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*****************
* O R C A *
*****************
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,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
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,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
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 : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
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)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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: 7.0.0
For citations please refer to: https://libxc.gitlab.io
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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jun 11 11:58:34 2026
* Host name: algochem-pc1
* Process ID: 50537
* Working dir.: /home/kilian/NMRProject/TMS
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 51
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 redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 70
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,Si 0) 1.8876 0.436566
2. B(H 2,C 1) 1.0957 0.352596
3. B(H 3,C 1) 1.0957 0.352596
4. B(H 4,C 1) 1.0957 0.352596
5. B(C 5,Si 0) 1.8876 0.436566
6. B(H 6,C 5) 1.0957 0.352596
7. B(H 7,C 5) 1.0957 0.352596
8. B(H 8,C 5) 1.0957 0.352596
9. B(C 9,Si 0) 1.8876 0.436566
10. B(H 10,C 9) 1.0957 0.352596
11. B(H 11,C 9) 1.0957 0.352596
12. B(H 12,C 9) 1.0957 0.352596
13. B(C 13,Si 0) 1.8876 0.436566
14. B(H 14,C 13) 1.0957 0.352596
15. B(H 15,C 13) 1.0957 0.352596
16. B(H 16,C 13) 1.0957 0.352596
17. A(C 9,Si 0,C 13) 109.4712 0.446418
18. A(C 5,Si 0,C 13) 109.4712 0.446418
19. A(C 1,Si 0,C 5) 109.4712 0.446418
20. A(C 1,Si 0,C 9) 109.4712 0.446418
21. A(C 5,Si 0,C 9) 109.4712 0.446418
22. A(C 1,Si 0,C 13) 109.4712 0.446418
23. A(H 2,C 1,H 3) 107.5317 0.288924
24. A(Si 0,C 1,H 2) 111.3473 0.356314
25. A(H 3,C 1,H 4) 107.5317 0.288924
26. A(H 2,C 1,H 4) 107.5317 0.288924
27. A(Si 0,C 1,H 4) 111.3473 0.356314
28. A(Si 0,C 1,H 3) 111.3473 0.356314
29. A(H 7,C 5,H 8) 107.5317 0.288924
30. A(H 6,C 5,H 8) 107.5317 0.288924
31. A(Si 0,C 5,H 8) 111.3473 0.356314
32. A(H 6,C 5,H 7) 107.5317 0.288924
33. A(Si 0,C 5,H 7) 111.3473 0.356314
34. A(Si 0,C 5,H 6) 111.3473 0.356314
35. A(H 11,C 9,H 12) 107.5317 0.288924
36. A(H 10,C 9,H 12) 107.5317 0.288924
37. A(Si 0,C 9,H 12) 111.3473 0.356314
38. A(H 10,C 9,H 11) 107.5317 0.288924
39. A(Si 0,C 9,H 11) 111.3473 0.356314
40. A(Si 0,C 9,H 10) 111.3473 0.356314
41. A(H 15,C 13,H 16) 107.5317 0.288924
42. A(H 14,C 13,H 16) 107.5317 0.288924
43. A(Si 0,C 13,H 16) 111.3473 0.356314
44. A(H 14,C 13,H 15) 107.5317 0.288924
45. A(Si 0,C 13,H 15) 111.3473 0.356314
46. A(Si 0,C 13,H 14) 111.3473 0.356314
47. D(H 3,C 1,Si 0,C 13) 180.0000 0.010000
48. D(H 3,C 1,Si 0,C 5) 60.0000 0.010000
49. D(H 2,C 1,Si 0,C 13) -60.0000 0.010000
50. D(H 2,C 1,Si 0,C 5) 180.0000 0.010000
51. D(H 3,C 1,Si 0,C 9) -60.0000 0.010000
52. D(H 2,C 1,Si 0,C 9) 60.0000 0.010000
53. D(H 6,C 5,Si 0,C 1) 60.0000 0.010000
54. D(H 7,C 5,Si 0,C 13) 60.0000 0.010000
55. D(H 7,C 5,Si 0,C 9) -60.0000 0.010000
56. D(H 7,C 5,Si 0,C 1) 180.0000 0.010000
57. D(H 6,C 5,Si 0,C 13) -60.0000 0.010000
58. D(H 6,C 5,Si 0,C 9) 180.0000 0.010000
59. D(H 10,C 9,Si 0,C 13) -60.0000 0.010000
60. D(H 10,C 9,Si 0,C 5) 60.0000 0.010000
61. D(H 10,C 9,Si 0,C 1) 180.0000 0.010000
62. D(H 11,C 9,Si 0,C 13) 60.0000 0.010000
63. D(H 11,C 9,Si 0,C 5) 180.0000 0.010000
64. D(H 11,C 9,Si 0,C 1) -60.0000 0.010000
65. D(H 15,C 13,Si 0,C 9) 180.0000 0.010000
66. D(H 15,C 13,Si 0,C 5) 60.0000 0.010000
67. D(H 15,C 13,Si 0,C 1) -60.0000 0.010000
68. D(H 14,C 13,Si 0,C 9) 60.0000 0.010000
69. D(H 14,C 13,Si 0,C 5) -60.0000 0.010000
70. D(H 14,C 13,Si 0,C 1) 180.0000 0.010000
-----------------------------------------------------------------
Number of atoms .... 17
Number of degrees of freedom .... 70
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 0.000000 0.000000
C 1.089797 1.089797 1.089797
H 1.736724 1.736724 0.486804
H 1.736724 0.486804 1.736724
H 0.486804 1.736724 1.736724
C -1.089797 -1.089797 1.089797
H -1.736724 -0.486804 1.736724
H -1.736724 -1.736724 0.486804
H -0.486804 -1.736724 1.736724
C 1.089797 -1.089797 -1.089797
H 0.486804 -1.736724 -1.736724
H 1.736724 -0.486804 -1.736724
H 1.736724 -1.736724 -0.486804
C -1.089797 1.089797 -1.089797
H -1.736724 0.486804 -1.736724
H -1.736724 1.736724 -0.486804
H -0.486804 1.736724 -1.736724
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 0.000000 0.000000
1 C 6.0000 0 12.011 2.059418 2.059418 2.059418
2 H 1.0000 0 1.008 3.281933 3.281933 0.919926
3 H 1.0000 0 1.008 3.281933 0.919926 3.281933
4 H 1.0000 0 1.008 0.919926 3.281933 3.281933
5 C 6.0000 0 12.011 -2.059418 -2.059418 2.059418
6 H 1.0000 0 1.008 -3.281933 -0.919926 3.281933
7 H 1.0000 0 1.008 -3.281933 -3.281933 0.919926
8 H 1.0000 0 1.008 -0.919926 -3.281933 3.281933
9 C 6.0000 0 12.011 2.059418 -2.059418 -2.059418
10 H 1.0000 0 1.008 0.919926 -3.281933 -3.281933
11 H 1.0000 0 1.008 3.281933 -0.919926 -3.281933
12 H 1.0000 0 1.008 3.281933 -3.281933 -0.919926
13 C 6.0000 0 12.011 -2.059418 2.059418 -2.059418
14 H 1.0000 0 1.008 -3.281933 0.919926 -3.281933
15 H 1.0000 0 1.008 -3.281933 3.281933 -0.919926
16 H 1.0000 0 1.008 -0.919926 3.281933 -3.281933
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.887583773936 0.00000000 0.00000000
H 2 1 0 1.095732469496 111.34729835 0.00000000
H 2 1 3 1.095732469496 111.34729835 240.00000000
H 2 1 3 1.095732469496 111.34729835 120.00000000
C 1 2 3 1.887583773936 109.47122063 180.00000085
H 6 1 2 1.095732469496 111.34729835 60.00000000
H 6 1 2 1.095732469496 111.34729835 180.00000085
H 6 1 2 1.095732469496 111.34729835 300.00000000
C 1 2 3 1.887583773936 109.47122063 60.00000000
H 10 1 2 1.095732469496 111.34729835 180.00000000
H 10 1 2 1.095732469496 111.34729835 300.00000000
H 10 1 2 1.095732469496 111.34729835 60.00000000
C 1 2 3 1.887583773936 109.47122063 300.00000000
H 14 1 2 1.095732469496 111.34729835 180.00000000
H 14 1 2 1.095732469496 111.34729835 300.00000000
H 14 1 2 1.095732469496 111.34729835 60.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.567016387573 0.00000000 0.00000000
H 2 1 0 2.070634283392 111.34729835 0.00000000
H 2 1 3 2.070634283392 111.34729835 240.00000000
H 2 1 3 2.070634283392 111.34729835 120.00000000
C 1 2 3 3.567016387573 109.47122063 180.00000085
H 6 1 2 2.070634283392 111.34729835 60.00000000
H 6 1 2 2.070634283392 111.34729835 180.00000085
H 6 1 2 2.070634283392 111.34729835 300.00000000
C 1 2 3 3.567016387573 109.47122063 60.00000000
H 10 1 2 2.070634283392 111.34729835 180.00000000
H 10 1 2 2.070634283392 111.34729835 300.00000000
H 10 1 2 2.070634283392 111.34729835 60.00000000
C 1 2 3 3.567016387573 109.47122063 300.00000000
H 14 1 2 2.070634283392 111.34729835 180.00000000
H 14 1 2 2.070634283392 111.34729835 300.00000000
H 14 1 2 2.070634283392 111.34729835 60.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 17
Number of basis functions ... 134
Number of shells ... 68
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 379
# of shells in Aux-J ... 137
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 2346
Shell pairs after pre-screening ... 2318
Total number of primitive shell pairs ... 8112
Primitive shell pairs kept ... 6068
la=0 lb=0: 810 shell pairs
la=1 lb=0: 908 shell pairs
la=1 lb=1: 270 shell pairs
la=2 lb=0: 200 shell pairs
la=2 lb=1: 115 shell pairs
la=2 lb=2: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.24
MB left = 4089.76
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 245.034416113287 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.858e-03
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 70084
Total number of batches ... 1101
Average number of points per batch ... 63
Average number of grid points per atom ... 4123
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 379
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 50
Basis Dimension Dim .... 134
Nuclear Repulsion ENuc .... 245.0344161133 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Making the grid ... done ( 0.0 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 49.996307111
EX = -44.209532108
EC = -1.653774182
EX+EC = -45.863306290
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 8.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -448.3076715515697970 0.00e+00 1.37e-02 9.20e-02 1.87e-01 0.700 0.1
2 -448.4465851736849800 -1.39e-01 9.77e-03 5.26e-02 8.75e-02 0.700 0.1
***Turning on AO-DIIS***
3 -448.4938191575969313 -4.72e-02 3.73e-03 1.80e-02 2.30e-02 0.700 0.1
4 -448.5205230987446612 -2.67e-02 5.05e-03 2.20e-02 5.79e-03 0.000 0.1
5 -448.5814120211808813 -6.09e-02 1.68e-03 6.84e-03 9.42e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -448.5822573918119360 -8.45e-04 6.48e-04 2.22e-03 2.45e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -448.5823309050571197 -7.35e-05 4.63e-04 1.59e-03 4.58e-04 0.1
8 -448.5823304530837277 4.52e-07 1.37e-04 9.09e-04 4.16e-04 0.1
9 -448.5823377388676363 -7.29e-06 4.62e-05 2.76e-04 4.60e-05 0.1
10 -448.5823378106363180 -7.18e-08 1.51e-05 2.56e-04 5.49e-05 0.1
11 -448.5823378416748710 -3.10e-08 9.36e-06 7.73e-05 1.48e-05 0.0
12 -448.5823378392118457 2.46e-09 2.66e-06 1.42e-05 2.67e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -448.58233785052403 Eh -12206.54598 eV
Components:
Nuclear Repulsion : 245.03441611328660 Eh 6667.72544 eV
Electronic Energy : -693.61675396381065 Eh -18874.27142 eV
One Electron Energy: -1100.82113147189261 Eh -29954.86586 eV
Two Electron Energy: 407.20437750808196 Eh 11080.59444 eV
Virial components:
Potential Energy : -894.20757231655364 Eh -24332.62509 eV
Kinetic Energy : 445.62523446602961 Eh 12126.07911 eV
Virial Ratio : 2.00663585263083
DFT components:
N(Alpha) : 25.000464017730 electrons
N(Beta) : 25.000464017730 electrons
N(Total) : 50.000928035461 electrons
E(X) : -45.017506359020 Eh
E(C) : -1.675749163896 Eh
E(XC) : -46.693255522916 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4630e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4225e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6641e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4473e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.6713e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.6274e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -65.375614 -1778.9609
1 2.0000 -9.869484 -268.5623
2 2.0000 -9.869484 -268.5623
3 2.0000 -9.869484 -268.5623
4 2.0000 -9.869431 -268.5609
5 2.0000 -5.027859 -136.8150
6 2.0000 -3.442200 -93.6670
7 2.0000 -3.442200 -93.6670
8 2.0000 -3.442200 -93.6670
9 2.0000 -0.640814 -17.4374
10 2.0000 -0.598831 -16.2950
11 2.0000 -0.598831 -16.2950
12 2.0000 -0.598831 -16.2950
13 2.0000 -0.403484 -10.9794
14 2.0000 -0.362203 -9.8561
15 2.0000 -0.362203 -9.8561
16 2.0000 -0.362203 -9.8561
17 2.0000 -0.346881 -9.4391
18 2.0000 -0.346881 -9.4391
19 2.0000 -0.329601 -8.9689
20 2.0000 -0.329601 -8.9689
21 2.0000 -0.329601 -8.9689
22 2.0000 -0.254579 -6.9274
23 2.0000 -0.254579 -6.9274
24 2.0000 -0.254579 -6.9274
25 0.0000 0.025334 0.6894
26 0.0000 0.068867 1.8740
27 0.0000 0.068867 1.8740
28 0.0000 0.068867 1.8740
29 0.0000 0.085725 2.3327
30 0.0000 0.085725 2.3327
31 0.0000 0.085725 2.3327
32 0.0000 0.111816 3.0427
33 0.0000 0.111816 3.0427
34 0.0000 0.139965 3.8086
35 0.0000 0.139965 3.8086
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 Si: 0.327454
1 C : -0.226100
2 H : 0.048079
3 H : 0.048079
4 H : 0.048079
5 C : -0.226100
6 H : 0.048079
7 H : 0.048079
8 H : 0.048079
9 C : -0.226100
10 H : 0.048079
11 H : 0.048079
12 H : 0.048079
13 C : -0.226100
14 H : 0.048079
15 H : 0.048079
16 H : 0.048079
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 Sis : 5.148052 s : 5.148052
pz : 2.742766 p : 8.228299
px : 2.742766
py : 2.742766
dz2 : 0.031540 d : 0.296195
dxz : 0.077705
dyz : 0.077705
dx2y2 : 0.031540
dxy : 0.077705
1 C s : 3.102906 s : 3.102906
pz : 1.036151 p : 3.108453
px : 1.036151
py : 1.036151
dz2 : 0.000332 d : 0.014740
dxz : 0.004692
dyz : 0.004692
dx2y2 : 0.000332
dxy : 0.004692
2 H s : 0.926711 s : 0.926711
pz : 0.008493 p : 0.025210
px : 0.008358
py : 0.008358
3 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008358
py : 0.008493
4 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008493
py : 0.008358
5 C s : 3.102906 s : 3.102906
pz : 1.036151 p : 3.108453
px : 1.036151
py : 1.036151
dz2 : 0.000332 d : 0.014740
dxz : 0.004692
dyz : 0.004692
dx2y2 : 0.000332
dxy : 0.004692
6 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008358
py : 0.008493
7 H s : 0.926711 s : 0.926711
pz : 0.008493 p : 0.025210
px : 0.008358
py : 0.008358
8 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008493
py : 0.008358
9 C s : 3.102906 s : 3.102906
pz : 1.036151 p : 3.108453
px : 1.036151
py : 1.036151
dz2 : 0.000332 d : 0.014740
dxz : 0.004692
dyz : 0.004692
dx2y2 : 0.000332
dxy : 0.004692
10 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008493
py : 0.008358
11 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008358
py : 0.008493
12 H s : 0.926711 s : 0.926711
pz : 0.008493 p : 0.025210
px : 0.008358
py : 0.008358
13 C s : 3.102906 s : 3.102906
pz : 1.036151 p : 3.108453
px : 1.036151
py : 1.036151
dz2 : 0.000332 d : 0.014740
dxz : 0.004692
dyz : 0.004692
dx2y2 : 0.000332
dxy : 0.004692
14 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008358
py : 0.008493
15 H s : 0.926711 s : 0.926711
pz : 0.008493 p : 0.025210
px : 0.008358
py : 0.008358
16 H s : 0.926711 s : 0.926711
pz : 0.008358 p : 0.025210
px : 0.008493
py : 0.008358
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 Si: 0.604226
1 C : -0.257212
2 H : 0.035385
3 H : 0.035385
4 H : 0.035385
5 C : -0.257211
6 H : 0.035385
7 H : 0.035385
8 H : 0.035385
9 C : -0.257211
10 H : 0.035385
11 H : 0.035385
12 H : 0.035385
13 C : -0.257211
14 H : 0.035385
15 H : 0.035385
16 H : 0.035385
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 Sis : 4.821594 s : 4.821594
pz : 2.714737 p : 8.144211
px : 2.714737
py : 2.714737
dz2 : 0.037715 d : 0.429970
dxz : 0.118180
dyz : 0.118180
dx2y2 : 0.037715
dxy : 0.118180
1 C s : 2.890472 s : 2.890472
pz : 1.107691 p : 3.323074
px : 1.107691
py : 1.107691
dz2 : 0.000649 d : 0.043666
dxz : 0.014123
dyz : 0.014123
dx2y2 : 0.000649
dxy : 0.014123
2 H s : 0.894118 s : 0.894118
pz : 0.022751 p : 0.070497
px : 0.023873
py : 0.023873
3 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.023873
py : 0.022751
4 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.022751
py : 0.023873
5 C s : 2.890472 s : 2.890472
pz : 1.107691 p : 3.323074
px : 1.107691
py : 1.107691
dz2 : 0.000649 d : 0.043666
dxz : 0.014123
dyz : 0.014123
dx2y2 : 0.000649
dxy : 0.014123
6 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.023873
py : 0.022751
7 H s : 0.894118 s : 0.894118
pz : 0.022751 p : 0.070497
px : 0.023873
py : 0.023873
8 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.022751
py : 0.023873
9 C s : 2.890472 s : 2.890472
pz : 1.107691 p : 3.323074
px : 1.107691
py : 1.107691
dz2 : 0.000649 d : 0.043666
dxz : 0.014123
dyz : 0.014123
dx2y2 : 0.000649
dxy : 0.014123
10 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.022751
py : 0.023873
11 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.023873
py : 0.022751
12 H s : 0.894118 s : 0.894118
pz : 0.022751 p : 0.070497
px : 0.023873
py : 0.023873
13 C s : 2.890472 s : 2.890472
pz : 1.107691 p : 3.323074
px : 1.107691
py : 1.107691
dz2 : 0.000649 d : 0.043666
dxz : 0.014123
dyz : 0.014123
dx2y2 : 0.000649
dxy : 0.014123
14 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.023873
py : 0.022751
15 H s : 0.894118 s : 0.894118
pz : 0.022751 p : 0.070497
px : 0.023873
py : 0.023873
16 H s : 0.894118 s : 0.894118
pz : 0.023873 p : 0.070497
px : 0.022751
py : 0.023873
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 Si 13.6725 14.0000 0.3275 4.3462 4.3462 0.0000
1 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000
2 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
3 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
4 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
5 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000
6 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
7 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
8 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
9 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000
10 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
11 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
12 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
13 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000
14 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
15 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000
16 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000
Mayer bond orders larger than 0.100000
B( 0-Si, 1-C ) : 1.0187 B( 0-Si, 5-C ) : 1.0187 B( 0-Si, 9-C ) : 1.0187
B( 0-Si, 13-C ) : 1.0187 B( 1-C , 2-H ) : 0.9533 B( 1-C , 3-H ) : 0.9533
B( 1-C , 4-H ) : 0.9533 B( 5-C , 6-H ) : 0.9533 B( 5-C , 7-H ) : 0.9533
B( 5-C , 8-H ) : 0.9533 B( 9-C , 10-H ) : 0.9533 B( 9-C , 11-H ) : 0.9533
B( 9-C , 12-H ) : 0.9533 B( 13-C , 14-H ) : 0.9533 B( 13-C , 15-H ) : 0.9533
B( 13-C , 16-H ) : 0.9533
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.252 sec
Sum of individual times .... 1.190 sec ( 95.0%)
SCF preparation .... 0.420 sec ( 33.6%)
Fock matrix formation .... 0.670 sec ( 53.5%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.189 sec ( 28.2% of F)
XC integration .... 0.483 sec ( 72.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.135 sec ( 27.9% of XC)
Density eval. .... 0.063 sec ( 13.0% of XC)
XC-Functional eval. .... 0.029 sec ( 6.0% of XC)
XC-Potential eval. .... 0.080 sec ( 16.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.012 sec ( 1.0%)
Total Energy calculation .... 0.007 sec ( 0.6%)
Population analysis .... 0.005 sec ( 0.4%)
Orbital Transformation .... 0.007 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.042 sec ( 3.4%)
SOSCF solution .... 0.026 sec ( 2.1%)
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.013003412
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -448.595341262540
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 Si : 0.000000000 -0.000000000 0.000000000
2 C : 0.000288077 0.000288077 0.000288077
3 H : 0.000074427 0.000074427 0.000075576
4 H : 0.000074427 0.000075576 0.000074427
5 H : 0.000075576 0.000074427 0.000074427
6 C : -0.000288077 -0.000288077 0.000288077
7 H : -0.000074427 -0.000075576 0.000074427
8 H : -0.000074427 -0.000074427 0.000075576
9 H : -0.000075576 -0.000074427 0.000074427
10 C : 0.000288077 -0.000288077 -0.000288077
11 H : 0.000075576 -0.000074427 -0.000074427
12 H : 0.000074427 -0.000075576 -0.000074427
13 H : 0.000074427 -0.000074427 -0.000075576
14 C : -0.000288077 0.000288077 -0.000288077
15 H : -0.000074427 0.000075576 -0.000074427
16 H : -0.000074427 0.000074427 -0.000075576
17 H : -0.000075576 0.000074427 -0.000074427
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0010942312
RMS gradient ... 0.0001532230
MAX gradient ... 0.0002880767
------------------
CARTESIAN GRADIENT
------------------
1 Si : -0.000000002 -0.000000001 -0.000000002
2 C : 0.003525283 0.003525282 0.003525284
3 H : -0.005262334 -0.005262333 0.005319760
4 H : -0.005262333 0.005319760 -0.005262333
5 H : 0.005319761 -0.005262332 -0.005262333
6 C : -0.003525281 -0.003525283 0.003525280
7 H : 0.005262335 -0.005319759 -0.005262334
8 H : 0.005262333 0.005262333 0.005319761
9 H : -0.005319760 0.005262332 -0.005262333
10 C : 0.003525280 -0.003525283 -0.003525282
11 H : 0.005319759 0.005262333 0.005262333
12 H : -0.005262333 -0.005319758 0.005262333
13 H : -0.005262332 0.005262333 -0.005319759
14 C : -0.003525282 0.003525281 -0.003525282
15 H : 0.005262334 0.005319760 0.005262334
16 H : 0.005262333 -0.005262332 -0.005319760
17 H : -0.005319759 -0.005262332 0.005262333
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000015 0.0000000036 0.0000000006
Norm of the Cartesian gradient ... 0.0339608751
RMS gradient ... 0.0047554737
MAX gradient ... 0.0053197614
-------
TIMINGS
-------
Total SCF gradient time .... 0.336 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.021 sec ( 6.1%)
RI-J Coulomb gradient .... 0.086 sec ( 25.6%)
XC gradient .... 0.194 sec ( 57.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB
------------------------------------------------------------------------------
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 .... (2022 redundants) done
Validating the new internal coordinates .... (2022 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 .... 17
Number of internal coordinates .... 70
Current Energy .... -448.595341263 Eh
Current gradient norm .... 0.033960875 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 .... 0.995956001
Lowest eigenvalues of augmented Hessian:
-0.002906672 0.010000000 0.010000000 0.010000000 0.010000000
Length of the computed step .... 0.090207127
The final length of the internal step .... 0.090207127
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0107818139
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0139045683 RMS(Int)= 2.1241316776
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0038535898 0.0001000000 NO
MAX gradient 0.0091413462 0.0003000000 NO
RMS step 0.0107818139 0.0020000000 NO
MAX step 0.0257138637 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0136 Max(Angles) 0.06
Max(Dihed) 0.00 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,Si 0) 1.8876 -0.002909 0.0035 1.8911
2. B(H 2,C 1) 1.0957 -0.009141 0.0136 1.1093
3. B(H 3,C 1) 1.0957 -0.009141 0.0136 1.1093
4. B(H 4,C 1) 1.0957 -0.009141 0.0136 1.1093
5. B(C 5,Si 0) 1.8876 -0.002909 0.0035 1.8911
6. B(H 6,C 5) 1.0957 -0.009141 0.0136 1.1093
7. B(H 7,C 5) 1.0957 -0.009141 0.0136 1.1093
8. B(H 8,C 5) 1.0957 -0.009141 0.0136 1.1093
9. B(C 9,Si 0) 1.8876 -0.002909 0.0035 1.8911
10. B(H 10,C 9) 1.0957 -0.009141 0.0136 1.1093
11. B(H 11,C 9) 1.0957 -0.009141 0.0136 1.1093
12. B(H 12,C 9) 1.0957 -0.009141 0.0136 1.1093
13. B(C 13,Si 0) 1.8876 -0.002909 0.0035 1.8911
14. B(H 14,C 13) 1.0957 -0.009141 0.0136 1.1093
15. B(H 15,C 13) 1.0957 -0.009141 0.0136 1.1093
16. B(H 16,C 13) 1.0957 -0.009141 0.0136 1.1093
17. A(C 9,Si 0,C 13) 109.47 0.000000 -0.00 109.47
18. A(C 5,Si 0,C 13) 109.47 0.000000 -0.00 109.47
19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47
20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47
21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47
22. A(C 1,Si 0,C 13) 109.47 -0.000000 0.00 109.47
23. A(H 2,C 1,H 3) 107.53 -0.000358 0.06 107.60
24. A(Si 0,C 1,H 2) 111.35 0.000335 -0.06 111.29
25. A(H 3,C 1,H 4) 107.53 -0.000358 0.06 107.60
26. A(H 2,C 1,H 4) 107.53 -0.000358 0.06 107.60
27. A(Si 0,C 1,H 4) 111.35 0.000335 -0.06 111.29
28. A(Si 0,C 1,H 3) 111.35 0.000335 -0.06 111.29
29. A(H 7,C 5,H 8) 107.53 -0.000358 0.06 107.60
30. A(H 6,C 5,H 8) 107.53 -0.000358 0.06 107.60
31. A(Si 0,C 5,H 8) 111.35 0.000335 -0.06 111.29
32. A(H 6,C 5,H 7) 107.53 -0.000358 0.06 107.60
33. A(Si 0,C 5,H 7) 111.35 0.000335 -0.06 111.29
34. A(Si 0,C 5,H 6) 111.35 0.000335 -0.06 111.29
35. A(H 11,C 9,H 12) 107.53 -0.000358 0.06 107.60
36. A(H 10,C 9,H 12) 107.53 -0.000358 0.06 107.60
37. A(Si 0,C 9,H 12) 111.35 0.000335 -0.06 111.29
38. A(H 10,C 9,H 11) 107.53 -0.000358 0.06 107.60
39. A(Si 0,C 9,H 11) 111.35 0.000335 -0.06 111.29
40. A(Si 0,C 9,H 10) 111.35 0.000335 -0.06 111.29
41. A(H 15,C 13,H 16) 107.53 -0.000358 0.06 107.60
42. A(H 14,C 13,H 16) 107.53 -0.000358 0.06 107.60
43. A(Si 0,C 13,H 16) 111.35 0.000335 -0.06 111.29
44. A(H 14,C 13,H 15) 107.53 -0.000358 0.06 107.60
45. A(Si 0,C 13,H 15) 111.35 0.000335 -0.06 111.29
46. A(Si 0,C 13,H 14) 111.35 0.000335 -0.06 111.29
47. D(H 3,C 1,Si 0,C 13) 180.00 0.000000 0.00 180.00
48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00
49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00
50. D(H 2,C 1,Si 0,C 5) 180.00 -0.000000 0.00 180.00
51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00
52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 0.00 60.00
53. D(H 6,C 5,Si 0,C 1) 60.00 -0.000000 0.00 60.00
54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00
55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00
56. D(H 7,C 5,Si 0,C 1) 180.00 -0.000000 0.00 180.00
57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00
58. D(H 6,C 5,Si 0,C 9) 180.00 -0.000000 0.00 180.00
59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00
60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 0.00 60.00
61. D(H 10,C 9,Si 0,C 1) 180.00 -0.000000 0.00 180.00
62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00
63. D(H 11,C 9,Si 0,C 5) 180.00 0.000000 0.00 180.00
64. D(H 11,C 9,Si 0,C 1) -60.00 -0.000000 0.00 -60.00
65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00
66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00
67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00
68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00
69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00
70. D(H 14,C 13,Si 0,C 1) 180.00 -0.000000 0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.823 %)
Internal coordinates : 0.000 s ( 1.511 %)
B/P matrices and projection : 0.002 s (40.359 %)
Hessian update/contruction : 0.001 s (12.910 %)
Making the step : 0.001 s (33.396 %)
Converting the step to Cartesian: 0.000 s ( 1.156 %)
Storing new data : 0.000 s ( 0.802 %)
Checking convergence : 0.000 s ( 0.566 %)
Final printing : 0.000 s ( 5.452 %)
Total time : 0.004 s
Time for energy+gradient : 4.422 s
Time for complete geometry iter : 5.093 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 -0.000000 0.000000
C 1.091819 1.091819 1.091819
H 1.746332 1.746332 0.480377
H 1.746332 0.480377 1.746332
H 0.480377 1.746332 1.746332
C -1.091819 -1.091819 1.091819
H -1.746332 -0.480377 1.746332
H -1.746332 -1.746332 0.480377
H -0.480377 -1.746332 1.746332
C 1.091819 -1.091819 -1.091819
H 0.480377 -1.746332 -1.746332
H 1.746332 -0.480377 -1.746332
H 1.746332 -1.746332 -0.480377
C -1.091819 1.091819 -1.091819
H -1.746332 0.480377 -1.746332
H -1.746332 1.746332 -0.480377
H -0.480377 1.746332 -1.746332
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 -0.000000 0.000000
1 C 6.0000 0 12.011 2.063240 2.063240 2.063240
2 H 1.0000 0 1.008 3.300089 3.300089 0.907781
3 H 1.0000 0 1.008 3.300089 0.907781 3.300089
4 H 1.0000 0 1.008 0.907781 3.300089 3.300089
5 C 6.0000 0 12.011 -2.063240 -2.063240 2.063240
6 H 1.0000 0 1.008 -3.300089 -0.907781 3.300089
7 H 1.0000 0 1.008 -3.300089 -3.300089 0.907781
8 H 1.0000 0 1.008 -0.907781 -3.300089 3.300089
9 C 6.0000 0 12.011 2.063240 -2.063240 -2.063240
10 H 1.0000 0 1.008 0.907781 -3.300089 -3.300089
11 H 1.0000 0 1.008 3.300089 -0.907781 -3.300089
12 H 1.0000 0 1.008 3.300089 -3.300089 -0.907781
13 C 6.0000 0 12.011 -2.063240 2.063240 -2.063240
14 H 1.0000 0 1.008 -3.300089 0.907781 -3.300089
15 H 1.0000 0 1.008 -3.300089 3.300089 -0.907781
16 H 1.0000 0 1.008 -0.907781 3.300089 -3.300089
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.891086786041 0.00000000 0.00000000
H 2 1 0 1.109339658953 111.28782750 0.00000000
H 2 1 3 1.109339659020 111.28782739 240.00000002
H 2 1 3 1.109339658878 111.28782707 120.00000028
C 1 2 3 1.891086791119 109.47122058 180.00000085
H 6 1 2 1.109339660100 111.28782793 60.00000097
H 6 1 2 1.109339658715 111.28782716 180.00000148
H 6 1 2 1.109339657522 111.28782727 300.00000085
C 1 2 3 1.891086791719 109.47122063 60.00000049
H 10 1 2 1.109339657941 111.28782738 180.00000000
H 10 1 2 1.109339657256 111.28782778 300.00000077
H 10 1 2 1.109339656406 111.28782745 60.00000102
C 1 2 3 1.891086790319 109.47122064 300.00000054
H 14 1 2 1.109339659846 111.28782755 180.00000000
H 14 1 2 1.109339657410 111.28782737 300.00000039
H 14 1 2 1.109339657119 111.28782742 60.00000042
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.573636121094 0.00000000 0.00000000
H 2 1 0 2.096348144918 111.28782750 0.00000000
H 2 1 3 2.096348145046 111.28782739 240.00000002
H 2 1 3 2.096348144778 111.28782707 120.00000028
C 1 2 3 3.573636130690 109.47122058 180.00000085
H 6 1 2 2.096348147086 111.28782793 60.00000097
H 6 1 2 2.096348144469 111.28782716 180.00000148
H 6 1 2 2.096348142214 111.28782727 300.00000085
C 1 2 3 3.573636131824 109.47122063 60.00000049
H 10 1 2 2.096348143006 111.28782738 180.00000000
H 10 1 2 2.096348141712 111.28782778 300.00000077
H 10 1 2 2.096348140106 111.28782745 60.00000102
C 1 2 3 3.573636129179 109.47122064 300.00000054
H 14 1 2 2.096348146606 111.28782755 180.00000000
H 14 1 2 2.096348142002 111.28782737 300.00000039
H 14 1 2 2.096348141453 111.28782742 60.00000042
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 17
Number of basis functions ... 134
Number of shells ... 68
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 379
# of shells in Aux-J ... 137
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 2346
Shell pairs after pre-screening ... 2318
Total number of primitive shell pairs ... 8112
Primitive shell pairs kept ... 6068
la=0 lb=0: 810 shell pairs
la=1 lb=0: 908 shell pairs
la=1 lb=1: 270 shell pairs
la=2 lb=0: 200 shell pairs
la=2 lb=1: 115 shell pairs
la=2 lb=2: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.38
MB left = 4089.62
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 244.013949972306 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.888e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 70108
Total number of batches ... 1103
Average number of points per batch ... 63
Average number of grid points per atom ... 4124
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -448.5836044916811716 0.00e+00 3.60e-04 2.32e-03 3.61e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -448.5837004098624448 -9.59e-05 9.66e-04 6.14e-03 2.16e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -448.5838587036951139 -1.58e-04 6.19e-04 3.72e-03 7.77e-04 0.1
4 -448.5838305162405959 2.82e-05 3.77e-04 2.15e-03 1.23e-03 0.1
5 -448.5838833115183206 -5.28e-05 3.79e-05 5.25e-04 6.60e-05 0.1
6 -448.5838832967896224 1.47e-08 2.32e-05 3.94e-04 1.02e-04 0.0
7 -448.5838834070223129 -1.10e-07 3.26e-06 5.25e-05 5.40e-06 0.1
8 -448.5838833962689023 1.08e-08 9.65e-07 1.43e-05 2.36e-06 0.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -448.58388340559304 Eh -12206.58804 eV
Components:
Nuclear Repulsion : 244.01394997230554 Eh 6639.95715 eV
Electronic Energy : -692.59783337789861 Eh -18846.54519 eV
One Electron Energy: -1098.82986752995043 Eh -29900.68082 eV
Two Electron Energy: 406.23203415205182 Eh 11054.13563 eV
Virial components:
Potential Energy : -893.99997207763818 Eh -24326.97600 eV
Kinetic Energy : 445.41608867204508 Eh 12120.38796 eV
Virial Ratio : 2.00711198992159
DFT components:
N(Alpha) : 25.000468291512 electrons
N(Beta) : 25.000468291512 electrons
N(Total) : 50.000936583024 electrons
E(X) : -44.960939473362 Eh
E(C) : -1.672745964793 Eh
E(XC) : -46.633685438154 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0753e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4251e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.6491e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1558e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3574e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3330e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012969698
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -448.596853103982
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 Si : -0.000000000 -0.000000000 -0.000000000
2 C : 0.000288789 0.000288789 0.000288789
3 H : 0.000071033 0.000071033 0.000078900
4 H : 0.000071033 0.000078900 0.000071033
5 H : 0.000078900 0.000071033 0.000071033
6 C : -0.000288789 -0.000288789 0.000288789
7 H : -0.000071033 -0.000078900 0.000071033
8 H : -0.000071033 -0.000071033 0.000078900
9 H : -0.000078900 -0.000071033 0.000071033
10 C : 0.000288789 -0.000288789 -0.000288789
11 H : 0.000078900 -0.000071033 -0.000071033
12 H : 0.000071033 -0.000078900 -0.000071033
13 H : 0.000071033 -0.000071033 -0.000078900
14 C : -0.000288789 0.000288789 -0.000288789
15 H : -0.000071033 0.000078900 -0.000071033
16 H : -0.000071033 0.000071033 -0.000078900
17 H : -0.000078900 0.000071033 -0.000071033
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0010938868
RMS gradient ... 0.0001531748
MAX gradient ... 0.0002887889
------------------
CARTESIAN GRADIENT
------------------
1 Si : 0.000000001 0.000000001 0.000000003
2 C : -0.000731955 -0.000731956 -0.000731957
3 H : -0.000199046 -0.000199047 0.000216597
4 H : -0.000199047 0.000216596 -0.000199047
5 H : 0.000216596 -0.000199047 -0.000199047
6 C : 0.000731957 0.000731953 -0.000731956
7 H : 0.000199045 -0.000216597 -0.000199046
8 H : 0.000199047 0.000199047 0.000216597
9 H : -0.000216598 0.000199046 -0.000199046
10 C : -0.000731953 0.000731957 0.000731955
11 H : 0.000216598 0.000199047 0.000199047
12 H : -0.000199047 -0.000216599 0.000199047
13 H : -0.000199048 0.000199048 -0.000216597
14 C : 0.000731955 -0.000731952 0.000731955
15 H : 0.000199046 0.000216597 0.000199047
16 H : 0.000199047 -0.000199047 -0.000216599
17 H : -0.000216598 -0.000199048 0.000199048
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000000036 0.0000000007 0.0000000041
Norm of the Cartesian gradient ... 0.0028183228
RMS gradient ... 0.0003946441
MAX gradient ... 0.0007319574
-------
TIMINGS
-------
Total SCF gradient time .... 0.314 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.013 sec ( 4.3%)
RI-J Coulomb gradient .... 0.077 sec ( 24.7%)
XC gradient .... 0.194 sec ( 62.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB
------------------------------------------------------------------------------
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 .... (2022 redundants) done
Validating the new internal coordinates .... (2022 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 .... 17
Number of internal coordinates .... 70
Current Energy .... -448.596853104 Eh
Current gradient norm .... 0.002818323 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 .... 0.999960739
Lowest eigenvalues of augmented Hessian:
-0.000029816 0.010000000 0.010000000 0.010000000 0.010000000
Length of the computed step .... 0.008861560
The final length of the internal step .... 0.008861560
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010591590
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0023595386 RMS(Int)= 1.0620526852
done
Storing new coordinates .... done
The predicted energy change is .... -0.000014909
Previously predicted energy change .... -0.001465162
Actually observed energy change .... -0.001511841
Ratio of predicted to observed change .... 1.031859517
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0015118414 0.0000050000 NO
RMS gradient 0.0004059360 0.0001000000 NO
MAX gradient 0.0015821472 0.0003000000 NO
RMS step 0.0010591590 0.0020000000 YES
MAX step 0.0038701383 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0020 Max(Angles) 0.01
Max(Dihed) 0.00 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,Si 0) 1.8911 -0.001582 0.0020 1.8931
2. B(H 2,C 1) 1.1093 -0.000354 0.0007 1.1100
3. B(H 3,C 1) 1.1093 -0.000354 0.0007 1.1100
4. B(H 4,C 1) 1.1093 -0.000354 0.0007 1.1100
5. B(C 5,Si 0) 1.8911 -0.001582 0.0020 1.8931
6. B(H 6,C 5) 1.1093 -0.000354 0.0007 1.1100
7. B(H 7,C 5) 1.1093 -0.000354 0.0007 1.1100
8. B(H 8,C 5) 1.1093 -0.000354 0.0007 1.1100
9. B(C 9,Si 0) 1.8911 -0.001582 0.0020 1.8931
10. B(H 10,C 9) 1.1093 -0.000354 0.0007 1.1100
11. B(H 11,C 9) 1.1093 -0.000354 0.0007 1.1100
12. B(H 12,C 9) 1.1093 -0.000354 0.0007 1.1100
13. B(C 13,Si 0) 1.8911 -0.001582 0.0020 1.8931
14. B(H 14,C 13) 1.1093 -0.000354 0.0007 1.1100
15. B(H 15,C 13) 1.1093 -0.000354 0.0007 1.1100
16. B(H 16,C 13) 1.1093 -0.000354 0.0007 1.1100
17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47
18. A(C 5,Si 0,C 13) 109.47 -0.000000 -0.00 109.47
19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47
20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47
21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47
22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47
23. A(H 2,C 1,H 3) 107.60 -0.000027 0.01 107.60
24. A(Si 0,C 1,H 2) 111.29 0.000025 -0.01 111.28
25. A(H 3,C 1,H 4) 107.60 -0.000027 0.01 107.60
26. A(H 2,C 1,H 4) 107.60 -0.000027 0.01 107.60
27. A(Si 0,C 1,H 4) 111.29 0.000025 -0.01 111.28
28. A(Si 0,C 1,H 3) 111.29 0.000025 -0.01 111.28
29. A(H 7,C 5,H 8) 107.60 -0.000027 0.01 107.60
30. A(H 6,C 5,H 8) 107.60 -0.000027 0.01 107.60
31. A(Si 0,C 5,H 8) 111.29 0.000025 -0.01 111.28
32. A(H 6,C 5,H 7) 107.60 -0.000027 0.01 107.60
33. A(Si 0,C 5,H 7) 111.29 0.000025 -0.01 111.28
34. A(Si 0,C 5,H 6) 111.29 0.000025 -0.01 111.28
35. A(H 11,C 9,H 12) 107.60 -0.000027 0.01 107.60
36. A(H 10,C 9,H 12) 107.60 -0.000027 0.01 107.60
37. A(Si 0,C 9,H 12) 111.29 0.000025 -0.01 111.28
38. A(H 10,C 9,H 11) 107.60 -0.000027 0.01 107.60
39. A(Si 0,C 9,H 11) 111.29 0.000025 -0.01 111.28
40. A(Si 0,C 9,H 10) 111.29 0.000025 -0.01 111.28
41. A(H 15,C 13,H 16) 107.60 -0.000027 0.01 107.60
42. A(H 14,C 13,H 16) 107.60 -0.000027 0.01 107.60
43. A(Si 0,C 13,H 16) 111.29 0.000025 -0.01 111.28
44. A(H 14,C 13,H 15) 107.60 -0.000027 0.01 107.60
45. A(Si 0,C 13,H 15) 111.29 0.000025 -0.01 111.28
46. A(Si 0,C 13,H 14) 111.29 0.000025 -0.01 111.28
47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 0.00 -180.00
48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00
49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00
50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00
51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00
52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00
53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00
54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 -0.00 60.00
55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00
56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00
57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00
58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 -0.00 -180.00
59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 -0.00 -60.00
60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 -0.00 60.00
61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00
62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00
63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00
64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00
65. D(H 15,C 13,Si 0,C 9) -180.00 0.000000 -0.00 -180.00
66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00
67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 -0.00 -60.00
68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00
69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00
70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.533 %)
Internal coordinates : 0.000 s ( 0.300 %)
B/P matrices and projection : 0.001 s (22.950 %)
Hessian update/contruction : 0.003 s (58.300 %)
Making the step : 0.001 s ( 8.450 %)
Converting the step to Cartesian: 0.000 s ( 1.150 %)
Storing new data : 0.000 s ( 0.650 %)
Checking convergence : 0.000 s ( 0.917 %)
Final printing : 0.000 s ( 6.733 %)
Total time : 0.006 s
Time for energy+gradient : 3.606 s
Time for complete geometry iter : 4.223 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 -0.000000 -0.000000
C 1.093002 1.093002 1.093002
H 1.747862 1.747862 0.481115
H 1.747862 0.481115 1.747862
H 0.481115 1.747862 1.747862
C -1.093002 -1.093002 1.093002
H -1.747862 -0.481115 1.747862
H -1.747862 -1.747862 0.481115
H -0.481115 -1.747862 1.747862
C 1.093002 -1.093002 -1.093002
H 0.481115 -1.747862 -1.747862
H 1.747862 -0.481115 -1.747862
H 1.747862 -1.747862 -0.481115
C -1.093002 1.093002 -1.093002
H -1.747862 0.481115 -1.747862
H -1.747862 1.747862 -0.481115
H -0.481115 1.747862 -1.747862
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000
1 C 6.0000 0 12.011 2.065474 2.065474 2.065474
2 H 1.0000 0 1.008 3.302981 3.302981 0.909176
3 H 1.0000 0 1.008 3.302981 0.909176 3.302981
4 H 1.0000 0 1.008 0.909176 3.302981 3.302981
5 C 6.0000 0 12.011 -2.065474 -2.065474 2.065474
6 H 1.0000 0 1.008 -3.302981 -0.909176 3.302981
7 H 1.0000 0 1.008 -3.302981 -3.302981 0.909176
8 H 1.0000 0 1.008 -0.909176 -3.302981 3.302981
9 C 6.0000 0 12.011 2.065474 -2.065474 -2.065474
10 H 1.0000 0 1.008 0.909176 -3.302981 -3.302981
11 H 1.0000 0 1.008 3.302981 -0.909176 -3.302981
12 H 1.0000 0 1.008 3.302981 -3.302981 -0.909176
13 C 6.0000 0 12.011 -2.065474 2.065474 -2.065474
14 H 1.0000 0 1.008 -3.302981 0.909176 -3.302981
15 H 1.0000 0 1.008 -3.302981 3.302981 -0.909176
16 H 1.0000 0 1.008 -0.909176 3.302981 -3.302981
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.893134775044 0.00000000 0.00000000
H 2 1 0 1.109995081831 111.28267656 0.00000000
H 2 1 3 1.109995082889 111.28267697 239.99999994
H 2 1 3 1.109995082257 111.28267649 120.00000007
C 1 2 3 1.893134774354 109.47122020 180.00000171
H 6 1 2 1.109995080745 111.28267703 59.99999997
H 6 1 2 1.109995081904 111.28267662 180.00000000
H 6 1 2 1.109995080363 111.28267625 299.99999998
C 1 2 3 1.893134776847 109.47122110 60.00000094
H 10 1 2 1.109995081715 111.28267663 180.00000000
H 10 1 2 1.109995082700 111.28267664 299.99999998
H 10 1 2 1.109995081581 111.28267692 60.00000007
C 1 2 3 1.893134772910 109.47122054 300.00000076
H 14 1 2 1.109995082353 111.28267692 180.00000000
H 14 1 2 1.109995082488 111.28267617 300.00000019
H 14 1 2 1.109995083680 111.28267683 60.00000009
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.577506259435 0.00000000 0.00000000
H 2 1 0 2.097586714659 111.28267656 0.00000000
H 2 1 3 2.097586716660 111.28267697 239.99999994
H 2 1 3 2.097586715466 111.28267649 120.00000007
C 1 2 3 3.577506258132 109.47122020 180.00000171
H 6 1 2 2.097586712608 111.28267703 59.99999997
H 6 1 2 2.097586714799 111.28267662 180.00000000
H 6 1 2 2.097586711887 111.28267625 299.99999998
C 1 2 3 3.577506262842 109.47122110 60.00000094
H 10 1 2 2.097586714442 111.28267663 180.00000000
H 10 1 2 2.097586716302 111.28267664 299.99999998
H 10 1 2 2.097586714188 111.28267692 60.00000007
C 1 2 3 3.577506255402 109.47122054 300.00000076
H 14 1 2 2.097586715646 111.28267692 180.00000000
H 14 1 2 2.097586715902 111.28267617 300.00000019
H 14 1 2 2.097586718154 111.28267683 60.00000009
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 17
Number of basis functions ... 134
Number of shells ... 68
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 379
# of shells in Aux-J ... 137
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 2346
Shell pairs after pre-screening ... 2318
Total number of primitive shell pairs ... 8112
Primitive shell pairs kept ... 6068
la=0 lb=0: 810 shell pairs
la=1 lb=0: 908 shell pairs
la=1 lb=1: 270 shell pairs
la=2 lb=0: 200 shell pairs
la=2 lb=1: 115 shell pairs
la=2 lb=2: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.38
MB left = 4089.62
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.779177691441 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.908e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 70108
Total number of batches ... 1101
Average number of points per batch ... 63
Average number of grid points per atom ... 4124
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -448.5839164965564123 0.00e+00 1.04e-04 6.00e-04 7.87e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -448.5839182518786856 -1.76e-06 5.58e-05 3.39e-04 7.46e-05 0.1
3 -448.5839181499380857 1.02e-07 2.95e-05 1.59e-04 9.30e-05 0.0
4 -448.5839184687106354 -3.19e-07 2.39e-06 2.08e-05 5.16e-06 0.1
5 -448.5839184782722668 -9.56e-09 5.09e-07 6.63e-06 9.46e-07 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -448.58391847966311 Eh -12206.58899 eV
Components:
Nuclear Repulsion : 243.77917769144139 Eh 6633.56867 eV
Electronic Energy : -692.36309617110453 Eh -18840.15766 eV
One Electron Energy: -1098.36000990771640 Eh -29887.89534 eV
Two Electron Energy: 405.99691373661187 Eh 11047.73768 eV
Virial components:
Potential Energy : -893.98100234619142 Eh -24326.45981 eV
Kinetic Energy : 445.39708386652831 Eh 12119.87081 eV
Virial Ratio : 2.00715504148673
DFT components:
N(Alpha) : 25.000465722465 electrons
N(Beta) : 25.000465722465 electrons
N(Total) : 50.000931444930 electrons
E(X) : -44.956201308981 Eh
E(C) : -1.672390750221 Eh
E(XC) : -46.628592059202 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.5616e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.6289e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0935e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 6.3040e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.4646e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1948e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012955721
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -448.596874200582
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 Si : 0.000000000 -0.000000000 -0.000000000
2 C : 0.000288168 0.000288168 0.000288168
3 H : 0.000070760 0.000070760 0.000079128
4 H : 0.000070760 0.000079128 0.000070760
5 H : 0.000079128 0.000070760 0.000070760
6 C : -0.000288168 -0.000288168 0.000288168
7 H : -0.000070760 -0.000079128 0.000070760
8 H : -0.000070760 -0.000070760 0.000079128
9 H : -0.000079128 -0.000070760 0.000070760
10 C : 0.000288168 -0.000288168 -0.000288168
11 H : 0.000079128 -0.000070760 -0.000070760
12 H : 0.000070760 -0.000079128 -0.000070760
13 H : 0.000070760 -0.000070760 -0.000079128
14 C : -0.000288168 0.000288168 -0.000288168
15 H : -0.000070760 0.000079128 -0.000070760
16 H : -0.000070760 0.000070760 -0.000079128
17 H : -0.000079128 0.000070760 -0.000070760
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0010916935
RMS gradient ... 0.0001528677
MAX gradient ... 0.0002881685
------------------
CARTESIAN GRADIENT
------------------
1 Si : -0.000000000 -0.000000001 0.000000001
2 C : -0.000590116 -0.000590116 -0.000590114
3 H : 0.000049882 0.000049880 -0.000000027
4 H : 0.000049882 -0.000000026 0.000049881
5 H : -0.000000026 0.000049882 0.000049882
6 C : 0.000590116 0.000590116 -0.000590115
7 H : -0.000049882 0.000000025 0.000049882
8 H : -0.000049883 -0.000049882 -0.000000026
9 H : 0.000000025 -0.000049880 0.000049880
10 C : -0.000590116 0.000590117 0.000590116
11 H : -0.000000026 -0.000049882 -0.000049881
12 H : 0.000049882 0.000000026 -0.000049882
13 H : 0.000049882 -0.000049881 0.000000026
14 C : 0.000590118 -0.000590116 0.000590115
15 H : -0.000049882 -0.000000025 -0.000049881
16 H : -0.000049882 0.000049881 0.000000026
17 H : 0.000000025 0.000049881 -0.000049882
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000010 0.0000000001 0.0000000015
Norm of the Cartesian gradient ... 0.0020587762
RMS gradient ... 0.0002882863
MAX gradient ... 0.0005901178
-------
TIMINGS
-------
Total SCF gradient time .... 0.325 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 5.6%)
RI-J Coulomb gradient .... 0.079 sec ( 24.3%)
XC gradient .... 0.194 sec ( 59.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB
------------------------------------------------------------------------------
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 .... (2022 redundants) done
Validating the new internal coordinates .... (2022 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 .... 17
Number of internal coordinates .... 70
Current Energy .... -448.596874201 Eh
Current gradient norm .... 0.002058776 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999966459
Lowest eigenvalues of augmented Hessian:
-0.000013901 0.010000000 0.010000000 0.010000000 0.010000000
Length of the computed step .... 0.008190577
The final length of the internal step .... 0.008190577
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0009789612
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0021062389 RMS(Int)= 1.0620526017
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006951
Previously predicted energy change .... -0.000014909
Actually observed energy change .... -0.000021097
Ratio of predicted to observed change .... 1.415029422
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000210966 0.0000050000 NO
RMS gradient 0.0002057958 0.0001000000 NO
MAX gradient 0.0008493620 0.0003000000 NO
RMS step 0.0009789612 0.0020000000 YES
MAX step 0.0040500743 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0021 Max(Angles) 0.01
Max(Dihed) 0.00 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,Si 0) 1.8931 -0.000849 0.0021 1.8953
2. B(H 2,C 1) 1.1100 0.000059 0.0001 1.1101
3. B(H 3,C 1) 1.1100 0.000059 0.0001 1.1101
4. B(H 4,C 1) 1.1100 0.000059 0.0001 1.1101
5. B(C 5,Si 0) 1.8931 -0.000849 0.0021 1.8953
6. B(H 6,C 5) 1.1100 0.000059 0.0001 1.1101
7. B(H 7,C 5) 1.1100 0.000059 0.0001 1.1101
8. B(H 8,C 5) 1.1100 0.000059 0.0001 1.1101
9. B(C 9,Si 0) 1.8931 -0.000849 0.0021 1.8953
10. B(H 10,C 9) 1.1100 0.000059 0.0001 1.1101
11. B(H 11,C 9) 1.1100 0.000059 0.0001 1.1101
12. B(H 12,C 9) 1.1100 0.000059 0.0001 1.1101
13. B(C 13,Si 0) 1.8931 -0.000849 0.0021 1.8953
14. B(H 14,C 13) 1.1100 0.000059 0.0001 1.1101
15. B(H 15,C 13) 1.1100 0.000059 0.0001 1.1101
16. B(H 16,C 13) 1.1100 0.000059 0.0001 1.1101
17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47
18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47
19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47
20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47
21. A(C 5,Si 0,C 9) 109.47 0.000000 -0.00 109.47
22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47
23. A(H 2,C 1,H 3) 107.60 -0.000041 0.01 107.61
24. A(Si 0,C 1,H 2) 111.28 0.000038 -0.01 111.27
25. A(H 3,C 1,H 4) 107.60 -0.000041 0.01 107.61
26. A(H 2,C 1,H 4) 107.60 -0.000041 0.01 107.61
27. A(Si 0,C 1,H 4) 111.28 0.000038 -0.01 111.27
28. A(Si 0,C 1,H 3) 111.28 0.000038 -0.01 111.27
29. A(H 7,C 5,H 8) 107.60 -0.000041 0.01 107.61
30. A(H 6,C 5,H 8) 107.60 -0.000041 0.01 107.61
31. A(Si 0,C 5,H 8) 111.28 0.000038 -0.01 111.27
32. A(H 6,C 5,H 7) 107.60 -0.000041 0.01 107.61
33. A(Si 0,C 5,H 7) 111.28 0.000038 -0.01 111.27
34. A(Si 0,C 5,H 6) 111.28 0.000038 -0.01 111.27
35. A(H 11,C 9,H 12) 107.60 -0.000041 0.01 107.61
36. A(H 10,C 9,H 12) 107.60 -0.000041 0.01 107.61
37. A(Si 0,C 9,H 12) 111.28 0.000038 -0.01 111.27
38. A(H 10,C 9,H 11) 107.60 -0.000041 0.01 107.61
39. A(Si 0,C 9,H 11) 111.28 0.000038 -0.01 111.27
40. A(Si 0,C 9,H 10) 111.28 0.000038 -0.01 111.27
41. A(H 15,C 13,H 16) 107.60 -0.000041 0.01 107.61
42. A(H 14,C 13,H 16) 107.60 -0.000041 0.01 107.61
43. A(Si 0,C 13,H 16) 111.28 0.000038 -0.01 111.27
44. A(H 14,C 13,H 15) 107.60 -0.000041 0.01 107.61
45. A(Si 0,C 13,H 15) 111.28 0.000038 -0.01 111.27
46. A(Si 0,C 13,H 14) 111.28 0.000038 -0.01 111.27
47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 -0.00 -180.00
48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00
49. D(H 2,C 1,Si 0,C 13) -60.00 -0.000000 0.00 -60.00
50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00
51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 -0.00 -60.00
52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00
53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 0.00 60.00
54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00
55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00
56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 0.00 -180.00
57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00
58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 0.00 -180.00
59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00
60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 0.00 60.00
61. D(H 10,C 9,Si 0,C 1) -180.00 -0.000000 0.00 -180.00
62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00
63. D(H 11,C 9,Si 0,C 5) 180.00 -0.000000 0.00 180.00
64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 0.00 -60.00
65. D(H 15,C 13,Si 0,C 9) 180.00 0.000000 -0.00 180.00
66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00
67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00
68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00
69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00
70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.328 %)
Internal coordinates : 0.000 s ( 0.369 %)
B/P matrices and projection : 0.001 s (28.893 %)
Hessian update/contruction : 0.000 s ( 3.402 %)
Making the step : 0.000 s ( 5.553 %)
Converting the step to Cartesian: 0.000 s ( 0.553 %)
Storing new data : 0.000 s ( 0.430 %)
Checking convergence : 0.000 s ( 0.574 %)
Final printing : 0.003 s (59.836 %)
Total time : 0.005 s
Time for energy+gradient : 3.569 s
Time for complete geometry iter : 4.193 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 -0.000000 -0.000000
C 1.094239 1.094239 1.094239
H 1.749037 1.749037 0.482109
H 1.749037 0.482109 1.749037
H 0.482109 1.749037 1.749037
C -1.094239 -1.094239 1.094239
H -1.749037 -0.482109 1.749037
H -1.749037 -1.749037 0.482109
H -0.482109 -1.749037 1.749037
C 1.094239 -1.094239 -1.094239
H 0.482109 -1.749037 -1.749037
H 1.749037 -0.482109 -1.749037
H 1.749037 -1.749037 -0.482109
C -1.094239 1.094239 -1.094239
H -1.749037 0.482109 -1.749037
H -1.749037 1.749037 -0.482109
H -0.482109 1.749037 -1.749037
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000
1 C 6.0000 0 12.011 2.067812 2.067813 2.067813
2 H 1.0000 0 1.008 3.305201 3.305201 0.911054
3 H 1.0000 0 1.008 3.305201 0.911054 3.305201
4 H 1.0000 0 1.008 0.911054 3.305201 3.305201
5 C 6.0000 0 12.011 -2.067812 -2.067812 2.067813
6 H 1.0000 0 1.008 -3.305201 -0.911054 3.305201
7 H 1.0000 0 1.008 -3.305200 -3.305201 0.911054
8 H 1.0000 0 1.008 -0.911054 -3.305200 3.305201
9 C 6.0000 0 12.011 2.067813 -2.067813 -2.067813
10 H 1.0000 0 1.008 0.911054 -3.305200 -3.305201
11 H 1.0000 0 1.008 3.305201 -0.911054 -3.305201
12 H 1.0000 0 1.008 3.305200 -3.305201 -0.911054
13 C 6.0000 0 12.011 -2.067813 2.067813 -2.067813
14 H 1.0000 0 1.008 -3.305201 0.911054 -3.305201
15 H 1.0000 0 1.008 -3.305201 3.305201 -0.911054
16 H 1.0000 0 1.008 -0.911054 3.305201 -3.305201
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.895277979713 0.00000000 0.00000000
H 2 1 0 1.110055423006 111.26967868 0.00000000
H 2 1 3 1.110055425936 111.26967828 239.99999880
H 2 1 3 1.110055422484 111.26967725 119.99999984
C 1 2 3 1.895277978047 109.47121912 180.00000241
H 6 1 2 1.110055422717 111.26967783 60.00000222
H 6 1 2 1.110055419805 111.26967780 180.00000256
H 6 1 2 1.110055427005 111.26967787 300.00000244
C 1 2 3 1.895277983223 109.47122206 60.00000205
H 10 1 2 1.110055422541 111.26967774 180.00000483
H 10 1 2 1.110055423515 111.26967786 300.00000421
H 10 1 2 1.110055424044 111.26967840 60.00000509
C 1 2 3 1.895277979940 109.47122045 300.00000116
H 14 1 2 1.110055425621 111.26967826 180.00000000
H 14 1 2 1.110055425268 111.26967768 300.00000077
H 14 1 2 1.110055426639 111.26967775 60.00000026
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.581556329308 0.00000000 0.00000000
H 2 1 0 2.097700742956 111.26967868 0.00000000
H 2 1 3 2.097700748492 111.26967828 239.99999880
H 2 1 3 2.097700741968 111.26967725 119.99999984
C 1 2 3 3.581556326162 109.47121912 180.00000241
H 6 1 2 2.097700742409 111.26967783 60.00000222
H 6 1 2 2.097700736906 111.26967780 180.00000256
H 6 1 2 2.097700750512 111.26967787 300.00000244
C 1 2 3 3.581556335942 109.47122206 60.00000205
H 10 1 2 2.097700742076 111.26967774 180.00000483
H 10 1 2 2.097700743918 111.26967786 300.00000421
H 10 1 2 2.097700744918 111.26967840 60.00000509
C 1 2 3 3.581556329739 109.47122045 300.00000116
H 14 1 2 2.097700747897 111.26967826 180.00000000
H 14 1 2 2.097700747231 111.26967768 300.00000077
H 14 1 2 2.097700749820 111.26967775 60.00000026
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 17
Number of basis functions ... 134
Number of shells ... 68
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 379
# of shells in Aux-J ... 137
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 2346
Shell pairs after pre-screening ... 2318
Total number of primitive shell pairs ... 8112
Primitive shell pairs kept ... 6068
la=0 lb=0: 810 shell pairs
la=1 lb=0: 908 shell pairs
la=1 lb=1: 270 shell pairs
la=2 lb=0: 200 shell pairs
la=2 lb=1: 115 shell pairs
la=2 lb=2: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.38
MB left = 4089.62
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.568006106446 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.930e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 70108
Total number of batches ... 1104
Average number of points per batch ... 63
Average number of grid points per atom ... 4124
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -448.5839382749080642 0.00e+00 8.86e-05 4.20e-04 7.82e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -448.5839398041490540 -1.53e-06 4.30e-05 3.67e-04 9.81e-05 0.1
3 -448.5839398634584541 -5.93e-08 1.89e-05 1.07e-04 4.66e-05 0.0
4 -448.5839399388053153 -7.53e-08 8.04e-06 6.86e-05 1.93e-05 0.1
5 -448.5839399471926754 -8.39e-09 2.67e-06 4.99e-05 1.07e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -448.58393994665551 Eh -12206.58958 eV
Components:
Nuclear Repulsion : 243.56800610644609 Eh 6627.82240 eV
Electronic Energy : -692.15194605310148 Eh -18834.41198 eV
One Electron Energy: -1097.93530307036076 Eh -29876.33848 eV
Two Electron Energy: 405.78335701725922 Eh 11041.92651 eV
Virial components:
Potential Energy : -893.96990061329541 Eh -24326.15771 eV
Kinetic Energy : 445.38596066663990 Eh 12119.56814 eV
Virial Ratio : 2.00718024267139
DFT components:
N(Alpha) : 25.000462188679 electrons
N(Beta) : 25.000462188679 electrons
N(Total) : 50.000924377359 electrons
E(X) : -44.953653038039 Eh
E(C) : -1.672143378408 Eh
E(XC) : -46.625796416447 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3874e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.9946e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6706e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.3948e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3265e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.012942094
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -448.596882041137
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 Si : 0.000000000 -0.000000000 -0.000000000
2 C : 0.000287366 0.000287366 0.000287366
3 H : 0.000070651 0.000070651 0.000079198
4 H : 0.000070651 0.000079198 0.000070651
5 H : 0.000079198 0.000070651 0.000070651
6 C : -0.000287366 -0.000287366 0.000287366
7 H : -0.000070651 -0.000079198 0.000070651
8 H : -0.000070651 -0.000070651 0.000079198
9 H : -0.000079198 -0.000070651 0.000070651
10 C : 0.000287366 -0.000287366 -0.000287366
11 H : 0.000079198 -0.000070651 -0.000070651
12 H : 0.000070651 -0.000079198 -0.000070651
13 H : 0.000070651 -0.000070651 -0.000079198
14 C : -0.000287366 0.000287366 -0.000287366
15 H : -0.000070651 0.000079198 -0.000070651
16 H : -0.000070651 0.000070651 -0.000079198
17 H : -0.000079198 0.000070651 -0.000070651
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0010890444
RMS gradient ... 0.0001524967
MAX gradient ... 0.0002873661
------------------
CARTESIAN GRADIENT
------------------
1 Si : -0.000000001 0.000000000 -0.000000000
2 C : -0.000209492 -0.000209489 -0.000209494
3 H : 0.000083251 0.000083251 -0.000016194
4 H : 0.000083252 -0.000016195 0.000083252
5 H : -0.000016194 0.000083248 0.000083249
6 C : 0.000209488 0.000209491 -0.000209495
7 H : -0.000083250 0.000016194 0.000083249
8 H : -0.000083249 -0.000083249 -0.000016194
9 H : 0.000016196 -0.000083250 0.000083251
10 C : -0.000209494 0.000209492 0.000209491
11 H : -0.000016194 -0.000083249 -0.000083250
12 H : 0.000083251 0.000016195 -0.000083249
13 H : 0.000083249 -0.000083251 0.000016195
14 C : 0.000209492 -0.000209495 0.000209494
15 H : -0.000083250 -0.000016195 -0.000083250
16 H : -0.000083250 0.000083250 0.000016195
17 H : 0.000016196 0.000083251 -0.000083250
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000000029 -0.0000000029 -0.0000000034
Norm of the Cartesian gradient ... 0.0008343414
RMS gradient ... 0.0001168312
MAX gradient ... 0.0002094948
-------
TIMINGS
-------
Total SCF gradient time .... 0.312 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 3.5%)
RI-J Coulomb gradient .... 0.077 sec ( 24.8%)
XC gradient .... 0.191 sec ( 61.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 MB
------------------------------------------------------------------------------
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 .... (2022 redundants) done
Validating the new internal coordinates .... (2022 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 .... 17
Number of internal coordinates .... 70
Current Energy .... -448.596882041 Eh
Current gradient norm .... 0.000834341 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999998198
Lowest eigenvalues of augmented Hessian:
-0.000000860 0.010000000 0.010000000 0.010000000 0.010000000
Length of the computed step .... 0.001898248
The final length of the internal step .... 0.001898248
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002268840
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0002159130 RMS(Int)= 1.3007429374
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000430
Previously predicted energy change .... -0.000006951
Actually observed energy change .... -0.000007841
Ratio of predicted to observed change .... 1.127960037
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000078406 0.0000050000 NO
RMS gradient 0.0000591924 0.0001000000 YES
MAX gradient 0.0001071477 0.0003000000 YES
RMS step 0.0002268840 0.0020000000 YES
MAX step 0.0006754309 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.01
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,Si 0) 1.8953 -0.000103 0.0004 1.8956
2. B(H 2,C 1) 1.1101 0.000107 -0.0001 1.1099
3. B(H 3,C 1) 1.1101 0.000107 -0.0001 1.1099
4. B(H 4,C 1) 1.1101 0.000107 -0.0001 1.1099
5. B(C 5,Si 0) 1.8953 -0.000103 0.0004 1.8956
6. B(H 6,C 5) 1.1101 0.000107 -0.0001 1.1099
7. B(H 7,C 5) 1.1101 0.000107 -0.0001 1.1099
8. B(H 8,C 5) 1.1101 0.000107 -0.0001 1.1099
9. B(C 9,Si 0) 1.8953 -0.000103 0.0004 1.8956
10. B(H 10,C 9) 1.1101 0.000107 -0.0001 1.1099
11. B(H 11,C 9) 1.1101 0.000107 -0.0001 1.1099
12. B(H 12,C 9) 1.1101 0.000107 -0.0001 1.1099
13. B(C 13,Si 0) 1.8953 -0.000103 0.0004 1.8956
14. B(H 14,C 13) 1.1101 0.000107 -0.0001 1.1099
15. B(H 15,C 13) 1.1101 0.000107 -0.0001 1.1099
16. B(H 16,C 13) 1.1101 0.000107 -0.0001 1.1099
17. A(C 9,Si 0,C 13) 109.47 -0.000000 0.00 109.47
18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47
19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47
20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47
21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47
22. A(C 1,Si 0,C 13) 109.47 -0.000000 -0.00 109.47
23. A(H 2,C 1,H 3) 107.61 -0.000054 0.01 107.63
24. A(Si 0,C 1,H 2) 111.27 0.000051 -0.01 111.26
25. A(H 3,C 1,H 4) 107.61 -0.000054 0.01 107.63
26. A(H 2,C 1,H 4) 107.61 -0.000054 0.01 107.63
27. A(Si 0,C 1,H 4) 111.27 0.000051 -0.01 111.26
28. A(Si 0,C 1,H 3) 111.27 0.000051 -0.01 111.26
29. A(H 7,C 5,H 8) 107.61 -0.000054 0.01 107.63
30. A(H 6,C 5,H 8) 107.61 -0.000054 0.01 107.63
31. A(Si 0,C 5,H 8) 111.27 0.000051 -0.01 111.26
32. A(H 6,C 5,H 7) 107.61 -0.000054 0.01 107.63
33. A(Si 0,C 5,H 7) 111.27 0.000051 -0.01 111.26
34. A(Si 0,C 5,H 6) 111.27 0.000051 -0.01 111.26
35. A(H 11,C 9,H 12) 107.61 -0.000054 0.01 107.63
36. A(H 10,C 9,H 12) 107.61 -0.000054 0.01 107.63
37. A(Si 0,C 9,H 12) 111.27 0.000051 -0.01 111.26
38. A(H 10,C 9,H 11) 107.61 -0.000054 0.01 107.63
39. A(Si 0,C 9,H 11) 111.27 0.000051 -0.01 111.26
40. A(Si 0,C 9,H 10) 111.27 0.000051 -0.01 111.26
41. A(H 15,C 13,H 16) 107.61 -0.000054 0.01 107.63
42. A(H 14,C 13,H 16) 107.61 -0.000054 0.01 107.63
43. A(Si 0,C 13,H 16) 111.27 0.000051 -0.01 111.26
44. A(H 14,C 13,H 15) 107.61 -0.000054 0.01 107.63
45. A(Si 0,C 13,H 15) 111.27 0.000051 -0.01 111.26
46. A(Si 0,C 13,H 14) 111.27 0.000051 -0.01 111.26
47. D(H 3,C 1,Si 0,C 13) 180.00 -0.000000 -0.00 180.00
48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00
49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 -0.00 -60.00
50. D(H 2,C 1,Si 0,C 5) -180.00 0.000000 -0.00 -180.00
51. D(H 3,C 1,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00
52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 -0.00 60.00
53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00
54. D(H 7,C 5,Si 0,C 13) 60.00 0.000000 -0.00 60.00
55. D(H 7,C 5,Si 0,C 9) -60.00 0.000000 -0.00 -60.00
56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00
57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00
58. D(H 6,C 5,Si 0,C 9) -180.00 0.000000 -0.00 -180.00
59. D(H 10,C 9,Si 0,C 13) -60.00 0.000000 -0.00 -60.00
60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 -0.00 60.00
61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00
62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00
63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00
64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00
65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00
66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00
67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00
68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00
69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00
70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.382 %)
Internal coordinates : 0.000 s ( 0.360 %)
B/P matrices and projection : 0.001 s (27.835 %)
Hessian update/contruction : 0.000 s ( 3.986 %)
Making the step : 0.000 s ( 7.038 %)
Converting the step to Cartesian: 0.000 s ( 0.700 %)
Storing new data : 0.000 s ( 0.827 %)
Checking convergence : 0.000 s ( 0.784 %)
Final printing : 0.003 s (58.088 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 4 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000
1 C 6.0000 0 12.011 2.068202 2.068202 2.068202
2 H 1.0000 0 1.008 3.305279 3.305279 0.911238
3 H 1.0000 0 1.008 3.305279 0.911238 3.305279
4 H 1.0000 0 1.008 0.911238 3.305279 3.305279
5 C 6.0000 0 12.011 -2.068202 -2.068202 2.068202
6 H 1.0000 0 1.008 -3.305279 -0.911238 3.305279
7 H 1.0000 0 1.008 -3.305279 -3.305279 0.911238
8 H 1.0000 0 1.008 -0.911238 -3.305279 3.305279
9 C 6.0000 0 12.011 2.068202 -2.068202 -2.068203
10 H 1.0000 0 1.008 0.911238 -3.305279 -3.305279
11 H 1.0000 0 1.008 3.305279 -0.911238 -3.305279
12 H 1.0000 0 1.008 3.305279 -3.305279 -0.911238
13 C 6.0000 0 12.011 -2.068202 2.068202 -2.068202
14 H 1.0000 0 1.008 -3.305279 0.911238 -3.305279
15 H 1.0000 0 1.008 -3.305279 3.305279 -0.911238
16 H 1.0000 0 1.008 -0.911238 3.305279 -3.305279
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.895635395911 0.00000000 0.00000000
H 2 1 0 1.109920758226 111.25834189 0.00000000
H 2 1 3 1.109920757482 111.25834151 239.99999916
H 2 1 3 1.109920761407 111.25834130 119.99999982
C 1 2 3 1.895635396919 109.47121860 180.00000085
H 6 1 2 1.109920760153 111.25834149 60.00000011
H 6 1 2 1.109920759028 111.25834120 180.00000000
H 6 1 2 1.109920760356 111.25834171 299.99999994
C 1 2 3 1.895635403804 109.47122189 60.00000055
H 10 1 2 1.109920760345 111.25834152 179.99999809
H 10 1 2 1.109920759614 111.25834133 299.99999754
H 10 1 2 1.109920759900 111.25834200 59.99999792
C 1 2 3 1.895635402586 109.47122043 299.99999951
H 14 1 2 1.109920760361 111.25834195 180.00000209
H 14 1 2 1.109920760039 111.25834133 300.00000249
H 14 1 2 1.109920760617 111.25834142 60.00000205
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
Si 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 3.582231748039 0.00000000 0.00000000
H 2 1 0 2.097446263401 111.25834189 0.00000000
H 2 1 3 2.097446261995 111.25834151 239.99999916
H 2 1 3 2.097446269412 111.25834130 119.99999982
C 1 2 3 3.582231749944 109.47121860 180.00000085
H 6 1 2 2.097446267043 111.25834149 60.00000011
H 6 1 2 2.097446264917 111.25834120 180.00000000
H 6 1 2 2.097446267427 111.25834171 299.99999994
C 1 2 3 3.582231762954 109.47122189 60.00000055
H 10 1 2 2.097446267406 111.25834152 179.99999809
H 10 1 2 2.097446266024 111.25834133 299.99999754
H 10 1 2 2.097446266565 111.25834200 59.99999792
C 1 2 3 3.582231760653 109.47122043 299.99999951
H 14 1 2 2.097446267436 111.25834195 180.00000209
H 14 1 2 2.097446266828 111.25834133 300.00000249
H 14 1 2 2.097446267920 111.25834142 60.00000205
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1}
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0Si basis set group => 1
Atom 1C basis set group => 2
Atom 2H basis set group => 3
Atom 3H basis set group => 3
Atom 4H basis set group => 3
Atom 5C basis set group => 2
Atom 6H basis set group => 3
Atom 7H basis set group => 3
Atom 8H basis set group => 3
Atom 9C basis set group => 2
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 17
Number of basis functions ... 134
Number of shells ... 68
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 379
# of shells in Aux-J ... 137
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 68
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 2346
Shell pairs after pre-screening ... 2318
Total number of primitive shell pairs ... 8112
Primitive shell pairs kept ... 6068
la=0 lb=0: 810 shell pairs
la=1 lb=0: 908 shell pairs
la=1 lb=1: 270 shell pairs
la=2 lb=0: 200 shell pairs
la=2 lb=1: 115 shell pairs
la=2 lb=2: 15 shell pairs
Checking whether 4 symmetric matrices of dimension 134 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.38
MB left = 4089.62
MB needed = 0.28
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543246409868 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.933e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 70108
Total number of batches ... 1103
Average number of points per batch ... 63
Average number of grid points per atom ... 4124
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 379
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 50
Basis Dimension Dim .... 134
Nuclear Repulsion ENuc .... 243.5432464099 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -448.5839420563748376 0.00e+00 1.92e-05 8.25e-05 1.24e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -448.5839421555763806 -9.92e-08 1.03e-05 1.18e-04 2.96e-05 0.1
3 -448.5839421558852678 -3.09e-10 4.72e-06 7.60e-05 1.88e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -448.58394215892048 Eh -12206.58964 eV
Components:
Nuclear Repulsion : 243.54324640986789 Eh 6627.14865 eV
Electronic Energy : -692.12718856878837 Eh -18833.73829 eV
One Electron Energy: -1097.88478226062375 Eh -29874.96374 eV
Two Electron Energy: 405.75759369183532 Eh 11041.22545 eV
Virial components:
Potential Energy : -893.97009117983862 Eh -24326.16290 eV
Kinetic Energy : 445.38614902091814 Eh 12119.57326 eV
Virial Ratio : 2.00717982170086
DFT components:
N(Alpha) : 25.000461081951 electrons
N(Beta) : 25.000461081951 electrons
N(Total) : 50.000922163903 electrons
E(X) : -44.953804023815 Eh
E(C) : -1.672133259660 Eh
E(XC) : -46.625937283475 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.0889e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.5971e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.7206e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.8288e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8780e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3053e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -65.378541 -1779.0405
1 2.0000 -9.874375 -268.6954
2 2.0000 -9.874375 -268.6954
3 2.0000 -9.874375 -268.6954
4 2.0000 -9.874325 -268.6940
5 2.0000 -5.030186 -136.8783
6 2.0000 -3.444563 -93.7313
7 2.0000 -3.444563 -93.7313
8 2.0000 -3.444563 -93.7313
9 2.0000 -0.637633 -17.3509
10 2.0000 -0.595386 -16.2013
11 2.0000 -0.595386 -16.2013
12 2.0000 -0.595386 -16.2013
13 2.0000 -0.402233 -10.9453
14 2.0000 -0.360190 -9.8013
15 2.0000 -0.360190 -9.8013
16 2.0000 -0.360190 -9.8013
17 2.0000 -0.344917 -9.3857
18 2.0000 -0.344917 -9.3857
19 2.0000 -0.327886 -8.9222
20 2.0000 -0.327886 -8.9222
21 2.0000 -0.327886 -8.9222
22 2.0000 -0.254486 -6.9249
23 2.0000 -0.254486 -6.9249
24 2.0000 -0.254486 -6.9249
25 0.0000 0.023051 0.6273
26 0.0000 0.065870 1.7924
27 0.0000 0.065870 1.7924
28 0.0000 0.065870 1.7924
29 0.0000 0.082942 2.2570
30 0.0000 0.082942 2.2570
31 0.0000 0.082942 2.2570
32 0.0000 0.107741 2.9318
33 0.0000 0.107741 2.9318
34 0.0000 0.137983 3.7547
35 0.0000 0.137983 3.7547
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 Si: 0.340015
1 C : -0.242213
2 H : 0.052403
3 H : 0.052403
4 H : 0.052403
5 C : -0.242213
6 H : 0.052403
7 H : 0.052403
8 H : 0.052403
9 C : -0.242213
10 H : 0.052403
11 H : 0.052403
12 H : 0.052403
13 C : -0.242213
14 H : 0.052403
15 H : 0.052403
16 H : 0.052403
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 Sis : 5.152503 s : 5.152503
pz : 2.738732 p : 8.216197
px : 2.738732
py : 2.738732
dz2 : 0.030761 d : 0.291285
dxz : 0.076588
dyz : 0.076588
dx2y2 : 0.030761
dxy : 0.076588
1 C s : 3.124641 s : 3.124641
pz : 1.034455 p : 3.103364
px : 1.034455
py : 1.034455
dz2 : 0.000324 d : 0.014209
dxz : 0.004521
dyz : 0.004521
dx2y2 : 0.000324
dxy : 0.004521
2 H s : 0.923273 s : 0.923273
pz : 0.008168 p : 0.024323
px : 0.008078
py : 0.008078
3 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008078
py : 0.008168
4 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008168
py : 0.008078
5 C s : 3.124641 s : 3.124641
pz : 1.034455 p : 3.103364
px : 1.034455
py : 1.034455
dz2 : 0.000324 d : 0.014209
dxz : 0.004521
dyz : 0.004521
dx2y2 : 0.000324
dxy : 0.004521
6 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008078
py : 0.008168
7 H s : 0.923273 s : 0.923273
pz : 0.008168 p : 0.024323
px : 0.008078
py : 0.008078
8 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008168
py : 0.008078
9 C s : 3.124641 s : 3.124641
pz : 1.034455 p : 3.103364
px : 1.034455
py : 1.034455
dz2 : 0.000324 d : 0.014209
dxz : 0.004521
dyz : 0.004521
dx2y2 : 0.000324
dxy : 0.004521
10 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008168
py : 0.008078
11 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008078
py : 0.008168
12 H s : 0.923273 s : 0.923273
pz : 0.008168 p : 0.024323
px : 0.008078
py : 0.008078
13 C s : 3.124641 s : 3.124641
pz : 1.034455 p : 3.103364
px : 1.034455
py : 1.034455
dz2 : 0.000324 d : 0.014209
dxz : 0.004521
dyz : 0.004521
dx2y2 : 0.000324
dxy : 0.004521
14 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008078
py : 0.008168
15 H s : 0.923273 s : 0.923273
pz : 0.008168 p : 0.024323
px : 0.008078
py : 0.008078
16 H s : 0.923273 s : 0.923273
pz : 0.008078 p : 0.024323
px : 0.008168
py : 0.008078
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 Si: 0.603825
1 C : -0.263267
2 H : 0.037437
3 H : 0.037437
4 H : 0.037437
5 C : -0.263267
6 H : 0.037437
7 H : 0.037437
8 H : 0.037437
9 C : -0.263267
10 H : 0.037437
11 H : 0.037437
12 H : 0.037437
13 C : -0.263267
14 H : 0.037437
15 H : 0.037437
16 H : 0.037437
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 Sis : 4.829506 s : 4.829506
pz : 2.714312 p : 8.142935
px : 2.714312
py : 2.714312
dz2 : 0.036737 d : 0.423734
dxz : 0.116753
dyz : 0.116753
dx2y2 : 0.036737
dxy : 0.116753
1 C s : 2.903723 s : 2.903723
pz : 1.105827 p : 3.317480
px : 1.105827
py : 1.105827
dz2 : 0.000630 d : 0.042064
dxz : 0.013601
dyz : 0.013601
dx2y2 : 0.000630
dxy : 0.013601
2 H s : 0.894536 s : 0.894536
pz : 0.021917 p : 0.068028
px : 0.023055
py : 0.023055
3 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.023055
py : 0.021917
4 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.021917
py : 0.023055
5 C s : 2.903723 s : 2.903723
pz : 1.105827 p : 3.317480
px : 1.105827
py : 1.105827
dz2 : 0.000630 d : 0.042064
dxz : 0.013601
dyz : 0.013601
dx2y2 : 0.000630
dxy : 0.013601
6 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.023055
py : 0.021917
7 H s : 0.894536 s : 0.894536
pz : 0.021917 p : 0.068028
px : 0.023055
py : 0.023055
8 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.021917
py : 0.023055
9 C s : 2.903723 s : 2.903723
pz : 1.105827 p : 3.317480
px : 1.105827
py : 1.105827
dz2 : 0.000630 d : 0.042064
dxz : 0.013601
dyz : 0.013601
dx2y2 : 0.000630
dxy : 0.013601
10 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.021917
py : 0.023055
11 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.023055
py : 0.021917
12 H s : 0.894536 s : 0.894536
pz : 0.021917 p : 0.068028
px : 0.023055
py : 0.023055
13 C s : 2.903723 s : 2.903723
pz : 1.105827 p : 3.317480
px : 1.105827
py : 1.105827
dz2 : 0.000630 d : 0.042064
dxz : 0.013601
dyz : 0.013601
dx2y2 : 0.000630
dxy : 0.013601
14 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.023055
py : 0.021917
15 H s : 0.894536 s : 0.894536
pz : 0.021917 p : 0.068028
px : 0.023055
py : 0.023055
16 H s : 0.894536 s : 0.894536
pz : 0.023055 p : 0.068028
px : 0.021917
py : 0.023055
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 Si 13.6600 14.0000 0.3400 4.3304 4.3304 0.0000
1 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000
2 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
3 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
4 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000
5 C 6.2422 6.0000 -0.2422 3.8808 3.8808 -0.0000
6 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
7 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
8 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
9 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000
10 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000
11 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000
12 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
13 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000
14 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000
15 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000
16 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000
Mayer bond orders larger than 0.100000
B( 0-Si, 1-C ) : 1.0160 B( 0-Si, 5-C ) : 1.0160 B( 0-Si, 9-C ) : 1.0160
B( 0-Si, 13-C ) : 1.0160 B( 1-C , 2-H ) : 0.9528 B( 1-C , 3-H ) : 0.9528
B( 1-C , 4-H ) : 0.9528 B( 5-C , 6-H ) : 0.9528 B( 5-C , 7-H ) : 0.9528
B( 5-C , 8-H ) : 0.9528 B( 9-C , 10-H ) : 0.9528 B( 9-C , 11-H ) : 0.9528
B( 9-C , 12-H ) : 0.9528 B( 13-C , 14-H ) : 0.9528 B( 13-C , 15-H ) : 0.9528
B( 13-C , 16-H ) : 0.9528
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.613 sec
Sum of individual times .... 0.551 sec ( 90.0%)
SCF preparation .... 0.386 sec ( 63.0%)
Fock matrix formation .... 0.134 sec ( 21.8%)
Startup .... 0.001 sec ( 0.6% of F)
Split-RI-J .... 0.044 sec ( 32.9% of F)
XC integration .... 0.129 sec ( 96.6% of F)
Basis function eval. .... 0.038 sec ( 29.4% of XC)
Density eval. .... 0.019 sec ( 14.8% of XC)
XC-Functional eval. .... 0.008 sec ( 6.4% of XC)
XC-Potential eval. .... 0.023 sec ( 17.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.002 sec ( 0.3%)
Total Energy calculation .... 0.001 sec ( 0.2%)
Population analysis .... 0.012 sec ( 2.0%)
Orbital Transformation .... 0.003 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.6%)
SOSCF solution .... 0.009 sec ( 1.4%)
Finished LeanSCF after 0.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.012940443
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -448.596882601830
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 17
Number of basis functions ... 134
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.000000 -0.000000 -0.000000
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -448.5839421589204790 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000000049 -0.000000038 -0.000000091
Nuclear contribution : -0.000000040 0.000000028 0.000000079
-----------------------------------------
Total Dipole Moment : 0.000000009 -0.000000010 -0.000000013
-----------------------------------------
Magnitude (a.u.) : 0.000000019
Magnitude (Debye) : 0.000000047
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.101363 0.101363 0.101362
Rotational constants in MHz : 3038.771360 3038.771336 3038.771281
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000000 -0.000000 -0.000000
x,y,z [Debye]: -0.000000 -0.000000 -0.000000
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 6.9 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 18.031 sec (= 0.301 min)
Startup calculation ... 4.503 sec (= 0.075 min) 25.0 %
SCF iterations ... 8.869 sec (= 0.148 min) 49.2 %
Property calculations ... 0.644 sec (= 0.011 min) 3.6 %
SCF Gradient evaluation ... 3.988 sec (= 0.066 min) 22.1 %
Geometry relaxation ... 0.027 sec (= 0.000 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 21 seconds 441 msec
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