diff --git a/README.md b/README.md index c57fa6c..bad923b 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,8 @@ This software is developed for decreasing the barrier in using popular open-sour 4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm) 5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en) 6. [Quantum Espresso](https://www.quantum-espresso.org/) -7. [xTB via Orca](https://github.com/grimme-lab/xtb) +7. [xTB](https://github.com/grimme-lab/xtb) +8. [Open Babel](http://openbabel.org/wiki/Main_Page) ## About CMMDE CMMDE is a set of tools based on Python for running computational jobs, as well as analyzing, visualizing, and post-processing the results in free/libre and open source applications for computational molecular & material design. @@ -47,3 +48,4 @@ cd CMMDE chmod +x install.sh ./install.sh ``` + diff --git a/README.pdf b/README.pdf new file mode 100644 index 0000000..c13a79a Binary files /dev/null and b/README.pdf differ diff --git a/bin/cmmde.py b/bin/cmmde.py index 90c5f64..70a60cb 100755 --- a/bin/cmmde.py +++ b/bin/cmmde.py @@ -9,6 +9,7 @@ from cmmde_mdpro import proprep, ligprep from cmmde_dftb import poscar2gen, vasp2gen, dftb from cmmde_qe import qe from cmmde_nw import nwchem +from cmmde_xtb import xtb import time @@ -113,6 +114,20 @@ parser.add_argument('-nlig','--nligands',type=int,help='Jumlah ligan yang akan d parser.add_argument('-solvent','--solvent',type=str,default='none',help='Pelarut yang digunakan dalam perhitungan.') # Input untuk simulasi MD sistem protein parser.add_argument('-protein','--protein',type=str,help='Struktur protein dalam format pdb') +# Input untuk perkiraan jalur reaksi menggunakan xTB +parser.add_argument('-nrun','--nrun',type=int,default=1,help='Jumlah banyaknya sampling path yang dilakukan. Default: 1.') +parser.add_argument('-npoint','--npoint',type=int,default=25,help='Jumlah banyaknya titik untuk interpolasi jalur reaksi. Default: 25.') +parser.add_argument('-anopt','--anopt',type=int,default=10,help='Jumlah maksimum step optimasi geometri yang dilakukan. Default: 10.') +parser.add_argument('-kpush','--kpush',type=float,default=0.003,help='Faktor skala untuk variasi nilai RMSD. Default: 0.003 atomic unit.') +parser.add_argument('-kpull','--kpull',type=float,default=-0.015,help='Tetapan pegas untuk menarik posisi atom. Default: -0.015 atomic unit.') +parser.add_argument('-ppull','--ppull',type=float,default=0.05,help='Kekuatan tarikan pegas teroptimasi. Default: 0.05 atomic unit.') +parser.add_argument('-alp','--alp',type=float,default=1.2,help='Lebar potensial Gaussian dalam satuan Angstrom. Default: 1.2 Angstrom.') +# Scanning geometri menggunkaan xTB standalone +parser.add_argument('-dist','--distance',type=str,default='None',help='Jarak antara dua buah atom dalam format: Serial1,Serial2,Jarak. Contoh: 4,1,1.5.') +parser.add_argument('-ang','--angle',type=str,default='None',help='Sudut antara tiga buah atom dalam format: Serial1,Serial2,Serial3,Sudut. Contoh: 4,1,3,180.') +parser.add_argument('-dih','--dihedral',type=str, default='None',help='Sudut dihedral antara empat buah atom dalam format: Serial1,Serial2,Serial4,Dihedral. Contoh: 4,1,3,2,120.') +parser.add_argument('-scanmode','--scanmode',type=str,default='None',help='Mode scan geometri yang diinginkan. Pilihan: concerted, sequential.') +parser.add_argument('-scan','--scan',type=str,default='None',help='Rentang Scanning dalam format: Titik1,Titik2,JumlahTitik. Contoh:2.5,1.0,100.') # Input untuk perhitungan NEB parser.add_argument('-produk','--produk',type=str,help='Struktur produk yang digunakan dalam interpolasi NEB dalam format koordinat Cartesian.') parser.add_argument('-trans','--transitionstate',type=str,help='Struktur perkiraan keadaan transisi yang digunakan dalam format koordinat Cartesian.') @@ -382,3 +397,7 @@ if opt.job == 'proprep' and opt.software == 'gmx': proprep(opt.protein) if opt.job == 'ligprep' and opt.software == 'gmx': ligprep(opt.ligand,opt.charge) + +# Program XTB Standalone +if opt.software == 'xtb': + xtb(opt.job,geom,opt.nproc,opt.produk,opt.temp,opt.nrun,opt.npoint,opt.anopt,opt.kpush,opt.kpull,opt.ppull,opt.alp,opt.distance,opt.angle,opt.dihedral,opt.scanmode,opt.iter,opt.scan) \ No newline at end of file diff --git a/cmmde_gui/test/naftalena/cmmd.engrad b/cmmde_gui/test/naftalena/cmmd.engrad new file mode 100644 index 0000000..f99ecd7 --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd.engrad @@ -0,0 +1,86 @@ +# +# Number of atoms +# + 18 +# +# The current total energy in Eh +# + -25.474385516520 +# +# The current gradient in Eh/bohr +# + -0.000136215505 + -0.000372377899 + 0.000001125693 + -0.000132249935 + 0.000376634673 + 0.000002669203 + 0.000357078532 + -0.000224212188 + 0.000007912916 + -0.000003964442 + 0.000017074061 + -0.000008976009 + -0.000353164526 + -0.000221756001 + 0.000006723727 + 0.000135880120 + 0.000372858276 + 0.000002848800 + 0.000131832079 + -0.000373743978 + 0.000001854847 + -0.000350246704 + 0.000220407573 + 0.000009477425 + 0.000002173643 + -0.000012418889 + -0.000013471275 + 0.000348731937 + 0.000220360870 + 0.000011264482 + -0.000020605813 + -0.000175411648 + 0.000006625481 + -0.000021212117 + 0.000174448040 + 0.000000948031 + 0.000114956161 + 0.000060577107 + -0.000013873284 + -0.000115141875 + 0.000061148015 + -0.000002672329 + 0.000020795481 + 0.000175133815 + 0.000005963698 + 0.000021199049 + -0.000175385467 + -0.000000735846 + -0.000115264276 + -0.000061390100 + -0.000010707029 + 0.000115418193 + -0.000061946260 + -0.000006978532 +# +# The atomic numbers and current coordinates in Bohr +# + 6 4.5571258 -1.3287702 -0.0053890 + 6 4.5586789 1.3246830 -0.0046449 + 6 2.3301840 2.6290412 -0.0054059 + 6 -0.0043626 1.3419232 -0.0066633 + 6 -2.3374022 2.6317647 -0.0063895 + 6 -4.5674083 1.3299860 -0.0071734 + 6 -4.5689557 -1.3234642 -0.0086870 + 6 -2.3404501 -2.6278162 -0.0090882 + 6 -0.0059212 -1.3406585 -0.0078041 + 6 2.3271077 -2.6305315 -0.0071662 + 1 6.3357317 -2.3312669 -0.0045097 + 1 6.3384594 2.3250895 -0.0035117 + 1 2.3219079 4.6720601 -0.0051436 + 1 -2.3267515 4.6747709 -0.0055138 + 1 -6.3460252 2.3324659 -0.0065981 + 1 -6.3487246 -2.3238910 -0.0095580 + 1 -2.3321575 -4.6708323 -0.0104583 + 1 2.3164424 -4.6735365 -0.0081448 diff --git a/cmmde_gui/test/naftalena/cmmd.gbw b/cmmde_gui/test/naftalena/cmmd.gbw new file mode 100644 index 0000000..66abf8c Binary files /dev/null and b/cmmde_gui/test/naftalena/cmmd.gbw differ diff --git a/cmmde_gui/test/naftalena/cmmd.in b/cmmde_gui/test/naftalena/cmmd.in new file mode 100644 index 0000000..83e0fa1 --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd.in @@ -0,0 +1,8 @@ +#CMMDE generated Orca input file +!XTB2 opt +%pal + nprocs 1 +end + +*xyzfile 0 1 geom.xyz + diff --git a/cmmde_gui/test/naftalena/cmmd.opt b/cmmde_gui/test/naftalena/cmmd.opt new file mode 100644 index 0000000..9d6a881 --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd.opt @@ -0,0 +1,1844 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 5 54 + 4.59420769 -1.31704463 -0.01795240 4.59490689 1.31328407 -0.00684081 + 2.31107837 2.63225622 0.01218873 -0.00411960 1.33614976 0.00848487 + -2.31801366 2.63492074 -0.00258892 -4.60382640 1.31866979 -0.01921851 + -4.60592399 -1.31167781 -0.01014783 -2.32253011 -2.63170820 0.00721875 + -0.00595264 -1.33660329 0.00801244 2.30909416 -2.63459948 -0.00262672 + 6.37149512 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--git a/cmmde_gui/test/naftalena/cmmd.out b/cmmde_gui/test/naftalena/cmmd.out new file mode 100644 index 0000000..53dd49a --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd.out @@ -0,0 +1,2798 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # 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> +| 7> *xyzfile 0 1 geom.xyz +| 8> +| 9> +| 10> ****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 .... 45 +The number of degrees of freedom .... 48 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3919 0.620399 + 2. B(C 2,C 1) 1.3957 0.611948 + 3. B(C 3,C 2) 1.4041 0.593321 + 4. B(C 4,C 3) 1.4042 0.593107 + 5. B(C 5,C 4) 1.3958 0.611539 + 6. B(C 6,C 5) 1.3919 0.620385 + 7. B(C 7,C 6) 1.3957 0.611779 + 8. B(C 8,C 7) 1.4044 0.592500 + 9. B(C 8,C 3) 1.4144 0.571312 + 10. B(C 9,C 8) 1.4045 0.592387 + 11. B(C 9,C 0) 1.3959 0.611495 + 12. B(H 10,C 0) 1.0867 0.364462 + 13. B(H 11,C 1) 1.0868 0.364314 + 14. B(H 12,C 2) 1.0877 0.363213 + 15. B(H 13,C 4) 1.0877 0.363158 + 16. B(H 14,C 5) 1.0868 0.364295 + 17. B(H 15,C 6) 1.0867 0.364450 + 18. B(H 16,C 7) 1.0877 0.363102 + 19. B(H 17,C 9) 1.0877 0.363109 + 20. A(C 9,C 0,H 10) 119.9743 0.352803 + 21. A(C 1,C 0,H 10) 120.0459 0.353668 + 22. A(C 1,C 0,C 9) 119.9797 0.433039 + 23. A(C 0,C 1,C 2) 119.9932 0.433097 + 24. A(C 2,C 1,H 11) 119.9478 0.352823 + 25. A(C 0,C 1,H 11) 120.0588 0.353643 + 26. A(C 1,C 2,C 3) 120.7496 0.429638 + 27. A(C 1,C 2,H 12) 118.9336 0.352642 + 28. A(C 3,C 2,H 12) 120.3164 0.350804 + 29. A(C 2,C 3,C 4) 121.4537 0.427236 + 30. A(C 2,C 3,C 8) 119.2805 0.424382 + 31. A(C 4,C 3,C 8) 119.2655 0.424354 + 32. A(C 5,C 4,H 13) 118.9074 0.352594 + 33. A(C 3,C 4,H 13) 120.3311 0.350774 + 34. A(C 3,C 4,C 5) 120.7608 0.429559 + 35. A(C 6,C 5,H 14) 120.0685 0.353639 + 36. A(C 4,C 5,H 14) 119.9533 0.352780 + 37. A(C 4,C 5,C 6) 119.9782 0.433043 + 38. A(C 7,C 6,H 15) 119.9749 0.352829 + 39. A(C 5,C 6,H 15) 120.0378 0.353664 + 40. A(C 5,C 6,C 7) 119.9871 0.433073 + 41. A(C 8,C 7,H 16) 120.3196 0.350704 + 42. A(C 6,C 7,H 16) 118.9207 0.352608 + 43. A(C 6,C 7,C 8) 120.7594 0.429511 + 44. A(C 7,C 8,C 9) 121.5134 0.427037 + 45. A(C 3,C 8,C 9) 119.2389 0.424262 + 46. A(C 3,C 8,C 7) 119.2471 0.424277 + 47. A(C 8,C 9,H 17) 120.3290 0.350694 + 48. A(C 0,C 9,H 17) 118.9152 0.352581 + 49. A(C 0,C 9,C 8) 120.7553 0.429460 + 50. D(H 11,C 1,C 0,H 10) -0.1152 0.026636 + 51. D(C 2,C 1,C 0,C 9) -0.1863 0.026636 + 52. D(H 11,C 1,C 0,C 9) 179.9457 0.026636 + 53. D(C 2,C 1,C 0,H 10) 179.7528 0.026636 + 54. D(C 3,C 2,C 1,C 0) -0.2982 0.025873 + 55. D(H 12,C 2,C 1,H 11) -0.2122 0.025873 + 56. D(C 3,C 2,C 1,H 11) 179.5700 0.025873 + 57. D(H 12,C 2,C 1,C 0) 179.9197 0.025873 + 58. D(C 8,C 3,C 2,H 12) -179.6590 0.024240 + 59. D(C 4,C 3,C 2,H 12) 0.5392 0.024240 + 60. D(C 4,C 3,C 2,C 1) -179.2400 0.024240 + 61. D(C 8,C 3,C 2,C 1) 0.5619 0.024240 + 62. D(H 13,C 4,C 3,C 2) -0.0185 0.024221 + 63. D(C 5,C 4,C 3,C 8) -0.1324 0.024221 + 64. D(C 5,C 4,C 3,C 2) 179.6695 0.024221 + 65. D(H 13,C 4,C 3,C 8) -179.8204 0.024221 + 66. D(H 14,C 5,C 4,H 13) 0.1419 0.025836 + 67. D(H 14,C 5,C 4,C 3) -179.5504 0.025836 + 68. D(C 6,C 5,C 4,H 13) -179.9345 0.025836 + 69. D(C 6,C 5,C 4,C 3) 0.3732 0.025836 + 70. D(H 15,C 6,C 5,H 14) -0.1351 0.026634 + 71. D(H 15,C 6,C 5,C 4) 179.9414 0.026634 + 72. D(C 7,C 6,C 5,H 14) 179.7141 0.026634 + 73. D(C 7,C 6,C 5,C 4) -0.2094 0.026634 + 74. D(H 16,C 7,C 6,H 15) -0.1353 0.025858 + 75. D(H 16,C 7,C 6,C 5) -179.9845 0.025858 + 76. D(C 8,C 7,C 6,H 15) 179.6551 0.025858 + 77. D(C 8,C 7,C 6,C 5) -0.1942 0.025858 + 78. D(C 9,C 8,C 3,C 2) -0.3436 0.022394 + 79. D(C 7,C 8,C 3,C 4) -0.2658 0.022394 + 80. D(C 7,C 8,C 3,C 2) 179.9279 0.022394 + 81. D(C 9,C 8,C 7,H 16) 0.4962 0.024169 + 82. D(C 9,C 8,C 7,C 6) -179.2913 0.024169 + 83. D(C 3,C 8,C 7,H 16) -179.7817 0.024169 + 84. D(C 3,C 8,C 7,C 6) 0.4308 0.024169 + 85. D(C 9,C 8,C 3,C 4) 179.4627 0.022394 + 86. D(H 17,C 9,C 8,C 7) -0.1604 0.024159 + 87. D(C 0,C 9,C 8,C 7) 179.5884 0.024159 + 88. D(C 0,C 9,C 8,C 3) -0.1337 0.024159 + 89. D(H 17,C 9,C 0,H 10) 0.2154 0.025832 + 90. D(H 17,C 9,C 0,C 1) -179.8454 0.025832 + 91. D(H 17,C 9,C 8,C 3) -179.8825 0.024159 + 92. D(C 8,C 9,C 0,H 10) -179.5369 0.025832 + 93. D(C 8,C 9,C 0,C 1) 0.4023 0.025832 + ----------------------------------------------------------------- + +Number of atoms .... 18 +Number of degrees of freedom .... 93 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.431150 -0.696950 -0.009500 + C 2.431520 0.694960 -0.003620 + C 1.222970 1.392930 0.006450 + C -0.002180 0.707060 0.004490 + C -1.226640 1.394340 -0.001370 + C -2.436240 0.697810 -0.010170 + C -2.437350 -0.694110 -0.005370 + C -1.229030 -1.392640 0.003820 + C -0.003150 -0.707300 0.004240 + C 1.221920 -1.394170 -0.001390 + H 3.371650 -1.241270 -0.021400 + H 3.372300 1.239120 -0.009030 + H 1.243380 2.480380 0.012260 + H -1.246110 2.481860 -0.004220 + H -3.376340 1.243070 -0.022020 + H -3.378530 -1.237370 -0.011250 + H -1.250140 -2.480170 0.007200 + H 1.241860 -2.481720 -0.003600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.594208 -1.317045 -0.017952 + 1 C 6.0000 0 12.011 4.594907 1.313284 -0.006841 + 2 C 6.0000 0 12.011 2.311078 2.632256 0.012189 + 3 C 6.0000 0 12.011 -0.004120 1.336150 0.008485 + 4 C 6.0000 0 12.011 -2.318014 2.634921 -0.002589 + 5 C 6.0000 0 12.011 -4.603826 1.318670 -0.019219 + 6 C 6.0000 0 12.011 -4.605924 -1.311678 -0.010148 + 7 C 6.0000 0 12.011 -2.322530 -2.631708 0.007219 + 8 C 6.0000 0 12.011 -0.005953 -1.336603 0.008012 + 9 C 6.0000 0 12.011 2.309094 -2.634599 -0.002627 + 10 H 1.0000 0 1.008 6.371495 -2.345660 -0.040440 + 11 H 1.0000 0 1.008 6.372723 2.341597 -0.017064 + 12 H 1.0000 0 1.008 2.349648 4.687239 0.023168 + 13 H 1.0000 0 1.008 -2.354807 4.690036 -0.007975 + 14 H 1.0000 0 1.008 -6.380358 2.349062 -0.041612 + 15 H 1.0000 0 1.008 -6.384496 -2.338290 -0.021259 + 16 H 1.0000 0 1.008 -2.362422 -4.686842 0.013606 + 17 H 1.0000 0 1.008 2.346775 -4.689771 -0.006803 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.123 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.16668751951752 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9378305 -0.259378E+02 0.490E+00 2.96 0.0 T + 2 -25.9535669 -0.157364E-01 0.293E+00 2.95 1.0 T + 3 -25.9493759 0.419097E-02 0.679E-01 2.95 1.0 T + 4 -25.9535699 -0.419396E-02 0.302E-01 2.94 1.0 T + 5 -25.9552676 -0.169777E-02 0.375E-02 2.94 1.0 T + 6 -25.9552667 0.971702E-06 0.168E-02 2.94 1.4 T + 7 -25.9552686 -0.194801E-05 0.193E-03 2.94 12.2 T + 8 -25.9552686 -0.364200E-07 0.992E-04 2.94 23.8 T + 9 -25.9552687 -0.123421E-07 0.369E-04 2.94 63.8 T + + *** convergence criteria satisfied after 9 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6472061 -17.6114 + ... ... ... ... + 18 2.0000 -0.4482517 -12.1975 + 19 2.0000 -0.4411147 -12.0033 + 20 2.0000 -0.4226697 -11.5014 + 21 2.0000 -0.4150354 -11.2937 + 22 2.0000 -0.4148640 -11.2890 + 23 2.0000 -0.4003692 -10.8946 + 24 2.0000 -0.3725075 -10.1364 (HOMO) + 25 -0.2643780 -7.1941 (LUMO) + 26 -0.2245099 -6.1092 + 27 -0.1904956 -5.1836 + 28 -0.1480238 -4.0279 + 29 -0.0559986 -1.5238 + ... ... ... + 48 0.6953987 18.9228 + ------------------------------------------------------------- + HL-Gap 0.1081295 Eh 2.9424 eV + Fermi-level -0.3184427 Eh -8.6653 eV + + SCC (total) 0 d, 0 h, 0 min, 0.033 sec + SCC setup ... 0 min, 0.000 sec ( 1.254%) + Dispersion ... 0 min, 0.000 sec ( 0.294%) + classical contributions ... 0 min, 0.000 sec ( 1.349%) + integral evaluation ... 0 min, 0.002 sec ( 7.277%) + iterations ... 0 min, 0.024 sec ( 74.474%) + molecular gradient ... 0 min, 0.005 sec ( 14.910%) + printout ... 0 min, 0.000 sec ( 0.416%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.471091538491 Eh :: + :: gradient norm 0.071009703224 Eh/a0 :: + :: HOMO-LUMO gap 2.942352200933 eV :: + ::.................................................:: + :: SCC energy -25.955268656392 Eh :: + :: -> isotropic ES 0.001051905563 Eh :: + :: -> anisotropic ES 0.003464366745 Eh :: + :: -> anisotropic XC 0.018143941647 Eh :: + :: -> dispersion -0.016596555307 Eh :: + :: repulsion energy 0.484141108861 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.471091538491 Eh | + | GRADIENT NORM 0.071009703224 Eh/α | + | HOMO-LUMO GAP 2.942352200933 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.190 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.067 sec + * cpu-time: 0 d, 0 h, 0 min, 0.030 sec + * ratio c/w: 0.447 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.033 sec + * cpu-time: 0 d, 0 h, 0 min, 0.017 sec + * ratio c/w: 0.526 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.471091538490 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 .... 18 +Number of internal coordinates .... 93 +Current Energy .... -25.471091538 Eh +Current gradient norm .... 0.071009703 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 .... 0.996117656 +Lowest eigenvalues of augmented Hessian: + -0.004132750 0.023561830 0.023760870 0.023823661 0.024903798 +Length of the computed step .... 0.088375005 +The final length of the internal step .... 0.088375005 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0091640611 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0157440434 RMS(Int)= 0.9212153429 + Iter 1: RMS(Cart)= 0.0000674589 RMS(Int)= 0.0000407755 + Iter 2: RMS(Cart)= 0.0000006676 RMS(Int)= 0.0000005505 + Iter 3: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000064 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0050308342 0.0001000000 NO + MAX gradient 0.0221288524 0.0003000000 NO + RMS step 0.0091640611 0.0020000000 NO + MAX step 0.0363998477 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0193 Max(Angles) 0.43 + Max(Dihed) 0.36 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) 1.3919 -0.005403 0.0041 1.3960 + 2. B(C 2,C 1) 1.3957 0.021967 -0.0191 1.3766 + 3. B(C 3,C 2) 1.4041 -0.001118 0.0012 1.4053 + 4. B(C 4,C 3) 1.4042 -0.001033 0.0012 1.4053 + 5. B(C 5,C 4) 1.3958 0.022103 -0.0192 1.3766 + 6. B(C 6,C 5) 1.3919 -0.005402 0.0041 1.3960 + 7. B(C 7,C 6) 1.3957 0.022044 -0.0192 1.3766 + 8. B(C 8,C 7) 1.4044 -0.000763 0.0009 1.4054 + 9. B(C 8,C 3) 1.4144 -0.005120 0.0057 1.4201 + 10. B(C 9,C 8) 1.4045 -0.000731 0.0009 1.4054 + 11. B(C 9,C 0) 1.3959 0.022129 -0.0193 1.3766 + 12. B(H 10,C 0) 1.0867 0.004551 -0.0065 1.0802 + 13. B(H 11,C 1) 1.0868 0.004601 -0.0066 1.0802 + 14. B(H 12,C 2) 1.0877 0.004822 -0.0069 1.0807 + 15. B(H 13,C 4) 1.0877 0.004845 -0.0070 1.0807 + 16. B(H 14,C 5) 1.0868 0.004625 -0.0066 1.0802 + 17. B(H 15,C 6) 1.0867 0.004548 -0.0065 1.0802 + 18. B(H 16,C 7) 1.0877 0.004871 -0.0070 1.0807 + 19. B(H 17,C 9) 1.0877 0.004872 -0.0070 1.0807 + 20. A(C 9,C 0,H 10) 119.97 0.001753 -0.20 119.77 + 21. A(C 1,C 0,H 10) 120.05 0.001159 -0.11 119.94 + 22. A(C 1,C 0,C 9) 119.98 -0.002913 0.31 120.29 + 23. A(C 0,C 1,C 2) 119.99 -0.002826 0.30 120.29 + 24. A(C 2,C 1,H 11) 119.95 0.001658 -0.19 119.76 + 25. A(C 0,C 1,H 11) 120.06 0.001168 -0.11 119.95 + 26. A(C 1,C 2,C 3) 120.75 0.000834 -0.09 120.65 + 27. A(C 1,C 2,H 12) 118.93 -0.002503 0.38 119.32 + 28. A(C 3,C 2,H 12) 120.32 0.001668 -0.29 120.03 + 29. A(C 2,C 3,C 4) 121.45 -0.004232 0.43 121.89 + 30. A(C 2,C 3,C 8) 119.28 0.002144 -0.22 119.06 + 31. A(C 4,C 3,C 8) 119.27 0.002088 -0.21 119.05 + 32. A(C 5,C 4,H 13) 118.91 -0.002544 0.39 119.30 + 33. A(C 3,C 4,H 13) 120.33 0.001700 -0.29 120.04 + 34. A(C 3,C 4,C 5) 120.76 0.000843 -0.10 120.66 + 35. A(C 6,C 5,H 14) 120.07 0.001190 -0.11 119.96 + 36. A(C 4,C 5,H 14) 119.95 0.001688 -0.19 119.76 + 37. A(C 4,C 5,C 6) 119.98 -0.002879 0.31 120.28 + 38. A(C 7,C 6,H 15) 119.97 0.001743 -0.20 119.77 + 39. A(C 5,C 6,H 15) 120.04 0.001137 -0.10 119.93 + 40. A(C 5,C 6,C 7) 119.99 -0.002880 0.30 120.29 + 41. A(C 8,C 7,H 16) 120.32 0.001702 -0.29 120.03 + 42. A(C 6,C 7,H 16) 118.92 -0.002513 0.39 119.31 + 43. A(C 6,C 7,C 8) 120.76 0.000811 -0.10 120.66 + 44. A(C 7,C 8,C 9) 121.51 -0.003997 0.40 121.92 + 45. A(C 3,C 8,C 9) 119.24 0.001981 -0.20 119.04 + 46. A(C 3,C 8,C 7) 119.25 0.002016 -0.20 119.04 + 47. A(C 8,C 9,H 17) 120.33 0.001730 -0.29 120.03 + 48. A(C 0,C 9,H 17) 118.92 -0.002508 0.39 119.30 + 49. A(C 0,C 9,C 8) 120.76 0.000778 -0.09 120.66 + 50. D(H 11,C 1,C 0,H 10) -0.12 -0.000005 0.02 -0.09 + 51. D(C 2,C 1,C 0,C 9) -0.19 -0.000032 0.08 -0.10 + 52. D(H 11,C 1,C 0,C 9) 179.95 0.000031 -0.04 179.91 + 53. D(C 2,C 1,C 0,H 10) 179.75 -0.000068 0.14 179.89 + 54. D(C 3,C 2,C 1,C 0) -0.30 -0.000070 0.17 -0.13 + 55. D(H 12,C 2,C 1,H 11) -0.21 -0.000047 0.10 -0.12 + 56. D(C 3,C 2,C 1,H 11) 179.57 -0.000134 0.28 179.85 + 57. D(H 12,C 2,C 1,C 0) 179.92 0.000016 -0.02 179.90 + 58. D(C 8,C 3,C 2,H 12) -179.66 0.000059 -0.10 -179.76 + 59. D(C 4,C 3,C 2,H 12) 0.54 0.000086 -0.17 0.37 + 60. D(C 4,C 3,C 2,C 1) -179.24 0.000183 -0.36 -179.60 + 61. D(C 8,C 3,C 2,C 1) 0.56 0.000156 -0.29 0.27 + 62. D(H 13,C 4,C 3,C 2) -0.02 0.000044 -0.07 -0.08 + 63. D(C 5,C 4,C 3,C 8) -0.13 -0.000055 0.09 -0.05 + 64. D(C 5,C 4,C 3,C 2) 179.67 -0.000081 0.16 179.83 + 65. D(H 13,C 4,C 3,C 8) -179.82 0.000071 -0.14 -179.96 + 66. D(H 14,C 5,C 4,H 13) 0.14 0.000031 -0.04 0.10 + 67. D(H 14,C 5,C 4,C 3) -179.55 0.000141 -0.26 -179.81 + 68. D(C 6,C 5,C 4,H 13) -179.93 -0.000010 0.03 -179.91 + 69. D(C 6,C 5,C 4,C 3) 0.37 0.000101 -0.19 0.18 + 70. D(H 15,C 6,C 5,H 14) -0.14 -0.000012 0.03 -0.10 + 71. D(H 15,C 6,C 5,C 4) 179.94 0.000028 -0.03 179.91 + 72. D(C 7,C 6,C 5,H 14) 179.71 -0.000078 0.16 179.88 + 73. D(C 7,C 6,C 5,C 4) -0.21 -0.000038 0.09 -0.12 + 74. D(H 16,C 7,C 6,H 15) -0.14 -0.000029 0.06 -0.08 + 75. D(H 16,C 7,C 6,C 5) -179.98 0.000038 -0.07 -180.05 + 76. D(C 8,C 7,C 6,H 15) 179.66 -0.000109 0.23 179.89 + 77. D(C 8,C 7,C 6,C 5) -0.19 -0.000042 0.11 -0.09 + 78. D(C 9,C 8,C 3,C 2) -0.34 -0.000083 0.17 -0.18 + 79. D(C 7,C 8,C 3,C 4) -0.27 -0.000055 0.12 -0.15 + 80. D(C 7,C 8,C 3,C 2) 179.93 -0.000017 0.04 179.97 + 81. D(C 9,C 8,C 7,H 16) 0.50 0.000076 -0.16 0.34 + 82. D(C 9,C 8,C 7,C 6) -179.29 0.000165 -0.34 -179.63 + 83. D(C 3,C 8,C 7,H 16) -179.78 0.000025 -0.04 -179.82 + 84. D(C 3,C 8,C 7,C 6) 0.43 0.000115 -0.21 0.22 + 85. D(C 9,C 8,C 3,C 4) 179.46 -0.000122 0.24 179.70 + 86. D(H 17,C 9,C 8,C 7) -0.16 0.000007 0.01 -0.15 + 87. D(C 0,C 9,C 8,C 7) 179.59 -0.000103 0.20 179.79 + 88. D(C 0,C 9,C 8,C 3) -0.13 -0.000053 0.08 -0.06 + 89. D(H 17,C 9,C 0,H 10) 0.22 0.000043 -0.07 0.15 + 90. D(H 17,C 9,C 0,C 1) -179.85 0.000007 -0.01 -179.86 + 91. D(H 17,C 9,C 8,C 3) -179.88 0.000058 -0.12 -180.00 + 92. D(C 8,C 9,C 0,H 10) -179.54 0.000141 -0.26 -179.80 + 93. D(C 8,C 9,C 0,C 1) 0.40 0.000105 -0.20 0.20 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.414135 -0.699086 -0.006775 + C 2.414821 0.696963 -0.003313 + C 1.226571 1.391929 0.001600 + C -0.002248 0.710122 0.000415 + C -1.230322 1.393304 -0.002910 + C -2.419482 0.699799 -0.007574 + C -2.420363 -0.696257 -0.005261 + C -1.232213 -1.391384 -0.000676 + C -0.003141 -0.709920 -0.000088 + C 1.225136 -1.392847 -0.003148 + H 3.349911 -1.238622 -0.012404 + H 3.351074 1.235770 -0.004726 + H 1.245529 2.472464 0.005901 + H -1.248272 2.473872 -0.003264 + H -3.355040 1.239745 -0.013198 + H -3.356808 -1.234683 -0.007451 + H -1.251490 -2.471930 0.001927 + H 1.243243 -2.473410 -0.003535 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.562053 -1.321081 -0.012803 + 1 C 6.0000 0 12.011 4.563350 1.317068 -0.006261 + 2 C 6.0000 0 12.011 2.317883 2.630365 0.003024 + 3 C 6.0000 0 12.011 -0.004248 1.341937 0.000784 + 4 C 6.0000 0 12.011 -2.324972 2.632963 -0.005498 + 5 C 6.0000 0 12.011 -4.572159 1.322429 -0.014313 + 6 C 6.0000 0 12.011 -4.573822 -1.315735 -0.009942 + 7 C 6.0000 0 12.011 -2.328545 -2.629334 -0.001277 + 8 C 6.0000 0 12.011 -0.005936 -1.341554 -0.000167 + 9 C 6.0000 0 12.011 2.315172 -2.632099 -0.005949 + 10 H 1.0000 0 1.008 6.330413 -2.340656 -0.023440 + 11 H 1.0000 0 1.008 6.332611 2.335267 -0.008931 + 12 H 1.0000 0 1.008 2.353709 4.672280 0.011152 + 13 H 1.0000 0 1.008 -2.358892 4.674940 -0.006168 + 14 H 1.0000 0 1.008 -6.340108 2.342778 -0.024940 + 15 H 1.0000 0 1.008 -6.343447 -2.333212 -0.014081 + 16 H 1.0000 0 1.008 -2.364973 -4.671270 0.003642 + 17 H 1.0000 0 1.008 2.349389 -4.674068 -0.006680 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.249 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.97338280632673 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9786931 -0.259787E+02 0.118E-01 3.13 0.0 T + 2 -25.9787030 -0.990911E-05 0.763E-02 3.13 1.0 T + 3 -25.9786939 0.909114E-05 0.262E-02 3.13 1.0 T + 4 -25.9787067 -0.128128E-04 0.391E-03 3.13 6.0 T + 5 -25.9787069 -0.216495E-06 0.150E-03 3.13 15.7 T + 6 -25.9787069 -0.409635E-09 0.282E-04 3.13 83.5 T + 7 -25.9787069 -0.118472E-08 0.682E-05 3.13 345.6 T + + *** convergence criteria satisfied after 7 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6478438 -17.6287 + ... ... ... ... + 18 2.0000 -0.4501446 -12.2491 + 19 2.0000 -0.4405135 -11.9870 + 20 2.0000 -0.4241827 -11.5426 + 21 2.0000 -0.4148178 -11.2878 + 22 2.0000 -0.4138409 -11.2612 + 23 2.0000 -0.3992694 -10.8647 + 24 2.0000 -0.3754932 -10.2177 (HOMO) + 25 -0.2603377 -7.0841 (LUMO) + 26 -0.2253287 -6.1315 + 27 -0.1874631 -5.1011 + 28 -0.1438227 -3.9136 + 29 -0.0535899 -1.4583 + ... ... ... + 48 0.7057252 19.2038 + ------------------------------------------------------------- + HL-Gap 0.1151555 Eh 3.1335 eV + Fermi-level -0.3179155 Eh -8.6509 eV + + SCC (total) 0 d, 0 h, 0 min, 0.012 sec + SCC setup ... 0 min, 0.000 sec ( 1.173%) + Dispersion ... 0 min, 0.000 sec ( 0.883%) + classical contributions ... 0 min, 0.000 sec ( 0.279%) + integral evaluation ... 0 min, 0.002 sec ( 16.129%) + iterations ... 0 min, 0.005 sec ( 39.377%) + molecular gradient ... 0 min, 0.005 sec ( 40.857%) + printout ... 0 min, 0.000 sec ( 1.212%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.473780378997 Eh :: + :: gradient norm 0.030672666701 Eh/a0 :: + :: HOMO-LUMO gap 3.133541874372 eV :: + ::.................................................:: + :: SCC energy -25.978706936102 Eh :: + :: -> isotropic ES 0.001098325498 Eh :: + :: -> anisotropic ES 0.003287034302 Eh :: + :: -> anisotropic XC 0.017444908307 Eh :: + :: -> dispersion -0.016648746260 Eh :: + :: repulsion energy 0.504889662072 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.473780378997 Eh | + | GRADIENT NORM 0.030672666701 Eh/α | + | HOMO-LUMO GAP 3.133541874372 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.273 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.024 sec + * cpu-time: 0 d, 0 h, 0 min, 0.023 sec + * ratio c/w: 0.976 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.012 sec + * cpu-time: 0 d, 0 h, 0 min, 0.012 sec + * ratio c/w: 0.953 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.473780379000 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 .... 18 +Number of internal coordinates .... 93 +Current Energy .... -25.473780379 Eh +Current gradient norm .... 0.030672667 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 .... 0.998670259 +Lowest eigenvalues of augmented Hessian: + -0.000820603 0.023553763 0.023759735 0.023815039 0.024903442 +Length of the computed step .... 0.051621668 +The final length of the internal step .... 0.051621668 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0053529176 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0056691765 RMS(Int)= 0.9213178531 + Iter 1: RMS(Cart)= 0.0000279178 RMS(Int)= 0.0000204559 + Iter 2: RMS(Cart)= 0.0000001448 RMS(Int)= 0.0000001733 + Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000012 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0026888405 0.0000050000 NO + RMS gradient 0.0017415727 0.0001000000 NO + MAX gradient 0.0065339717 0.0003000000 NO + RMS step 0.0053529176 0.0020000000 NO + MAX step 0.0180089755 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0095 Max(Angles) 0.54 + Max(Dihed) 0.28 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) 1.3961 -0.004165 0.0052 1.4012 + 2. B(C 2,C 1) 1.3766 0.006498 -0.0095 1.3671 + 3. B(C 3,C 2) 1.4053 -0.002635 0.0035 1.4088 + 4. B(C 4,C 3) 1.4053 -0.002613 0.0034 1.4088 + 5. B(C 5,C 4) 1.3766 0.006530 -0.0095 1.3671 + 6. B(C 6,C 5) 1.3961 -0.004165 0.0052 1.4012 + 7. B(C 7,C 6) 1.3766 0.006508 -0.0095 1.3671 + 8. B(C 8,C 7) 1.4054 -0.002571 0.0034 1.4087 + 9. B(C 8,C 3) 1.4200 -0.001107 0.0022 1.4223 + 10. B(C 9,C 8) 1.4054 -0.002557 0.0034 1.4087 + 11. B(C 9,C 0) 1.3766 0.006534 -0.0095 1.3671 + 12. B(H 10,C 0) 1.0802 -0.000064 -0.0004 1.0798 + 13. B(H 11,C 1) 1.0802 -0.000047 -0.0004 1.0798 + 14. B(H 12,C 2) 1.0807 0.000088 -0.0007 1.0800 + 15. B(H 13,C 4) 1.0807 0.000088 -0.0007 1.0800 + 16. B(H 14,C 5) 1.0802 -0.000052 -0.0004 1.0798 + 17. B(H 15,C 6) 1.0802 -0.000059 -0.0004 1.0798 + 18. B(H 16,C 7) 1.0807 0.000088 -0.0007 1.0800 + 19. B(H 17,C 9) 1.0807 0.000085 -0.0007 1.0800 + 20. A(C 9,C 0,H 10) 119.77 -0.000321 0.08 119.85 + 21. A(C 1,C 0,H 10) 119.94 0.000873 -0.18 119.76 + 22. A(C 1,C 0,C 9) 120.29 -0.000553 0.10 120.39 + 23. A(C 0,C 1,C 2) 120.29 -0.000529 0.09 120.39 + 24. A(C 2,C 1,H 11) 119.76 -0.000359 0.09 119.85 + 25. A(C 0,C 1,H 11) 119.95 0.000888 -0.19 119.76 + 26. A(C 1,C 2,C 3) 120.65 -0.000242 0.05 120.70 + 27. A(C 1,C 2,H 12) 119.32 -0.002015 0.49 119.81 + 28. A(C 3,C 2,H 12) 120.03 0.002257 -0.54 119.49 + 29. A(C 2,C 3,C 4) 121.89 -0.001598 0.29 122.18 + 30. A(C 2,C 3,C 8) 119.06 0.000812 -0.15 118.91 + 31. A(C 4,C 3,C 8) 119.05 0.000786 -0.14 118.91 + 32. A(C 5,C 4,H 13) 119.30 -0.002051 0.50 119.80 + 33. A(C 3,C 4,H 13) 120.04 0.002275 -0.54 119.50 + 34. A(C 3,C 4,C 5) 120.66 -0.000224 0.04 120.71 + 35. A(C 6,C 5,H 14) 119.95 0.000904 -0.19 119.77 + 36. A(C 4,C 5,H 14) 119.76 -0.000348 0.09 119.85 + 37. A(C 4,C 5,C 6) 120.29 -0.000556 0.10 120.38 + 38. A(C 7,C 6,H 15) 119.77 -0.000322 0.08 119.86 + 39. A(C 5,C 6,H 15) 119.93 0.000859 -0.18 119.76 + 40. A(C 5,C 6,C 7) 120.29 -0.000538 0.09 120.39 + 41. A(C 8,C 7,H 16) 120.03 0.002256 -0.54 119.49 + 42. A(C 6,C 7,H 16) 119.31 -0.002032 0.49 119.80 + 43. A(C 6,C 7,C 8) 120.66 -0.000224 0.04 120.71 + 44. A(C 7,C 8,C 9) 121.92 -0.001498 0.27 122.19 + 45. A(C 3,C 8,C 9) 119.04 0.000742 -0.13 118.90 + 46. A(C 3,C 8,C 7) 119.04 0.000756 -0.14 118.91 + 47. A(C 8,C 9,H 17) 120.03 0.002270 -0.54 119.49 + 48. A(C 0,C 9,H 17) 119.30 -0.002038 0.50 119.80 + 49. A(C 0,C 9,C 8) 120.66 -0.000232 0.04 120.71 + 50. D(H 11,C 1,C 0,H 10) -0.09 -0.000014 0.04 -0.05 + 51. D(C 2,C 1,C 0,C 9) -0.10 -0.000022 0.07 -0.03 + 52. D(H 11,C 1,C 0,C 9) 179.91 -0.000012 0.04 179.95 + 53. D(C 2,C 1,C 0,H 10) 179.89 -0.000024 0.08 179.97 + 54. D(C 3,C 2,C 1,C 0) -0.13 -0.000032 0.11 -0.03 + 55. D(H 12,C 2,C 1,H 11) -0.12 -0.000026 0.08 -0.03 + 56. D(C 3,C 2,C 1,H 11) 179.85 -0.000041 0.14 179.99 + 57. D(H 12,C 2,C 1,C 0) 179.90 -0.000016 0.05 179.95 + 58. D(C 8,C 3,C 2,H 12) -179.76 0.000048 -0.15 -179.91 + 59. D(C 4,C 3,C 2,H 12) 0.37 0.000069 -0.23 0.14 + 60. D(C 4,C 3,C 2,C 1) -179.60 0.000086 -0.28 -179.89 + 61. D(C 8,C 3,C 2,C 1) 0.27 0.000065 -0.21 0.06 + 62. D(H 13,C 4,C 3,C 2) -0.08 -0.000003 0.02 -0.07 + 63. D(C 5,C 4,C 3,C 8) -0.05 -0.000018 0.05 0.00 + 64. D(C 5,C 4,C 3,C 2) 179.83 -0.000039 0.12 179.95 + 65. D(H 13,C 4,C 3,C 8) -179.96 0.000017 -0.06 -180.01 + 66. D(H 14,C 5,C 4,H 13) 0.10 0.000017 -0.05 0.06 + 67. D(H 14,C 5,C 4,C 3) -179.81 0.000048 -0.15 -179.96 + 68. D(C 6,C 5,C 4,H 13) -179.91 0.000015 -0.04 -179.95 + 69. D(C 6,C 5,C 4,C 3) 0.18 0.000046 -0.14 0.04 + 70. D(H 15,C 6,C 5,H 14) -0.10 -0.000016 0.05 -0.05 + 71. D(H 15,C 6,C 5,C 4) 179.91 -0.000014 0.05 179.95 + 72. D(C 7,C 6,C 5,H 14) 179.88 -0.000028 0.09 179.97 + 73. D(C 7,C 6,C 5,C 4) -0.11 -0.000026 0.08 -0.03 + 74. D(H 16,C 7,C 6,H 15) -0.08 -0.000016 0.05 -0.03 + 75. D(H 16,C 7,C 6,C 5) 179.95 -0.000005 0.01 179.96 + 76. D(C 8,C 7,C 6,H 15) 179.89 -0.000031 0.10 179.99 + 77. D(C 8,C 7,C 6,C 5) -0.09 -0.000020 0.07 -0.02 + 78. D(C 9,C 8,C 3,C 2) -0.18 -0.000039 0.13 -0.05 + 79. D(C 7,C 8,C 3,C 4) -0.15 -0.000031 0.10 -0.05 + 80. D(C 7,C 8,C 3,C 2) 179.97 -0.000008 0.03 180.00 + 81. D(C 9,C 8,C 7,H 16) 0.34 0.000063 -0.21 0.13 + 82. D(C 9,C 8,C 7,C 6) -179.63 0.000080 -0.26 -179.89 + 83. D(C 3,C 8,C 7,H 16) -179.82 0.000034 -0.10 -179.92 + 84. D(C 3,C 8,C 7,C 6) 0.22 0.000051 -0.16 0.06 + 85. D(C 9,C 8,C 3,C 4) 179.70 -0.000063 0.20 179.91 + 86. D(H 17,C 9,C 8,C 7) -0.15 -0.000022 0.08 -0.08 + 87. D(C 0,C 9,C 8,C 7) 179.79 -0.000048 0.15 179.95 + 88. D(C 0,C 9,C 8,C 3) -0.06 -0.000019 0.05 -0.01 + 89. D(H 17,C 9,C 0,H 10) 0.15 0.000027 -0.08 0.07 + 90. D(H 17,C 9,C 0,C 1) -179.86 0.000026 -0.08 -179.94 + 91. D(H 17,C 9,C 8,C 3) 180.00 0.000007 -0.03 179.97 + 92. D(C 8,C 9,C 0,H 10) -179.80 0.000051 -0.15 -179.95 + 93. D(C 8,C 9,C 0,C 1) 0.20 0.000049 -0.15 0.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.409372 -0.701688 -0.004234 + C 2.410206 0.699518 -0.002826 + C 1.231309 1.391746 -0.001635 + C -0.002290 0.711390 -0.002322 + C -1.235103 1.393136 -0.003468 + C -2.414829 0.702338 -0.005136 + C -2.415627 -0.698874 -0.004917 + C -1.236757 -1.391091 -0.003651 + C -0.003136 -0.710880 -0.002942 + C 1.229694 -1.392523 -0.003833 + H 3.346481 -1.238191 -0.005706 + H 3.347900 1.234992 -0.002411 + H 1.242874 2.471682 0.000280 + H -1.245553 2.473090 -0.002787 + H -3.351855 1.238953 -0.006690 + H -3.353384 -1.234256 -0.005517 + H -1.248416 -2.471034 -0.002835 + H 1.240154 -2.472478 -0.003851 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.553053 -1.325998 -0.008000 + 1 C 6.0000 0 12.011 4.554629 1.321898 -0.005340 + 2 C 6.0000 0 12.011 2.326836 2.630018 -0.003091 + 3 C 6.0000 0 12.011 -0.004327 1.344333 -0.004389 + 4 C 6.0000 0 12.011 -2.334006 2.632645 -0.006554 + 5 C 6.0000 0 12.011 -4.563365 1.327226 -0.009706 + 6 C 6.0000 0 12.011 -4.564873 -1.320681 -0.009292 + 7 C 6.0000 0 12.011 -2.337132 -2.628781 -0.006899 + 8 C 6.0000 0 12.011 -0.005925 -1.343369 -0.005560 + 9 C 6.0000 0 12.011 2.323785 -2.631486 -0.007243 + 10 H 1.0000 0 1.008 6.323932 -2.339841 -0.010783 + 11 H 1.0000 0 1.008 6.326614 2.333797 -0.004556 + 12 H 1.0000 0 1.008 2.348692 4.670801 0.000530 + 13 H 1.0000 0 1.008 -2.353753 4.673462 -0.005266 + 14 H 1.0000 0 1.008 -6.334088 2.341283 -0.012641 + 15 H 1.0000 0 1.008 -6.336977 -2.332406 -0.010426 + 16 H 1.0000 0 1.008 -2.359164 -4.669577 -0.005357 + 17 H 1.0000 0 1.008 2.343551 -4.672307 -0.007277 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.333 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.04345318901419 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9838240 -0.259838E+02 0.459E-02 3.24 0.0 T + 2 -25.9838283 -0.427914E-05 0.316E-02 3.24 1.0 T + 3 -25.9838285 -0.244542E-06 0.139E-02 3.24 1.7 T + 4 -25.9838300 -0.145765E-05 0.268E-03 3.24 8.8 T + 5 -25.9838301 -0.119389E-06 0.585E-04 3.24 40.3 T + 6 -25.9838301 -0.668404E-09 0.189E-04 3.24 125.0 T + + *** convergence criteria satisfied after 6 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6477817 -17.6270 + ... ... ... ... + 18 2.0000 -0.4508602 -12.2685 + 19 2.0000 -0.4400154 -11.9734 + 20 2.0000 -0.4245491 -11.5526 + 21 2.0000 -0.4150250 -11.2934 + 22 2.0000 -0.4132066 -11.2439 + 23 2.0000 -0.3985369 -10.8447 + 24 2.0000 -0.3771763 -10.2635 (HOMO) + 25 -0.2581651 -7.0250 (LUMO) + 26 -0.2262199 -6.1558 + 27 -0.1865749 -5.0770 + 28 -0.1423450 -3.8734 + 29 -0.0534589 -1.4547 + ... ... ... + 48 0.7043370 19.1660 + ------------------------------------------------------------- + HL-Gap 0.1190112 Eh 3.2385 eV + Fermi-level -0.3176707 Eh -8.6443 eV + + SCC (total) 0 d, 0 h, 0 min, 0.032 sec + SCC setup ... 0 min, 0.000 sec ( 0.657%) + Dispersion ... 0 min, 0.000 sec ( 0.536%) + classical contributions ... 0 min, 0.000 sec ( 0.122%) + integral evaluation ... 0 min, 0.003 sec ( 8.053%) + iterations ... 0 min, 0.024 sec ( 74.607%) + molecular gradient ... 0 min, 0.005 sec ( 15.661%) + printout ... 0 min, 0.000 sec ( 0.327%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.474250159222 Eh :: + :: gradient norm 0.006543841437 Eh/a0 :: + :: HOMO-LUMO gap 3.238459037608 eV :: + ::.................................................:: + :: SCC energy -25.983830088314 Eh :: + :: -> isotropic ES 0.001080584067 Eh :: + :: -> anisotropic ES 0.003252585453 Eh :: + :: -> anisotropic XC 0.017318688710 Eh :: + :: -> dispersion -0.016656196120 Eh :: + :: repulsion energy 0.509542738196 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.474250159222 Eh | + | GRADIENT NORM 0.006543841437 Eh/α | + | HOMO-LUMO GAP 3.238459037608 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.374 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.040 sec + * cpu-time: 0 d, 0 h, 0 min, 0.023 sec + * ratio c/w: 0.562 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.032 sec + * cpu-time: 0 d, 0 h, 0 min, 0.014 sec + * ratio c/w: 0.446 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.474250159220 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 .... 18 +Number of internal coordinates .... 93 +Current Energy .... -25.474250159 Eh +Current gradient norm .... 0.006543841 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 .... 0.999742891 +Lowest eigenvalues of augmented Hessian: + -0.000122927 0.023538168 0.023756831 0.023796272 0.024902673 +Length of the computed step .... 0.022680766 +The final length of the internal step .... 0.022680766 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0023518859 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0036220589 RMS(Int)= 0.9213667356 + Iter 1: RMS(Cart)= 0.0000123355 RMS(Int)= 0.0000094149 + Iter 2: RMS(Cart)= 0.0000000765 RMS(Int)= 0.0000000422 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004697802 0.0000050000 NO + RMS gradient 0.0006559708 0.0001000000 NO + MAX gradient 0.0017532135 0.0003000000 NO + RMS step 0.0023518859 0.0020000000 NO + MAX step 0.0068600029 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0020 Max(Angles) 0.39 + Max(Dihed) 0.11 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) 1.4012 -0.001248 0.0020 1.4032 + 2. B(C 2,C 1) 1.3671 -0.000726 -0.0011 1.3661 + 3. B(C 3,C 2) 1.4088 -0.001037 0.0014 1.4102 + 4. B(C 4,C 3) 1.4088 -0.001043 0.0014 1.4102 + 5. B(C 5,C 4) 1.3671 -0.000740 -0.0010 1.3660 + 6. B(C 6,C 5) 1.4012 -0.001245 0.0020 1.4032 + 7. B(C 7,C 6) 1.3671 -0.000745 -0.0010 1.3660 + 8. B(C 8,C 7) 1.4087 -0.001071 0.0015 1.4102 + 9. B(C 8,C 3) 1.4223 0.001132 -0.0009 1.4214 + 10. B(C 9,C 8) 1.4087 -0.001070 0.0015 1.4102 + 11. B(C 9,C 0) 1.3671 -0.000752 -0.0010 1.3660 + 12. B(H 10,C 0) 1.0798 -0.000464 0.0004 1.0803 + 13. B(H 11,C 1) 1.0798 -0.000466 0.0004 1.0803 + 14. B(H 12,C 2) 1.0800 -0.000593 0.0006 1.0806 + 15. B(H 13,C 4) 1.0800 -0.000593 0.0006 1.0806 + 16. B(H 14,C 5) 1.0798 -0.000471 0.0005 1.0803 + 17. B(H 15,C 6) 1.0798 -0.000461 0.0004 1.0803 + 18. B(H 16,C 7) 1.0800 -0.000594 0.0006 1.0806 + 19. B(H 17,C 9) 1.0800 -0.000595 0.0006 1.0806 + 20. A(C 9,C 0,H 10) 119.85 -0.001023 0.18 120.04 + 21. A(C 1,C 0,H 10) 119.76 0.000599 -0.15 119.61 + 22. A(C 1,C 0,C 9) 120.39 0.000423 -0.03 120.35 + 23. A(C 0,C 1,C 2) 120.39 0.000418 -0.03 120.35 + 24. A(C 2,C 1,H 11) 119.85 -0.001029 0.18 120.03 + 25. A(C 0,C 1,H 11) 119.76 0.000611 -0.15 119.61 + 26. A(C 1,C 2,C 3) 120.70 -0.000382 0.06 120.76 + 27. A(C 1,C 2,H 12) 119.81 -0.001363 0.33 120.14 + 28. A(C 3,C 2,H 12) 119.49 0.001745 -0.39 119.10 + 29. A(C 2,C 3,C 4) 122.18 0.000092 0.05 122.23 + 30. A(C 2,C 3,C 8) 118.91 -0.000043 -0.03 118.88 + 31. A(C 4,C 3,C 8) 118.91 -0.000049 -0.03 118.88 + 32. A(C 5,C 4,H 13) 119.80 -0.001384 0.34 120.13 + 33. A(C 3,C 4,H 13) 119.50 0.001753 -0.39 119.10 + 34. A(C 3,C 4,C 5) 120.71 -0.000369 0.06 120.76 + 35. A(C 6,C 5,H 14) 119.77 0.000619 -0.15 119.61 + 36. A(C 4,C 5,H 14) 119.85 -0.001029 0.18 120.03 + 37. A(C 4,C 5,C 6) 120.38 0.000410 -0.03 120.35 + 38. A(C 7,C 6,H 15) 119.86 -0.001019 0.18 120.04 + 39. A(C 5,C 6,H 15) 119.76 0.000594 -0.15 119.61 + 40. A(C 5,C 6,C 7) 120.39 0.000425 -0.03 120.35 + 41. A(C 8,C 7,H 16) 119.49 0.001737 -0.39 119.10 + 42. A(C 6,C 7,H 16) 119.80 -0.001375 0.33 120.14 + 43. A(C 6,C 7,C 8) 120.71 -0.000362 0.06 120.76 + 44. A(C 7,C 8,C 9) 122.19 0.000113 0.05 122.23 + 45. A(C 3,C 8,C 9) 118.90 -0.000058 -0.02 118.88 + 46. A(C 3,C 8,C 7) 118.91 -0.000056 -0.02 118.88 + 47. A(C 8,C 9,H 17) 119.49 0.001742 -0.39 119.10 + 48. A(C 0,C 9,H 17) 119.80 -0.001384 0.33 120.13 + 49. A(C 0,C 9,C 8) 120.71 -0.000358 0.06 120.76 + 50. D(H 11,C 1,C 0,H 10) -0.05 -0.000011 0.03 -0.02 + 51. D(C 2,C 1,C 0,C 9) -0.03 -0.000006 0.03 -0.00 + 52. D(H 11,C 1,C 0,C 9) 179.95 -0.000012 0.03 179.99 + 53. D(C 2,C 1,C 0,H 10) 179.97 -0.000005 0.03 179.99 + 54. D(C 3,C 2,C 1,C 0) -0.02 -0.000004 0.03 0.00 + 55. D(H 12,C 2,C 1,H 11) -0.03 -0.000007 0.03 -0.00 + 56. D(C 3,C 2,C 1,H 11) 179.99 0.000002 0.02 180.01 + 57. D(H 12,C 2,C 1,C 0) 179.95 -0.000013 0.04 179.99 + 58. D(C 8,C 3,C 2,H 12) -179.91 0.000021 -0.07 -179.99 + 59. D(C 4,C 3,C 2,H 12) 0.14 0.000031 -0.11 0.03 + 60. D(C 4,C 3,C 2,C 1) -179.89 0.000021 -0.10 -179.99 + 61. D(C 8,C 3,C 2,C 1) 0.06 0.000011 -0.06 -0.00 + 62. D(H 13,C 4,C 3,C 2) -0.06 -0.000015 0.04 -0.03 + 63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 0.00 0.01 + 64. D(C 5,C 4,C 3,C 2) 179.95 -0.000009 0.04 179.99 + 65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 -0.00 179.98 + 66. D(H 14,C 5,C 4,H 13) 0.06 0.000011 -0.03 0.02 + 67. D(H 14,C 5,C 4,C 3) -179.96 0.000006 -0.04 -180.00 + 68. D(C 6,C 5,C 4,H 13) -179.95 0.000012 -0.04 -179.98 + 69. D(C 6,C 5,C 4,C 3) 0.04 0.000007 -0.04 -0.00 + 70. D(H 15,C 6,C 5,H 14) -0.05 -0.000011 0.03 -0.02 + 71. D(H 15,C 6,C 5,C 4) 179.96 -0.000012 0.03 179.99 + 72. D(C 7,C 6,C 5,H 14) 179.97 -0.000005 0.03 180.00 + 73. D(C 7,C 6,C 5,C 4) -0.03 -0.000007 0.03 -0.00 + 74. D(H 16,C 7,C 6,H 15) -0.03 -0.000005 0.02 -0.00 + 75. D(H 16,C 7,C 6,C 5) 179.96 -0.000011 0.03 179.99 + 76. D(C 8,C 7,C 6,H 15) 180.00 0.000003 0.01 180.01 + 77. D(C 8,C 7,C 6,C 5) -0.02 -0.000003 0.02 -0.00 + 78. D(C 9,C 8,C 3,C 2) -0.05 -0.000009 0.05 -0.00 + 79. D(C 7,C 8,C 3,C 4) -0.05 -0.000010 0.04 -0.01 + 80. D(C 7,C 8,C 3,C 2) -180.00 -0.000000 0.00 -179.99 + 81. D(C 9,C 8,C 7,H 16) 0.13 0.000028 -0.10 0.02 + 82. D(C 9,C 8,C 7,C 6) -179.89 0.000019 -0.10 -179.99 + 83. D(C 3,C 8,C 7,H 16) -179.92 0.000019 -0.06 -179.98 + 84. D(C 3,C 8,C 7,C 6) 0.06 0.000010 -0.05 0.00 + 85. D(C 9,C 8,C 3,C 4) 179.91 -0.000018 0.08 179.99 + 86. D(H 17,C 9,C 8,C 7) -0.08 -0.000018 0.05 -0.02 + 87. D(C 0,C 9,C 8,C 7) 179.95 -0.000010 0.05 180.00 + 88. D(C 0,C 9,C 8,C 3) -0.01 -0.000001 0.01 0.00 + 89. D(H 17,C 9,C 0,H 10) 0.07 0.000014 -0.05 0.02 + 90. D(H 17,C 9,C 0,C 1) -179.93 0.000016 -0.05 -179.98 + 91. D(H 17,C 9,C 8,C 3) 179.97 -0.000009 0.01 179.98 + 92. D(C 8,C 9,C 0,H 10) -179.95 0.000007 -0.04 -180.00 + 93. D(C 8,C 9,C 0,C 1) 0.04 0.000009 -0.05 -0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.410431 -0.702683 -0.003226 + C 2.411276 0.700516 -0.002585 + C 1.232875 1.391504 -0.002623 + C -0.002301 0.711012 -0.003220 + C -1.236680 1.392919 -0.003459 + C -2.415892 0.703325 -0.004167 + C -2.416694 -0.699877 -0.004722 + C -1.238297 -1.390844 -0.004565 + C -0.003135 -0.710403 -0.003846 + C 1.231233 -1.392275 -0.003864 + H 3.349295 -1.237016 -0.003303 + H 3.350750 1.233761 -0.001892 + H 1.237573 2.472109 -0.001927 + H -1.240194 2.473532 -0.002746 + H -3.354723 1.237695 -0.004374 + H -3.356190 -1.233098 -0.005103 + H -1.243024 -2.471455 -0.004763 + H 1.234735 -2.472892 -0.004095 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.555055 -1.327879 -0.006096 + 1 C 6.0000 0 12.011 4.556651 1.323783 -0.004884 + 2 C 6.0000 0 12.011 2.329797 2.629561 -0.004958 + 3 C 6.0000 0 12.011 -0.004348 1.343618 -0.006084 + 4 C 6.0000 0 12.011 -2.336986 2.632235 -0.006537 + 5 C 6.0000 0 12.011 -4.565375 1.329092 -0.007874 + 6 C 6.0000 0 12.011 -4.566890 -1.322575 -0.008924 + 7 C 6.0000 0 12.011 -2.340043 -2.628315 -0.008626 + 8 C 6.0000 0 12.011 -0.005924 -1.342466 -0.007268 + 9 C 6.0000 0 12.011 2.326694 -2.631018 -0.007302 + 10 H 1.0000 0 1.008 6.329250 -2.337622 -0.006241 + 11 H 1.0000 0 1.008 6.332000 2.331470 -0.003576 + 12 H 1.0000 0 1.008 2.338674 4.671609 -0.003641 + 13 H 1.0000 0 1.008 -2.343626 4.674299 -0.005188 + 14 H 1.0000 0 1.008 -6.339507 2.338905 -0.008266 + 15 H 1.0000 0 1.008 -6.342280 -2.330218 -0.009643 + 16 H 1.0000 0 1.008 -2.348974 -4.670372 -0.009000 + 17 H 1.0000 0 1.008 2.333311 -4.673088 -0.007739 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.437 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.75641170977486 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9826178 -0.259826E+02 0.335E-02 3.25 0.0 T + 2 -25.9826180 -0.209454E-06 0.195E-02 3.25 1.2 T + 3 -25.9826176 0.407693E-06 0.509E-03 3.25 4.6 T + 4 -25.9826181 -0.505419E-06 0.657E-04 3.25 35.9 T + 5 -25.9826181 -0.448063E-08 0.353E-04 3.25 66.7 T + + *** convergence criteria satisfied after 5 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6476496 -17.6234 + ... ... ... ... + 18 2.0000 -0.4508202 -12.2674 + 19 2.0000 -0.4398866 -11.9699 + 20 2.0000 -0.4243959 -11.5484 + 21 2.0000 -0.4152280 -11.2989 + 22 2.0000 -0.4130358 -11.2393 + 23 2.0000 -0.3984139 -10.8414 + 24 2.0000 -0.3774186 -10.2701 (HOMO) + 25 -0.2578701 -7.0170 (LUMO) + 26 -0.2264588 -6.1623 + 27 -0.1867442 -5.0816 + 28 -0.1424961 -3.8775 + 29 -0.0537672 -1.4631 + ... ... ... + 48 0.7015240 19.0894 + ------------------------------------------------------------- + HL-Gap 0.1195485 Eh 3.2531 eV + Fermi-level -0.3176444 Eh -8.6435 eV + + SCC (total) 0 d, 0 h, 0 min, 0.012 sec + SCC setup ... 0 min, 0.000 sec ( 1.863%) + Dispersion ... 0 min, 0.000 sec ( 1.240%) + classical contributions ... 0 min, 0.000 sec ( 0.431%) + integral evaluation ... 0 min, 0.002 sec ( 17.200%) + iterations ... 0 min, 0.005 sec ( 39.029%) + molecular gradient ... 0 min, 0.005 sec ( 39.147%) + printout ... 0 min, 0.000 sec ( 1.021%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.474340578154 Eh :: + :: gradient norm 0.002622715259 Eh/a0 :: + :: HOMO-LUMO gap 3.253079583412 eV :: + ::.................................................:: + :: SCC energy -25.982618099459 Eh :: + :: -> isotropic ES 0.001068541606 Eh :: + :: -> anisotropic ES 0.003266489356 Eh :: + :: -> anisotropic XC 0.017366782613 Eh :: + :: -> dispersion -0.016652265271 Eh :: + :: repulsion energy 0.508240369017 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.474340578154 Eh | + | GRADIENT NORM 0.002622715259 Eh/α | + | HOMO-LUMO GAP 3.253079583412 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.462 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.025 sec + * cpu-time: 0 d, 0 h, 0 min, 0.023 sec + * ratio c/w: 0.938 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.012 sec + * cpu-time: 0 d, 0 h, 0 min, 0.011 sec + * ratio c/w: 0.895 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.474340578150 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 .... 18 +Number of internal coordinates .... 93 +Current Energy .... -25.474340578 Eh +Current gradient norm .... 0.002622715 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 .... 0.999719426 +Lowest eigenvalues of augmented Hessian: + -0.000077396 0.023535003 0.023754748 0.023783900 0.024902852 +Length of the computed step .... 0.023693554 +The final length of the internal step .... 0.023693554 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0024569070 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0045596614 RMS(Int)= 2.7639905454 + Iter 1: RMS(Cart)= 0.0000163932 RMS(Int)= 0.0000123528 + Iter 2: RMS(Cart)= 0.0000001189 RMS(Int)= 0.0000000636 + Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000007 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000904189 0.0000050000 NO + RMS gradient 0.0004053602 0.0001000000 NO + MAX gradient 0.0009875124 0.0003000000 NO + RMS step 0.0024569070 0.0020000000 NO + MAX step 0.0074108199 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.42 + Max(Dihed) 0.08 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) 1.4032 -0.000128 0.0012 1.4044 + 2. B(C 2,C 1) 1.3661 -0.000973 0.0002 1.3662 + 3. B(C 3,C 2) 1.4102 -0.000097 0.0007 1.4109 + 4. B(C 4,C 3) 1.4102 -0.000104 0.0007 1.4109 + 5. B(C 5,C 4) 1.3660 -0.000981 0.0002 1.3662 + 6. B(C 6,C 5) 1.4032 -0.000126 0.0012 1.4044 + 7. B(C 7,C 6) 1.3660 -0.000983 0.0002 1.3662 + 8. B(C 8,C 7) 1.4102 -0.000123 0.0007 1.4109 + 9. B(C 8,C 3) 1.4214 0.000952 -0.0017 1.4197 + 10. B(C 9,C 8) 1.4102 -0.000126 0.0007 1.4109 + 11. B(C 9,C 0) 1.3660 -0.000988 0.0002 1.3662 + 12. B(H 10,C 0) 1.0803 -0.000133 0.0002 1.0805 + 13. B(H 11,C 1) 1.0803 -0.000136 0.0002 1.0805 + 14. B(H 12,C 2) 1.0806 -0.000256 0.0006 1.0812 + 15. B(H 13,C 4) 1.0806 -0.000255 0.0006 1.0812 + 16. B(H 14,C 5) 1.0803 -0.000138 0.0002 1.0805 + 17. B(H 15,C 6) 1.0803 -0.000132 0.0002 1.0805 + 18. B(H 16,C 7) 1.0806 -0.000255 0.0005 1.0812 + 19. B(H 17,C 9) 1.0806 -0.000254 0.0005 1.0812 + 20. A(C 9,C 0,H 10) 120.04 -0.000710 0.24 120.28 + 21. A(C 1,C 0,H 10) 119.61 0.000428 -0.19 119.42 + 22. A(C 1,C 0,C 9) 120.35 0.000283 -0.05 120.30 + 23. A(C 0,C 1,C 2) 120.35 0.000276 -0.05 120.30 + 24. A(C 2,C 1,H 11) 120.03 -0.000710 0.24 120.28 + 25. A(C 0,C 1,H 11) 119.61 0.000435 -0.19 119.42 + 26. A(C 1,C 2,C 3) 120.76 -0.000131 0.04 120.81 + 27. A(C 1,C 2,H 12) 120.14 -0.000843 0.38 120.52 + 28. A(C 3,C 2,H 12) 119.10 0.000975 -0.42 118.68 + 29. A(C 2,C 3,C 4) 122.23 0.000307 -0.01 122.22 + 30. A(C 2,C 3,C 8) 118.89 -0.000153 0.01 118.89 + 31. A(C 4,C 3,C 8) 118.88 -0.000155 0.01 118.89 + 32. A(C 5,C 4,H 13) 120.13 -0.000854 0.38 120.52 + 33. A(C 3,C 4,H 13) 119.10 0.000979 -0.42 118.68 + 34. A(C 3,C 4,C 5) 120.76 -0.000125 0.04 120.81 + 35. A(C 6,C 5,H 14) 119.62 0.000438 -0.20 119.42 + 36. A(C 4,C 5,H 14) 120.03 -0.000712 0.24 120.28 + 37. A(C 4,C 5,C 6) 120.35 0.000275 -0.05 120.30 + 38. A(C 7,C 6,H 15) 120.04 -0.000708 0.24 120.28 + 39. A(C 5,C 6,H 15) 119.61 0.000426 -0.19 119.42 + 40. A(C 5,C 6,C 7) 120.35 0.000281 -0.05 120.30 + 41. A(C 8,C 7,H 16) 119.10 0.000971 -0.42 118.68 + 42. A(C 6,C 7,H 16) 120.14 -0.000849 0.38 120.52 + 43. A(C 6,C 7,C 8) 120.76 -0.000122 0.04 120.81 + 44. A(C 7,C 8,C 9) 122.23 0.000310 -0.02 122.22 + 45. A(C 3,C 8,C 9) 118.88 -0.000155 0.01 118.89 + 46. A(C 3,C 8,C 7) 118.88 -0.000155 0.01 118.89 + 47. A(C 8,C 9,H 17) 119.10 0.000973 -0.42 118.68 + 48. A(C 0,C 9,H 17) 120.13 -0.000854 0.38 120.52 + 49. A(C 0,C 9,C 8) 120.76 -0.000119 0.04 120.81 + 50. D(H 11,C 1,C 0,H 10) -0.02 -0.000005 0.03 0.01 + 51. D(C 2,C 1,C 0,C 9) -0.00 -0.000000 0.01 0.01 + 52. D(H 11,C 1,C 0,C 9) 179.99 -0.000004 0.03 180.01 + 53. D(C 2,C 1,C 0,H 10) 179.99 -0.000001 0.02 180.01 + 54. D(C 3,C 2,C 1,C 0) 0.00 0.000002 0.01 0.01 + 55. D(H 12,C 2,C 1,H 11) -0.00 -0.000000 0.02 0.02 + 56. D(C 3,C 2,C 1,H 11) -179.99 0.000006 -0.00 -179.99 + 57. D(H 12,C 2,C 1,C 0) 179.99 -0.000004 0.03 180.02 + 58. D(C 8,C 3,C 2,H 12) -179.99 0.000004 -0.05 -180.03 + 59. D(C 4,C 3,C 2,H 12) 0.03 0.000007 -0.08 -0.05 + 60. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.06 -180.05 + 61. D(C 8,C 3,C 2,C 1) -0.00 -0.000003 -0.03 -0.03 + 62. D(H 13,C 4,C 3,C 2) -0.03 -0.000008 0.04 0.01 + 63. D(C 5,C 4,C 3,C 8) 0.01 0.000002 -0.00 0.00 + 64. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.03 180.02 + 65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 0.01 180.00 + 66. D(H 14,C 5,C 4,H 13) 0.02 0.000005 -0.03 -0.01 + 67. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 -0.02 -180.02 + 68. D(C 6,C 5,C 4,H 13) -179.98 0.000005 -0.03 -180.01 + 69. D(C 6,C 5,C 4,C 3) -0.00 -0.000002 -0.02 -0.02 + 70. D(H 15,C 6,C 5,H 14) -0.02 -0.000004 0.03 0.01 + 71. D(H 15,C 6,C 5,C 4) 179.99 -0.000004 0.02 180.01 + 72. D(C 7,C 6,C 5,H 14) 180.00 0.000000 0.02 180.01 + 73. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.01 0.01 + 74. D(H 16,C 7,C 6,H 15) -0.00 -0.000001 0.01 0.01 + 75. D(H 16,C 7,C 6,C 5) 179.99 -0.000005 0.02 180.01 + 76. D(C 8,C 7,C 6,H 15) -179.99 0.000005 -0.00 -179.99 + 77. D(C 8,C 7,C 6,C 5) -0.00 0.000001 0.01 0.01 + 78. D(C 9,C 8,C 3,C 2) -0.00 0.000001 0.02 0.02 + 79. D(C 7,C 8,C 3,C 4) -0.01 -0.000001 0.02 0.02 + 80. D(C 7,C 8,C 3,C 2) -179.99 0.000002 -0.00 -180.00 + 81. D(C 9,C 8,C 7,H 16) 0.02 0.000006 -0.07 -0.05 + 82. D(C 9,C 8,C 7,C 6) -179.99 0.000000 -0.05 -180.04 + 83. D(C 3,C 8,C 7,H 16) -179.98 0.000005 -0.04 -180.03 + 84. D(C 3,C 8,C 7,C 6) 0.00 -0.000001 -0.03 -0.02 + 85. D(C 9,C 8,C 3,C 4) 179.99 -0.000002 0.05 180.04 + 86. D(H 17,C 9,C 8,C 7) -0.02 -0.000006 0.04 0.02 + 87. D(C 0,C 9,C 8,C 7) 180.00 0.000000 0.03 180.02 + 88. D(C 0,C 9,C 8,C 3) 0.00 0.000002 0.00 0.00 + 89. D(H 17,C 9,C 0,H 10) 0.02 0.000005 -0.04 -0.02 + 90. D(H 17,C 9,C 0,C 1) -179.98 0.000005 -0.04 -180.02 + 91. D(H 17,C 9,C 8,C 3) 179.99 -0.000005 0.02 180.00 + 92. D(C 8,C 9,C 0,H 10) -180.00 -0.000001 -0.02 -180.02 + 93. D(C 8,C 9,C 0,C 1) -0.00 -0.000002 -0.02 -0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.411713 -0.703268 -0.002655 + C 2.412543 0.701105 -0.002420 + C 1.233412 1.391150 -0.003072 + C -0.002309 0.710208 -0.003696 + C -1.237229 1.392591 -0.003385 + C -2.417159 0.703909 -0.003610 + C -2.417976 -0.700463 -0.004573 + C -1.238836 -1.390499 -0.004997 + C -0.003134 -0.709532 -0.004306 + C 1.231774 -1.391934 -0.003807 + H 3.352543 -1.234568 -0.001942 + H 3.353998 1.231293 -0.001736 + H 1.230048 2.472315 -0.003163 + H -1.232613 2.473751 -0.002858 + H -3.357996 1.235197 -0.003066 + H -3.359423 -1.230666 -0.004969 + H -1.235459 -2.471664 -0.005897 + H 1.227145 -2.473095 -0.004328 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.557476 -1.328984 -0.005018 + 1 C 6.0000 0 12.011 4.559046 1.324896 -0.004573 + 2 C 6.0000 0 12.011 2.330812 2.628893 -0.005806 + 3 C 6.0000 0 12.011 -0.004363 1.342099 -0.006985 + 4 C 6.0000 0 12.011 -2.338023 2.631615 -0.006398 + 5 C 6.0000 0 12.011 -4.567769 1.330195 -0.006823 + 6 C 6.0000 0 12.011 -4.569313 -1.323682 -0.008641 + 7 C 6.0000 0 12.011 -2.341062 -2.627662 -0.009443 + 8 C 6.0000 0 12.011 -0.005922 -1.340820 -0.008137 + 9 C 6.0000 0 12.011 2.327715 -2.630375 -0.007194 + 10 H 1.0000 0 1.008 6.335388 -2.332996 -0.003669 + 11 H 1.0000 0 1.008 6.338137 2.326806 -0.003281 + 12 H 1.0000 0 1.008 2.324453 4.671999 -0.005977 + 13 H 1.0000 0 1.008 -2.329302 4.674712 -0.005402 + 14 H 1.0000 0 1.008 -6.345692 2.334185 -0.005793 + 15 H 1.0000 0 1.008 -6.348390 -2.325621 -0.009390 + 16 H 1.0000 0 1.008 -2.334680 -4.670768 -0.011144 + 17 H 1.0000 0 1.008 2.318967 -4.673473 -0.008178 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.523 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.60165650888603 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9813604 -0.259814E+02 0.381E-02 3.25 0.0 T + 2 -25.9813605 -0.761521E-07 0.222E-02 3.25 1.1 T + 3 -25.9813605 0.997372E-08 0.177E-03 3.25 13.3 T + 4 -25.9813605 -0.501948E-07 0.567E-04 3.25 41.5 T + 5 -25.9813605 0.574616E-09 0.313E-04 3.25 75.4 T + + *** convergence criteria satisfied after 5 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6475975 -17.6220 + ... ... ... ... + 18 2.0000 -0.4507026 -12.2642 + 19 2.0000 -0.4398155 -11.9680 + 20 2.0000 -0.4242210 -11.5436 + 21 2.0000 -0.4153940 -11.3034 + 22 2.0000 -0.4129411 -11.2367 + 23 2.0000 -0.3984221 -10.8416 + 24 2.0000 -0.3774286 -10.2704 (HOMO) + 25 -0.2578599 -7.0167 (LUMO) + 26 -0.2265086 -6.1636 + 27 -0.1869905 -5.0883 + 28 -0.1428058 -3.8859 + 29 -0.0539133 -1.4671 + ... ... ... + 48 0.6994532 19.0331 + ------------------------------------------------------------- + HL-Gap 0.1195687 Eh 3.2536 eV + Fermi-level -0.3176443 Eh -8.6435 eV + + SCC (total) 0 d, 0 h, 0 min, 0.011 sec + SCC setup ... 0 min, 0.000 sec ( 1.662%) + Dispersion ... 0 min, 0.000 sec ( 0.801%) + classical contributions ... 0 min, 0.000 sec ( 0.258%) + integral evaluation ... 0 min, 0.002 sec ( 17.206%) + iterations ... 0 min, 0.004 sec ( 33.969%) + molecular gradient ... 0 min, 0.005 sec ( 43.788%) + printout ... 0 min, 0.000 sec ( 2.194%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.474383190254 Eh :: + :: gradient norm 0.001232159751 Eh/a0 :: + :: HOMO-LUMO gap 3.253631230619 eV :: + ::.................................................:: + :: SCC energy -25.981360524131 Eh :: + :: -> isotropic ES 0.001061401994 Eh :: + :: -> anisotropic ES 0.003282251066 Eh :: + :: -> anisotropic XC 0.017413630635 Eh :: + :: -> dispersion -0.016650877405 Eh :: + :: repulsion energy 0.506940264572 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.474383190254 Eh | + | GRADIENT NORM 0.001232159751 Eh/α | + | HOMO-LUMO GAP 3.253631230619 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.545 +------------------------------------------------------------------------ + 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: 0.967 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.011 sec + * cpu-time: 0 d, 0 h, 0 min, 0.011 sec + * ratio c/w: 0.945 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.474383190250 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 .... 18 +Number of internal coordinates .... 93 +Current Energy .... -25.474383190 Eh +Current gradient norm .... 0.001232160 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 .... 0.999992588 +Lowest eigenvalues of augmented Hessian: + -0.000003555 0.023551943 0.023759288 0.023803246 0.024903650 +Length of the computed step .... 0.003850296 +The final length of the internal step .... 0.003850296 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0003992571 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009007554 RMS(Int)= 0.0003992441 + Iter 1: RMS(Cart)= 0.0000003672 RMS(Int)= 0.0000002542 + Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000426121 0.0000050000 NO + RMS gradient 0.0001216315 0.0001000000 NO + MAX gradient 0.0003622710 0.0003000000 NO + RMS step 0.0003992571 0.0020000000 YES + MAX step 0.0010131616 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.06 + Max(Dihed) 0.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + 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) 1.4044 0.000362 -0.0002 1.4041 + 2. B(C 2,C 1) 1.3662 -0.000229 0.0002 1.3664 + 3. B(C 3,C 2) 1.4109 0.000290 -0.0002 1.4107 + 4. B(C 4,C 3) 1.4109 0.000286 -0.0002 1.4107 + 5. B(C 5,C 4) 1.3662 -0.000228 0.0002 1.3664 + 6. B(C 6,C 5) 1.4044 0.000362 -0.0002 1.4041 + 7. B(C 7,C 6) 1.3662 -0.000228 0.0002 1.3664 + 8. B(C 8,C 7) 1.4109 0.000286 -0.0002 1.4107 + 9. B(C 8,C 3) 1.4197 0.000067 -0.0002 1.4196 + 10. B(C 9,C 8) 1.4109 0.000284 -0.0002 1.4107 + 11. B(C 9,C 0) 1.3662 -0.000228 0.0002 1.3664 + 12. B(H 10,C 0) 1.0805 0.000068 -0.0001 1.0804 + 13. B(H 11,C 1) 1.0805 0.000067 -0.0001 1.0804 + 14. B(H 12,C 2) 1.0812 0.000060 -0.0000 1.0811 + 15. B(H 13,C 4) 1.0812 0.000061 -0.0000 1.0811 + 16. B(H 14,C 5) 1.0805 0.000068 -0.0001 1.0804 + 17. B(H 15,C 6) 1.0805 0.000068 -0.0001 1.0804 + 18. B(H 16,C 7) 1.0812 0.000061 -0.0000 1.0811 + 19. B(H 17,C 9) 1.0812 0.000061 -0.0000 1.0811 + 20. A(C 9,C 0,H 10) 120.28 -0.000145 0.04 120.32 + 21. A(C 1,C 0,H 10) 119.42 0.000188 -0.05 119.37 + 22. A(C 1,C 0,C 9) 120.30 -0.000043 0.00 120.31 + 23. A(C 0,C 1,C 2) 120.30 -0.000045 0.00 120.31 + 24. A(C 2,C 1,H 11) 120.28 -0.000143 0.04 120.32 + 25. A(C 0,C 1,H 11) 119.42 0.000189 -0.05 119.37 + 26. A(C 1,C 2,C 3) 120.81 0.000133 -0.02 120.79 + 27. A(C 1,C 2,H 12) 120.52 -0.000184 0.06 120.57 + 28. A(C 3,C 2,H 12) 118.68 0.000051 -0.04 118.64 + 29. A(C 2,C 3,C 4) 122.22 0.000178 -0.03 122.19 + 30. A(C 2,C 3,C 8) 118.89 -0.000090 0.01 118.90 + 31. A(C 4,C 3,C 8) 118.89 -0.000089 0.01 118.90 + 32. A(C 5,C 4,H 13) 120.52 -0.000183 0.06 120.57 + 33. A(C 3,C 4,H 13) 118.68 0.000052 -0.04 118.64 + 34. A(C 3,C 4,C 5) 120.81 0.000131 -0.02 120.79 + 35. A(C 6,C 5,H 14) 119.42 0.000187 -0.05 119.37 + 36. A(C 4,C 5,H 14) 120.28 -0.000145 0.04 120.32 + 37. A(C 4,C 5,C 6) 120.30 -0.000043 0.00 120.31 + 38. A(C 7,C 6,H 15) 120.28 -0.000144 0.04 120.32 + 39. A(C 5,C 6,H 15) 119.42 0.000189 -0.05 119.37 + 40. A(C 5,C 6,C 7) 120.30 -0.000045 0.00 120.31 + 41. A(C 8,C 7,H 16) 118.68 0.000053 -0.04 118.64 + 42. A(C 6,C 7,H 16) 120.52 -0.000183 0.06 120.57 + 43. A(C 6,C 7,C 8) 120.81 0.000131 -0.02 120.79 + 44. A(C 7,C 8,C 9) 122.22 0.000171 -0.02 122.19 + 45. A(C 3,C 8,C 9) 118.89 -0.000086 0.01 118.90 + 46. A(C 3,C 8,C 7) 118.89 -0.000086 0.01 118.90 + 47. A(C 8,C 9,H 17) 118.68 0.000053 -0.04 118.64 + 48. A(C 0,C 9,H 17) 120.52 -0.000184 0.06 120.57 + 49. A(C 0,C 9,C 8) 120.81 0.000131 -0.02 120.79 + 50. D(H 11,C 1,C 0,H 10) 0.01 0.000002 -0.00 0.01 + 51. D(C 2,C 1,C 0,C 9) 0.01 0.000003 -0.01 0.01 + 52. D(H 11,C 1,C 0,C 9) -179.99 0.000003 -0.01 -179.99 + 53. D(C 2,C 1,C 0,H 10) -179.99 0.000002 -0.00 -179.99 + 54. D(C 3,C 2,C 1,C 0) 0.01 0.000003 -0.01 0.01 + 55. D(H 12,C 2,C 1,H 11) 0.02 0.000004 -0.01 0.01 + 56. D(C 3,C 2,C 1,H 11) -179.99 0.000003 -0.01 -179.99 + 57. D(H 12,C 2,C 1,C 0) -179.98 0.000004 -0.01 -179.99 + 58. D(C 8,C 3,C 2,H 12) 179.97 -0.000007 0.01 179.98 + 59. D(C 4,C 3,C 2,H 12) -0.05 -0.000010 0.02 -0.03 + 60. D(C 4,C 3,C 2,C 1) 179.95 -0.000010 0.02 179.97 + 61. D(C 8,C 3,C 2,C 1) -0.03 -0.000007 0.01 -0.02 + 62. D(H 13,C 4,C 3,C 2) 0.01 0.000002 -0.00 0.01 + 63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 -0.00 0.00 + 64. D(C 5,C 4,C 3,C 2) -179.98 0.000004 -0.01 -179.99 + 65. D(H 13,C 4,C 3,C 8) 180.00 -0.000001 0.00 180.00 + 66. D(H 14,C 5,C 4,H 13) -0.01 -0.000002 0.00 -0.01 + 67. D(H 14,C 5,C 4,C 3) 179.98 -0.000004 0.01 179.99 + 68. D(C 6,C 5,C 4,H 13) 179.99 -0.000002 0.00 179.99 + 69. D(C 6,C 5,C 4,C 3) -0.02 -0.000005 0.01 -0.01 + 70. D(H 15,C 6,C 5,H 14) 0.01 0.000002 -0.00 0.01 + 71. D(H 15,C 6,C 5,C 4) -179.99 0.000003 -0.01 -179.99 + 72. D(C 7,C 6,C 5,H 14) -179.99 0.000003 -0.00 -179.99 + 73. D(C 7,C 6,C 5,C 4) 0.01 0.000003 -0.01 0.01 + 74. D(H 16,C 7,C 6,H 15) 0.01 0.000002 -0.00 0.01 + 75. D(H 16,C 7,C 6,C 5) -179.99 0.000002 -0.00 -179.99 + 76. D(C 8,C 7,C 6,H 15) -179.99 0.000002 -0.00 -180.00 + 77. D(C 8,C 7,C 6,C 5) 0.01 0.000002 -0.00 0.00 + 78. D(C 9,C 8,C 3,C 2) 0.02 0.000005 -0.01 0.01 + 79. D(C 7,C 8,C 3,C 4) 0.02 0.000004 -0.01 0.01 + 80. D(C 7,C 8,C 3,C 2) -180.00 0.000001 -0.00 -180.00 + 81. D(C 9,C 8,C 7,H 16) -0.05 -0.000009 0.02 -0.03 + 82. D(C 9,C 8,C 7,C 6) 179.96 -0.000009 0.02 179.97 + 83. D(C 3,C 8,C 7,H 16) 179.97 -0.000006 0.01 179.98 + 84. D(C 3,C 8,C 7,C 6) -0.02 -0.000005 0.01 -0.01 + 85. D(C 9,C 8,C 3,C 4) -179.96 0.000007 -0.02 -179.98 + 86. D(H 17,C 9,C 8,C 7) 0.02 0.000004 -0.01 0.01 + 87. D(C 0,C 9,C 8,C 7) -179.98 0.000005 -0.01 -179.99 + 88. D(C 0,C 9,C 8,C 3) 0.00 0.000001 -0.00 0.00 + 89. D(H 17,C 9,C 0,H 10) -0.02 -0.000003 0.01 -0.01 + 90. D(H 17,C 9,C 0,C 1) 179.98 -0.000004 0.01 179.99 + 91. D(H 17,C 9,C 8,C 3) -180.00 0.000001 0.00 -180.00 + 92. D(C 8,C 9,C 0,H 10) 179.98 -0.000004 0.01 179.99 + 93. D(C 8,C 9,C 0,C 1) -0.02 -0.000005 0.01 -0.01 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 5 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.411527 -0.703155 -0.002852 + C 2.412349 0.700992 -0.002458 + C 1.233080 1.391229 -0.002861 + C -0.002309 0.710115 -0.003526 + C -1.236900 1.392670 -0.003381 + C -2.416968 0.703798 -0.003796 + C -2.417787 -0.700347 -0.004597 + C -1.238513 -1.390580 -0.004809 + C -0.003133 -0.709446 -0.004130 + C 1.231452 -1.392017 -0.003792 + H 3.352725 -1.233653 -0.002386 + H 3.354168 1.230384 -0.001858 + H 1.228701 2.472348 -0.002722 + H -1.231264 2.473782 -0.002918 + H -3.358172 1.234288 -0.003492 + H -3.359600 -1.229750 -0.005058 + H -1.234125 -2.471698 -0.005534 + H 1.225809 -2.473129 -0.004310 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.557126 -1.328770 -0.005389 + 1 C 6.0000 0 12.011 4.558679 1.324683 -0.004645 + 2 C 6.0000 0 12.011 2.330184 2.629041 -0.005406 + 3 C 6.0000 0 12.011 -0.004363 1.341923 -0.006663 + 4 C 6.0000 0 12.011 -2.337402 2.631765 -0.006390 + 5 C 6.0000 0 12.011 -4.567408 1.329986 -0.007173 + 6 C 6.0000 0 12.011 -4.568956 -1.323464 -0.008687 + 7 C 6.0000 0 12.011 -2.340450 -2.627816 -0.009088 + 8 C 6.0000 0 12.011 -0.005921 -1.340659 -0.007804 + 9 C 6.0000 0 12.011 2.327108 -2.630532 -0.007166 + 10 H 1.0000 0 1.008 6.335732 -2.331267 -0.004510 + 11 H 1.0000 0 1.008 6.338459 2.325090 -0.003512 + 12 H 1.0000 0 1.008 2.321908 4.672060 -0.005144 + 13 H 1.0000 0 1.008 -2.326752 4.674771 -0.005514 + 14 H 1.0000 0 1.008 -6.346025 2.332466 -0.006598 + 15 H 1.0000 0 1.008 -6.348725 -2.323891 -0.009558 + 16 H 1.0000 0 1.008 -2.332157 -4.670832 -0.010458 + 17 H 1.0000 0 1.008 2.316442 -4.673537 -0.008145 + + ----------------------------------------------------------- + | ===================== | + | 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 2022/07/07 at 15:20:24.590 + + ------------------------------------------------- + | 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 : 18 + number of electrons : 48 + charge : 0 + spin : 0.0 + first test random number : 0.14517659507436 + + ID Z sym. atoms + 1 6 C 1-10 + 2 1 H 11-18 + + ------------------------------------------------- + | 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 48 : + : # atomic orbitals 48 : + : # shells 28 : + : # electrons 48 : + : 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 -25.9814879 -0.259815E+02 0.510E-03 3.25 0.0 T + 2 -25.9814879 -0.435612E-08 0.308E-03 3.25 7.7 T + 3 -25.9814879 0.802817E-08 0.625E-04 3.25 37.7 T + 4 -25.9814879 -0.100927E-07 0.119E-04 3.25 197.7 T + + *** convergence criteria satisfied after 4 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6476281 -17.6229 + ... ... ... ... + 18 2.0000 -0.4506953 -12.2640 + 19 2.0000 -0.4398253 -11.9683 + 20 2.0000 -0.4242313 -11.5439 + 21 2.0000 -0.4153765 -11.3030 + 22 2.0000 -0.4129686 -11.2374 + 23 2.0000 -0.3984504 -10.8424 + 24 2.0000 -0.3773840 -10.2691 (HOMO) + 25 -0.2579134 -7.0182 (LUMO) + 26 -0.2264569 -6.1622 + 27 -0.1869999 -5.0885 + 28 -0.1428162 -3.8862 + 29 -0.0538534 -1.4654 + ... ... ... + 48 0.6997130 19.0402 + ------------------------------------------------------------- + HL-Gap 0.1194705 Eh 3.2510 eV + Fermi-level -0.3176487 Eh -8.6437 eV + + SCC (total) 0 d, 0 h, 0 min, 0.011 sec + SCC setup ... 0 min, 0.000 sec ( 0.868%) + Dispersion ... 0 min, 0.000 sec ( 0.902%) + classical contributions ... 0 min, 0.000 sec ( 0.249%) + integral evaluation ... 0 min, 0.002 sec ( 17.813%) + iterations ... 0 min, 0.004 sec ( 35.177%) + molecular gradient ... 0 min, 0.005 sec ( 43.499%) + printout ... 0 min, 0.000 sec ( 1.414%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -25.474385516518 Eh :: + :: gradient norm 0.000522090022 Eh/a0 :: + :: HOMO-LUMO gap 3.250958752147 eV :: + ::.................................................:: + :: SCC energy -25.981487925362 Eh :: + :: -> isotropic ES 0.001062419726 Eh :: + :: -> anisotropic ES 0.003282559767 Eh :: + :: -> anisotropic XC 0.017410041620 Eh :: + :: -> dispersion -0.016652353181 Eh :: + :: repulsion energy 0.507065341393 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -25.474385516518 Eh | + | GRADIENT NORM 0.000522090022 Eh/α | + | HOMO-LUMO GAP 3.250958752147 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/07 at 15:20:24.609 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.019 sec + * cpu-time: 0 d, 0 h, 0 min, 0.019 sec + * ratio c/w: 0.962 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.011 sec + * cpu-time: 0 d, 0 h, 0 min, 0.010 sec + * ratio c/w: 0.939 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -25.474385516520 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Timings for individual modules: + +Sum of individual times ... 0.429 sec (= 0.007 min) +Geometry relaxation ... 0.146 sec (= 0.002 min) 34.0 % +XTB module ... 0.283 sec (= 0.005 min) 66.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 645 msec diff --git a/cmmde_gui/test/naftalena/cmmd.xtbrestart b/cmmde_gui/test/naftalena/cmmd.xtbrestart new file mode 100644 index 0000000..1e06907 Binary files /dev/null and b/cmmde_gui/test/naftalena/cmmd.xtbrestart differ diff --git a/cmmde_gui/test/naftalena/cmmd.xyz b/cmmde_gui/test/naftalena/cmmd.xyz new file mode 100644 index 0000000..b209d70 --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd.xyz @@ -0,0 +1,20 @@ +18 +Coordinates from ORCA-job cmmd + C 2.41152713335072 -0.70315491965030 -0.00285175640619 + C 2.41234899929286 0.70099206550767 -0.00245799823640 + C 1.23308025141841 1.39122869364744 -0.00286066883031 + C -0.00230860377905 0.71011519433099 -0.00352606339333 + C -1.23689996102567 1.39266987428458 -0.00338118661967 + C -2.41696837199262 0.70379830277779 -0.00379601125133 + C -2.41778724238201 -0.70034709816064 -0.00459698849307 + C -1.23851286123808 -1.39058044924232 -0.00480925033694 + C -0.00313334505810 -0.70944594331312 -0.00412973845697 + C 1.23145236016325 -1.39201734055467 -0.00379216955028 + H 3.35272482327401 -1.23365329886495 -0.00238641187896 + H 3.35416825449150 1.23038438861012 -0.00185831172794 + H 1.22870075528791 2.47234771346020 -0.00272186442839 + H -1.23126388682849 2.47378219283471 -0.00291778014193 + H -3.35817188229753 1.23428779710778 -0.00349157352384 + H -3.35960034895426 -1.22975017185378 -0.00505785398497 + H -1.23412458879329 -2.47169798545112 -0.00553432039391 + H 1.22580851507043 -2.47312901547039 -0.00431005234558 diff --git a/cmmde_gui/test/naftalena/cmmd_property.txt b/cmmde_gui/test/naftalena/cmmd_property.txt new file mode 100644 index 0000000..8f1a67f --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd_property.txt @@ -0,0 +1,6 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/cmmde_gui/test/naftalena/cmmd_trj.xyz b/cmmde_gui/test/naftalena/cmmd_trj.xyz new file mode 100644 index 0000000..4716441 --- /dev/null +++ b/cmmde_gui/test/naftalena/cmmd_trj.xyz @@ -0,0 +1,120 @@ +18 +Coordinates from ORCA-job cmmd E -25.471091538490 + C 2.431150 -0.696950 -0.009500 + C 2.431520 0.694960 -0.003620 + C 1.222970 1.392930 0.006450 + C -0.002180 0.707060 0.004490 + C -1.226640 1.394340 -0.001370 + C -2.436240 0.697810 -0.010170 + C -2.437350 -0.694110 -0.005370 + C -1.229030 -1.392640 0.003820 + C -0.003150 -0.707300 0.004240 + C 1.221920 -1.394170 -0.001390 + H 3.371650 -1.241270 -0.021400 + H 3.372300 1.239120 -0.009030 + H 1.243380 2.480380 0.012260 + H -1.246110 2.481860 -0.004220 + H -3.376340 1.243070 -0.022020 + H -3.378530 -1.237370 -0.011250 + H -1.250140 -2.480170 0.007200 + H 1.241860 -2.481720 -0.003600 +18 +Coordinates from ORCA-job cmmd E -25.473780379000 + C 2.414135 -0.699086 -0.006775 + C 2.414821 0.696963 -0.003313 + C 1.226571 1.391929 0.001600 + C -0.002248 0.710122 0.000415 + C -1.230322 1.393304 -0.002910 + C -2.419482 0.699799 -0.007574 + C -2.420363 -0.696257 -0.005261 + C -1.232213 -1.391384 -0.000676 + C -0.003141 -0.709920 -0.000088 + C 1.225136 -1.392847 -0.003148 + H 3.349911 -1.238622 -0.012404 + H 3.351074 1.235770 -0.004726 + H 1.245529 2.472464 0.005901 + H -1.248272 2.473872 -0.003264 + H -3.355040 1.239745 -0.013198 + H -3.356808 -1.234683 -0.007451 + H -1.251490 -2.471930 0.001927 + H 1.243243 -2.473410 -0.003535 +18 +Coordinates from ORCA-job cmmd E -25.474250159220 + C 2.409372 -0.701688 -0.004234 + C 2.410206 0.699518 -0.002826 + C 1.231309 1.391746 -0.001635 + C -0.002290 0.711390 -0.002322 + C -1.235103 1.393136 -0.003468 + C -2.414829 0.702338 -0.005136 + C -2.415627 -0.698874 -0.004917 + C -1.236757 -1.391091 -0.003651 + C -0.003136 -0.710880 -0.002942 + C 1.229694 -1.392523 -0.003833 + H 3.346481 -1.238191 -0.005706 + H 3.347900 1.234992 -0.002411 + H 1.242874 2.471682 0.000280 + H -1.245553 2.473090 -0.002787 + H -3.351855 1.238953 -0.006690 + H -3.353384 -1.234256 -0.005517 + H -1.248416 -2.471034 -0.002835 + H 1.240154 -2.472478 -0.003851 +18 +Coordinates from ORCA-job cmmd E -25.474340578150 + C 2.410431 -0.702683 -0.003226 + C 2.411276 0.700516 -0.002585 + C 1.232875 1.391504 -0.002623 + C -0.002301 0.711012 -0.003220 + C -1.236680 1.392919 -0.003459 + C -2.415892 0.703325 -0.004167 + C -2.416694 -0.699877 -0.004722 + C -1.238297 -1.390844 -0.004565 + C -0.003135 -0.710403 -0.003846 + C 1.231233 -1.392275 -0.003864 + H 3.349295 -1.237016 -0.003303 + H 3.350750 1.233761 -0.001892 + H 1.237573 2.472109 -0.001927 + H -1.240194 2.473532 -0.002746 + H -3.354723 1.237695 -0.004374 + H -3.356190 -1.233098 -0.005103 + H -1.243024 -2.471455 -0.004763 + H 1.234735 -2.472892 -0.004095 +18 +Coordinates from ORCA-job cmmd E -25.474383190250 + C 2.411713 -0.703268 -0.002655 + C 2.412543 0.701105 -0.002420 + C 1.233412 1.391150 -0.003072 + C -0.002309 0.710208 -0.003696 + C -1.237229 1.392591 -0.003385 + C -2.417159 0.703909 -0.003610 + C -2.417976 -0.700463 -0.004573 + C -1.238836 -1.390499 -0.004997 + C -0.003134 -0.709532 -0.004306 + C 1.231774 -1.391934 -0.003807 + H 3.352543 -1.234568 -0.001942 + H 3.353998 1.231293 -0.001736 + H 1.230048 2.472315 -0.003163 + H -1.232613 2.473751 -0.002858 + H -3.357996 1.235197 -0.003066 + H -3.359423 -1.230666 -0.004969 + H -1.235459 -2.471664 -0.005897 + H 1.227145 -2.473095 -0.004328 +18 +Coordinates from ORCA-job cmmd E -25.474385516520 + C 2.411527 -0.703155 -0.002852 + C 2.412349 0.700992 -0.002458 + C 1.233080 1.391229 -0.002861 + C -0.002309 0.710115 -0.003526 + C -1.236900 1.392670 -0.003381 + C -2.416968 0.703798 -0.003796 + C -2.417787 -0.700347 -0.004597 + C -1.238513 -1.390580 -0.004809 + C -0.003133 -0.709446 -0.004130 + C 1.231452 -1.392017 -0.003792 + H 3.352725 -1.233653 -0.002386 + H 3.354168 1.230384 -0.001858 + H 1.228701 2.472348 -0.002722 + H -1.231264 2.473782 -0.002918 + H -3.358172 1.234288 -0.003492 + H -3.359600 -1.229750 -0.005058 + H -1.234125 -2.471698 -0.005534 + H 1.225809 -2.473129 -0.004310 diff --git a/cmmde_gui/test/naftalena/geom.smi b/cmmde_gui/test/naftalena/geom.smi new file mode 100644 index 0000000..746f390 --- /dev/null +++ b/cmmde_gui/test/naftalena/geom.smi @@ -0,0 +1 @@ +c2ccc1ccccc1c2 diff --git a/cmmde_gui/test/naftalena/geom.xyz b/cmmde_gui/test/naftalena/geom.xyz new file mode 100644 index 0000000..3ea283b --- /dev/null +++ b/cmmde_gui/test/naftalena/geom.xyz @@ -0,0 +1,20 @@ +18 + +C 2.43115 -0.69695 -0.00950 +C 2.43152 0.69496 -0.00362 +C 1.22297 1.39293 0.00645 +C -0.00218 0.70706 0.00449 +C -1.22664 1.39434 -0.00137 +C -2.43624 0.69781 -0.01017 +C -2.43735 -0.69411 -0.00537 +C -1.22903 -1.39264 0.00382 +C -0.00315 -0.70730 0.00424 +C 1.22192 -1.39417 -0.00139 +H 3.37165 -1.24127 -0.02140 +H 3.37230 1.23912 -0.00903 +H 1.24338 2.48038 0.01226 +H -1.24611 2.48186 -0.00422 +H -3.37634 1.24307 -0.02202 +H -3.37853 -1.23737 -0.01125 +H -1.25014 -2.48017 0.00720 +H 1.24186 -2.48172 -0.00360 diff --git a/cmmde_gui/test/naftalena/run.sh b/cmmde_gui/test/naftalena/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/cmmde_gui/test/naftalena/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/cmmde_gui/test/naftalena/run_babel.sh b/cmmde_gui/test/naftalena/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/cmmde_gui/test/naftalena/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/cmmde_gui/test/naftalena/slurm-2850.out b/cmmde_gui/test/naftalena/slurm-2850.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/cmmde_gui/test/naftalena/slurm-2850.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/cmmde_gui/test/naftalena/slurm-2851.out b/cmmde_gui/test/naftalena/slurm-2851.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/xtb/.xtboptok b/examples/xtb/.xtboptok new file mode 100644 index 0000000..e69de29 diff --git a/examples/xtb/charges b/examples/xtb/charges new file mode 100644 index 0000000..9738d62 --- /dev/null +++ b/examples/xtb/charges @@ -0,0 +1,75 @@ + -0.57867945 + 0.12330482 + 0.12689908 + -0.09189003 + 0.08606314 + -0.15696977 + -0.01388823 + 0.01115225 + 0.00725991 + 0.01061040 + 0.00796883 + 0.00977780 + -0.00447685 + -0.01491119 + -0.02978050 + -0.02722387 + -0.02961502 + -0.02761892 + 0.03078032 + 0.08954994 + 0.03647950 + 0.03209002 + 0.02999592 + -0.02724929 + -0.02062862 + -0.02554303 + -0.02640057 + -0.02772187 + 0.03489772 + 0.03646840 + 0.03380933 + 0.05679178 + 0.03946764 + -0.02790415 + -0.02834971 + -0.02765220 + -0.02865682 + -0.01768288 + 0.05257133 + 0.03096555 + 0.02916248 + 0.03055154 + 0.03160205 + -0.02959759 + -0.02898275 + -0.02946099 + -0.03004953 + -0.02602992 + 0.03353371 + 0.02862262 + 0.03347012 + 0.02916001 + 0.02595951 + -0.01279610 + -0.02732544 + -0.02718452 + -0.02695659 + -0.02838905 + 0.03344760 + 0.08045090 + 0.03603254 + 0.03336957 + 0.03126512 + -0.01839450 + -0.02601870 + -0.02759267 + -0.02508686 + -0.02766943 + 0.06002743 + 0.03858748 + 0.03585673 + 0.03662897 + 0.03633717 + 0.03193736 + 0.04147099 diff --git a/examples/xtb/cmmd.in b/examples/xtb/cmmd.in new file mode 100644 index 0000000..8b2c1a1 --- /dev/null +++ b/examples/xtb/cmmd.in @@ -0,0 +1,6 @@ +$constrain +distance: 1,2,1.4 +$scan +1: 4,1.4,100 +$opt + maxcycle = 500 diff --git a/examples/xtb/geom.xyz b/examples/xtb/geom.xyz new file mode 100644 index 0000000..8bfc8b3 --- /dev/null +++ b/examples/xtb/geom.xyz @@ -0,0 +1,77 @@ +75 + energy: -110.900309438622 gnorm: 0.000476956992 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) +Ni -0.09028575139017 1.05626187671734 -1.40032543609075 +P 1.49056983760457 0.00041561932325 -0.06080734861365 +P -1.88473572952286 0.44952590495561 -0.35657360892326 +N 1.02895663754726 1.10400736251903 -2.77720506088002 +C 2.06757557261967 1.53131952649438 -3.18332723538468 +C 3.20793685329482 1.91016245394040 -3.71383131252978 +H -0.51013199176335 2.41762662907648 -1.73948169654133 +C -3.51117332555613 0.61090585073000 -1.16991673165597 +C -2.28482439083287 1.13160979705768 1.28333774041920 +C -1.78100685960876 -1.35263195601095 -0.10957907971678 +C 2.85662712603741 -0.75298277428454 -1.01186348908046 +C 2.37004782909582 1.26748158257792 0.91732581891963 +C 1.22163933835054 -1.26721088726341 1.22955204358818 +C 2.23611294310828 2.59198428016156 0.51446839099237 +C 2.89210407218110 3.60088284049938 1.19664341916966 +C 3.68709909080796 3.29179861337528 2.28763843778383 +C 3.82478057673134 1.97338519818039 2.69371445059695 +C 3.17151309837544 0.96192219412327 2.01384997306818 +H 3.28143107168968 -0.06513097900611 2.33433815575264 +H 1.60287002442042 2.81858175135566 -0.34113397822863 +H 2.78179378359575 4.62688214100725 0.87807898927883 +H 4.20041027836766 4.07658482925547 2.82394763782885 +H 4.44690211307115 1.73213534987742 3.54382726731833 +C -4.41780707703862 -0.43635046258215 -1.28238558017602 +C -3.84282662678673 1.86577431268289 -1.67112725022672 +C -5.07156018788371 2.07517825289305 -2.26692228552826 +C -5.97569733379983 1.02999010192156 -2.37331277787025 +C -5.64562541105991 -0.22272482616634 -1.88454526578186 +H -6.34721712574224 -1.04000777143667 -1.97229732504198 +H -6.93522518244381 1.18987079399179 -2.84283753349094 +H -4.16572263799214 -1.41888048097359 -0.90684473008857 +H -3.11729550802682 2.66591350603892 -1.59948724130073 +H -5.32445897776495 3.05084943387193 -2.65502050062577 +C 4.19796672119399 -0.44989219685872 -0.82055325381551 +C 5.16181933681541 -1.04834211866540 -1.61404540024440 +C 4.79764134181786 -1.94524709140491 -2.60367908435743 +C 3.45964834415617 -2.24268710440340 -2.80677956920685 +C 2.49538371804378 -1.64509548818317 -2.01906970679278 +H 1.44756224403147 -1.85521516492714 -2.18960483257756 +H 4.49385055979548 0.25951664071796 -0.06127042215255 +H 6.20405019844662 -0.80634952945750 -1.46143334828109 +H 5.55432083549136 -2.40433556709558 -3.22303023206267 +H 3.17015253120889 -2.93191950654955 -3.58691902757284 +C 1.54941786590029 -2.60558809517675 1.05249449028474 +C 1.28161449683729 -3.52546519695007 2.05069631851422 +C 0.67927476660959 -3.12294173146884 3.23003209287696 +C 0.33363196622262 -1.79273997936407 3.40611758369776 +C 0.59568878158429 -0.87292499468675 2.41012368080011 +H 2.02484987416092 -2.93032547081008 0.13779136855479 +H 1.54875192815885 -4.56248570896378 1.90653293584721 +H 0.32309924442599 0.16499541765010 2.54842743138190 +H 0.47788074411977 -3.84337294996186 4.00930642908633 +H -0.14290634933955 -1.47124683004818 4.32129956276960 +C -1.31354233409010 -2.05738187273839 -1.21701394805092 +C -1.15489171233855 -3.42777969103667 -1.15968222538261 +C -1.45842356284967 -4.10429711437290 0.01144255257322 +C -1.91397712019808 -3.40704297168263 1.11734713253341 +C -2.07244626427197 -2.03284591729032 1.06422605013934 +H -2.41573750635778 -1.49382234758003 1.93539220362731 +H -1.08223033452525 -1.50956277520308 -2.12676935625086 +H -0.79387079603549 -3.97077055115684 -2.02162799520968 +H -1.33419555922600 -5.17599787056505 0.06338389713932 +H -2.14384991303661 -3.93551839085528 2.03115609898636 +C -1.35819215570531 1.99049412728023 1.86302972644386 +C -3.46986728464012 0.84230553429840 1.95160992020785 +C -3.70162706052729 1.38254776766268 3.20335968435977 +C -2.76275353766619 2.21831150118451 3.78864933277745 +C -1.59338308776698 2.52985078159700 3.11481713469147 +H -0.45818537410003 2.23854249975912 1.30963612473897 +H -4.21044872897551 0.20572135920704 1.48659718233452 +H -4.62013281685454 1.15487431915264 3.72510850741329 +H -2.95026531152889 2.63568963605653 4.76718314629179 +H -0.86750166367990 3.19336388913234 3.56233808792617 +H 4.13491020860763 1.47706053173965 -3.38389423323127 +H 3.23854663639978 2.62890015710831 -4.51145289774504 diff --git a/examples/xtb/run.sh b/examples/xtb/run.sh new file mode 100644 index 0000000..6ecb9a1 --- /dev/null +++ b/examples/xtb/run.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$XTB_COMMAND geom.xyz --opt -P 1 --input cmmd.in > xtb.out diff --git a/examples/xtb/slurm-2858.out b/examples/xtb/slurm-2858.out new file mode 100644 index 0000000..3ed6755 --- /dev/null +++ b/examples/xtb/slurm-2858.out @@ -0,0 +1,2 @@ +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL +normal termination of xtb diff --git a/examples/xtb/wbo b/examples/xtb/wbo new file mode 100644 index 0000000..efdee6b --- /dev/null +++ b/examples/xtb/wbo @@ -0,0 +1,100 @@ + 1 2 0.84427417681960937 + 1 3 0.79054695156333776 + 1 4 0.91050014913262567 + 4 5 2.1335590644235296 + 1 6 0.11715577177264859 + 4 6 0.13841703661835511 + 5 6 1.6804432704048216 + 1 7 0.78391322483904269 + 3 8 0.97452769342762380 + 3 9 0.98591175276913545 + 3 10 0.98428405532438334 + 2 11 0.97097558036165643 + 2 12 0.97498509779637432 + 2 13 0.96880259450802575 + 12 14 1.3950392659857127 + 14 15 1.4382793605945186 + 12 16 0.10631889769481488 + 15 16 1.4416895152604481 + 14 17 0.10664401419723352 + 16 17 1.4291106681640886 + 12 18 1.3822267328446536 + 15 18 0.10999393888525678 + 17 18 1.4520978929688519 + 18 19 0.96270762503211760 + 14 20 0.90133014490492303 + 15 21 0.96957259051428113 + 16 22 0.97115344595891195 + 17 23 0.96978386241794012 + 8 24 1.3976084404509375 + 8 25 1.3825343152842111 + 24 26 0.10695209639041489 + 25 26 1.4555424256733012 + 8 27 0.10509187731714731 + 26 27 1.4276805051278456 + 24 28 1.4379954327735769 + 25 28 0.11009038546715444 + 27 28 1.4424603163140739 + 28 29 0.96946448732005575 + 27 30 0.97092950340931250 + 24 31 0.96076133286455923 + 25 32 0.95117551636193143 + 26 33 0.96920078408195087 + 11 34 1.4039850716965288 + 34 35 1.4371019640772982 + 11 36 0.10706064745391139 + 35 36 1.4429081650968467 + 34 37 0.10756928517508429 + 36 37 1.4289988684091077 + 11 38 1.3812792955523077 + 35 38 0.10987135639781342 + 37 38 1.4525883552714445 + 38 39 0.94919160963214411 + 34 40 0.95974595262630180 + 35 41 0.97001878668153418 + 36 42 0.97127145842517770 + 37 43 0.96979724544516832 + 13 44 1.3991433208488071 + 44 45 1.4417770279197613 + 13 46 0.10575308391317718 + 45 46 1.4386791230972082 + 44 47 0.10645700693874831 + 46 47 1.4299002830056664 + 13 48 1.3842975140345617 + 45 48 0.10890211472537245 + 47 48 1.4515454732462778 + 44 49 0.95837523482445164 + 45 50 0.97010621517377227 + 48 51 0.95120864432494845 + 46 52 0.97132511927671961 + 47 53 0.97007989576857945 + 10 54 1.3734797165775376 + 54 55 1.4540279504710683 + 10 56 0.10569140605930637 + 55 56 1.4263978836083830 + 54 57 0.10899035636406065 + 56 57 1.4423834470269963 + 10 58 1.4008503766396299 + 55 58 0.10633059584897500 + 57 58 1.4360695348521759 + 58 59 0.96105011766049775 + 54 60 0.91893949238170913 + 55 61 0.96917064420323507 + 56 62 0.97107913691089875 + 57 63 0.96974368925387577 + 9 64 1.3947577450333175 + 9 65 1.3847104515198900 + 64 66 0.10686462092357815 + 65 66 1.4512825718670750 + 9 67 0.10549978097885677 + 66 67 1.4301684320922552 + 64 68 1.4393382236999117 + 65 68 0.10971072753988990 + 67 68 1.4409328944731128 + 64 69 0.94167141089008521 + 65 70 0.96176760373332681 + 66 71 0.96934666872791730 + 67 72 0.97096180316890246 + 68 73 0.96958517787758924 + 6 74 0.94604004578594048 + 6 75 0.94690357565326799 diff --git a/examples/xtb/xtb.out b/examples/xtb/xtb.out new file mode 100644 index 0000000..b5ca6de --- /dev/null +++ b/examples/xtb/xtb.out @@ -0,0 +1,1768 @@ + ----------------------------------------------------------- + | ===================== | + | 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 08/29/2021 + + 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 2022/07/12 at 22:03:15.185 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /usr/local/bin/xtb geom.xyz --opt -P 1 --input cmmd.in + hostname : compute + coordinate file : geom.xyz + number of atoms : 75 + number of electrons : 210 + charge : 0 + spin : 0.0 + first test random number : 0.49822902127149 + + ID Z sym. atoms + 1 28 Ni 1 + 2 15 P 2, 3 + 3 7 N 4 + 4 6 C 5, 6, 8-18, 24-28, 34-38, 44-48, 54-58, 64-68 + 5 1 H 7, 19-23, 29-33, 39-43, 49-53, 59-63, 69-75 +constraining bond 1 2 to 1.4000000 Å, actual value: 2.3255589 Å + + ------------------------------------------------- + | 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 219 : + : # atomic orbitals 216 : + : # shells 120 : + : # electrons 210 : + : 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 -112.6197503 -0.112620E+03 0.527E+00 1.18 0.0 T + 2 -112.8639341 -0.244184E+00 0.296E+00 1.95 1.0 T + 3 -112.6628350 0.201099E+00 0.223E+00 1.24 1.0 T + 4 -112.8397568 -0.176922E+00 0.107E+00 1.57 1.0 T + 5 -112.9267287 -0.869719E-01 0.411E-01 1.71 1.0 T + 6 -112.9304721 -0.374337E-02 0.254E-01 1.60 1.0 T + 7 -112.9304368 0.352137E-04 0.181E-01 1.53 1.0 T + 8 -112.9311814 -0.744542E-03 0.105E-01 1.57 1.0 T + 9 -112.9313616 -0.180178E-03 0.633E-02 1.58 1.0 T + 10 -112.9314354 -0.738210E-04 0.373E-02 1.58 1.0 T + 11 -112.9314531 -0.176801E-04 0.203E-02 1.58 1.0 T + 12 -112.9314586 -0.555047E-05 0.875E-03 1.58 1.3 T + 13 -112.9314596 -0.982356E-06 0.500E-03 1.58 2.3 T + 14 -112.9314602 -0.652889E-06 0.236E-03 1.58 4.9 T + 15 -112.9314604 -0.119950E-06 0.106E-03 1.58 10.9 T + 16 -112.9314604 -0.686904E-08 0.825E-04 1.58 14.0 T + 17 -112.9314604 -0.139877E-07 0.469E-04 1.58 24.6 T + + *** convergence criteria satisfied after 17 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6746109 -18.3571 + ... ... ... ... + 99 2.0000 -0.3800848 -10.3426 + 100 2.0000 -0.3785378 -10.3005 + 101 2.0000 -0.3470306 -9.4432 + 102 2.0000 -0.3422071 -9.3119 + 103 2.0000 -0.3391716 -9.2293 + 104 2.0000 -0.3360422 -9.1442 + 105 2.0000 -0.3208142 -8.7298 (HOMO) + 106 -0.2627081 -7.1487 (LUMO) + 107 -0.2488781 -6.7723 + 108 -0.2446274 -6.6566 + 109 -0.2430883 -6.6148 + 110 -0.2396634 -6.5216 + ... ... ... + 216 2.5080606 68.2478 + ------------------------------------------------------------- + HL-Gap 0.0581061 Eh 1.5811 eV + Fermi-level -0.2917612 Eh -7.9392 eV + + SCC (total) 0 d, 0 h, 0 min, 0.286 sec + SCC setup ... 0 min, 0.001 sec ( 0.484%) + Dispersion ... 0 min, 0.003 sec ( 1.068%) + classical contributions ... 0 min, 0.001 sec ( 0.290%) + integral evaluation ... 0 min, 0.070 sec ( 24.498%) + iterations ... 0 min, 0.129 sec ( 44.961%) + molecular gradient ... 0 min, 0.081 sec ( 28.254%) + printout ... 0 min, 0.001 sec ( 0.437%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -110.747350157116 Eh :: + :: gradient norm 0.247327894133 Eh/a0 :: + :: HOMO-LUMO gap 1.581147922656 eV :: + ::.................................................:: + :: SCC energy -112.931460386219 Eh :: + :: -> isotropic ES 0.037897485140 Eh :: + :: -> anisotropic ES 0.008483807661 Eh :: + :: -> anisotropic XC 0.065598302786 Eh :: + :: -> dispersion -0.126835097161 Eh :: + :: repulsion energy 2.025083914659 Eh :: + :: add. restraining 0.152959278048 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : optimization level normal : + : max. optcycles 500 : + : ANC micro-cycles 20 : + : degrees of freedom 219 : + :.................................................: + : RF solver davidson : + : write xtbopt.log true : + : linear? false : + : energy convergence 0.5000000E-05 Eh : + : grad. convergence 0.1000000E-02 Eh/α : + : maximium RF displ. 1.0000000 : + : Hlow (freq-cutoff) 0.1000000E-01 : + : Hmax (freq-cutoff) 5.0000000 : + : S6 in model hess. 20.0000000 : + ................................................... + +generating ANC from model Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 9.9220447484492588E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010017 0.010158 0.010228 0.010453 0.010497 + 0.010528 0.010597 0.010674 0.010749 0.010776 0.010799 + Highest eigenvalues + 2.002632 2.006824 2.007405 2.008292 2.009450 2.718584 + + +........................................................................ +.............................. CYCLE 1 .............................. +........................................................................ + 1 -112.9314604 -0.112931E+03 0.295E-04 1.58 0.0 T + 2 -112.9314604 -0.422602E-09 0.229E-04 1.58 50.4 T + 3 -112.9314604 -0.217568E-10 0.184E-04 1.58 62.7 T + SCC iter. ... 0 min, 0.021 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.7473502 Eh change -0.3077318E-08 Eh + gradient norm : 0.2473276 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.5388286 α lambda -0.1151695E+00 + maximum displ.: 0.2838874 α in ANC's #140, #59, #160, ... + +........................................................................ +.............................. CYCLE 2 .............................. +........................................................................ + 1 -112.9044696 -0.112904E+03 0.375E-01 1.58 0.0 T + 2 -112.9053953 -0.925756E-03 0.211E-01 1.55 1.0 T + 3 -112.9047103 0.685007E-03 0.155E-01 1.62 1.0 T + 4 -112.9056037 -0.893349E-03 0.100E-01 1.56 1.0 T + 5 -112.9058311 -0.227376E-03 0.602E-02 1.58 1.0 T + 6 -112.9058974 -0.663045E-04 0.432E-02 1.57 1.0 T + 7 -112.9059060 -0.863505E-05 0.300E-02 1.58 1.0 T + 8 -112.9059125 -0.654916E-05 0.155E-02 1.57 1.0 T + 9 -112.9059147 -0.217415E-05 0.992E-03 1.57 1.2 T + 10 -112.9059164 -0.168520E-05 0.413E-03 1.57 2.8 T + 11 -112.9059165 -0.131901E-06 0.255E-03 1.57 4.5 T + 12 -112.9059166 -0.603000E-07 0.145E-03 1.57 8.0 T + 13 -112.9059166 -0.322675E-07 0.788E-04 1.57 14.7 T + 14 -112.9059166 -0.110050E-07 0.334E-04 1.57 34.5 T + SCC iter. ... 0 min, 0.091 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8208899 Eh change -0.7353974E-01 Eh + gradient norm : 0.0421982 Eh/α predicted -0.7430495E-01 ( 1.04%) + displ. norm : 0.4421138 α lambda -0.1101331E-01 + maximum displ.: 0.1913878 α in ANC's #23, #59, #21, ... + +........................................................................ +.............................. CYCLE 3 .............................. +........................................................................ + 1 -112.9125885 -0.112913E+03 0.258E-01 1.64 0.0 T + 2 -112.9127236 -0.135103E-03 0.153E-01 1.62 1.0 T + 3 -112.9121816 0.541985E-03 0.949E-02 1.65 1.0 T + 4 -112.9128130 -0.631411E-03 0.411E-02 1.62 1.0 T + 5 -112.9128571 -0.441207E-04 0.282E-02 1.63 1.0 T + 6 -112.9128703 -0.132077E-04 0.202E-02 1.62 1.0 T + 7 -112.9128758 -0.546778E-05 0.105E-02 1.63 1.1 T + 8 -112.9128773 -0.151929E-05 0.612E-03 1.62 1.9 T + 9 -112.9128777 -0.413354E-06 0.411E-03 1.62 2.8 T + 10 -112.9128779 -0.108299E-06 0.189E-03 1.62 6.1 T + 11 -112.9128779 -0.260775E-07 0.102E-03 1.62 11.3 T + 12 -112.9128779 -0.161673E-07 0.616E-04 1.62 18.7 T + 13 -112.9128779 -0.342554E-08 0.316E-04 1.62 36.6 T + SCC iter. ... 0 min, 0.088 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8251267 Eh change -0.4236815E-02 Eh + gradient norm : 0.0538385 Eh/α predicted -0.6582999E-02 ( 55.38%) + displ. norm : 0.2907379 α lambda -0.4294804E-02 + maximum displ.: 0.1406438 α in ANC's #23, #25, #26, ... + +........................................................................ +.............................. CYCLE 4 .............................. +........................................................................ + 1 -112.9238193 -0.112924E+03 0.139E-01 1.62 0.0 T + 2 -112.9238214 -0.211898E-05 0.844E-02 1.57 1.0 T + 3 -112.9236029 0.218534E-03 0.711E-02 1.62 1.0 T + 4 -112.9239456 -0.342660E-03 0.163E-02 1.59 1.0 T + 5 -112.9239520 -0.649235E-05 0.948E-03 1.59 1.2 T + 6 -112.9239546 -0.258772E-05 0.525E-03 1.59 2.2 T + 7 -112.9239548 -0.196046E-06 0.329E-03 1.59 3.5 T + 8 -112.9239549 -0.844542E-07 0.178E-03 1.59 6.5 T + 9 -112.9239550 -0.772817E-07 0.112E-03 1.59 10.3 T + 10 -112.9239550 -0.774386E-08 0.482E-04 1.59 24.0 T + 11 -112.9239550 -0.335675E-08 0.281E-04 1.59 41.1 T + SCC iter. ... 0 min, 0.075 sec + gradient ... 0 min, 0.081 sec + * total energy : -110.8273734 Eh change -0.2246682E-02 Eh + gradient norm : 0.0157705 Eh/α predicted -0.2328915E-02 ( 3.66%) + displ. norm : 0.3507500 α lambda -0.2079652E-02 + maximum displ.: 0.2146608 α in ANC's #19, #9, #23, ... + +........................................................................ +.............................. CYCLE 5 .............................. +........................................................................ + 1 -112.9264497 -0.112926E+03 0.133E-01 1.67 0.0 T + 2 -112.9264765 -0.267343E-04 0.821E-02 1.64 1.0 T + 3 -112.9263445 0.131952E-03 0.519E-02 1.67 1.0 T + 4 -112.9264937 -0.149210E-03 0.180E-02 1.64 1.0 T + 5 -112.9265053 -0.115741E-04 0.112E-02 1.65 1.0 T + 6 -112.9265082 -0.292714E-05 0.599E-03 1.65 1.9 T + 7 -112.9265087 -0.522952E-06 0.278E-03 1.65 4.2 T + 8 -112.9265088 -0.948156E-07 0.145E-03 1.65 8.0 T + 9 -112.9265089 -0.791241E-07 0.807E-04 1.65 14.3 T + 10 -112.9265089 -0.472112E-08 0.458E-04 1.65 25.2 T + SCC iter. ... 0 min, 0.068 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8274430 Eh change -0.6961091E-04 Eh + gradient norm : 0.0293881 Eh/α predicted -0.1167783E-02 (1577.59%) + displ. norm : 0.2412201 α lambda -0.2273219E-02 + maximum displ.: 0.0930265 α in ANC's #12, #15, #14, ... + +........................................................................ +.............................. CYCLE 6 .............................. +........................................................................ + 1 -112.9297701 -0.112930E+03 0.110E-01 1.64 0.0 T + 2 -112.9298000 -0.299218E-04 0.709E-02 1.60 1.0 T + 3 -112.9297014 0.986958E-04 0.540E-02 1.64 1.0 T + 4 -112.9298187 -0.117391E-03 0.198E-02 1.61 1.0 T + 5 -112.9298386 -0.198109E-04 0.120E-02 1.61 1.0 T + 6 -112.9298393 -0.752690E-06 0.784E-03 1.61 1.5 T + 7 -112.9298403 -0.992977E-06 0.431E-03 1.61 2.7 T + 8 -112.9298404 -0.109303E-06 0.273E-03 1.61 4.2 T + 9 -112.9298404 -0.184109E-08 0.160E-03 1.61 7.2 T + 10 -112.9298405 -0.630934E-07 0.546E-04 1.61 21.2 T + 11 -112.9298405 -0.206138E-08 0.313E-04 1.61 36.9 T + SCC iter. ... 0 min, 0.079 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8287158 Eh change -0.1272743E-02 Eh + gradient norm : 0.0091127 Eh/α predicted -0.1202748E-02 ( -5.50%) + displ. norm : 0.2416899 α lambda -0.6473548E-03 + maximum displ.: 0.1325200 α in ANC's #19, #15, #9, ... + +........................................................................ +.............................. CYCLE 7 .............................. +........................................................................ + 1 -112.9297903 -0.112930E+03 0.106E-01 1.62 0.0 T + 2 -112.9297741 0.162433E-04 0.685E-02 1.58 1.0 T + 3 -112.9296861 0.880367E-04 0.585E-02 1.62 1.0 T + 4 -112.9298697 -0.183635E-03 0.135E-02 1.60 1.0 T + 5 -112.9298719 -0.219030E-05 0.101E-02 1.60 1.1 T + 6 -112.9298728 -0.909590E-06 0.587E-03 1.60 2.0 T + 7 -112.9298736 -0.799406E-06 0.242E-03 1.60 4.8 T + 8 -112.9298736 -0.370321E-07 0.160E-03 1.60 7.2 T + 9 -112.9298737 -0.481454E-07 0.100E-03 1.60 11.5 T + 10 -112.9298737 -0.836218E-08 0.490E-04 1.60 23.6 T + 11 -112.9298737 -0.117404E-08 0.253E-04 1.60 45.6 T + SCC iter. ... 0 min, 0.072 sec + gradient ... 0 min, 0.080 sec + * total energy : -110.8290424 Eh change -0.3266241E-03 Eh + gradient norm : 0.0101359 Eh/α predicted -0.3425850E-03 ( 4.89%) + displ. norm : 0.2873242 α lambda -0.5020290E-03 + maximum displ.: 0.1596007 α in ANC's #19, #15, #10, ... + +........................................................................ +.............................. CYCLE 8 .............................. +........................................................................ + 1 -112.9295169 -0.112930E+03 0.877E-02 1.62 0.0 T + 2 -112.9295411 -0.241676E-04 0.565E-02 1.58 1.0 T + 3 -112.9294923 0.487778E-04 0.396E-02 1.61 1.0 T + 4 -112.9295504 -0.580641E-04 0.161E-02 1.58 1.0 T + 5 -112.9295629 -0.125306E-04 0.969E-03 1.59 1.2 T + 6 -112.9295634 -0.424745E-06 0.573E-03 1.59 2.0 T + 7 -112.9295643 -0.950249E-06 0.205E-03 1.59 5.6 T + 8 -112.9295643 -0.231238E-07 0.135E-03 1.59 8.5 T + 9 -112.9295643 -0.776059E-08 0.843E-04 1.59 13.7 T + 10 -112.9295643 -0.160739E-07 0.381E-04 1.59 30.3 T + SCC iter. ... 0 min, 0.070 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8293386 Eh change -0.2962555E-03 Eh + gradient norm : 0.0055342 Eh/α predicted -0.2717410E-03 ( -8.27%) + displ. norm : 0.2092966 α lambda -0.2399382E-03 + maximum displ.: 0.1145270 α in ANC's #19, #10, #15, ... + +........................................................................ +.............................. CYCLE 9 .............................. +........................................................................ + 1 -112.9314298 -0.112931E+03 0.670E-02 1.60 0.0 T + 2 -112.9314334 -0.366584E-05 0.430E-02 1.57 1.0 T + 3 -112.9313881 0.453460E-04 0.355E-02 1.60 1.0 T + 4 -112.9314476 -0.594784E-04 0.948E-03 1.58 1.2 T + 5 -112.9314493 -0.174659E-05 0.663E-03 1.58 1.7 T + 6 -112.9314497 -0.370606E-06 0.376E-03 1.58 3.1 T + 7 -112.9314501 -0.381593E-06 0.129E-03 1.58 9.0 T + 8 -112.9314501 -0.407882E-07 0.855E-04 1.58 13.5 T + 9 -112.9314501 -0.109551E-07 0.566E-04 1.58 20.4 T + SCC iter. ... 0 min, 0.064 sec + gradient ... 0 min, 0.081 sec + * total energy : -110.8294840 Eh change -0.1454085E-03 Eh + gradient norm : 0.0041896 Eh/α predicted -0.1252250E-03 ( -13.88%) + displ. norm : 0.1840069 α lambda -0.1430000E-03 + maximum displ.: 0.0710924 α in ANC's #4, #18, #19, ... + +........................................................................ +.............................. CYCLE 10 .............................. +........................................................................ + 1 -112.9312723 -0.112931E+03 0.451E-02 1.58 0.0 T + 2 -112.9312727 -0.369368E-06 0.279E-02 1.58 1.0 T + 3 -112.9312480 0.246960E-04 0.192E-02 1.59 1.0 T + 4 -112.9312762 -0.281859E-04 0.400E-03 1.58 2.9 T + 5 -112.9312763 -0.128938E-06 0.304E-03 1.58 3.8 T + 6 -112.9312765 -0.242140E-06 0.167E-03 1.58 6.9 T + 7 -112.9312766 -0.808238E-08 0.760E-04 1.58 15.2 T + 8 -112.9312766 -0.273655E-07 0.320E-04 1.58 36.0 T + SCC iter. ... 0 min, 0.056 sec + gradient ... 0 min, 0.081 sec + * total energy : -110.8295887 Eh change -0.1046585E-03 Eh + gradient norm : 0.0031761 Eh/α predicted -0.7392215E-04 ( -29.37%) + displ. norm : 0.2601848 α lambda -0.1570695E-03 + maximum displ.: 0.1126082 α in ANC's #18, #4, #10, ... + +........................................................................ +.............................. CYCLE 11 .............................. +........................................................................ + 1 -112.9313106 -0.112931E+03 0.611E-02 1.58 0.0 T + 2 -112.9313115 -0.931346E-06 0.364E-02 1.58 1.0 T + 3 -112.9312847 0.268244E-04 0.188E-02 1.59 1.0 T + 4 -112.9313140 -0.293067E-04 0.376E-03 1.58 3.1 T + 5 -112.9313143 -0.301483E-06 0.267E-03 1.58 4.3 T + 6 -112.9313145 -0.159562E-06 0.153E-03 1.58 7.5 T + 7 -112.9313145 -0.108134E-07 0.754E-04 1.58 15.3 T + 8 -112.9313145 -0.172974E-07 0.363E-04 1.58 31.8 T + SCC iter. ... 0 min, 0.053 sec + gradient ... 0 min, 0.091 sec + * total energy : -110.8297037 Eh change -0.1149568E-03 Eh + gradient norm : 0.0038761 Eh/α predicted -0.8385170E-04 ( -27.06%) + displ. norm : 0.2839222 α lambda -0.1334775E-03 + maximum displ.: 0.1308330 α in ANC's #4, #18, #10, ... + +........................................................................ +.............................. CYCLE 12 .............................. +........................................................................ + 1 -112.9307594 -0.112931E+03 0.656E-02 1.58 0.0 T + 2 -112.9307605 -0.111433E-05 0.389E-02 1.58 1.0 T + 3 -112.9307478 0.127207E-04 0.127E-02 1.59 1.0 T + 4 -112.9307614 -0.136741E-04 0.358E-03 1.58 3.2 T + 5 -112.9307618 -0.358283E-06 0.229E-03 1.58 5.0 T + 6 -112.9307619 -0.110490E-06 0.127E-03 1.58 9.1 T + 7 -112.9307619 -0.127498E-07 0.633E-04 1.58 18.2 T + 8 -112.9307619 -0.103172E-07 0.338E-04 1.58 34.2 T + SCC iter. ... 0 min, 0.053 sec + gradient ... 0 min, 0.081 sec + * total energy : -110.8298012 Eh change -0.9756331E-04 Eh + gradient norm : 0.0041434 Eh/α predicted -0.7212112E-04 ( -26.08%) + displ. norm : 0.2666024 α lambda -0.1044015E-03 + maximum displ.: 0.1293267 α in ANC's #4, #18, #10, ... + +........................................................................ +.............................. CYCLE 13 .............................. +........................................................................ + 1 -112.9306996 -0.112931E+03 0.608E-02 1.58 0.0 T + 2 -112.9307008 -0.111238E-05 0.358E-02 1.58 1.0 T + 3 -112.9306963 0.447499E-05 0.837E-03 1.58 1.4 T + 4 -112.9307014 -0.511127E-05 0.273E-03 1.58 4.2 T + 5 -112.9307014 -0.208101E-08 0.191E-03 1.58 6.1 T + 6 -112.9307015 -0.140577E-06 0.985E-04 1.58 11.7 T + 7 -112.9307016 -0.174826E-07 0.560E-04 1.58 20.6 T + SCC iter. ... 0 min, 0.047 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8298758 Eh change -0.7461408E-04 Eh + gradient norm : 0.0031054 Eh/α predicted -0.5591494E-04 ( -25.06%) + displ. norm : 0.2037966 α lambda -0.6687345E-04 + maximum displ.: 0.1030208 α in ANC's #4, #18, #13, ... + +........................................................................ +.............................. CYCLE 14 .............................. +........................................................................ + 1 -112.9311339 -0.112931E+03 0.475E-02 1.59 0.0 T + 2 -112.9311346 -0.734319E-06 0.283E-02 1.59 1.0 T + 3 -112.9311298 0.480874E-05 0.925E-03 1.58 1.2 T + 4 -112.9311352 -0.541570E-05 0.305E-03 1.59 3.8 T + 5 -112.9311351 0.103348E-06 0.237E-03 1.59 4.9 T + 6 -112.9311353 -0.192576E-06 0.720E-04 1.59 16.0 T + 7 -112.9311353 -0.145660E-07 0.388E-04 1.59 29.7 T + SCC iter. ... 0 min, 0.048 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8299224 Eh change -0.4654021E-04 Eh + gradient norm : 0.0021399 Eh/α predicted -0.3482997E-04 ( -25.16%) + displ. norm : 0.1387836 α lambda -0.3771282E-04 + maximum displ.: 0.0696389 α in ANC's #4, #13, #10, ... + +........................................................................ +.............................. CYCLE 15 .............................. +........................................................................ + 1 -112.9314899 -0.112931E+03 0.327E-02 1.59 0.0 T + 2 -112.9314904 -0.508711E-06 0.196E-02 1.59 1.0 T + 3 -112.9314851 0.526142E-05 0.907E-03 1.58 1.3 T + 4 -112.9314910 -0.591081E-05 0.224E-03 1.59 5.2 T + 5 -112.9314911 -0.470526E-07 0.175E-03 1.59 6.6 T + 6 -112.9314911 -0.568710E-07 0.691E-04 1.59 16.7 T + 7 -112.9314911 -0.128779E-07 0.329E-04 1.59 35.1 T + SCC iter. ... 0 min, 0.047 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8299491 Eh change -0.2673971E-04 Eh + gradient norm : 0.0019376 Eh/α predicted -0.1922186E-04 ( -28.11%) + displ. norm : 0.1801631 α lambda -0.2823161E-04 + maximum displ.: 0.0909081 α in ANC's #13, #4, #10, ... + +........................................................................ +.............................. CYCLE 16 .............................. +........................................................................ + 1 -112.9315320 -0.112932E+03 0.478E-02 1.59 0.0 T + 2 -112.9315325 -0.521752E-06 0.292E-02 1.59 1.0 T + 3 -112.9315118 0.207280E-04 0.173E-02 1.59 1.0 T + 4 -112.9315347 -0.229369E-04 0.414E-03 1.59 2.8 T + 5 -112.9315346 0.803986E-07 0.325E-03 1.59 3.6 T + 6 -112.9315349 -0.300216E-06 0.840E-04 1.59 13.8 T + 7 -112.9315350 -0.119864E-07 0.507E-04 1.59 22.8 T + SCC iter. ... 0 min, 0.050 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8299727 Eh change -0.2359180E-04 Eh + gradient norm : 0.0020296 Eh/α predicted -0.1432153E-04 ( -39.29%) + displ. norm : 0.0581064 α lambda -0.1683588E-04 + maximum displ.: 0.0308774 α in ANC's #13, #4, #12, ... + +........................................................................ +.............................. CYCLE 17 .............................. +........................................................................ + 1 -112.9314184 -0.112931E+03 0.178E-02 1.59 0.0 T + 2 -112.9314187 -0.239218E-06 0.113E-02 1.59 1.0 T + 3 -112.9314172 0.142019E-05 0.518E-03 1.59 2.2 T + 4 -112.9314188 -0.156676E-05 0.197E-03 1.59 5.8 T + 5 -112.9314189 -0.624411E-07 0.131E-03 1.59 8.8 T + 6 -112.9314189 -0.207050E-07 0.676E-04 1.59 17.1 T + 7 -112.9314189 -0.147897E-07 0.302E-04 1.59 38.2 T + SCC iter. ... 0 min, 0.048 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8299859 Eh change -0.1315908E-04 Eh + gradient norm : 0.0015106 Eh/α predicted -0.8448625E-05 ( -35.80%) + displ. norm : 0.2139688 α lambda -0.3440912E-04 + maximum displ.: 0.1119195 α in ANC's #13, #14, #4, ... + +........................................................................ +.............................. CYCLE 18 .............................. +........................................................................ + 1 -112.9308968 -0.112931E+03 0.548E-02 1.59 0.0 T + 2 -112.9308974 -0.624216E-06 0.324E-02 1.59 1.0 T + 3 -112.9308759 0.215524E-04 0.159E-02 1.58 1.0 T + 4 -112.9308994 -0.235781E-04 0.244E-03 1.59 4.7 T + 5 -112.9308997 -0.312758E-06 0.141E-03 1.59 8.2 T + 6 -112.9308998 -0.396170E-07 0.714E-04 1.59 16.2 T + 7 -112.9308998 -0.596543E-09 0.396E-04 1.59 29.1 T + SCC iter. ... 0 min, 0.051 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300104 Eh change -0.2452564E-04 Eh + gradient norm : 0.0025476 Eh/α predicted -0.1755831E-04 ( -28.41%) + displ. norm : 0.0495581 α lambda -0.1195330E-04 + maximum displ.: 0.0245332 α in ANC's #13, #4, #10, ... + +........................................................................ +.............................. CYCLE 19 .............................. +........................................................................ + 1 -112.9309832 -0.112931E+03 0.126E-02 1.59 0.0 T + 2 -112.9309833 -0.865888E-07 0.764E-03 1.59 1.5 T + 3 -112.9309822 0.104795E-05 0.401E-03 1.59 2.9 T + 4 -112.9309834 -0.113794E-05 0.115E-03 1.59 10.1 T + 5 -112.9309834 -0.153422E-07 0.813E-04 1.59 14.2 T + 6 -112.9309834 -0.713057E-08 0.385E-04 1.59 30.0 T + SCC iter. ... 0 min, 0.040 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8300213 Eh change -0.1090482E-04 Eh + gradient norm : 0.0019930 Eh/α predicted -0.5993402E-05 ( -45.04%) + displ. norm : 0.3675391 α lambda -0.5383599E-04 + maximum displ.: 0.1788280 α in ANC's #13, #4, #14, ... + +........................................................................ +.............................. CYCLE 20 .............................. +........................................................................ + 1 -112.9317033 -0.112932E+03 0.943E-02 1.59 0.0 T + 2 -112.9317069 -0.353356E-05 0.573E-02 1.58 1.0 T + 3 -112.9316439 0.629463E-04 0.308E-02 1.60 1.0 T + 4 -112.9317128 -0.688415E-04 0.830E-03 1.58 1.4 T + 5 -112.9317129 -0.937112E-07 0.595E-03 1.58 1.9 T + 6 -112.9317132 -0.361972E-06 0.273E-03 1.58 4.2 T + 7 -112.9317135 -0.302808E-06 0.104E-03 1.58 11.2 T + 8 -112.9317135 -0.251156E-07 0.607E-04 1.58 19.0 T + 9 -112.9317136 -0.752978E-08 0.398E-04 1.58 29.0 T + SCC iter. ... 0 min, 0.060 sec + gradient ... 0 min, 0.078 sec + * total energy : -110.8300570 Eh change -0.3572901E-04 Eh + gradient norm : 0.0031113 Eh/α predicted -0.2853640E-04 ( -20.13%) + displ. norm : 0.0448753 α lambda -0.1268685E-04 + maximum displ.: 0.0211888 α in ANC's #13, #14, #4, ... + * RMSD in coord.: 0.3378985 α energy gain -0.8270687E-01 Eh + +generating ANC from model Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 9.9301530475803621E-003 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.010000 0.010062 0.010181 0.010231 0.010477 0.010504 + 0.010575 0.010637 0.010702 0.010787 0.010804 0.010858 + Highest eigenvalues + 2.003178 2.006852 2.007783 2.008409 2.009057 2.697622 + + +........................................................................ +.............................. CYCLE 21 .............................. +........................................................................ + 1 -112.9316353 -0.112932E+03 0.114E-02 1.58 0.0 T + 2 -112.9316353 -0.220117E-07 0.693E-03 1.58 1.7 T + 3 -112.9316340 0.127179E-05 0.413E-03 1.59 2.8 T + 4 -112.9316354 -0.140373E-05 0.880E-04 1.58 13.1 T + 5 -112.9316354 0.508695E-08 0.673E-04 1.58 17.2 T + 6 -112.9316354 -0.113302E-07 0.302E-04 1.58 38.2 T + SCC iter. ... 0 min, 0.040 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300682 Eh change -0.1120296E-04 Eh + gradient norm : 0.0021353 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.0268821 α lambda -0.1321218E-04 + maximum displ.: 0.0124843 α in ANC's #14, #8, #19, ... + +........................................................................ +.............................. CYCLE 22 .............................. +........................................................................ + 1 -112.9317772 -0.112932E+03 0.111E-02 1.58 0.0 T + 2 -112.9317774 -0.166300E-06 0.673E-03 1.59 1.7 T + 3 -112.9317767 0.758944E-06 0.350E-03 1.59 3.3 T + 4 -112.9317775 -0.820366E-06 0.110E-03 1.58 10.5 T + 5 -112.9317775 -0.594517E-07 0.612E-04 1.59 18.9 T + 6 -112.9317775 -0.541380E-08 0.346E-04 1.58 33.4 T + SCC iter. ... 0 min, 0.040 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300752 Eh change -0.6952921E-05 Eh + gradient norm : 0.0010993 Eh/α predicted -0.7498524E-05 ( 7.85%) + displ. norm : 0.0675518 α lambda -0.1964839E-04 + maximum displ.: 0.0368100 α in ANC's #12, #8, #10, ... + +........................................................................ +.............................. CYCLE 23 .............................. +........................................................................ + 1 -112.9319144 -0.112932E+03 0.222E-02 1.58 0.0 T + 2 -112.9319147 -0.268577E-06 0.133E-02 1.58 1.0 T + 3 -112.9319110 0.371777E-05 0.691E-03 1.58 1.7 T + 4 -112.9319151 -0.411488E-05 0.157E-03 1.58 7.3 T + 5 -112.9319151 -0.603718E-07 0.102E-03 1.58 11.3 T + 6 -112.9319152 -0.341086E-07 0.514E-04 1.58 22.5 T + 7 -112.9319152 0.104028E-08 0.298E-04 1.58 38.8 T + SCC iter. ... 0 min, 0.049 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300767 Eh change -0.1472559E-05 Eh + gradient norm : 0.0029129 Eh/α predicted -0.9847072E-05 ( 568.70%) + displ. norm : 0.0134272 α lambda -0.1277690E-04 + maximum displ.: 0.0057422 α in ANC's #14, #8, #23, ... + +........................................................................ +.............................. CYCLE 24 .............................. +........................................................................ + 1 -112.9317336 -0.112932E+03 0.611E-03 1.58 0.0 T + 2 -112.9317337 -0.475631E-07 0.371E-03 1.58 3.1 T + 3 -112.9317334 0.276913E-06 0.205E-03 1.58 5.6 T + 4 -112.9317337 -0.304712E-06 0.728E-04 1.58 15.9 T + 5 -112.9317337 -0.135784E-07 0.374E-04 1.58 30.8 T + SCC iter. ... 0 min, 0.037 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300859 Eh change -0.9265377E-05 Eh + gradient norm : 0.0013717 Eh/α predicted -0.6390223E-05 ( -31.03%) + displ. norm : 0.0376694 α lambda -0.7674891E-05 + maximum displ.: 0.0175482 α in ANC's #12, #14, #10, ... + +........................................................................ +.............................. CYCLE 25 .............................. +........................................................................ + 1 -112.9315833 -0.112932E+03 0.110E-02 1.58 0.0 T + 2 -112.9315834 -0.816344E-07 0.661E-03 1.59 1.7 T + 3 -112.9315831 0.269685E-06 0.223E-03 1.58 5.2 T + 4 -112.9315834 -0.302389E-06 0.859E-04 1.59 13.4 T + 5 -112.9315834 -0.644040E-08 0.534E-04 1.59 21.6 T + SCC iter. ... 0 min, 0.034 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300913 Eh change -0.5421600E-05 Eh + gradient norm : 0.0008815 Eh/α predicted -0.3840824E-05 ( -29.16%) + displ. norm : 0.0356130 α lambda -0.3106521E-05 + maximum displ.: 0.0225941 α in ANC's #12, #10, #13, ... + +........................................................................ +.............................. CYCLE 26 .............................. +........................................................................ + 1 -112.9316287 -0.112932E+03 0.940E-03 1.58 0.0 T + 2 -112.9316287 -0.155613E-07 0.564E-03 1.58 2.0 T + 3 -112.9316283 0.414562E-06 0.219E-03 1.59 5.3 T + 4 -112.9316287 -0.448320E-06 0.580E-04 1.58 19.9 T + 5 -112.9316287 -0.171886E-08 0.414E-04 1.58 27.9 T + SCC iter. ... 0 min, 0.034 sec + gradient ... 0 min, 0.079 sec + * total energy : -110.8300955 Eh change -0.4173454E-05 Eh + gradient norm : 0.0007146 Eh/α predicted -0.1558765E-05 ( -62.65%) + displ. norm : 0.2367297 α lambda -0.1797021E-04 + maximum displ.: 0.1543113 α in ANC's #12, #10, #13, ... + + *** GEOMETRY OPTIMIZATION CONVERGED AFTER 26 ITERATIONS *** + +------------------------------------------------------------------------ + total energy gain : -0.0827454 Eh -51.9235 kcal/mol + total RMSD : 0.3403251 a0 0.1801 Å + total power (kW/mol): -8.3556886 (step) -50.8234 (real) +------------------------------------------------------------------------ + + ANCopt (total) 0 d, 0 h, 0 min, 4.275 sec + optimizer setup ... 0 min, 0.000 sec ( 0.004%) + model hessian ... 0 min, 0.076 sec ( 1.786%) + ANC generation ... 0 min, 0.009 sec ( 0.210%) + coordinate transformation ... 0 min, 0.002 sec ( 0.045%) + single point calculation ... 0 min, 4.164 sec ( 97.421%) + optimization log ... 0 min, 0.005 sec ( 0.111%) + hessian update ... 0 min, 0.001 sec ( 0.020%) + rational function ... 0 min, 0.004 sec ( 0.097%) + +================ + final structure: +================ +75 + xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) +Ni 0.08243389951932 0.93202350590695 -1.23431320761512 +P 1.41953774359064 0.01838535219070 -0.21955334884553 +P -1.76133948435919 0.35494822208427 -0.22650396156191 +N 1.18062333451608 1.05763915923260 -2.67210265916336 +C 2.18681318232175 1.57678154721491 -3.05577192318648 +C 3.28827153966392 2.06992644300394 -3.56911887043726 +H -0.57581421878519 2.10886060002217 -1.81473143825128 +C -3.35903282923318 0.58321019522907 -1.08730548953440 +C -2.22089429101956 1.08772572253197 1.37440175567354 +C -1.74267641502580 -1.45108125370418 -0.00523527240903 +C 2.81873038080783 -0.77460529060656 -1.09622319798032 +C 2.28225679054355 1.29873187279262 0.76636458126901 +C 1.16448936154582 -1.21951612259804 1.11449796064020 +C 2.10189857110589 2.63180541055433 0.41062746313375 +C 2.73270855329512 3.63978258909001 1.11843545591404 +C 3.55415329450763 3.32313256893040 2.18670509227658 +C 3.74264321470163 1.99705883903516 2.54474424155481 +C 3.11120050340738 0.98806546902920 1.84174816169329 +H 3.25785465830247 -0.04431468530800 2.12907302395787 +H 1.45519638965419 2.87541769129398 -0.43193656701326 +H 2.58271408580005 4.67142518398834 0.83544337873592 +H 4.04886059292670 4.10692521870724 2.74167644628276 +H 4.38626883570268 1.74823781752917 3.37655302139205 +C -4.24972506916360 -0.45243701683880 -1.34093575431546 +C -3.69441130870102 1.88292531512061 -1.45481949215978 +C -4.90482724656669 2.14530962876769 -2.06558189793976 +C -5.79114361445870 1.10958630775627 -2.31767931872299 +C -5.46064937773730 -0.18522601430611 -1.95648549821727 +H -6.14877119463682 -0.99471266567653 -2.15385376652177 +H -6.73657787728063 1.31125221285506 -2.79911044741859 +H -4.00113993121911 -1.46758113471078 -1.06416985495722 +H -2.98660167632515 2.67996095503892 -1.26751060204398 +H -5.15799832822826 3.15593950025378 -2.35047202590407 +C 4.15634026083413 -0.47680689130393 -0.87712448167676 +C 5.13887472891231 -1.11548400498868 -1.61494219073649 +C 4.79783002229904 -2.05009542018364 -2.57669838843667 +C 3.46376106881415 -2.34230428516537 -2.81034636594498 +C 2.48213729871796 -1.70371412052569 -2.07858624946513 +H 1.43749797042867 -1.90744652652998 -2.27746123130539 +H 4.43880080364750 0.26263563588576 -0.14187029039859 +H 6.17798767716942 -0.87437516485698 -1.44033626752924 +H 5.56903158762298 -2.54157077586189 -3.15175204165230 +H 3.19139726082478 -3.06029067109793 -3.57064359476840 +C 1.46685241186991 -2.56675733921089 0.95939663951237 +C 1.21372198652539 -3.46270352733545 1.98300000510111 +C 0.65398380213149 -3.02751472068786 3.17143302628829 +C 0.33774337532904 -1.68826132722456 3.33031945846640 +C 0.58504700116740 -0.79391246896341 2.30739531923721 +H 1.91016390063005 -2.91948180658108 0.03910754975531 +H 1.45940394615401 -4.50672253666830 1.85119661393806 +H 0.33945605791895 0.25148663423561 2.43986650327150 +H 0.46407757523531 -3.72871101507026 3.97091908382513 +H -0.10300365601700 -1.33873508323693 4.25338298998218 +C -1.29288358217244 -2.13829993805296 -1.13178391239685 +C -1.20209713047619 -3.51548581233922 -1.12143423028839 +C -1.55395641203173 -4.21544437707507 0.02263714419459 +C -1.98946614875890 -3.53535629385116 1.14693587473095 +C -2.08523640513556 -2.15380238948944 1.14000774460283 +H -2.41158932974728 -1.62966443465771 2.02622946700866 +H -1.02188316028882 -1.56408422270446 -2.01545504537687 +H -0.85627765750308 -4.04574620057472 -1.99711413362847 +H -1.48185820913360 -5.29294747271936 0.03900188721714 +H -2.25406949553355 -4.08335006744909 2.03960055712970 +C -1.37707539202247 2.04950862557225 1.91750379678035 +C -3.40264284572424 0.75689197633458 2.02944210227520 +C -3.70646779120143 1.35303653583373 3.23944992568737 +C -2.84724429822619 2.29074284421013 3.79173661938138 +C -1.68677241055731 2.64788634805710 3.12550196228501 +H -0.48148210806518 2.33048997108868 1.37342738492775 +H -4.08546432617260 0.04671127208601 1.58365862098257 +H -4.62057558521666 1.09163145212929 3.75273987717802 +H -3.09115093118787 2.75255764075089 4.73717356257930 +H -1.02581604622691 3.39246387390774 3.54492355688228 +H 4.23952942820043 1.61830411162928 -3.35280325779415 +H 3.26273268779459 2.89524882826764 -4.25532158014204 + + Bond Distances (Angstroems) + --------------------------- +Ni1-P2=1.9111 Ni1-P3=2.1790 Ni1-N4=1.8136 Ni1-H7=1.4680 P2-Ni1=1.9111 P2-C11=1.8317 +P2-C12=1.8318 P2-C13=1.8377 P3-Ni1=2.1790 P3-C8=1.8291 P3-C9=1.8196 P3-C10=1.8196 +N4-Ni1=1.8136 N4-C5=1.1955 C5-N4=1.1955 C5-C6=1.3115 C6-C5=1.3115 C6-H74=1.0750 +C6-H75=1.0736 H7-Ni1=1.4680 C8-P3=1.8291 C8-C24=1.3893 C8-C25=1.3917 C9-P3=1.8196 +C9-C64=1.3900 C9-C65=1.3911 C10-P3=1.8196 C10-C54=1.3942 C10-C58=1.3866 C11-P2=1.8317 +C11-C34=1.3878 C11-C38=1.3934 C12-P2=1.8318 C12-C14=1.3915 C12-C18=1.3929 C13-P2=1.8377 +C13-C44=1.3894 C13-C48=1.3928 C14-C12=1.3915 C14-C15=1.3838 C14-H20=1.0897 C15-C14=1.3838 +C15-C16=1.3843 C15-H21=1.0802 C16-C15=1.3843 C16-C17=1.3864 C16-H22=1.0803 C17-C16=1.3864 +C17-C18=1.3824 C17-H23=1.0808 C18-C12=1.3929 C18-C17=1.3824 C18-H19=1.0816 H19-C18=1.0816 +H20-C14=1.0897 H21-C15=1.0802 H22-C16=1.0803 H23-C17=1.0808 C24-C8=1.3893 C24-C28=1.3844 +C24-H31=1.0812 C25-C8=1.3917 C25-C26=1.3809 C25-H32=1.0823 C26-C25=1.3809 C26-C27=1.3863 +C26-H33=1.0801 C27-C26=1.3863 C27-C28=1.3843 C27-H30=1.0799 C28-C24=1.3844 C28-C27=1.3843 +C28-H29=1.0806 H29-C28=1.0806 H30-C27=1.0799 H31-C24=1.0812 H32-C25=1.0823 H33-C26=1.0801 +C34-C11=1.3878 C34-C35=1.3848 C34-H40=1.0804 C35-C34=1.3848 C35-C36=1.3838 C35-H41=1.0809 +C36-C35=1.3838 C36-C37=1.3855 C36-H42=1.0803 C37-C36=1.3855 C37-C38=1.3809 C37-H43=1.0806 +C38-C11=1.3934 C38-C37=1.3809 C38-H39=1.0827 H39-C38=1.0827 H40-C34=1.0804 H41-C35=1.0809 +H42-C36=1.0803 H43-C37=1.0806 C44-C13=1.3894 C44-C45=1.3837 C44-H49=1.0807 C45-C44=1.3837 +C45-C46=1.3839 C45-H50=1.0806 C46-C45=1.3839 C46-C47=1.3852 C46-H52=1.0802 C47-C46=1.3852 +C47-C48=1.3811 C47-H53=1.0810 C48-C13=1.3928 C48-C47=1.3811 C48-H51=1.0820 H49-C44=1.0807 +H50-C45=1.0806 H51-C48=1.0820 H52-C46=1.0802 H53-C47=1.0810 C54-C10=1.3942 C54-C55=1.3802 +C54-H60=1.0881 C55-C54=1.3802 C55-C56=1.3866 C55-H61=1.0805 C56-C55=1.3866 C56-C57=1.3843 +C56-H62=1.0800 C57-C56=1.3843 C57-C58=1.3849 C57-H63=1.0804 C58-C10=1.3866 C58-C57=1.3849 +C58-H59=1.0801 H59-C58=1.0801 H60-C54=1.0881 H61-C55=1.0805 H62-C56=1.0800 H63-C57=1.0804 +C64-C9=1.3900 C64-C68=1.3832 C64-H69=1.0849 C65-C9=1.3911 C65-C66=1.3827 C65-H70=1.0814 +C66-C65=1.3827 C66-C67=1.3866 C66-H71=1.0805 C67-C66=1.3866 C67-C68=1.3850 C67-H72=1.0801 +C68-C64=1.3832 C68-C67=1.3850 C68-H73=1.0804 H69-C64=1.0849 H70-C65=1.0814 H71-C66=1.0805 +H72-C67=1.0801 H73-C68=1.0804 H74-C6=1.0750 H75-C6=1.0736 + C H Rav=1.0810 sigma=0.0028 Rmin=1.0736 Rmax=1.0897 32 + C C Rav=1.3842 sigma=0.0127 Rmin=1.3115 Rmax=1.3942 37 + N C Rav=1.1955 sigma=0.0000 Rmin=1.1955 Rmax=1.1955 1 + P C Rav=1.8283 sigma=0.0066 Rmin=1.8196 Rmax=1.8377 6 + Ni H Rav=1.4680 sigma=0.0000 Rmin=1.4680 Rmax=1.4680 1 + Ni N Rav=1.8136 sigma=0.0000 Rmin=1.8136 Rmax=1.8136 1 + Ni P Rav=2.0451 sigma=0.1340 Rmin=1.9111 Rmax=2.1790 2 + + selected bond angles (degree) + -------------------- +P3-Ni1-P2=102.70 N4-Ni1-P2= 91.74 N4-Ni1-P3=153.82 H7-Ni1-P2=155.08 +H7-Ni1-P3= 90.90 H7-Ni1-N4= 84.41 C11-P2-Ni1=119.16 C12-P2-Ni1=106.33 +C12-P2-C11=101.56 C13-P2-Ni1=127.62 C13-P2-C11= 99.31 C13-P2-C12= 98.36 +C8-P3-Ni1=119.23 C9-P3-Ni1=120.93 C9-P3-C8= 98.23 C10-P3-Ni1=108.08 +C10-P3-C8=100.96 C10-P3-C9=107.18 C5-N4-Ni1=142.58 C6-C5-N4=174.76 +H74-C6-C5=120.43 H75-C6-C5=121.28 H75-C6-H74=118.20 C24-C8-P3=123.56 +C25-C8-P3=116.83 C25-C8-C24=119.57 C64-C9-P3=117.98 C65-C9-P3=122.21 +C65-C9-C64=119.76 C54-C10-P3=113.22 C58-C10-P3=126.93 C58-C10-C54=119.82 + + selected dihedral angles (degree) + --------------------------------- +C11-P2-Ni1-P3=139.31 C11-P2-Ni1-N4=341.31 C11-P2-Ni1-H7=260.86 C12-P2-Ni1-P3=253.05 +C12-P2-Ni1-N4= 95.06 C12-P2-Ni1-H7= 14.61 C13-P2-Ni1-P3= 7.71 C13-P2-Ni1-N4=209.71 +C13-P2-Ni1-H7=129.26 C8-P3-Ni1-P2=197.18 C8-P3-Ni1-N4=319.11 C8-P3-Ni1-H7= 38.22 +C9-P3-Ni1-P2= 75.40 C9-P3-Ni1-N4=197.33 C9-P3-Ni1-H7=276.45 C10-P3-Ni1-P2=311.50 +C10-P3-Ni1-N4= 73.43 C10-P3-Ni1-H7=152.55 C5-N4-Ni1-P2=292.76 C5-N4-Ni1-P3=168.69 +C5-N4-Ni1-H7= 88.08 C6-C5-N4-Ni1=166.95 H74-C6-C5-N4=274.78 H75-C6-C5-N4= 91.35 +C24-C8-P3-Ni1=122.01 C24-C8-P3-C9=254.55 C24-C8-P3-C10= 3.93 C25-C8-P3-Ni1=299.71 +C25-C8-P3-C9= 72.25 C25-C8-P3-C10=181.64 C64-C9-P3-Ni1= 1.55 C64-C9-P3-C8=230.10 +C64-C9-P3-C10=125.88 C65-C9-P3-Ni1=178.82 C65-C9-P3-C8= 47.37 C65-C9-P3-C10=303.15 +C54-C10-P3-Ni1=316.97 C54-C10-P3-C8= 82.88 C54-C10-P3-C9=185.14 C58-C10-P3-Ni1=135.15 +C58-C10-P3-C8=261.06 C58-C10-P3-C9= 3.33 + ------------------------------------------------- + | Final Singlepoint | + ------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : # basis functions 219 : + : # atomic orbitals 216 : + : # shells 120 : + : # electrons 210 : + : 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 -112.9316287 -0.112932E+03 0.157E-04 1.58 0.0 T + 2 -112.9316287 -0.103029E-09 0.118E-04 1.58 97.9 T + 3 -112.9316287 -0.372467E-10 0.865E-05 1.58 133.4 T + + *** convergence criteria satisfied after 3 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6805059 -18.5175 + ... ... ... ... + 99 2.0000 -0.3854036 -10.4874 + 100 2.0000 -0.3739565 -10.1759 + 101 2.0000 -0.3539022 -9.6302 + 102 2.0000 -0.3492244 -9.5029 + 103 2.0000 -0.3472479 -9.4491 + 104 2.0000 -0.3461480 -9.4192 + 105 2.0000 -0.3160677 -8.6006 (HOMO) + 106 -0.2578338 -7.0160 (LUMO) + 107 -0.2493558 -6.7853 + 108 -0.2450857 -6.6691 + 109 -0.2434016 -6.6233 + 110 -0.2372817 -6.4568 + ... ... ... + 216 3.9843175 108.4188 + ------------------------------------------------------------- + HL-Gap 0.0582338 Eh 1.5846 eV + Fermi-level -0.2869507 Eh -7.8083 eV + + SCC (total) 0 d, 0 h, 0 min, 0.128 sec + SCC setup ... 0 min, 0.001 sec ( 0.508%) + Dispersion ... 0 min, 0.001 sec ( 1.024%) + classical contributions ... 0 min, 0.000 sec ( 0.287%) + integral evaluation ... 0 min, 0.023 sec ( 17.796%) + iterations ... 0 min, 0.021 sec ( 16.604%) + molecular gradient ... 0 min, 0.081 sec ( 63.114%) + printout ... 0 min, 0.001 sec ( 0.658%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -110.830095516537 Eh :: + :: gradient norm 0.000712094797 Eh/a0 :: + :: HOMO-LUMO gap 1.584622725182 eV :: + ::.................................................:: + :: SCC energy -112.931628743500 Eh :: + :: -> isotropic ES 0.036815851176 Eh :: + :: -> anisotropic ES 0.009160544751 Eh :: + :: -> anisotropic XC 0.066923398360 Eh :: + :: -> dispersion -0.129664944084 Eh :: + :: repulsion energy 2.048761886674 Eh :: + :: add. restraining 0.046642993177 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + +======================================================================== + RELAXED SCAN +------------------------------------------------------------------------ + output written to xtbscan.log + scaning constraint 1 +... step 1 ... + current energy: -110.86583242 + bias energy: 0.00000847 +unbiased energy: -110.86584089 +... step 2 ... + current energy: -110.86589555 + bias energy: 0.00000458 +unbiased energy: -110.86590012 +... step 3 ... + current energy: -110.86595028 + bias energy: 0.00000463 +unbiased energy: -110.86595491 +... step 4 ... + current energy: -110.86598896 + bias energy: 0.00000030 +unbiased energy: -110.86598926 +... step 5 ... + current energy: -110.86603091 + bias energy: 0.00000269 +unbiased energy: -110.86603360 +... step 6 ... + current energy: -110.86605678 + bias energy: 0.00000007 +unbiased energy: -110.86605685 +... step 7 ... + current energy: -110.86607805 + bias energy: 0.00000017 +unbiased energy: -110.86607823 +... step 8 ... + current energy: -110.86608873 + bias energy: 0.00000004 +unbiased energy: -110.86608877 +... step 9 ... + current energy: -110.86609041 + bias energy: 0.00000010 +unbiased energy: -110.86609051 +... step 10 ... + current energy: -110.86611645 + bias energy: 0.00000015 +unbiased energy: -110.86611660 +... step 11 ... + current energy: -110.86610317 + bias energy: 0.00000063 +unbiased energy: -110.86610379 +... step 12 ... + current energy: -110.86607402 + bias energy: 0.00000648 +unbiased energy: -110.86608050 +... step 13 ... + current energy: -110.86604062 + bias energy: 0.00000452 +unbiased energy: -110.86604514 +... step 14 ... + current energy: -110.86648668 + bias energy: 0.00000058 +unbiased energy: -110.86648726 +... step 15 ... + current energy: -110.86646184 + bias energy: 0.00000540 +unbiased energy: -110.86646724 +... step 16 ... + current energy: -110.86641268 + bias energy: 0.00000807 +unbiased energy: -110.86642075 +... step 17 ... + current energy: -110.86633805 + bias energy: 0.00002113 +unbiased energy: -110.86635918 +... step 18 ... + current energy: -110.86624297 + bias energy: 0.00002355 +unbiased energy: -110.86626652 +... step 19 ... + current energy: -110.86612561 + bias energy: 0.00003676 +unbiased energy: -110.86616237 +... step 20 ... + current energy: -110.86597502 + bias energy: 0.00004846 +unbiased energy: -110.86602347 +... step 21 ... + current energy: -110.86580463 + bias energy: 0.00007760 +unbiased energy: -110.86588223 +... step 22 ... + current energy: -110.86560883 + bias energy: 0.00009223 +unbiased energy: -110.86570106 +... step 23 ... + current energy: -110.86538807 + bias energy: 0.00011493 +unbiased energy: -110.86550300 +... step 24 ... + current energy: -110.86514515 + bias energy: 0.00013774 +unbiased energy: -110.86528290 +... step 25 ... + current energy: -110.86498377 + bias energy: 0.00009571 +unbiased energy: -110.86507948 +... step 26 ... + current energy: -110.86476947 + bias energy: 0.00010108 +unbiased energy: -110.86487055 +... step 27 ... + current energy: -110.87953492 + bias energy: 0.00092248 +unbiased energy: -110.88045739 +... step 28 ... + current energy: -110.88021360 + bias energy: 0.00091144 +unbiased energy: -110.88112504 +... step 29 ... + current energy: -110.88090646 + bias energy: 0.00095741 +unbiased energy: -110.88186387 +... step 30 ... + current energy: -110.88160377 + bias energy: 0.00100700 +unbiased energy: -110.88261077 +... step 31 ... + current energy: -110.88230953 + bias energy: 0.00101667 +unbiased energy: -110.88332619 +... step 32 ... + current energy: -110.88302816 + bias energy: 0.00101390 +unbiased energy: -110.88404206 +... step 33 ... + current energy: -110.88374650 + bias energy: 0.00101747 +unbiased energy: -110.88476397 +... step 34 ... + current energy: -110.88447951 + bias energy: 0.00103736 +unbiased energy: -110.88551687 +... step 35 ... + current energy: -110.88521482 + bias energy: 0.00105967 +unbiased energy: -110.88627449 +... step 36 ... + current energy: -110.88595189 + bias energy: 0.00106784 +unbiased energy: -110.88701973 +... step 37 ... + current energy: -110.88668738 + bias energy: 0.00108376 +unbiased energy: -110.88777113 +... step 38 ... + current energy: -110.88742122 + bias energy: 0.00104967 +unbiased energy: -110.88847089 +... step 39 ... + current energy: -110.88818236 + bias energy: 0.00109340 +unbiased energy: -110.88927576 +... step 40 ... + current energy: -110.88891350 + bias energy: 0.00106368 +unbiased energy: -110.88997718 +... step 41 ... + current energy: -110.88963368 + bias energy: 0.00104592 +unbiased energy: -110.89067960 +... step 42 ... + current energy: -110.89034622 + bias energy: 0.00101636 +unbiased energy: -110.89136258 +... step 43 ... + current energy: -110.89105655 + bias energy: 0.00095499 +unbiased energy: -110.89201154 +... step 44 ... + current energy: -110.89175179 + bias energy: 0.00094527 +unbiased 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bias energy: 0.02037846 +unbiased energy: -110.88615710 +... step 92 ... + current energy: -110.86253042 + bias energy: 0.02263612 +unbiased energy: -110.88516654 +... step 93 ... + current energy: -110.85910845 + bias energy: 0.02506421 +unbiased energy: -110.88417266 +... step 94 ... + current energy: -110.85550710 + bias energy: 0.02775487 +unbiased energy: -110.88326197 +... step 95 ... + current energy: -110.85172930 + bias energy: 0.03040747 +unbiased energy: -110.88213677 +... step 96 ... + current energy: -110.84777214 + bias energy: 0.03334534 +unbiased energy: -110.88111748 +... step 97 ... + current energy: -110.84363053 + bias energy: 0.03644518 +unbiased energy: -110.88007571 +... step 98 ... + current energy: -110.83930502 + bias energy: 0.03966587 +unbiased energy: -110.87897090 +... step 99 ... + current energy: -110.83479247 + bias energy: 0.04312010 +unbiased energy: -110.87791257 +... step 100 ... + current energy: -110.83009214 + bias energy: 0.04668261 +unbiased energy: -110.87677476 + ------------------------------------------------- + | Property Printout | + ------------------------------------------------- + + * Orbital Energies and Occupations + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6805629 -18.5191 + ... ... ... ... + 93 2.0000 -0.4074830 -11.0882 + 94 2.0000 -0.4039050 -10.9908 + 95 2.0000 -0.4030549 -10.9677 + 96 2.0000 -0.4016241 -10.9287 + 97 2.0000 -0.3978442 -10.8259 + 98 2.0000 -0.3955117 -10.7624 + 99 2.0000 -0.3853675 -10.4864 + 100 2.0000 -0.3735741 -10.1655 + 101 2.0000 -0.3538391 -9.6285 + 102 2.0000 -0.3491365 -9.5005 + 103 2.0000 -0.3476189 -9.4592 + 104 2.0000 -0.3460603 -9.4168 + 105 2.0000 -0.3155861 -8.5875 (HOMO) + 106 -0.2572100 -6.9990 (LUMO) + 107 -0.2496247 -6.7926 + 108 -0.2450350 -6.6677 + 109 -0.2436221 -6.6293 + 110 -0.2377104 -6.4684 + 111 -0.2364525 -6.4342 + 112 -0.2344120 -6.3787 + 113 -0.2306019 -6.2750 + 114 -0.2285353 -6.2188 + 115 -0.2277931 -6.1986 + 116 -0.2262226 -6.1558 + ... ... ... + 216 4.0092529 109.0973 + ------------------------------------------------------------- + HL-Gap 0.0583761 Eh 1.5885 eV + Fermi-level -0.2863980 Eh -7.7933 eV + + # Z covCN q C6AA α(0) + 1 28 Ni 3.584 -0.579 195.705 28.865 + 2 15 P 4.397 0.123 154.864 22.354 + 3 15 P 4.382 0.127 154.711 22.343 + 4 7 N 1.811 -0.092 23.778 7.224 + 5 6 C 1.898 0.086 28.959 8.691 + 6 6 C 2.834 -0.157 32.048 9.277 + 7 1 H 0.897 -0.014 3.318 2.850 + 8 6 C 2.919 0.011 27.767 8.641 + 9 6 C 2.919 0.007 27.858 8.655 + 10 6 C 2.920 0.011 27.780 8.643 + 11 6 C 2.917 0.008 27.842 8.653 + 12 6 C 2.918 0.010 27.799 8.646 + 13 6 C 2.916 -0.004 28.135 8.698 + 14 6 C 3.010 -0.015 28.366 8.737 + 15 6 C 2.918 -0.030 28.744 8.792 + 16 6 C 2.920 -0.027 28.682 8.782 + 17 6 C 2.919 -0.030 28.740 8.791 + 18 6 C 2.968 -0.028 28.688 8.785 + 19 1 H 0.925 0.031 2.575 2.509 + 20 1 H 0.924 0.090 1.883 2.146 + 21 1 H 0.926 0.036 2.496 2.471 + 22 1 H 0.926 0.032 2.557 2.500 + 23 1 H 0.926 0.030 2.586 2.515 + 24 6 C 2.966 -0.027 28.679 8.784 + 25 6 C 3.024 -0.021 28.495 8.756 + 26 6 C 2.919 -0.026 28.641 8.776 + 27 6 C 2.920 -0.026 28.662 8.779 + 28 6 C 2.920 -0.028 28.694 8.784 + 29 1 H 0.926 0.035 2.518 2.481 + 30 1 H 0.926 0.036 2.496 2.471 + 31 1 H 0.926 0.034 2.533 2.489 + 32 1 H 0.925 0.057 2.237 2.339 + 33 1 H 0.926 0.039 2.456 2.451 + 34 6 C 2.963 -0.028 28.695 8.787 + 35 6 C 2.920 -0.028 28.709 8.787 + 36 6 C 2.920 -0.028 28.692 8.784 + 37 6 C 2.918 -0.029 28.716 8.788 + 38 6 C 3.024 -0.018 28.424 8.745 + 39 1 H 0.925 0.053 2.288 2.365 + 40 1 H 0.926 0.031 2.573 2.508 + 41 1 H 0.926 0.029 2.598 2.521 + 42 1 H 0.926 0.031 2.578 2.511 + 43 1 H 0.926 0.032 2.564 2.504 + 44 6 C 2.971 -0.030 28.735 8.793 + 45 6 C 2.920 -0.029 28.724 8.789 + 46 6 C 2.920 -0.029 28.736 8.791 + 47 6 C 2.919 -0.030 28.750 8.793 + 48 6 C 3.001 -0.026 28.639 8.779 + 49 1 H 0.926 0.034 2.537 2.491 + 50 1 H 0.926 0.029 2.606 2.524 + 51 1 H 0.925 0.033 2.538 2.491 + 52 1 H 0.926 0.029 2.598 2.521 + 53 1 H 0.926 0.026 2.644 2.543 + 54 6 C 3.076 -0.013 28.250 8.714 + 55 6 C 2.917 -0.027 28.684 8.783 + 56 6 C 2.921 -0.027 28.681 8.782 + 57 6 C 2.921 -0.027 28.675 8.781 + 58 6 C 2.953 -0.028 28.708 8.788 + 59 1 H 0.926 0.033 2.538 2.491 + 60 1 H 0.925 0.080 1.974 2.197 + 61 1 H 0.926 0.036 2.502 2.474 + 62 1 H 0.926 0.033 2.539 2.492 + 63 1 H 0.926 0.031 2.568 2.506 + 64 6 C 3.013 -0.018 28.448 8.749 + 65 6 C 2.980 -0.026 28.646 8.779 + 66 6 C 2.919 -0.028 28.691 8.784 + 67 6 C 2.920 -0.025 28.630 8.774 + 68 6 C 2.918 -0.028 28.692 8.784 + 69 1 H 0.925 0.060 2.199 2.319 + 70 1 H 0.925 0.039 2.468 2.456 + 71 1 H 0.926 0.036 2.505 2.475 + 72 1 H 0.926 0.037 2.494 2.470 + 73 1 H 0.926 0.036 2.498 2.472 + 74 1 H 0.926 0.032 2.559 2.501 + 75 1 H 0.926 0.041 2.429 2.437 + + Mol. C6AA /au·bohr⁶ : 89179.026674 + Mol. C8AA /au·bohr⁸ : 2581952.695889 + Mol. α(0) /au : 495.502531 + + +Wiberg/Mayer (AO) data. +largest (>0.10) Wiberg bond orders for each atom + + --------------------------------------------------------------------------- + # Z sym total # sym WBO # sym WBO # sym WBO + --------------------------------------------------------------------------- + 1 28 Ni 3.905 -- 4 N 0.911 2 P 0.844 3 P 0.791 + 7 H 0.784 6 C 0.117 + 2 15 P 4.322 -- 12 C 0.975 11 C 0.971 13 C 0.969 + 1 Ni 0.844 + 3 15 P 4.261 -- 9 C 0.986 10 C 0.984 8 C 0.975 + 1 Ni 0.791 + 4 7 N 3.463 -- 5 C 2.134 1 Ni 0.911 6 C 0.138 + 5 6 C 3.949 -- 4 N 2.134 6 C 1.680 + 6 6 C 3.893 -- 5 C 1.680 75 H 0.947 74 H 0.946 + 4 N 0.138 1 Ni 0.117 + 7 1 H 0.993 -- 1 Ni 0.784 + 8 6 C 3.982 -- 24 C 1.398 25 C 1.383 3 P 0.975 + 27 C 0.105 + 9 6 C 3.977 -- 64 C 1.395 65 C 1.385 3 P 0.986 + 67 C 0.105 + 10 6 C 3.978 -- 58 C 1.401 54 C 1.373 3 P 0.984 + 56 C 0.106 + 11 6 C 3.979 -- 34 C 1.404 38 C 1.381 2 P 0.971 + 36 C 0.107 + 12 6 C 3.983 -- 14 C 1.395 18 C 1.382 2 P 0.975 + 16 C 0.106 + 13 6 C 3.979 -- 44 C 1.399 48 C 1.384 2 P 0.969 + 46 C 0.106 + 14 6 C 3.988 -- 15 C 1.438 12 C 1.395 20 H 0.901 + 17 C 0.107 + 15 6 C 3.991 -- 16 C 1.442 14 C 1.438 21 H 0.970 + 18 C 0.110 + 16 6 C 3.984 -- 15 C 1.442 17 C 1.429 22 H 0.971 + 12 C 0.106 + 17 6 C 3.990 -- 18 C 1.452 16 C 1.429 23 H 0.970 + 14 C 0.107 + 18 6 C 3.991 -- 17 C 1.452 12 C 1.382 19 H 0.963 + 15 C 0.110 + 19 1 H 0.999 -- 18 C 0.963 + 20 1 H 0.992 -- 14 C 0.901 + 21 1 H 0.998 -- 15 C 0.970 + 22 1 H 0.998 -- 16 C 0.971 + 23 1 H 0.999 -- 17 C 0.970 + 24 6 C 3.988 -- 28 C 1.438 8 C 1.398 31 H 0.961 + 26 C 0.107 + 25 6 C 3.988 -- 26 C 1.456 8 C 1.383 32 H 0.951 + 28 C 0.110 + 26 6 C 3.990 -- 25 C 1.456 27 C 1.428 33 H 0.969 + 24 C 0.107 + 27 6 C 3.986 -- 28 C 1.442 26 C 1.428 30 H 0.971 + 8 C 0.105 + 28 6 C 3.990 -- 27 C 1.442 24 C 1.438 29 H 0.969 + 25 C 0.110 + 29 1 H 0.998 -- 28 C 0.969 + 30 1 H 0.998 -- 27 C 0.971 + 31 1 H 0.999 -- 24 C 0.961 + 32 1 H 0.996 -- 25 C 0.951 + 33 1 H 0.998 -- 26 C 0.969 + 34 6 C 3.991 -- 35 C 1.437 11 C 1.404 40 H 0.960 + 37 C 0.108 + 35 6 C 3.991 -- 36 C 1.443 34 C 1.437 41 H 0.970 + 38 C 0.110 + 36 6 C 3.990 -- 35 C 1.443 37 C 1.429 42 H 0.971 + 11 C 0.107 + 37 6 C 3.991 -- 38 C 1.453 36 C 1.429 43 H 0.970 + 34 C 0.108 + 38 6 C 3.990 -- 37 C 1.453 11 C 1.381 39 H 0.949 + 35 C 0.110 + 39 1 H 0.997 -- 38 C 0.949 + 40 1 H 0.999 -- 34 C 0.960 + 41 1 H 0.999 -- 35 C 0.970 + 42 1 H 0.998 -- 36 C 0.971 + 43 1 H 0.998 -- 37 C 0.970 + 44 6 C 3.989 -- 45 C 1.442 13 C 1.399 49 H 0.958 + 47 C 0.106 + 45 6 C 3.990 -- 44 C 1.442 46 C 1.439 50 H 0.970 + 48 C 0.109 + 46 6 C 3.986 -- 45 C 1.439 47 C 1.430 52 H 0.971 + 13 C 0.106 + 47 6 C 3.991 -- 48 C 1.452 46 C 1.430 53 H 0.970 + 44 C 0.106 + 48 6 C 3.991 -- 47 C 1.452 13 C 1.384 51 H 0.951 + 45 C 0.109 + 49 1 H 0.999 -- 44 C 0.958 + 50 1 H 0.998 -- 45 C 0.970 + 51 1 H 0.999 -- 48 C 0.951 + 52 1 H 0.998 -- 46 C 0.971 + 53 1 H 0.999 -- 47 C 0.970 + 54 6 C 3.988 -- 55 C 1.454 10 C 1.373 60 H 0.919 + 57 C 0.109 + 55 6 C 3.989 -- 54 C 1.454 56 C 1.426 61 H 0.969 + 58 C 0.106 + 56 6 C 3.987 -- 57 C 1.442 55 C 1.426 62 H 0.971 + 10 C 0.106 + 57 6 C 3.990 -- 56 C 1.442 58 C 1.436 63 H 0.970 + 54 C 0.109 + 58 6 C 3.988 -- 57 C 1.436 10 C 1.401 59 H 0.961 + 55 C 0.106 + 59 1 H 0.999 -- 58 C 0.961 + 60 1 H 0.993 -- 54 C 0.919 + 61 1 H 0.998 -- 55 C 0.969 + 62 1 H 0.998 -- 56 C 0.971 + 63 1 H 0.998 -- 57 C 0.970 + 64 6 C 3.988 -- 68 C 1.439 9 C 1.395 69 H 0.942 + 66 C 0.107 + 65 6 C 3.990 -- 66 C 1.451 9 C 1.385 70 H 0.962 + 68 C 0.110 + 66 6 C 3.990 -- 65 C 1.451 67 C 1.430 71 H 0.969 + 64 C 0.107 + 67 6 C 3.986 -- 68 C 1.441 66 C 1.430 72 H 0.971 + 9 C 0.105 + 68 6 C 3.991 -- 67 C 1.441 64 C 1.439 73 H 0.970 + 65 C 0.110 + 69 1 H 0.996 -- 64 C 0.942 + 70 1 H 0.998 -- 65 C 0.962 + 71 1 H 0.998 -- 66 C 0.969 + 72 1 H 0.998 -- 67 C 0.971 + 73 1 H 0.998 -- 68 C 0.970 + 74 1 H 0.998 -- 6 C 0.946 + 75 1 H 0.996 -- 6 C 0.947 + --------------------------------------------------------------------------- + +Topologies differ in total number of bonds +Writing topology from bond orders to xtbtopo.mol + +molecular dipole: + x y z tot (Debye) + q only: -1.107 -0.604 1.632 + full: -0.618 -1.086 2.262 6.568 +molecular quadrupole (traceless): + xx xy yy xz yz zz + q only: 8.590 -2.751 2.567 3.298 10.234 -11.156 + q+dip: 9.001 1.176 5.849 -0.734 14.205 -14.850 + full: 11.380 -0.304 2.644 0.791 12.689 -14.024 + + ------------------------------------------------- + | Geometry Summary | + ------------------------------------------------- + + molecular mass/u : 624.3175833 + center of mass at/Å : -0.0061464 0.0166380 -0.0078020 + moments of inertia/u·Å² : 0.4754307E+04 0.7162377E+04 0.7377913E+04 +rotational constants/cm⁻¹ : 0.3545760E-02 0.2353636E-02 0.2284878E-02 + + * 79 selected distances + + # Z # Z value/Å + 1 28 Ni 2 15 P 1.9113211 + 1 28 Ni 3 15 P 2.1808226 (max) + 1 28 Ni 4 7 N 1.8152402 + 4 7 N 5 6 C 1.1954154 + 5 6 C 6 6 C 1.3114779 + 3 15 P 8 6 C 1.8284185 + 3 15 P 9 6 C 1.8197785 + 3 15 P 10 6 C 1.8189466 + 2 15 P 11 6 C 1.8320466 + 2 15 P 12 6 C 1.8310798 + 2 15 P 13 6 C 1.8379262 + 12 6 C 14 6 C 1.3918407 + 14 6 C 15 6 C 1.3837482 + 15 6 C 16 6 C 1.3844608 + 16 6 C 17 6 C 1.3864315 + 12 6 C 18 6 C 1.3925775 + 17 6 C 18 6 C 1.3825067 + 18 6 C 19 1 H 1.0815456 + 14 6 C 20 1 H 1.0908369 + 15 6 C 21 1 H 1.0802011 + 16 6 C 22 1 H 1.0802952 + 17 6 C 23 1 H 1.0807586 + 8 6 C 24 6 C 1.3887754 + 8 6 C 25 6 C 1.3918381 + 25 6 C 26 6 C 1.3807803 + 26 6 C 27 6 C 1.3864201 + 24 6 C 28 6 C 1.3846747 + 27 6 C 28 6 C 1.3840315 + 28 6 C 29 1 H 1.0805308 + 27 6 C 30 1 H 1.0800307 + 24 6 C 31 1 H 1.0810627 + 25 6 C 32 1 H 1.0824280 + 26 6 C 33 1 H 1.0800394 + 11 6 C 34 6 C 1.3876766 + 34 6 C 35 6 C 1.3847808 + 35 6 C 36 6 C 1.3837256 + 36 6 C 37 6 C 1.3856385 + 11 6 C 38 6 C 1.3935815 + 37 6 C 38 6 C 1.3808273 + 38 6 C 39 1 H 1.0827499 + 34 6 C 40 1 H 1.0804031 + 35 6 C 41 1 H 1.0808701 + 36 6 C 42 1 H 1.0803114 + 37 6 C 43 1 H 1.0805416 + 13 6 C 44 6 C 1.3895497 + 44 6 C 45 6 C 1.3835356 + 45 6 C 46 6 C 1.3839008 + 46 6 C 47 6 C 1.3851064 + 13 6 C 48 6 C 1.3926881 + 47 6 C 48 6 C 1.3811117 + 44 6 C 49 1 H 1.0806138 + 45 6 C 50 1 H 1.0805890 + 48 6 C 51 1 H 1.0817626 + 46 6 C 52 1 H 1.0802124 + 47 6 C 53 1 H 1.0809545 + 10 6 C 54 6 C 1.3945796 + 54 6 C 55 6 C 1.3802647 + 55 6 C 56 6 C 1.3867516 + 56 6 C 57 6 C 1.3843154 + 10 6 C 58 6 C 1.3864115 + 57 6 C 58 6 C 1.3849497 + 58 6 C 59 1 H 1.0801324 + 54 6 C 60 1 H 1.0900096 + 55 6 C 61 1 H 1.0805501 + 56 6 C 62 1 H 1.0800826 + 57 6 C 63 1 H 1.0803246 + 9 6 C 64 6 C 1.3900738 + 9 6 C 65 6 C 1.3911332 + 65 6 C 66 6 C 1.3826262 + 66 6 C 67 6 C 1.3866268 + 64 6 C 68 6 C 1.3833335 + 67 6 C 68 6 C 1.3848805 + 64 6 C 69 1 H 1.0843221 + 65 6 C 70 1 H 1.0813814 + 66 6 C 71 1 H 1.0804722 + 67 6 C 72 1 H 1.0801191 + 68 6 C 73 1 H 1.0803585 + 6 6 C 74 1 H 1.0750755 + 6 6 C 75 1 H 1.0739769 (min) + + * 6 distinct bonds (by element types) + + Z Z # av. dist./Å max./Å min./Å + 1 H 6 C 32 1.0810482 1.0908369 1.0739769 + 6 C 6 C 37 1.3842603 1.3945796 1.3114779 + 6 C 7 N 1 1.1954154 1.1954154 1.1954154 + 6 C 15 P 6 1.8280327 1.8379262 1.8189466 + 7 N 28 Ni 1 1.8152402 1.8152402 1.8152402 + 15 P 28 Ni 2 2.0460719 2.1808226 1.9113211 + + +optimized geometry written to: xtbopt.xyz + + + ------------------------------------------------- + | TOTAL ENERGY -110.830095516537 Eh | + | GRADIENT NORM 0.000712094797 Eh/α | + | HOMO-LUMO GAP 1.588494907211 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/07/12 at 22:05:58.543 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 2 min, 43.358 sec + * cpu-time: 0 d, 0 h, 2 min, 43.311 sec + * ratio c/w: 1.000 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.287 sec + * cpu-time: 0 d, 0 h, 0 min, 0.269 sec + * ratio c/w: 0.937 speedup + ANC optimizer: + * wall-time: 0 d, 0 h, 2 min, 43.036 sec + * cpu-time: 0 d, 0 h, 2 min, 43.007 sec + * ratio c/w: 1.000 speedup + diff --git a/examples/xtb/xtbopt.log b/examples/xtb/xtbopt.log new file mode 100644 index 0000000..f4dd91b --- /dev/null +++ b/examples/xtb/xtbopt.log @@ -0,0 +1,385 @@ +75 + energy: -110.830060472410 gnorm: 0.006867121227 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) +Ni 0.07828004258115 0.88176698075741 -1.27292490171584 +P 1.41658897046105 -0.00815423870404 -0.22674609440180 +P -1.75370402002944 0.38695531403016 -0.19852647634920 +N 1.11997073999923 0.89070035178507 -2.75909987184904 +C 2.11688771598067 1.36763191664985 -3.21479238031500 +C 3.20528306453374 1.80084008834109 -3.80444390950997 +H -0.57164479291145 2.03652530357041 -1.90137768268988 +C -3.35845435298075 0.64635474428722 -1.03542418690317 +C -2.19243438855029 1.09073533362599 1.42134676136879 +C -1.73643934516688 -1.42343609476839 -0.02205761932305 +C 2.85172723740929 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0 0 0 0 + 13 48 4 0 0 0 0 + 47 48 4 0 0 0 0 + 44 49 1 0 0 0 0 + 45 50 1 0 0 0 0 + 48 51 1 0 0 0 0 + 46 52 1 0 0 0 0 + 47 53 1 0 0 0 0 + 10 54 4 0 0 0 0 + 54 55 4 0 0 0 0 + 55 56 4 0 0 0 0 + 56 57 4 0 0 0 0 + 10 58 4 0 0 0 0 + 57 58 4 0 0 0 0 + 58 59 1 0 0 0 0 + 54 60 1 0 0 0 0 + 55 61 1 0 0 0 0 + 56 62 1 0 0 0 0 + 57 63 1 0 0 0 0 + 9 64 4 0 0 0 0 + 9 65 4 0 0 0 0 + 65 66 4 0 0 0 0 + 66 67 4 0 0 0 0 + 64 68 4 0 0 0 0 + 67 68 4 0 0 0 0 + 64 69 1 0 0 0 0 + 65 70 1 0 0 0 0 + 66 71 1 0 0 0 0 + 67 72 1 0 0 0 0 + 68 73 1 0 0 0 0 + 6 74 1 0 0 0 0 + 6 75 1 0 0 0 0 +M END diff --git a/lib/__pycache__/cmmde_xtb.cpython-39.pyc b/lib/__pycache__/cmmde_xtb.cpython-39.pyc new file mode 100644 index 0000000..43e96ad Binary files /dev/null and b/lib/__pycache__/cmmde_xtb.cpython-39.pyc differ diff --git a/lib/cmmde_xtb.py b/lib/cmmde_xtb.py new file mode 100644 index 0000000..10faf3d --- /dev/null +++ b/lib/cmmde_xtb.py @@ -0,0 +1,59 @@ +# CMMDE function for xTB standalone program +import os +def xtb(job,geom,nproc,product,temperature,nrun,npoint,anopt,kpush,kpull,ppull,alp,distance,angle,dihedral,scanmode,maxiter,scan): + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD""".format(nproc),file=fout) + if 'opt' in job: + print("$XTB_COMMAND {} --opt -P {} > xtb.out".format(geom,nproc),file=fout) + if 'freq' in job: + print("$XTB_COMMAND {} --hess -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout) + if 'opt' in job and 'freq' in job: + print("$XTB_COMMAND {} --ohess -P {} --input cmmd.in > xtb.out".format(geom,nproc),file=fout) + if 'path' in job: + print("$XTB_COMMAND {} --path {} --input cmmd.in -P {} > xtb.out".format(geom,product,nproc),file=fout) + if 'scan' in job: + print("$XTB_COMMAND {} --opt -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout) + if 'freq' in job: + with open('cmmd.in', 'w') as f: + print("""$thermo +temp={}""".format(temperature),file=f) + + if 'path' in job: + with open("cmmd.in", 'w') as f: + print("""$path +nrun={} + npoint={} + anopt={} + kpush={} + kpull={} + ppull={} + alp={} +$end""".format(nrun,npoint,anopt,kpush,kpull,ppull,alp),file=f) + + if 'scan' in job: + with open("cmmd.in",'w') as f: + print("$constrain",file=f) + if distance != 'None': + print("distance: {}".format(distance),file=f) + if angle != 'None': + print("angle: {}".format(angle),file=f) + if dihedral != 'None': + print("dihedral: {}".format(dihedral),file=f) + print("$scan",file=f) + if scanmode != 'None': + print("mode = {}".format(scanmode),file=f) + scan = scan.split(";") + for index, i in enumerate(scan): + print("{}: {}".format(index+1,i),file=f) + print("""$opt + maxcycle = {}""".format(maxiter),file=f) + + + os.system('sbatch run.sh') +