39 -29.71
85. D(H 14,C 4,C 0,H 6) 164.91 -0.000157 0.73 165.64
86. D(H 14,C 4,C 0,H 5) 43.97 -0.000079 0.63 44.60
87. D(H 14,C 4,C 3,C 2) 88.31 0.000409 -0.59 87.72
88. D(H 14,C 4,C 0,C 1) -77.38 -0.000070 0.59 -76.80
89. D(H 13,C 4,C 0,H 6) 44.40 -0.000097 0.64 45.04
90. D(H 13,C 4,C 0,H 5) -76.54 -0.000020 0.54 -76.00
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.256840 -0.087971 0.240929
C 0.329515 -1.227180 -0.176191
C -1.089636 -0.680681 0.045702
C -0.950883 0.851597 0.128554
C 0.506606 1.153997 -0.227959
H 2.247193 -0.173216 -0.204973
H 1.369029 -0.069993 1.325991
H 0.512598 -2.138785 0.390994
H 0.482449 -1.454647 -1.232210
H -1.514223 -1.073592 0.969408
H -1.751405 -0.977871 -0.767095
H -1.162122 1.192254 1.142832
H -1.643824 1.361220 -0.539544
H 0.867356 2.066207 0.245741
H 0.615797 1.265430 -1.307858
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.375084 -0.166241 0.455289
1 C 6.0000 0 12.011 0.622693 -2.319034 -0.332953
2 C 6.0000 0 12.011 -2.059113 -1.286301 0.086365
3 C 6.0000 0 12.011 -1.796908 1.609286 0.242933
4 C 6.0000 0 12.011 0.957346 2.180739 -0.430780
5 H 1.0000 0 1.008 4.246579 -0.327331 -0.387344
6 H 1.0000 0 1.008 2.587090 -0.132267 2.505760
7 H 1.0000 0 1.008 0.968671 -4.041718 0.738872
8 H 1.0000 0 1.008 0.911696 -2.748884 -2.328540
9 H 1.0000 0 1.008 -2.861466 -2.028795 1.831915
10 H 1.0000 0 1.008 -3.309676 -1.847909 -1.449600
11 H 1.0000 0 1.008 -2.196092 2.253033 2.159640
12 H 1.0000 0 1.008 -3.106377 2.572333 -1.019591
13 H 1.0000 0 1.008 1.639064 3.904566 0.464382
14 H 1.0000 0 1.008 1.163688 2.391316 -2.471493
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:44.871
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.25237798133713
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0488829 -0.160489E+02 0.223E-02 13.19 0.0 T
2 -16.0488832 -0.334759E-06 0.136E-02 13.19 1.9 T
3 -16.0488832 -0.530733E-08 0.165E-03 13.19 15.6 T
4 -16.0488832 -0.105686E-09 0.251E-04 13.19 102.9 T
5 -16.0488832 -0.115072E-10 0.542E-05 13.19 476.2 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6317594 -17.1910
... ... ... ...
9 2.0000 -0.4821118 -13.1189
10 2.0000 -0.4409588 -11.9991
11 2.0000 -0.4384705 -11.9314
12 2.0000 -0.4362883 -11.8720
13 2.0000 -0.4361380 -11.8679
14 2.0000 -0.4207098 -11.4481
15 2.0000 -0.4142571 -11.2725 (HOMO)
16 0.0706137 1.9215 (LUMO)
17 0.0711297 1.9355
18 0.0905748 2.4647
19 0.1317725 3.5857
20 0.1343975 3.6571
... ... ...
30 0.3513169 9.5598
-------------------------------------------------------------
HL-Gap 0.4848708 Eh 13.1940 eV
Fermi-level -0.1718217 Eh -4.6755 eV
SCC (total) 0 d, 0 h, 0 min, 0.032 sec
SCC setup ... 0 min, 0.000 sec ( 1.009%)
Dispersion ... 0 min, 0.000 sec ( 0.336%)
classical contributions ... 0 min, 0.000 sec ( 0.176%)
integral evaluation ... 0 min, 0.003 sec ( 8.613%)
iterations ... 0 min, 0.023 sec ( 71.684%)
molecular gradient ... 0 min, 0.006 sec ( 17.467%)
printout ... 0 min, 0.000 sec ( 0.641%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.814284974998 Eh ::
:: gradient norm 0.001341145210 Eh/a0 ::
:: HOMO-LUMO gap 13.194005848187 eV ::
::.................................................::
:: SCC energy -16.048883232525 Eh ::
:: -> isotropic ES 0.002333401920 Eh ::
:: -> anisotropic ES 0.004266749554 Eh ::
:: -> anisotropic XC 0.009690521656 Eh ::
:: -> dispersion -0.008129206700 Eh ::
:: repulsion energy 0.234587788549 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.814284974998 Eh |
| GRADIENT NORM 0.001341145210 Eh/α |
| HOMO-LUMO GAP 13.194005848187 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:44.919
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.048 sec
* cpu-time: 0 d, 0 h, 0 min, 0.030 sec
* ratio c/w: 0.630 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.032 sec
* cpu-time: 0 d, 0 h, 0 min, 0.015 sec
* ratio c/w: 0.465 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.814284975000
------------------------- --------------------
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 90
Current Energy .... -15.814284975 Eh
Current gradient norm .... 0.001341145 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.998367055
Lowest eigenvalues of augmented Hessian:
-0.000029892 0.007767788 0.011851329 0.045071205 0.045882488
Length of the computed step .... 0.057218068
The final length of the internal step .... 0.057218068
Converting the step to cartesian space:
Initial RMS(Int)= 0.0060313139
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0083484502 RMS(Int)= 0.0060274104
Iter 1: RMS(Cart)= 0.0000328622 RMS(Int)= 0.0000212088
Iter 2: RMS(Cart)= 0.0000002431 RMS(Int)= 0.0000002261
Iter 3: RMS(Cart)= 0.0000000023 RMS(Int)= 0.0000000017
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000437526 0.0000050000 NO
RMS gradient 0.0001059703 0.0001000000 NO
MAX gradient 0.0002571587 0.0003000000 YES
RMS step 0.0060313139 0.0020000000 NO
MAX step 0.0154142059 0.0040000000 NO
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.16
Max(Dihed) 0.88 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5270 0.000064 0.0004 1.5274
2. B(C 2,C 1) 1.5368 0.000207 0.0006 1.5375
3. B(C 3,C 2) 1.5408 0.000257 0.0007 1.5415
4. B(C 4,C 3) 1.5306 0.000125 0.0005 1.5311
5. B(C 4,C 0) 1.5249 -0.000013 0.0004 1.5253
6. B(H 5,C 0) 1.0894 -0.000041 -0.0003 1.0891
7. B(H 6,C 0) 1.0910 -0.000159 -0.0001 1.0909
8. B(H 7,C 1) 1.0891 -0.000108 -0.0002 1.0889
9. B(H 8,C 1) 1.0910 -0.000090 -0.0003 1.0907
10. B(H 9,C 2) 1.0899 -0.000082 -0.0004 1.0895
11. B(H 10,C 2) 1.0894 -0.000109 -0.0003 1.0891
12. B(H 11,C 3) 1.0906 -0.000071 -0.0004 1.0902
13. B(H 12,C 3) 1.0891 -0.000125 -0.0002 1.0889
14. B(H 13,C 4) 1.0893 -0.000065 -0.0003 1.0891
15. B(H 14,C 4) 1.0911 -0.000123 -0.0002 1.0909
16. A(C 4,C 0,H 5) 112.65 -0.000081 0.11 112.76
17. A(C 1,C 0,C 4) 102.99 0.000058 -0.15 102.84
18. A(C 1,C 0,H 5) 112.45 -0.000004 0.06 112.51
19. A(H 5,C 0,H 6) 108.35 -0.000097 0.13 108.48
20. A(C 1,C 0,H 6) 110.27 0.000026 -0.04 110.23
21. A(C 4,C 0,H 6) 110.06 0.000111 -0.12 109.94
22. A(C 2,C 1,H 8) 110.08 -0.000089 0.08 110.16
23. A(C 2,C 1,H 7) 112.19 0.000125 -0.06 112.13
24. A(H 7,C 1,H 8) 107.82 -0.000135 0.15 107.97
25. A(C 0,C 1,H 7) 112.34 -0.000057 0.03 112.36
26. A(C 0,C 1,C 2) 104.84 0.000017 -0.10 104.74
27. A(C 0,C 1,H 8) 109.56 0.000145 -0.11 109.45
28. A(H 9,C 2,H 10) 107.30 -0.000163 0.15 107.45
29. A(C 1,C 2,C 3) 106.16 -0.000055 -0.05 106.11
30. A(C 1,C 2,H 10) 110.87 -0.000025 0.01 110.87
31. A(C 3,C 2,H 9) 110.37 -0.000048 0.04 110.41
32. A(C 1,C 2,H 9) 110.73 0.000150 -0.08 110.64
33. A(C 3,C 2,H 10) 111.48 0.000149 -0.08 111.40
34. A(H 11,C 3,H 12) 107.52 -0.000158 0.16 107.69
35. A(C 4,C 3,H 12) 111.75 -0.000017 -0.02 111.73
36. A(C 2,C 3,H 12) 112.03 0.000136 -0.07 111.96
37. A(C 4,C 3,H 11) 109.84 0.000148 -0.09 109.75
38. A(C 2,C 3,H 11) 110.07 -0.000087 0.09 110.16
39. A(C 2,C 3,C 4) 105.65 -0.000017 -0.07 105.57
40. A(H 13,C 4,H 14) 108.16 -0.000114 0.14 108.30
41. A(C 3,C 4,H 14) 110.24 -0.000042 0.02 110.27
42. A(C 0,C 4,H 14) 109.77 0.000142 -0.13 109.64
43. A(C 3,C 4,H 13) 112.30 0.000077 -0.01 112.29
44. A(C 0,C 4,H 13) 112.67 -0.000100 0.10 112.77
45. A(C 0,C 4,C 3) 103.65 0.000048 -0.13 103.51
46. D(H 7,C 1,C 0,H 5) 79.87 -0.000028 -0.47 79.41
47. D(H 7,C 1,C 0,H 6) -41.18 0.000080 -0.64 -41.81
48. D(C 2,C 1,C 0,H 5) -158.04 0.000104 -0.59 -158.63
49. D(H 7,C 1,C 0,C 4) -158.59 -0.000091 -0.40 -158.99
50. D(H 8,C 1,C 0,H 6) -160.98 0.000188 -0.77 -161.76
51. D(C 2,C 1,C 0,C 4) -36.50 0.000041 -0.52 -37.03
52. D(C 2,C 1,C 0,H 6) 80.91 0.000212 -0.76 80.15
53. D(H 8,C 1,C 0,H 5) -39.93 0.000080 -0.60 -40.54
54. D(H 8,C 1,C 0,C 4) 81.60 0.000017 -0.54 81.06
55. D(H 9,C 2,C 1,H 7) 20.48 -0.000015 0.21 20.69
56. D(C 3,C 2,C 1,H 8) -99.65 -0.000172 0.40 -99.25
57. D(C 3,C 2,C 1,C 0) 18.10 -0.000036 0.25 18.35
58. D(H 10,C 2,C 1,H 8) 21.57 -0.000040 0.28 21.85
59. D(H 9,C 2,C 1,H 8) 140.55 -0.000163 0.42 140.96
60. D(H 10,C 2,C 1,H 7) -98.49 0.000109 0.07 -98.42
61. D(H 10,C 2,C 1,C 0) 139.32 0.000096 0.14 139.45
62. D(C 3,C 2,C 1,H 7) 140.29 -0.000023 0.19 140.47
63. D(H 9,C 2,C 1,C 0) -101.70 -0.000028 0.28 -101.43
64. D(H 12,C 3,C 2,H 9) -110.91 0.000149 -0.11 -111.02
65. D(H 12,C 3,C 2,C 1) 129.05 0.000029 -0.00 129.05
66. D(H 11,C 3,C 2,H 10) 127.80 -0.000159 0.28 128.08
67. D(H 11,C 3,C 2,H 9) 8.67 -0.000019 0.11 8.78
68. D(C 4,C 3,C 2,H 9) 127.19 0.000102 0.01 127.20
69. D(C 4,C 3,C 2,C 1) 7.16 -0.000019 0.11 7.27
70. D(H 11,C 3,C 2,C 1) -111.37 -0.000139 0.21 -111.15
71. D(H 12,C 3,C 2,H 10) 8.22 0.000009 0.06 8.28
72. D(C 4,C 3,C 2,H 10) -113.67 -0.000039 0.18 -113.50
73. D(H 13,C 4,C 0,C 1) 162.60 0.000032 0.55 163.15
74. D(C 3,C 4,C 0,H 6) -76.61 -0.000149 0.78 -75.83
75. D(C 3,C 4,C 0,H 5) 162.35 -0.000048 0.63 162.98
76. D(C 3,C 4,C 0,C 1) 40.96 -0.000038 0.59 41.55
77. D(H 14,C 4,C 3,H 12) -34.36 0.000071 -0.50 -34.86
78. D(H 14,C 4,C 3,H 11) -153.60 0.000182 -0.64 -154.24
79. D(H 13,C 4,C 3,H 12) 86.33 -0.000052 -0.31 86.02
80. D(H 13,C 4,C 3,H 11) -32.91 0.000059 -0.45 -33.36
81. D(H 13,C 4,C 3,C 2) -151.59 0.000094 -0.46 -152.05
82. D(C 0,C 4,C 3,H 12) -151.78 -0.000100 -0.29 -152.07
83. D(C 0,C 4,C 3,H 11) 88.98 0.000010 -0.42 88.56
84. D(C 0,C 4,C 3,C 2) -29.70 0.000046 -0.43 -30.14
85. D(H 14,C 4,C 0,H 6) 165.64 -0.000191 0.88 166.52
86. D(H 14,C 4,C 0,H 5) 44.60 -0.000091 0.73 45.33
87. D(H 14,C 4,C 3,C 2) 87.72 0.000217 -0.65 87.07
88. D(H 14,C 4,C 0,C 1) -76.80 -0.000081 0.70 -76.10
89. D(H 13,C 4,C 0,H 6) 45.03 -0.000079 0.73 45.77
90. D(H 13,C 4,C 0,H 5) -76.00 0.000022 0.58 -75.42
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.255759 -0.087735 0.244138
C 0.330030 -1.226385 -0.179456
C -1.089550 -0.680907 0.046501
C -0.950251 0.851938 0.131194
C 0.506593 1.152913 -0.231316
H 2.249411 -0.173472 -0.193485
H 1.356785 -0.067973 1.330167
H 0.512793 -2.140292 0.383710
H 0.484505 -1.445960 -1.236559
H -1.510226 -1.075841 0.970688
H -1.752335 -0.975396 -0.766044
H -1.155056 1.192253 1.146436
H -1.644903 1.361314 -0.534953
H 0.867883 2.068121 0.235501
H 0.613852 1.254194 -1.312201
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.373041 -0.165795 0.461354
1 C 6.0000 0 12.011 0.623666 -2.317532 -0.339122
2 C 6.0000 0 12.011 -2.058951 -1.286729 0.087873
3 C 6.0000 0 12.011 -1.795713 1.609929 0.247921
4 C 6.0000 0 12.011 0.957321 2.178690 -0.437123
5 H 1.0000 0 1.008 4.250770 -0.327815 -0.365634
6 H 1.0000 0 1.008 2.563951 -0.128451 2.513651
7 H 1.0000 0 1.008 0.969038 -4.044566 0.725107
8 H 1.0000 0 1.008 0.915581 -2.732469 -2.336759
9 H 1.0000 0 1.008 -2.853913 -2.033046 1.834334
10 H 1.0000 0 1.008 -3.311434 -1.843231 -1.447613
11 H 1.0000 0 1.008 -2.182739 2.253032 2.166451
12 H 1.0000 0 1.008 -3.108416 2.572510 -1.010915
13 H 1.0000 0 1.008 1.640062 3.908182 0.445032
14 H 1.0000 0 1.008 1.160013 2.370084 -2.479701
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:45.002
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.01608723041583
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0490204 -0.160490E+02 0.205E-02 13.18 0.0 T
2 -16.0490204 -0.500114E-07 0.122E-02 13.18 2.1 T
3 -16.0490204 -0.715285E-08 0.591E-04 13.18 43.7 T
4 -16.0490204 -0.246786E-09 0.274E-04 13.18 94.3 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6317548 -17.1909
... ... ... ...
9 2.0000 -0.4820936 -13.1184
10 2.0000 -0.4408037 -11.9949
11 2.0000 -0.4382078 -11.9242
12 2.0000 -0.4362017 -11.8697
13 2.0000 -0.4360766 -11.8662
14 2.0000 -0.4210091 -11.4562
15 2.0000 -0.4144723 -11.2784 (HOMO)
16 0.0700262 1.9055 (LUMO)
17 0.0707046 1.9240
18 0.0914037 2.4872
19 0.1318050 3.5866
20 0.1346092 3.6629
... ... ...
30 0.3521963 9.5837
-------------------------------------------------------------
HL-Gap 0.4844985 Eh 13.1839 eV
Fermi-level -0.1722231 Eh -4.6864 eV
SCC (total) 0 d, 0 h, 0 min, 0.009 sec
SCC setup ... 0 min, 0.000 sec ( 1.837%)
Dispersion ... 0 min, 0.000 sec ( 1.201%)
classical contributions ... 0 min, 0.000 sec ( 0.476%)
integral evaluation ... 0 min, 0.002 sec ( 21.513%)
iterations ... 0 min, 0.004 sec ( 44.606%)
molecular gradient ... 0 min, 0.002 sec ( 27.667%)
printout ... 0 min, 0.000 sec ( 2.510%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.814304882812 Eh ::
:: gradient norm 0.001602921921 Eh/a0 ::
:: HOMO-LUMO gap 13.183876432817 eV ::
::.................................................::
:: SCC energy -16.049020413886 Eh ::
:: -> isotropic ES 0.002345852688 Eh ::
:: -> anisotropic ES 0.004257241237 Eh ::
:: -> anisotropic XC 0.009701964224 Eh ::
:: -> dispersion -0.008131094784 Eh ::
:: repulsion energy 0.234705100573 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.814304882812 Eh |
| GRADIENT NORM 0.001602921921 Eh/α |
| HOMO-LUMO GAP 13.183876432817 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:45.024
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.022 sec
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
* ratio c/w: 0.963 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.009 sec
* cpu-time: 0 d, 0 h, 0 min, 0.008 sec
* ratio c/w: 0.907 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.814304882810
------------------------- --------------------
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 90
Current Energy .... -15.814304883 Eh
Current gradient norm .... 0.001602922 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999205442
Lowest eigenvalues of augmented Hessian:
-0.000010844 0.004886037 0.011851371 0.045590400 0.045966844
Length of the computed step .... 0.039887491
The final length of the internal step .... 0.039887491
Converting the step to cartesian space:
Initial RMS(Int)= 0.0042045107
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0057429193 RMS(Int)= 0.0042020683
Iter 1: RMS(Cart)= 0.0000153504 RMS(Int)= 0.0000096794
Iter 2: RMS(Cart)= 0.0000000770 RMS(Int)= 0.0000000700
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000199078 0.0000050000 NO
RMS gradient 0.0001182037 0.0001000000 NO
MAX gradient 0.0004967062 0.0003000000 NO
RMS step 0.0042045107 0.0020000000 NO
MAX step 0.0107828207 0.0040000000 NO
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.10
Max(Dihed) 0.62 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5274 0.000259 -0.0002 1.5272
2. B(C 2,C 1) 1.5375 0.000444 -0.0003 1.5372
3. B(C 3,C 2) 1.5415 0.000497 -0.0003 1.5412
4. B(C 4,C 3) 1.5311 0.000352 -0.0002 1.5309
5. B(C 4,C 0) 1.5253 0.000204 -0.0001 1.5252
6. B(H 5,C 0) 1.0891 -0.000141 0.0000 1.0892
7. B(H 6,C 0) 1.0909 -0.000215 0.0002 1.0911
8. B(H 7,C 1) 1.0889 -0.000189 0.0001 1.0891
9. B(H 8,C 1) 1.0907 -0.000229 0.0002 1.0908
10. B(H 9,C 2) 1.0895 -0.000231 0.0002 1.0897
11. B(H 10,C 2) 1.0891 -0.000234 0.0002 1.0893
12. B(H 11,C 3) 1.0902 -0.000240 0.0001 1.0903
13. B(H 12,C 3) 1.0889 -0.000216 0.0002 1.0891
14. B(H 13,C 4) 1.0891 -0.000160 0.0001 1.0891
15. B(H 14,C 4) 1.0909 -0.000213 0.0002 1.0911
16. A(C 4,C 0,H 5) 112.76 -0.000032 0.08 112.84
17. A(C 1,C 0,C 4) 102.84 0.000032 -0.10 102.74
18. A(C 1,C 0,H 5) 112.51 -0.000031 0.05 112.56
19. A(H 5,C 0,H 6) 108.48 -0.000032 0.07 108.55
20. A(C 1,C 0,H 6) 110.23 0.000051 -0.05 110.18
21. A(C 4,C 0,H 6) 109.94 0.000018 -0.07 109.88
22. A(C 2,C 1,H 8) 110.16 0.000060 -0.00 110.16
23. A(C 2,C 1,H 7) 112.13 -0.000006 -0.01 112.12
24. A(H 7,C 1,H 8) 107.97 -0.000041 0.08 108.05
25. A(C 0,C 1,H 7) 112.37 -0.000022 0.04 112.40
26. A(C 0,C 1,C 2) 104.74 0.000016 -0.06 104.67
27. A(C 0,C 1,H 8) 109.45 -0.000002 -0.06 109.40
28. A(H 9,C 2,H 10) 107.45 -0.000073 0.09 107.54
29. A(C 1,C 2,C 3) 106.11 -0.000070 -0.02 106.08
30. A(C 1,C 2,H 10) 110.87 0.000011 0.01 110.88
31. A(C 3,C 2,H 9) 110.41 0.000036 0.00 110.41
32. A(C 1,C 2,H 9) 110.64 0.000052 -0.05 110.60
33. A(C 3,C 2,H 10) 111.40 0.000048 -0.03 111.37
34. A(H 11,C 3,H 12) 107.69 -0.000060 0.09 107.78
35. A(C 4,C 3,H 12) 111.73 -0.000007 0.01 111.74
36. A(C 2,C 3,H 12) 111.96 0.000018 -0.01 111.94
37. A(C 4,C 3,H 11) 109.75 0.000030 -0.06 109.69
38. A(C 2,C 3,H 11) 110.16 0.000059 0.00 110.16
39. A(C 2,C 3,C 4) 105.57 -0.000036 -0.04 105.53
40. A(H 13,C 4,H 14) 108.30 -0.000032 0.08 108.38
41. A(C 3,C 4,H 14) 110.27 0.000062 -0.02 110.24
42. A(C 0,C 4,H 14) 109.64 -0.000008 -0.07 109.57
43. A(C 3,C 4,H 13) 112.29 -0.000025 0.02 112.31
44. A(C 0,C 4,H 13) 112.77 -0.000032 0.07 112.84
45. A(C 0,C 4,C 3) 103.51 0.000041 -0.09 103.42
46. D(H 7,C 1,C 0,H 5) 79.41 0.000015 -0.36 79.05
47. D(H 7,C 1,C 0,H 6) -41.81 0.000042 -0.45 -42.27
48. D(C 2,C 1,C 0,H 5) -158.63 0.000005 -0.38 -159.01
49. D(H 7,C 1,C 0,C 4) -158.99 -0.000019 -0.30 -159.30
50. D(H 8,C 1,C 0,H 6) -161.76 0.000110 -0.55 -162.30
51. D(C 2,C 1,C 0,C 4) -37.03 -0.000029 -0.33 -37.35
52. D(C 2,C 1,C 0,H 6) 80.15 0.000032 -0.48 79.67
53. D(H 8,C 1,C 0,H 5) -40.54 0.000083 -0.45 -40.99
54. D(H 8,C 1,C 0,C 4) 81.06 0.000049 -0.40 80.67
55. D(H 9,C 2,C 1,H 7) 20.69 -0.000052 0.20 20.90
56. D(C 3,C 2,C 1,H 8) -99.25 -0.000037 0.27 -98.99
57. D(C 3,C 2,C 1,C 0) 18.35 -0.000002 0.16 18.52
58. D(H 10,C 2,C 1,H 8) 21.85 -0.000017 0.22 22.07
59. D(H 9,C 2,C 1,H 8) 140.96 -0.000067 0.30 141.27
60. D(H 10,C 2,C 1,H 7) -98.42 -0.000002 0.12 -98.31
61. D(H 10,C 2,C 1,C 0) 139.45 0.000019 0.11 139.57
62. D(C 3,C 2,C 1,H 7) 140.47 -0.000022 0.17 140.64
63. D(H 9,C 2,C 1,C 0) -101.43 -0.000031 0.20 -101.23
64. D(H 12,C 3,C 2,H 9) -111.02 0.000016 -0.02 -111.04
65. D(H 12,C 3,C 2,C 1) 129.05 -0.000024 0.05 129.10
66. D(H 11,C 3,C 2,H 10) 128.08 -0.000045 0.18 128.27
67. D(H 11,C 3,C 2,H 9) 8.78 -0.000008 0.09 8.87
68. D(C 4,C 3,C 2,H 9) 127.20 0.000037 0.00 127.20
69. D(C 4,C 3,C 2,C 1) 7.27 -0.000003 0.07 7.34
70. D(H 11,C 3,C 2,C 1) -111.15 -0.000048 0.16 -110.99
71. D(H 12,C 3,C 2,H 10) 8.28 -0.000020 0.08 8.36
72. D(C 4,C 3,C 2,H 10) -113.50 0.000001 0.09 -113.40
73. D(H 13,C 4,C 0,C 1) 163.15 0.000023 0.37 163.52
74. D(C 3,C 4,C 0,H 6) -75.83 -0.000039 0.51 -75.32
75. D(C 3,C 4,C 0,H 5) 162.98 0.000011 0.41 163.39
76. D(C 3,C 4,C 0,C 1) 41.55 0.000045 0.37 41.92
77. D(H 14,C 4,C 3,H 12) -34.86 0.000032 -0.38 -35.24
78. D(H 14,C 4,C 3,H 11) -154.24 0.000092 -0.46 -154.70
79. D(H 13,C 4,C 3,H 12) 86.02 0.000017 -0.28 85.74
80. D(H 13,C 4,C 3,H 11) -33.36 0.000077 -0.36 -33.72
81. D(H 13,C 4,C 3,C 2) -152.05 0.000012 -0.31 -152.37
82. D(C 0,C 4,C 3,H 12) -152.07 -0.000009 -0.24 -152.30
83. D(C 0,C 4,C 3,H 11) 88.56 0.000051 -0.32 88.23
84. D(C 0,C 4,C 3,C 2) -30.14 -0.000014 -0.27 -30.41
85. D(H 14,C 4,C 0,H 6) 166.52 -0.000129 0.62 167.14
86. D(H 14,C 4,C 0,H 5) 45.33 -0.000079 0.52 45.85
87. D(H 14,C 4,C 3,C 2) 87.07 0.000027 -0.41 86.66
88. D(H 14,C 4,C 0,C 1) -76.10 -0.000045 0.48 -75.62
89. D(H 13,C 4,C 0,H 6) 45.77 -0.000061 0.51 46.28
90. D(H 13,C 4,C 0,H 5) -75.42 -0.000011 0.41 -75.01
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.254764 -0.087506 0.246357
C 0.330312 -1.225457 -0.181258
C -1.088902 -0.680693 0.046834
C -0.949381 0.851790 0.132471
C 0.506536 1.151901 -0.233475
H 2.250907 -0.173582 -0.185613
H 1.348285 -0.066771 1.333273
H 0.513007 -2.141451 0.378820
H 0.485140 -1.439720 -1.239568
H -1.507362 -1.076489 0.971842
H -1.752602 -0.974004 -0.765631
H -1.150114 1.191161 1.149001
H -1.645670 1.361592 -0.531936
H 0.868338 2.069444 0.228533
H 0.612033 1.246555 -1.315330
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.371160 -0.165363 0.465548
1 C 6.0000 0 12.011 0.624199 -2.315778 -0.342528
2 C 6.0000 0 12.011 -2.057726 -1.286324 0.088503
3 C 6.0000 0 12.011 -1.794069 1.609650 0.250334
4 C 6.0000 0 12.011 0.957214 2.176778 -0.441204
5 H 1.0000 0 1.008 4.253597 -0.328022 -0.350757
6 H 1.0000 0 1.008 2.547890 -0.126179 2.519521
7 H 1.0000 0 1.008 0.969442 -4.046755 0.715866
8 H 1.0000 0 1.008 0.916781 -2.720677 -2.342445
9 H 1.0000 0 1.008 -2.848501 -2.034269 1.836515
10 H 1.0000 0 1.008 -3.311937 -1.840600 -1.446833
11 H 1.0000 0 1.008 -2.173400 2.250968 2.171298
12 H 1.0000 0 1.008 -3.109866 2.573036 -1.005213
13 H 1.0000 0 1.008 1.640920 3.910683 0.431865
14 H 1.0000 0 1.008 1.156575 2.355647 -2.485614
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:45.073
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.94212220679923
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0489182 -0.160489E+02 0.136E-02 13.19 0.0 T
2 -16.0489182 -0.127713E-07 0.804E-03 13.19 3.2 T
3 -16.0489182 -0.358794E-08 0.399E-04 13.19 64.7 T
4 -16.0489182 -0.197563E-09 0.195E-04 13.19 132.3 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6318700 -17.1941
... ... ... ...
9 2.0000 -0.4821051 -13.1187
10 2.0000 -0.4407362 -11.9930
11 2.0000 -0.4380500 -11.9199
12 2.0000 -0.4362018 -11.8697
13 2.0000 -0.4360772 -11.8663
14 2.0000 -0.4211887 -11.4611
15 2.0000 -0.4145210 -11.2797 (HOMO)
16 0.0701668 1.9093 (LUMO)
17 0.0709287 1.9301
18 0.0914226 2.4877
19 0.1321255 3.5953
20 0.1343143 3.6549
... ... ...
30 0.3523020 9.5866
-------------------------------------------------------------
HL-Gap 0.4846878 Eh 13.1890 eV
Fermi-level -0.1721771 Eh -4.6852 eV
SCC (total) 0 d, 0 h, 0 min, 0.007 sec
SCC setup ... 0 min, 0.000 sec ( 1.641%)
Dispersion ... 0 min, 0.000 sec ( 1.040%)
classical contributions ... 0 min, 0.000 sec ( 0.343%)
integral evaluation ... 0 min, 0.001 sec ( 14.755%)
iterations ... 0 min, 0.003 sec ( 37.245%)
molecular gradient ... 0 min, 0.003 sec ( 36.193%)
printout ... 0 min, 0.000 sec ( 5.602%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.814311679880 Eh ::
:: gradient norm 0.001141863631 Eh/a0 ::
:: HOMO-LUMO gap 13.189027371246 eV ::
::.................................................::
:: SCC energy -16.048918175778 Eh ::
:: -> isotropic ES 0.002346087271 Eh ::
:: -> anisotropic ES 0.004248869227 Eh ::
:: -> anisotropic XC 0.009715009573 Eh ::
:: -> dispersion -0.008133598494 Eh ::
:: repulsion energy 0.234596097647 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.814311679880 Eh |
| GRADIENT NORM 0.001141863631 Eh/α |
| HOMO-LUMO GAP 13.189027371246 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:45.088
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.015 sec
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec
* ratio c/w: 0.944 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.007 sec
* cpu-time: 0 d, 0 h, 0 min, 0.007 sec
* ratio c/w: 0.894 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.814311679880
------------------------- --------------------
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 15
Number of internal coordinates .... 90
Current Energy .... -15.814311680 Eh
Current gradient norm .... 0.001141864 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999880028
Lowest eigenvalues of augmented Hessian:
-0.000002546 0.004105100 0.011851528 0.045612633 0.045945469
Length of the computed step .... 0.015491507
The final length of the internal step .... 0.015491507
Converting the step to cartesian space:
Initial RMS(Int)= 0.0016329482
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0020702309 RMS(Int)= 0.0016326180
Iter 1: RMS(Cart)= 0.0000019856 RMS(Int)= 0.0000012638
Iter 2: RMS(Cart)= 0.0000000036 RMS(Int)= 0.0000000032
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000067971 0.0000050000 NO
RMS gradient 0.0000635176 0.0001000000 YES
MAX gradient 0.0002263290 0.0003000000 YES
RMS step 0.0016329482 0.0020000000 YES
MAX step 0.0038269066 0.0040000000 YES
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.22 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5272 0.000144 -0.0002 1.5270
2. B(C 2,C 1) 1.5372 0.000213 -0.0003 1.5369
3. B(C 3,C 2) 1.5412 0.000226 -0.0003 1.5409
4. B(C 4,C 3) 1.5309 0.000183 -0.0003 1.5306
5. B(C 4,C 0) 1.5252 0.000137 -0.0002 1.5250
6. B(H 5,C 0) 1.0892 -0.000064 0.0001 1.0893
7. B(H 6,C 0) 1.0911 -0.000090 0.0002 1.0913
8. B(H 7,C 1) 1.0891 -0.000071 0.0001 1.0892
9. B(H 8,C 1) 1.0908 -0.000124 0.0002 1.0910
10. B(H 9,C 2) 1.0897 -0.000118 0.0002 1.0899
11. B(H 10,C 2) 1.0893 -0.000103 0.0002 1.0895
12. B(H 11,C 3) 1.0903 -0.000135 0.0002 1.0905
13. B(H 12,C 3) 1.0891 -0.000082 0.0001 1.0892
14. B(H 13,C 4) 1.0891 -0.000067 0.0001 1.0892
15. B(H 14,C 4) 1.0911 -0.000102 0.0002 1.0913
16. A(C 4,C 0,H 5) 112.84 -0.000002 0.03 112.87
17. A(C 1,C 0,C 4) 102.74 -0.000006 -0.03 102.70
18. A(C 1,C 0,H 5) 112.56 -0.000029 0.03 112.59
19. A(H 5,C 0,H 6) 108.55 0.000013 0.01 108.56
20. A(C 1,C 0,H 6) 110.18 0.000040 -0.03 110.15
21. A(C 4,C 0,H 6) 109.88 -0.000017 -0.01 109.86
22. A(C 2,C 1,H 8) 110.16 0.000084 -0.04 110.12
23. A(C 2,C 1,H 7) 112.13 -0.000058 0.03 112.15
24. A(H 7,C 1,H 8) 108.05 0.000025 0.00 108.06
25. A(C 0,C 1,H 7) 112.41 -0.000005 0.03 112.44
26. A(C 0,C 1,C 2) 104.67 0.000002 -0.02 104.65
27. A(C 0,C 1,H 8) 109.40 -0.000048 -0.01 109.38
28. A(H 9,C 2,H 10) 107.54 0.000017 0.01 107.54
29. A(C 1,C 2,C 3) 106.08 -0.000026 -0.01 106.08
30. A(C 1,C 2,H 10) 110.88 0.000015 0.01 110.89
31. A(C 3,C 2,H 9) 110.41 0.000046 -0.02 110.40
32. A(C 1,C 2,H 9) 110.60 -0.000021 -0.00 110.59
33. A(C 3,C 2,H 10) 111.37 -0.000031 0.01 111.38
34. A(H 11,C 3,H 12) 107.78 0.000021 0.00 107.78
35. A(C 4,C 3,H 12) 111.74 -0.000005 0.03 111.77
36. A(C 2,C 3,H 12) 111.94 -0.000048 0.03 111.97
37. A(C 4,C 3,H 11) 109.69 -0.000027 -0.02 109.67
38. A(C 2,C 3,H 11) 110.16 0.000081 -0.04 110.12
39. A(C 2,C 3,C 4) 105.53 -0.000020 -0.01 105.52
40. A(H 13,C 4,H 14) 108.38 0.000022 0.01 108.39
41. A(C 3,C 4,H 14) 110.24 0.000071 -0.03 110.21
42. A(C 0,C 4,H 14) 109.57 -0.000049 -0.01 109.57
43. A(C 3,C 4,H 13) 112.31 -0.000053 0.03 112.34
44. A(C 0,C 4,H 13) 112.84 0.000003 0.03 112.87
45. A(C 0,C 4,C 3) 103.42 0.000007 -0.03 103.39
46. D(H 7,C 1,C 0,H 5) 79.05 0.000048 -0.17 78.88
47. D(H 7,C 1,C 0,H 6) -42.27 0.000023 -0.18 -42.45
48. D(C 2,C 1,C 0,H 5) -159.01 -0.000024 -0.13 -159.14
49. D(H 7,C 1,C 0,C 4) -159.30 0.000027 -0.14 -159.43
50. D(H 8,C 1,C 0,H 6) -162.30 0.000026 -0.20 -162.50
51. D(C 2,C 1,C 0,C 4) -37.35 -0.000045 -0.09 -37.45
52. D(C 2,C 1,C 0,H 6) 79.67 -0.000050 -0.14 79.53
53. D(H 8,C 1,C 0,H 5) -40.99 0.000052 -0.19 -41.17
54. D(H 8,C 1,C 0,C 4) 80.67 0.000031 -0.15 80.51
55. D(H 9,C 2,C 1,H 7) 20.90 -0.000047 0.12 21.01
56. D(C 3,C 2,C 1,H 8) -98.99 0.000032 0.09 -98.90
57. D(C 3,C 2,C 1,C 0) 18.52 0.000018 0.05 18.56
58. D(H 10,C 2,C 1,H 8) 22.07 -0.000013 0.11 22.17
59. D(H 9,C 2,C 1,H 8) 141.27 0.000004 0.11 141.38
60. D(H 10,C 2,C 1,H 7) -98.31 -0.000063 0.11 -98.20
61. D(H 10,C 2,C 1,C 0) 139.57 -0.000026 0.06 139.63
62. D(C 3,C 2,C 1,H 7) 140.64 -0.000019 0.09 140.73
63. D(H 9,C 2,C 1,C 0) -101.23 -0.000010 0.07 -101.16
64. D(H 12,C 3,C 2,H 9) -111.04 -0.000056 0.05 -110.99
65. D(H 12,C 3,C 2,C 1) 129.10 -0.000040 0.07 129.17
66. D(H 11,C 3,C 2,H 10) 128.27 0.000025 0.05 128.32
67. D(H 11,C 3,C 2,H 9) 8.87 -0.000006 0.05 8.92
68. D(C 4,C 3,C 2,H 9) 127.20 -0.000009 0.00 127.21
69. D(C 4,C 3,C 2,C 1) 7.34 0.000007 0.02 7.36
70. D(H 11,C 3,C 2,C 1) -110.99 0.000010 0.06 -110.93
71. D(H 12,C 3,C 2,H 10) 8.36 -0.000025 0.06 8.42
72. D(C 4,C 3,C 2,H 10) -113.40 0.000022 0.01 -113.39
73. D(H 13,C 4,C 0,C 1) 163.52 -0.000002 0.14 163.66
74. D(C 3,C 4,C 0,H 6) -75.32 0.000020 0.16 -75.16
75. D(C 3,C 4,C 0,H 5) 163.39 0.000017 0.14 163.53
76. D(C 3,C 4,C 0,C 1) 41.92 0.000056 0.11 42.03
77. D(H 14,C 4,C 3,H 12) -35.24 0.000018 -0.17 -35.40
78. D(H 14,C 4,C 3,H 11) -154.70 0.000013 -0.18 -154.88
79. D(H 13,C 4,C 3,H 12) 85.74 0.000060 -0.16 85.58
80. D(H 13,C 4,C 3,H 11) -33.72 0.000055 -0.17 -33.90
81. D(H 13,C 4,C 3,C 2) -152.37 -0.000015 -0.12 -152.48
82. D(C 0,C 4,C 3,H 12) -152.30 0.000039 -0.13 -152.43
83. D(C 0,C 4,C 3,H 11) 88.23 0.000034 -0.14 88.10
84. D(C 0,C 4,C 3,C 2) -30.41 -0.000035 -0.08 -30.49
85. D(H 14,C 4,C 0,H 6) 167.14 -0.000042 0.22 167.36
86. D(H 14,C 4,C 0,H 5) 45.85 -0.000046 0.20 46.05
87. D(H 14,C 4,C 3,C 2) 86.66 -0.000057 -0.12 86.54
88. D(H 14,C 4,C 0,C 1) -75.62 -0.000007 0.17 -75.45
89. D(H 13,C 4,C 0,H 6) 46.28 -0.000038 0.20 46.47
90. D(H 13,C 4,C 0,H 5) -75.01 -0.000041 0.17 -74.84
----------------------------------------------------------------------------
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 5 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.254359 -0.087377 0.247155
C 0.330425 -1.225019 -0.181593
C -1.088479 -0.680500 0.046806
C -0.948922 0.851627 0.132567
C 0.506553 1.151472 -0.234149
H 2.251512 -0.173549 -0.182679
H 1.345388 -0.066448 1.334450
H 0.513299 -2.142065 0.376923
H 0.484946 -1.437484 -1.240528
H -1.506574 -1.076197 0.972249
H -1.752594 -0.973990 -0.765485
H -1.148462 1.190193 1.149840
H -1.646034 1.362100 -0.530685
H 0.868686 2.069982 0.225902
H 0.611188 1.244027 -1.316453
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 2.370395 -0.165119 0.467056
1 C 6.0000 0 12.011 0.624412 -2.314951 -0.343162
2 C 6.0000 0 12.011 -2.056928 -1.285958 0.088450
3 C 6.0000 0 12.011 -1.793202 1.609341 0.250515
4 C 6.0000 0 12.011 0.957247 2.175966 -0.442477
5 H 1.0000 0 1.008 4.254741 -0.327960 -0.345213
6 H 1.0000 0 1.008 2.542415 -0.125568 2.521746
7 H 1.0000 0 1.008 0.969995 -4.047917 0.712281
8 H 1.0000 0 1.008 0.916414 -2.716451 -2.344258
9 H 1.0000 0 1.008 -2.847013 -2.033718 1.837284
10 H 1.0000 0 1.008 -3.311923 -1.840575 -1.446556
11 H 1.0000 0 1.008 -2.170279 2.249138 2.172882
12 H 1.0000 0 1.008 -3.110554 2.573997 -1.002848
13 H 1.0000 0 1.008 1.641579 3.911699 0.426893
14 H 1.0000 0 1.008 1.154978 2.350870 -2.487736
-----------------------------------------------------------
| ===================== |
| 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 2022/07/22 at 18:47:45.143
-------------------------------------------------
| 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 --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 15
number of electrons : 30
charge : 0
spin : 0.0
first test random number : 0.44644092075084
ID Z sym. atoms
1 6 C 1-5
2 1 H 6-15
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
q/qsh data taken from xtbrestart
CAMM data taken from xtbrestart
...................................................
: SETUP :
:.................................................:
: # basis functions 30 :
: # atomic orbitals 30 :
: # shells 20 :
: # electrons 30 :
: max. iterations 250 :
: Hamiltonian GFN2-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 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -16.0488369 -0.160488E+02 0.500E-03 13.20 0.0 T
2 -16.0488369 -0.731859E-08 0.298E-03 13.20 8.7 T
3 -16.0488369 -0.448981E-09 0.228E-04 13.20 113.0 T
4 -16.0488369 -0.946798E-11 0.689E-05 13.20 374.8 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6319477 -17.1962
... ... ... ...
9 2.0000 -0.4821074 -13.1188
10 2.0000 -0.4407302 -11.9929
11 2.0000 -0.4380154 -11.9190
12 2.0000 -0.4362468 -11.8709
13 2.0000 -0.4361111 -11.8672
14 2.0000 -0.4212283 -11.4622
15 2.0000 -0.4144836 -11.2787 (HOMO)
16 0.0704309 1.9165 (LUMO)
17 0.0711941 1.9373
18 0.0912106 2.4820
19 0.1322569 3.5989
20 0.1341636 3.6508
... ... ...
30 0.3520732 9.5804
-------------------------------------------------------------
HL-Gap 0.4849145 Eh 13.1952 eV
Fermi-level -0.1720264 Eh -4.6811 eV
SCC (total) 0 d, 0 h, 0 min, 0.009 sec
SCC setup ... 0 min, 0.000 sec ( 1.176%)
Dispersion ... 0 min, 0.000 sec ( 0.759%)
classical contributions ... 0 min, 0.000 sec ( 0.301%)
integral evaluation ... 0 min, 0.001 sec ( 13.271%)
iterations ... 0 min, 0.004 sec ( 42.488%)
molecular gradient ... 0 min, 0.003 sec ( 40.125%)
printout ... 0 min, 0.000 sec ( 1.776%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -15.814313366053 Eh ::
:: gradient norm 0.000497848720 Eh/a0 ::
:: HOMO-LUMO gap 13.195196441405 eV ::
::.................................................::
:: SCC energy -16.048836878888 Eh ::
:: -> isotropic ES 0.002342725001 Eh ::
:: -> anisotropic ES 0.004244905299 Eh ::
:: -> anisotropic XC 0.009717418625 Eh ::
:: -> dispersion -0.008134806430 Eh ::
:: repulsion energy 0.234513126374 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -15.814313366053 Eh |
| GRADIENT NORM 0.000497848720 Eh/α |
| HOMO-LUMO GAP 13.195196441405 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/22 at 18:47:45.164
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.021 sec
* cpu-time: 0 d, 0 h, 0 min, 0.020 sec
* ratio c/w: 0.963 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.009 sec
* cpu-time: 0 d, 0 h, 0 min, 0.008 sec
* ratio c/w: 0.919 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -15.814313366050
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
Timings for individual modules:
Sum of individual times ... 0.482 sec (= 0.008 min)
Geometry relaxation ... 0.168 sec (= 0.003 min) 34.8 %
XTB module ... 0.314 sec (= 0.005 min) 65.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 722 msec