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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
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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 Aug 27 13:45:01 2026
* Host name: algochem-pc1
* Process ID: 53482
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11}
***********************************
***************************************
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 .... 50
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 .... 54
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3615 0.693868
2. B(C 2,C 1) 1.4008 0.600497
3. B(C 3,C 2) 1.3924 0.619308
4. B(C 4,C 3) 1.3596 0.698660
5. B(C 5,C 4) 1.3939 0.615914
6. B(C 5,C 0) 1.3811 0.645560
7. B(H 6,C 0) 1.1016 0.345064
8. B(H 7,C 1) 1.0793 0.374580
9. B(H 8,C 2) 1.0960 0.352212
10. B(H 9,C 3) 1.0759 0.379230
11. B(H 10,C 4) 1.0843 0.367776
12. B(H 11,C 5) 1.1000 0.347171
13. A(C 1,C 0,C 5) 117.8866 0.446222
14. A(C 1,C 0,H 6) 120.1764 0.357118
15. A(C 5,C 0,H 6) 121.9370 0.352774
16. A(C 2,C 1,H 7) 116.2771 0.353355
17. A(C 0,C 1,C 2) 122.2538 0.440419
18. A(C 0,C 1,H 7) 121.4691 0.362145
19. A(C 3,C 2,H 8) 121.3254 0.351523
20. A(C 1,C 2,H 8) 120.4865 0.349697
21. A(C 1,C 2,C 3) 118.1881 0.431492
22. A(C 4,C 3,H 9) 122.1190 0.363336
23. A(C 2,C 3,H 9) 117.2633 0.355951
24. A(C 2,C 3,C 4) 120.6177 0.443433
25. A(C 3,C 4,H 10) 120.9102 0.361439
26. A(C 3,C 4,C 5) 119.5028 0.442992
27. A(C 5,C 4,H 10) 119.5871 0.353775
28. A(C 0,C 5,C 4) 121.5511 0.436715
29. A(C 4,C 5,H 11) 120.0807 0.350342
30. A(C 0,C 5,H 11) 118.3681 0.353138
31. D(H 7,C 1,C 0,C 5) -179.9998 0.033859
32. D(H 7,C 1,C 0,H 6) 0.0000 0.033859
33. D(C 2,C 1,C 0,H 6) 179.9996 0.033859
34. D(C 2,C 1,C 0,C 5) -0.0002 0.033859
35. D(H 8,C 2,C 1,C 0) 179.9994 0.024861
36. D(C 3,C 2,C 1,C 0) 0.0002 0.024861
37. D(C 3,C 2,C 1,H 7) 179.9998 0.024861
38. D(H 8,C 2,C 1,H 7) -0.0010 0.024861
39. D(H 9,C 3,C 2,H 8) 0.0010 0.026536
40. D(H 9,C 3,C 2,C 1) -179.9998 0.026536
41. D(C 4,C 3,C 2,H 8) -179.9993 0.026536
42. D(C 4,C 3,C 2,C 1) -0.0000 0.026536
43. D(H 10,C 4,C 3,C 2) -179.9998 0.034368
44. D(C 5,C 4,C 3,H 9) 179.9996 0.034368
45. D(C 5,C 4,C 3,C 2) -0.0001 0.034368
46. D(H 10,C 4,C 3,H 9) -0.0000 0.034368
47. D(H 11,C 5,C 4,H 10) -0.0005 0.026229
48. D(C 0,C 5,C 4,H 10) 179.9998 0.026229
49. D(C 0,C 5,C 4,C 3) 0.0002 0.026229
50. D(H 11,C 5,C 0,H 6) 0.0005 0.028989
51. D(H 11,C 5,C 0,C 1) -179.9997 0.028989
52. D(H 11,C 5,C 4,C 3) 179.9998 0.026229
53. D(C 4,C 5,C 0,H 6) -179.9998 0.028989
54. D(C 4,C 5,C 0,C 1) -0.0000 0.028989
-----------------------------------------------------------------
Number of atoms .... 12
Number of degrees of freedom .... 54
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.034053 0.942913 -0.040226
C 0.270566 1.331211 -0.012664
C 1.324292 0.409114 0.027760
C 1.011018 -0.947536 0.039707
C -0.284423 -1.359327 0.012721
C -1.305412 -0.411205 -0.027247
H -1.835884 1.697643 -0.071760
H 0.548309 2.374097 -0.020903
H 2.364438 0.753955 0.049207
H 1.831680 -1.642609 0.070855
H -0.533757 -2.414488 0.021872
H -2.356774 -0.733769 -0.049322
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.954077 1.781847 -0.076016
1 C 6.0000 0 12.011 0.511296 2.515624 -0.023931
2 C 6.0000 0 12.011 2.502549 0.773113 0.052459
3 C 6.0000 0 12.011 1.910547 -1.790584 0.075035
4 C 6.0000 0 12.011 -0.537482 -2.568756 0.024039
5 C 6.0000 0 12.011 -2.466871 -0.777065 -0.051489
6 H 1.0000 0 1.008 -3.469318 3.208080 -0.135607
7 H 1.0000 0 1.008 1.036154 4.486393 -0.039501
8 H 1.0000 0 1.008 4.468140 1.424768 0.092988
9 H 1.0000 0 1.008 3.461374 -3.104081 0.133897
10 H 1.0000 0 1.008 -1.008655 -4.562721 0.041332
11 H 1.0000 0 1.008 -4.453657 -1.386622 -0.093205
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.361457210422 0.00000000 0.00000000
C 2 1 0 1.400798151148 122.25377236 0.00000000
C 3 2 1 1.392401720907 118.18810180 0.00000000
C 4 3 2 1.359583559903 120.61766779 0.00000000
C 1 2 3 1.381100908423 117.88657744 0.00000000
H 1 2 3 1.101610057424 120.17640661 179.99961085
H 2 1 3 1.079268393017 121.46911299 180.00040315
H 3 2 1 1.096028736122 120.48647603 179.99943088
H 4 3 2 1.075910215342 117.26334914 180.00024509
H 5 4 3 1.084258235052 120.91018356 180.00023512
H 6 1 2 1.099953132986 118.36814814 180.00030423
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.572781270749 0.00000000 0.00000000
C 2 1 0 2.647124874574 122.25377236 0.00000000
C 3 2 1 2.631257920915 118.18810180 0.00000000
C 4 3 2 2.569240584398 120.61766779 0.00000000
C 1 2 3 2.609902480229 117.88657744 0.00000000
H 1 2 3 2.081741314904 120.17640661 179.99961085
H 2 1 3 2.039521687800 121.46911299 180.00040315
H 3 2 1 2.071194146179 120.48647603 179.99943088
H 4 3 2 2.033175651684 117.26334914 180.00024509
H 5 4 3 2.048951122697 120.91018356 180.00023512
H 6 1 2 2.078610181492 118.36814814 180.00030423
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4144
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.20
MB left = 4090.80
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 205.029562104311 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.903e-04
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 ... 55533
Total number of batches ... 875
Average number of points per batch ... 63
Average number of grid points per atom ... 4628
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: 15.2 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 .... 360
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 42
Basis Dimension Dim .... 114
Nuclear Repulsion ENuc .... 205.0295621043 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 = 41.997953307
EX = -32.448305621
EC = -1.371690645
EX+EC = -33.819996266
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 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 7.6 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 -231.6476434704832741 0.00e+00 1.12e-02 4.89e-02 1.19e-01 0.700 0.1
2 -231.7051041486624285 -5.75e-02 8.12e-03 3.06e-02 5.48e-02 0.700 0.1
***Turning on AO-DIIS***
3 -231.7269890313062319 -2.19e-02 3.55e-03 1.18e-02 1.94e-02 0.700 0.1
4 -231.7396164854173435 -1.26e-02 7.03e-03 2.64e-02 8.92e-03 0.000 0.1
5 -231.7675107748012806 -2.79e-02 1.22e-03 5.04e-03 4.54e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -231.7677103996794585 -2.00e-04 5.07e-04 1.72e-03 9.00e-04 0.1
*** Restarting incremental Fock matrix formation ***
7 -231.7677202796955385 -9.88e-06 2.89e-04 1.05e-03 1.75e-04 0.1
8 -231.7677207111217967 -4.31e-07 6.08e-05 2.12e-04 1.32e-04 0.0
9 -231.7677209891008374 -2.78e-07 6.18e-05 2.45e-04 4.24e-05 0.0
10 -231.7677210041460967 -1.50e-08 1.87e-05 1.17e-04 5.40e-05 0.0
11 -231.7677210308506801 -2.67e-08 3.05e-05 1.24e-04 2.18e-05 0.0
12 -231.7677210398023249 -8.95e-09 1.11e-05 4.68e-05 1.19e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -231.76772104319463 Eh -6306.72032 eV
Components:
Nuclear Repulsion : 205.02956210431108 Eh 5579.13802 eV
Electronic Energy : -436.79728314750571 Eh -11885.85834 eV
One Electron Energy: -717.00408615309448 Eh -19510.67309 eV
Two Electron Energy: 280.20680300558877 Eh 7624.81475 eV
Virial components:
Potential Energy : -461.27319147301415 Eh -12551.88167 eV
Kinetic Energy : 229.50547042981952 Eh 6245.16135 eV
Virial Ratio : 2.00985706619166
DFT components:
N(Alpha) : 21.000005204180 electrons
N(Beta) : 21.000005204180 electrons
N(Total) : 42.000010408359 electrons
E(X) : -33.077129678867 Eh
E(C) : -1.384933656631 Eh
E(XC) : -34.462063335498 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.9516e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6846e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1147e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 9.0039e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1884e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5090e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.897385 -269.3215
1 2.0000 -9.897303 -269.3193
2 2.0000 -9.895600 -269.2730
3 2.0000 -9.894913 -269.2543
4 2.0000 -9.893445 -269.2143
5 2.0000 -9.893302 -269.2104
6 2.0000 -0.776221 -21.1221
7 2.0000 -0.673976 -18.3398
8 2.0000 -0.664960 -18.0945
9 2.0000 -0.538399 -14.6506
10 2.0000 -0.535937 -14.5836
11 2.0000 -0.471902 -12.8411
12 2.0000 -0.401660 -10.9297
13 2.0000 -0.399677 -10.8758
14 2.0000 -0.377152 -10.2628
15 2.0000 -0.368029 -10.0146
16 2.0000 -0.333816 -9.0836
17 2.0000 -0.301451 -8.2029
18 2.0000 -0.293611 -7.9896
19 2.0000 -0.234494 -6.3809
20 2.0000 -0.226436 -6.1616
21 0.0000 -0.037600 -1.0231
22 0.0000 -0.030287 -0.8241
23 0.0000 0.036171 0.9842
24 0.0000 0.078114 2.1256
25 0.0000 0.080035 2.1779
26 0.0000 0.114304 3.1104
27 0.0000 0.119052 3.2396
28 0.0000 0.119552 3.2532
29 0.0000 0.141293 3.8448
30 0.0000 0.253158 6.8888
31 0.0000 0.260090 7.0774
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.029905
1 C : 0.000758
2 C : 0.007997
3 C : 0.011784
4 C : 0.036390
5 C : -0.007546
6 H : -0.008058
7 H : -0.018673
8 H : -0.009424
9 H : -0.019702
10 H : -0.015305
11 H : -0.008126
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.160850 s : 3.160850
pz : 0.988429 p : 2.774866
px : 0.891092
py : 0.895345
dz2 : 0.002182 d : 0.034378
dxz : 0.004507
dyz : 0.004594
dx2y2 : 0.010306
dxy : 0.012788
1 C s : 3.156597 s : 3.156597
pz : 0.982672 p : 2.808674
px : 0.954016
py : 0.871986
dz2 : 0.002202 d : 0.033972
dxz : 0.006667
dyz : 0.002243
dx2y2 : 0.012122
dxy : 0.010737
2 C s : 3.166922 s : 3.166922
pz : 0.988644 p : 2.792700
px : 0.838522
py : 0.965534
dz2 : 0.002182 d : 0.032381
dxz : 0.002564
dyz : 0.005662
dx2y2 : 0.011336
dxy : 0.010636
3 C s : 3.159386 s : 3.159386
pz : 0.982537 p : 2.794428
px : 0.885959
py : 0.925932
dz2 : 0.002183 d : 0.034402
dxz : 0.004580
dyz : 0.004519
dx2y2 : 0.009987
dxy : 0.013132
4 C s : 3.157069 s : 3.157069
pz : 0.990897 p : 2.772565
px : 0.956420
py : 0.825249
dz2 : 0.002187 d : 0.033976
dxz : 0.006449
dyz : 0.002452
dx2y2 : 0.012237
dxy : 0.010651
5 C s : 3.164810 s : 3.164810
pz : 0.983232 p : 2.809495
px : 0.869350
py : 0.956913
dz2 : 0.002213 d : 0.033241
dxz : 0.002540
dyz : 0.006208
dx2y2 : 0.011742
dxy : 0.010538
6 H s : 0.985645 s : 0.985645
pz : 0.004835 p : 0.022413
px : 0.009200
py : 0.008379
7 H s : 0.995160 s : 0.995160
pz : 0.005155 p : 0.023513
px : 0.004694
py : 0.013665
8 H s : 0.986913 s : 0.986913
pz : 0.005021 p : 0.022511
px : 0.012997
py : 0.004494
9 H s : 0.996031 s : 0.996031
pz : 0.005172 p : 0.023670
px : 0.010045
py : 0.008453
10 H s : 0.992063 s : 0.992063
pz : 0.005135 p : 0.023242
px : 0.004371
py : 0.013736
11 H s : 0.985646 s : 0.985646
pz : 0.004904 p : 0.022480
px : 0.012993
py : 0.004583
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.035758
1 C : -0.027009
2 C : -0.029079
3 C : -0.027131
4 C : -0.031629
5 C : -0.024954
6 H : 0.034094
7 H : 0.025250
8 H : 0.030691
9 H : 0.026025
10 H : 0.029925
11 H : 0.029574
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.855539 s : 2.855539
pz : 0.969333 p : 3.086011
px : 1.059947
py : 1.056730
dz2 : 0.006100 d : 0.094209
dxz : 0.009240
dyz : 0.009631
dx2y2 : 0.031967
dxy : 0.037271
1 C s : 2.854554 s : 2.854554
pz : 0.963291 p : 3.079277
px : 1.074373
py : 1.041612
dz2 : 0.006063 d : 0.093178
dxz : 0.014628
dyz : 0.003983
dx2y2 : 0.035407
dxy : 0.033096
2 C s : 2.866017 s : 2.866017
pz : 0.971600 p : 3.075565
px : 1.038062
py : 1.065903
dz2 : 0.005755 d : 0.087496
dxz : 0.004648
dyz : 0.012233
dx2y2 : 0.032960
dxy : 0.031901
3 C s : 2.851491 s : 2.851491
pz : 0.962256 p : 3.081043
px : 1.059155
py : 1.059632
dz2 : 0.006117 d : 0.094598
dxz : 0.009546
dyz : 0.009481
dx2y2 : 0.031234
dxy : 0.038220
4 C s : 2.852871 s : 2.852871
pz : 0.971705 p : 3.085354
px : 1.074465
py : 1.039183
dz2 : 0.006079 d : 0.093404
dxz : 0.014176
dyz : 0.004337
dx2y2 : 0.035739
dxy : 0.033074
5 C s : 2.862036 s : 2.862036
pz : 0.965748 p : 3.072663
px : 1.037598
py : 1.069317
dz2 : 0.005864 d : 0.090255
dxz : 0.004578
dyz : 0.013450
dx2y2 : 0.034613
dxy : 0.031750
6 H s : 0.900502 s : 0.900502
pz : 0.013667 p : 0.065403
px : 0.026750
py : 0.024986
7 H s : 0.905120 s : 0.905120
pz : 0.015028 p : 0.069629
px : 0.014390
py : 0.040212
8 H s : 0.902410 s : 0.902410
pz : 0.014285 p : 0.066899
px : 0.038323
py : 0.014291
9 H s : 0.903867 s : 0.903867
pz : 0.015090 p : 0.070108
px : 0.029713
py : 0.025305
10 H s : 0.901555 s : 0.901555
pz : 0.014810 p : 0.068520
px : 0.013455
py : 0.040255
11 H s : 0.904373 s : 0.904373
pz : 0.013984 p : 0.066053
px : 0.038282
py : 0.013787
*****************************
* 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 C 5.9701 6.0000 0.0299 3.8178 3.8178 -0.0000
1 C 5.9992 6.0000 0.0008 3.8780 3.8780 -0.0000
2 C 5.9920 6.0000 0.0080 3.8511 3.8511 -0.0000
3 C 5.9882 6.0000 0.0118 3.8554 3.8554 -0.0000
4 C 5.9636 6.0000 0.0364 3.8177 3.8177 -0.0000
5 C 6.0075 6.0000 -0.0075 3.8590 3.8590 -0.0000
6 H 1.0081 1.0000 -0.0081 0.9771 0.9771 0.0000
7 H 1.0187 1.0000 -0.0187 0.9770 0.9770 -0.0000
8 H 1.0094 1.0000 -0.0094 0.9765 0.9765 -0.0000
9 H 1.0197 1.0000 -0.0197 0.9773 0.9773 -0.0000
10 H 1.0153 1.0000 -0.0153 0.9777 0.9777 -0.0000
11 H 1.0081 1.0000 -0.0081 0.9774 0.9774 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.3930 B( 0-C , 5-C ) : 1.3845 B( 0-C , 6-H ) : 0.9840
B( 1-C , 2-C ) : 1.3964 B( 1-C , 7-H ) : 0.9793 B( 2-C , 3-C ) : 1.3860
B( 2-C , 8-H ) : 0.9802 B( 3-C , 4-C ) : 1.3907 B( 3-C , 9-H ) : 0.9845
B( 4-C , 5-C ) : 1.3796 B( 4-C , 10-H ) : 0.9874 B( 5-C , 11-H ) : 0.9761
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.076 sec
Sum of individual times .... 1.020 sec ( 94.8%)
SCF preparation .... 0.394 sec ( 36.6%)
Fock matrix formation .... 0.534 sec ( 49.6%)
Startup .... 0.002 sec ( 0.4% of F)
Split-RI-J .... 0.139 sec ( 26.1% of F)
XC integration .... 0.389 sec ( 72.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.104 sec ( 26.8% of XC)
Density eval. .... 0.051 sec ( 13.0% of XC)
XC-Functional eval. .... 0.023 sec ( 5.8% of XC)
XC-Potential eval. .... 0.074 sec ( 18.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.012 sec ( 1.1%)
Total Energy calculation .... 0.007 sec ( 0.7%)
Population analysis .... 0.006 sec ( 0.6%)
Orbital Transformation .... 0.007 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.034 sec ( 3.1%)
SOSCF solution .... 0.027 sec ( 2.5%)
Finished LeanSCF after 1.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.010831845
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.778552888275
------------------------- --------------------
************************************************************
* 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 C : -0.000191543 0.000175850 -0.000007469
2 C : 0.000048390 0.000241509 -0.000002315
3 C : 0.000243100 0.000075193 0.000005094
4 C : 0.000184296 -0.000172707 0.000007238
5 C : -0.000051419 -0.000248580 0.000002342
6 C : -0.000235130 -0.000073198 -0.000004921
7 H : -0.000078614 0.000073174 -0.000003080
8 H : 0.000023647 0.000104585 -0.000000934
9 H : 0.000103522 0.000032981 0.000002155
10 H : 0.000079252 -0.000071452 0.000003071
11 H : -0.000022712 -0.000105605 0.000000973
12 H : -0.000102789 -0.000031750 -0.000002155
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 ... 0.0006719878
RMS gradient ... 0.0001119980
MAX gradient ... 0.0002485798
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.023789323 -0.005011899 0.000682150
2 C : -0.040253184 -0.012622792 -0.000834628
3 C : 0.006158106 -0.004813804 0.000223281
4 C : -0.032658217 -0.011999672 -0.000659270
5 C : 0.028765783 0.006965320 0.000620841
6 C : 0.023846670 0.013592931 0.000417933
7 H : 0.000858618 0.002132154 -0.000009830
8 H : -0.000243841 -0.016953550 0.000242733
9 H : -0.002326638 -0.000495814 -0.000052552
10 H : -0.011240158 0.015287998 -0.000510454
11 H : 0.002485689 0.011066155 -0.000098770
12 H : 0.000817851 0.002852973 -0.000021435
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000262668 0.0000356368 0.0002586103
Norm of the Cartesian gradient ... 0.0779117642
RMS gradient ... 0.0129852940
MAX gradient ... 0.0402531844
-------
TIMINGS
-------
Total SCF gradient time .... 0.271 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 4.2%)
RI-J Coulomb gradient .... 0.072 sec ( 26.7%)
XC gradient .... 0.153 sec ( 56.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.778552888 Eh
Current gradient norm .... 0.077911764 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 .... 0.991467423
Lowest eigenvalues of augmented Hessian:
-0.009695804 0.025677627 0.026469908 0.027468622 0.029162689
Length of the computed step .... 0.131476535
The final length of the internal step .... 0.131476535
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0178916902
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0310220555 RMS(Int)= 2.0944625102
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0103896518 0.0001000000 NO
MAX gradient 0.0435831324 0.0003000000 NO
RMS step 0.0178916902 0.0020000000 NO
MAX step 0.0615025364 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0325 Max(Angles) 1.20
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,C 0) 1.3615 -0.042671 0.0321 1.3936
2. B(C 2,C 1) 1.4008 -0.006357 0.0053 1.4061
3. B(C 3,C 2) 1.3924 -0.015627 0.0129 1.4053
4. B(C 4,C 3) 1.3596 -0.043583 0.0325 1.3921
5. B(C 5,C 4) 1.3939 -0.010729 0.0093 1.4032
6. B(C 5,C 0) 1.3811 -0.023594 0.0193 1.4004
7. B(H 6,C 0) 1.1016 0.000836 -0.0012 1.1004
8. B(H 7,C 1) 1.0793 -0.016446 0.0226 1.1019
9. B(H 8,C 2) 1.0960 -0.002365 0.0035 1.0995
10. B(H 9,C 3) 1.0759 -0.018465 0.0251 1.1010
11. B(H 10,C 4) 1.0843 -0.011342 0.0159 1.1002
12. B(H 11,C 5) 1.1000 -0.001618 0.0024 1.1024
13. A(C 1,C 0,C 5) 117.89 -0.007612 1.06 118.95
14. A(C 1,C 0,H 6) 120.18 0.001570 -0.18 120.00
15. A(C 5,C 0,H 6) 121.94 0.006042 -0.89 121.05
16. A(C 2,C 1,H 7) 116.28 -0.008053 1.20 117.48
17. A(C 0,C 1,C 2) 122.25 0.007671 -1.07 121.18
18. A(C 0,C 1,H 7) 121.47 0.000382 -0.13 121.34
19. A(C 3,C 2,H 8) 121.33 0.003422 -0.44 120.88
20. A(C 1,C 2,H 8) 120.49 0.002894 -0.36 120.12
21. A(C 1,C 2,C 3) 118.19 -0.006316 0.81 118.99
22. A(C 4,C 3,H 9) 122.12 0.003862 -0.59 121.53
23. A(C 2,C 3,H 9) 117.26 -0.005073 0.80 118.06
24. A(C 2,C 3,C 4) 120.62 0.001211 -0.20 120.41
25. A(C 3,C 4,H 10) 120.91 0.000873 -0.13 120.78
26. A(C 3,C 4,C 5) 119.50 -0.001474 0.23 119.73
27. A(C 5,C 4,H 10) 119.59 0.000601 -0.09 119.49
28. A(C 0,C 5,C 4) 121.55 0.006520 -0.82 120.73
29. A(C 4,C 5,H 11) 120.08 -0.000667 0.00 120.08
30. A(C 0,C 5,H 11) 118.37 -0.005854 0.82 119.19
31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00
32. D(H 7,C 1,C 0,H 6) 0.00 0.000000 -0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 180.00 0.000002 -0.00 180.00
34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 0.000001 -0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.00 0.000002 -0.00 -0.00
39. D(H 9,C 3,C 2,H 8) 0.00 0.000001 -0.00 -0.00
40. D(H 9,C 3,C 2,C 1) -180.00 0.000002 -0.00 -180.00
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00
43. D(H 10,C 4,C 3,C 2) -180.00 0.000001 -0.00 -180.00
44. D(C 5,C 4,C 3,H 9) 180.00 -0.000003 0.00 180.00
45. D(C 5,C 4,C 3,C 2) -0.00 -0.000002 0.00 0.00
46. D(H 10,C 4,C 3,H 9) -0.00 -0.000000 0.00 0.00
47. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 0.00
48. D(C 0,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00
49. D(C 0,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00
51. D(H 11,C 5,C 0,C 1) -180.00 0.000000 -0.00 -180.00
52. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00
53. D(C 4,C 5,C 0,H 6) -180.00 -0.000003 0.00 -180.00
54. D(C 4,C 5,C 0,C 1) -0.00 -0.000002 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.693 %)
Internal coordinates : 0.000 s ( 0.628 %)
B/P matrices and projection : 0.000 s ( 6.948 %)
Hessian update/contruction : 0.000 s ( 3.550 %)
Making the step : 0.000 s ( 6.580 %)
Converting the step to Cartesian: 0.000 s ( 0.996 %)
Storing new data : 0.000 s ( 0.671 %)
Checking convergence : 0.000 s ( 0.476 %)
Final printing : 0.004 s (79.459 %)
Total time : 0.005 s
Time for energy+gradient : 4.143 s
Time for complete geometry iter : 4.823 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.042623 0.947959 -0.040531
C 0.289393 1.356568 -0.012568
C 1.337475 0.420069 0.027942
C 1.026391 -0.950353 0.040153
C -0.299977 -1.372268 0.012539
C -1.331758 -0.422165 -0.027779
H -1.847506 1.697604 -0.072040
H 0.561669 2.424280 -0.021292
H 2.382286 0.761793 0.049544
H 1.858953 -1.670150 0.071936
H -0.550237 -2.443543 0.021887
H -2.384066 -0.749797 -0.049791
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.970271 1.791383 -0.076592
1 C 6.0000 0 12.011 0.546873 2.563542 -0.023751
2 C 6.0000 0 12.011 2.527462 0.793816 0.052803
3 C 6.0000 0 12.011 1.939599 -1.795907 0.075877
4 C 6.0000 0 12.011 -0.566875 -2.593210 0.023695
5 C 6.0000 0 12.011 -2.516657 -0.797777 -0.052494
6 H 1.0000 0 1.008 -3.491281 3.208007 -0.136137
7 H 1.0000 0 1.008 1.061400 4.581225 -0.040235
8 H 1.0000 0 1.008 4.501869 1.439581 0.093624
9 H 1.0000 0 1.008 3.512911 -3.156126 0.135940
10 H 1.0000 0 1.008 -1.039798 -4.617626 0.041361
11 H 1.0000 0 1.008 -4.505232 -1.416911 -0.094091
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.393559415381 0.00000000 0.00000000
C 2 1 0 1.406110785829 121.18154922 0.00000000
C 3 2 1 1.405339884397 118.99458387 0.00000000
C 4 3 2 1.392130764476 120.41573429 0.00000000
C 1 2 3 1.400358145417 118.95043477 0.00000000
H 1 2 3 1.100362812707 119.99899223 179.99709026
H 2 1 3 1.101916359888 121.34114385 180.00249011
H 3 2 1 1.099486977911 120.12413491 179.99884888
H 4 3 2 1.101034028830 118.05835600 179.99755632
H 5 4 3 1.100157882561 120.77558887 179.99902202
H 6 1 2 1.102352229286 119.19030198 179.99956566
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.633445646418 0.00000000 0.00000000
C 2 1 0 2.657164299170 121.18154922 0.00000000
C 3 2 1 2.655707506587 118.99458387 0.00000000
C 4 3 2 2.630745887467 120.41573429 0.00000000
C 1 2 3 2.646293384245 118.95043477 0.00000000
H 1 2 3 2.079384363968 119.99899223 179.99709026
H 2 1 3 2.082320142675 121.34114385 180.00249011
H 3 2 1 2.077729276064 120.12413491 179.99884888
H 4 3 2 2.080652778617 118.05835600 179.99755632
H 5 4 3 2.078997102116 120.77558887 179.99902202
H 6 1 2 2.083143816469 119.19030198 179.99956566
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4140
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 202.375906339608 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.269e-04
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 ... 55572
Total number of batches ... 874
Average number of points per batch ... 63
Average number of grid points per atom ... 4631
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: 15.3 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: 7.7 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 -231.7726018063643778 0.00e+00 2.58e-03 1.40e-02 9.32e-03 0.700 0.1
2 -231.7729002761715265 -2.98e-04 2.18e-03 1.20e-02 6.09e-03 0.700 0.1
***Turning on AO-DIIS***
3 -231.7730918583559401 -1.92e-04 1.58e-03 8.73e-03 3.65e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -231.7732203128002766 -1.28e-04 3.82e-03 2.09e-02 2.75e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -231.7735156207183422 -2.95e-04 2.94e-04 1.29e-03 3.31e-04 0.1
6 -231.7735123520573097 3.27e-06 1.56e-04 7.29e-04 5.08e-04 0.1
7 -231.7735176833411970 -5.33e-06 6.54e-05 4.02e-04 6.02e-05 0.1
8 -231.7735173485496603 3.35e-07 4.47e-05 2.32e-04 1.29e-04 0.1
9 -231.7735177790656280 -4.31e-07 1.80e-05 1.18e-04 2.08e-05 0.1
10 -231.7735177479387971 3.11e-08 1.22e-05 7.43e-05 4.18e-05 0.0
11 -231.7735177887320219 -4.08e-08 7.78e-07 3.49e-06 7.81e-07 0.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -231.77351778503038 Eh -6306.87805 eV
Components:
Nuclear Repulsion : 202.37590633960838 Eh 5506.92838 eV
Electronic Energy : -434.14942412463876 Eh -11813.80643 eV
One Electron Energy: -711.77859221305846 Eh -19368.48017 eV
Two Electron Energy: 277.62916808841970 Eh 7554.67374 eV
Virial components:
Potential Energy : -460.91589602202913 Eh -12542.15916 eV
Kinetic Energy : 229.14237823699875 Eh 6235.28111 eV
Virial Ratio : 2.01148255319804
DFT components:
N(Alpha) : 20.999999986960 electrons
N(Beta) : 20.999999986960 electrons
N(Total) : 41.999999973921 electrons
E(X) : -32.994773915450 Eh
E(C) : -1.379606201361 Eh
E(XC) : -34.374380116810 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.0793e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4917e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.7846e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7516e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.8105e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.0510e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010741281
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784259065960
------------------------- --------------------
************************************************************
* 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 C : -0.000193989 0.000176669 -0.000007545
2 C : 0.000054006 0.000251125 -0.000002315
3 C : 0.000249010 0.000078352 0.000005199
4 C : 0.000190702 -0.000175724 0.000007447
5 C : -0.000055628 -0.000254028 0.000002317
6 C : -0.000245655 -0.000077626 -0.000005126
7 H : -0.000078783 0.000072535 -0.000003075
8 H : 0.000024039 0.000104129 -0.000000917
9 H : 0.000102173 0.000032687 0.000002125
10 H : 0.000079450 -0.000071396 0.000003075
11 H : -0.000023369 -0.000104734 0.000000944
12 H : -0.000101955 -0.000031988 -0.000002131
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 ... 0.0006878650
RMS gradient ... 0.0001146442
MAX gradient ... 0.0002540282
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002350658 0.000840086 0.000048584
2 C : -0.015017724 -0.007608247 -0.000266163
3 C : 0.008049939 0.001435652 0.000180675
4 C : -0.014846659 -0.003447131 -0.000329496
5 C : 0.008237116 0.002254304 0.000172487
6 C : 0.007420926 0.001995967 0.000163355
7 H : 0.000829021 0.000803867 0.000010591
8 H : 0.003315614 -0.000910615 0.000098793
9 H : -0.000537986 0.000427956 -0.000020798
10 H : 0.001794020 0.002705834 0.000004889
11 H : -0.000724587 0.000588832 -0.000027882
12 H : -0.000870339 0.000913496 -0.000035035
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000291024 0.0000343125 0.0002801595
Norm of the Cartesian gradient ... 0.0273444491
RMS gradient ... 0.0045574082
MAX gradient ... 0.0150177237
-------
TIMINGS
-------
Total SCF gradient time .... 0.273 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.010 sec ( 3.6%)
RI-J Coulomb gradient .... 0.071 sec ( 26.0%)
XC gradient .... 0.153 sec ( 56.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.784259066 Eh
Current gradient norm .... 0.027344449 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 .... 0.998894325
Lowest eigenvalues of augmented Hessian:
-0.000810939 0.025677627 0.026469908 0.027468622 0.029162689
Length of the computed step .... 0.047064039
The final length of the internal step .... 0.047064039
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0064046046
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0083197759 RMS(Int)= 0.0064035913
done
Storing new coordinates .... done
The predicted energy change is .... -0.000406368
Previously predicted energy change .... -0.004931703
Actually observed energy change .... -0.005706178
Ratio of predicted to observed change .... 1.157039964
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0057061777 0.0000050000 NO
RMS gradient 0.0024268853 0.0001000000 NO
MAX gradient 0.0095881458 0.0003000000 NO
RMS step 0.0064046046 0.0020000000 NO
MAX step 0.0190426200 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0101 Max(Angles) 1.09
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,C 0) 1.3936 -0.009067 0.0096 1.4032
2. B(C 2,C 1) 1.4061 0.000206 -0.0002 1.4060
3. B(C 3,C 2) 1.4053 -0.001035 0.0014 1.4068
4. B(C 4,C 3) 1.3921 -0.009588 0.0101 1.4022
5. B(C 5,C 4) 1.4032 -0.001363 0.0018 1.4050
6. B(C 5,C 0) 1.4004 -0.004014 0.0048 1.4052
7. B(H 6,C 0) 1.1004 -0.000059 0.0001 1.1004
8. B(H 7,C 1) 1.1019 -0.000064 0.0008 1.1027
9. B(H 8,C 2) 1.0995 -0.000379 0.0008 1.1003
10. B(H 9,C 3) 1.1010 -0.000412 0.0015 1.1025
11. B(H 10,C 4) 1.1002 -0.000409 0.0012 1.1014
12. B(H 11,C 5) 1.1024 0.000560 -0.0010 1.1014
13. A(C 1,C 0,C 5) 118.95 -0.003209 0.60 119.55
14. A(C 1,C 0,H 6) 120.00 0.000398 -0.05 119.95
15. A(C 5,C 0,H 6) 121.05 0.002811 -0.55 120.50
16. A(C 2,C 1,H 7) 117.48 -0.005488 1.09 118.57
17. A(C 0,C 1,C 2) 121.18 0.003799 -0.71 120.48
18. A(C 0,C 1,H 7) 121.34 0.001689 -0.38 120.96
19. A(C 3,C 2,H 8) 120.88 0.002351 -0.43 120.46
20. A(C 1,C 2,H 8) 120.12 0.001174 -0.19 119.94
21. A(C 1,C 2,C 3) 118.99 -0.003524 0.61 119.61
22. A(C 4,C 3,H 9) 121.53 0.002706 -0.56 120.97
23. A(C 2,C 3,H 9) 118.06 -0.003979 0.80 118.86
24. A(C 2,C 3,C 4) 120.42 0.001273 -0.24 120.17
25. A(C 3,C 4,H 10) 120.78 0.001268 -0.25 120.52
26. A(C 3,C 4,C 5) 119.73 -0.000774 0.15 119.89
27. A(C 5,C 4,H 10) 119.49 -0.000494 0.10 119.59
28. A(C 0,C 5,C 4) 120.73 0.002436 -0.42 120.31
29. A(C 4,C 5,H 11) 120.08 -0.000032 -0.04 120.04
30. A(C 0,C 5,H 11) 119.19 -0.002404 0.46 119.65
31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00
32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 180.00 0.000001 -0.00 179.99
34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 -0.000001 0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 -0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.00 0.000001 -0.00 -0.01
39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00
40. D(H 9,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00
43. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00
44. D(C 5,C 4,C 3,H 9) -180.00 -0.000001 0.00 -179.99
45. D(C 5,C 4,C 3,C 2) 0.00 -0.000001 0.00 0.00
46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00
47. D(H 11,C 5,C 4,H 10) 0.00 -0.000001 0.00 0.01
48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00
51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00
52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00
53. D(C 4,C 5,C 0,H 6) -180.00 -0.000001 0.00 -179.99
54. D(C 4,C 5,C 0,C 1) 0.00 -0.000001 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.435 %)
Internal coordinates : 0.000 s ( 0.395 %)
B/P matrices and projection : 0.002 s (31.365 %)
Hessian update/contruction : 0.000 s ( 3.358 %)
Making the step : 0.000 s ( 3.575 %)
Converting the step to Cartesian: 0.000 s ( 0.474 %)
Storing new data : 0.000 s ( 0.375 %)
Checking convergence : 0.000 s ( 0.375 %)
Final printing : 0.003 s (59.648 %)
Total time : 0.005 s
Time for energy+gradient : 3.917 s
Time for complete geometry iter : 4.611 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.041030 0.948557 -0.040504
C 0.298150 1.366618 -0.012509
C 1.339226 0.422543 0.027961
C 1.032459 -0.950312 0.040314
C -0.303874 -1.374130 0.012478
C -1.338714 -0.424644 -0.027926
H -1.849074 1.694906 -0.072029
H 0.558151 2.438190 -0.021592
H 2.386185 0.760258 0.049675
H 1.858404 -1.679905 0.072052
H -0.550631 -2.447447 0.021931
H -2.389250 -0.754636 -0.049851
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.967262 1.792513 -0.076542
1 C 6.0000 0 12.011 0.563422 2.582533 -0.023639
2 C 6.0000 0 12.011 2.530770 0.798491 0.052839
3 C 6.0000 0 12.011 1.951064 -1.795829 0.076182
4 C 6.0000 0 12.011 -0.574239 -2.596729 0.023580
5 C 6.0000 0 12.011 -2.529803 -0.802460 -0.052773
6 H 1.0000 0 1.008 -3.494244 3.202908 -0.136114
7 H 1.0000 0 1.008 1.054752 4.607511 -0.040802
8 H 1.0000 0 1.008 4.509236 1.436680 0.093872
9 H 1.0000 0 1.008 3.511874 -3.174560 0.136159
10 H 1.0000 0 1.008 -1.040542 -4.625005 0.041444
11 H 1.0000 0 1.008 -4.515029 -1.426056 -0.094205
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.403196932982 0.00000000 0.00000000
C 2 1 0 1.405970486473 120.47781447 0.00000000
C 3 2 1 1.406765899509 119.60854179 0.00000000
C 4 3 2 1.402205776014 120.17293313 0.00000000
C 5 4 3 1.405008817185 119.88423086 0.00000000
H 1 2 3 1.100438638856 119.95347792 179.99472760
H 2 1 3 1.102701228344 120.95655164 180.00497789
H 3 2 1 1.100294019662 119.93690381 179.99927830
H 4 3 2 1.102496584271 118.86184840 179.99502931
H 5 4 3 1.101358109618 120.52455331 179.99836340
H 6 5 4 1.101363633518 120.04219398 180.00027057
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.651657915294 0.00000000 0.00000000
C 2 1 0 2.656899171809 120.47781447 0.00000000
C 3 2 1 2.658402284611 119.60854179 0.00000000
C 4 3 2 2.649784900069 120.17293313 0.00000000
C 5 4 3 2.655081880225 119.88423086 0.00000000
H 1 2 3 2.079527654623 119.95347792 179.99472760
H 2 1 3 2.083803329108 120.95655164 180.00497789
H 3 2 1 2.079254363953 119.93690381 179.99927830
H 4 3 2 2.083416607856 118.86184840 179.99502931
H 5 4 3 2.081265202551 120.52455331 179.99836340
H 6 5 4 2.081275641209 120.04219398 180.00027057
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4139
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.791346092880 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.366e-04
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 ... 55596
Total number of batches ... 874
Average number of points per batch ... 63
Average number of grid points per atom ... 4633
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: 15.3 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: 7.7 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 -231.7739495507466927 0.00e+00 2.25e-03 1.14e-02 3.82e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -231.7740407039764250 -9.12e-05 6.36e-04 3.18e-03 6.70e-04 0.0
3 -231.7740292365209029 1.15e-05 3.29e-04 1.84e-03 1.01e-03 0.0
4 -231.7740512221021731 -2.20e-05 1.99e-04 7.80e-04 2.80e-04 0.0
5 -231.7740484925361670 2.73e-06 1.26e-04 7.14e-04 4.52e-04 0.0
6 -231.7740522144879378 -3.72e-06 4.16e-05 2.80e-04 5.46e-05 0.0
7 -231.7740521201442903 9.43e-08 2.63e-05 1.66e-04 7.39e-05 0.0
8 -231.7740522711058020 -1.51e-07 2.26e-06 8.78e-06 1.76e-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 : -231.77405227164314 Eh -6306.89260 eV
Components:
Nuclear Repulsion : 201.79134609288002 Eh 5491.02169 eV
Electronic Energy : -433.56539836452316 Eh -11797.91428 eV
One Electron Energy: -710.62392363277809 Eh -19337.06004 eV
Two Electron Energy: 277.05852526825493 Eh 7539.14576 eV
Virial components:
Potential Energy : -460.84725027810725 Eh -12540.29122 eV
Kinetic Energy : 229.07319800646411 Eh 6233.39862 eV
Virial Ratio : 2.01179035473675
DFT components:
N(Alpha) : 20.999998928977 electrons
N(Beta) : 20.999998928977 electrons
N(Total) : 41.999997857955 electrons
E(X) : -32.979383061444 Eh
E(C) : -1.378497716220 Eh
E(XC) : -34.357880777664 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5096e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.7780e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2555e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2813e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7594e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1278e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010721238
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784773510080
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000193802 0.000176680 -0.000007541
2 C : 0.000055889 0.000254164 -0.000002313
3 C : 0.000249763 0.000078922 0.000005212
4 C : 0.000192392 -0.000176415 0.000007501
5 C : -0.000056638 -0.000255305 0.000002311
6 C : -0.000248443 -0.000078756 -0.000005181
7 H : -0.000078853 0.000072325 -0.000003073
8 H : 0.000023832 0.000104112 -0.000000923
9 H : 0.000101802 0.000032459 0.000002119
10 H : 0.000079279 -0.000071627 0.000003074
11 H : -0.000023429 -0.000104426 0.000000938
12 H : -0.000101792 -0.000032134 -0.000002125
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 ... 0.0006915948
RMS gradient ... 0.0001152658
MAX gradient ... 0.0002553045
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001595422 0.001187151 -0.000056354
2 C : -0.004919242 -0.002107339 -0.000093085
3 C : 0.004977150 0.001704787 0.000100842
4 C : -0.005228472 -0.001952038 -0.000106126
5 C : 0.001946449 -0.000133761 0.000050426
6 C : 0.001398593 -0.000909142 0.000049453
7 H : 0.000521674 0.000302175 0.000011201
8 H : 0.002378263 0.000314365 0.000057672
9 H : -0.000305567 0.000396632 -0.000014567
10 H : 0.001930375 0.000951706 0.000032878
11 H : -0.000820347 -0.000143328 -0.000020273
12 H : -0.000283453 0.000388793 -0.000012067
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000309044 0.0000344222 0.0002770837
Norm of the Cartesian gradient ... 0.0104870942
RMS gradient ... 0.0017478490
MAX gradient ... 0.0052284720
-------
TIMINGS
-------
Total SCF gradient time .... 0.279 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.015 sec ( 5.4%)
RI-J Coulomb gradient .... 0.083 sec ( 29.6%)
XC gradient .... 0.149 sec ( 53.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.784773510 Eh
Current gradient norm .... 0.010487094 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 .... 0.999594205
Lowest eigenvalues of augmented Hessian:
-0.000171541 0.025677627 0.026469907 0.027468622 0.029162687
Length of the computed step .... 0.028497076
The final length of the internal step .... 0.028497076
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0038779608
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0047666684 RMS(Int)= 0.0038783929
done
Storing new coordinates .... done
The predicted energy change is .... -0.000085840
Previously predicted energy change .... -0.000406368
Actually observed energy change .... -0.000514444
Ratio of predicted to observed change .... 1.265956674
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005144441 0.0000050000 NO
RMS gradient 0.0008511950 0.0001000000 NO
MAX gradient 0.0031084250 0.0003000000 NO
RMS step 0.0038779608 0.0020000000 NO
MAX step 0.0146771680 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0030 Max(Angles) 0.84
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,C 0) 1.4032 -0.000459 0.0025 1.4057
2. B(C 2,C 1) 1.4060 0.000824 -0.0009 1.4051
3. B(C 3,C 2) 1.4068 0.001375 -0.0011 1.4056
4. B(C 4,C 3) 1.4022 -0.000861 0.0030 1.4052
5. B(C 5,C 4) 1.4050 0.000476 -0.0001 1.4049
6. B(C 5,C 0) 1.4052 0.000620 0.0004 1.4056
7. B(H 6,C 0) 1.1004 -0.000178 0.0004 1.1008
8. B(H 7,C 1) 1.1027 0.000866 -0.0010 1.1017
9. B(H 8,C 2) 1.1003 -0.000169 0.0005 1.1008
10. B(H 9,C 3) 1.1025 0.000817 -0.0008 1.1017
11. B(H 10,C 4) 1.1014 0.000323 -0.0001 1.1013
12. B(H 11,C 5) 1.1014 0.000154 -0.0004 1.1010
13. A(C 1,C 0,C 5) 119.55 -0.001222 0.34 119.89
14. A(C 1,C 0,H 6) 119.95 0.000005 0.01 119.96
15. A(C 5,C 0,H 6) 120.50 0.001218 -0.35 120.15
16. A(C 2,C 1,H 7) 118.57 -0.003108 0.84 119.41
17. A(C 0,C 1,C 2) 120.48 0.001538 -0.42 120.06
18. A(C 0,C 1,H 7) 120.96 0.001571 -0.42 120.54
19. A(C 3,C 2,H 8) 120.45 0.001224 -0.32 120.14
20. A(C 1,C 2,H 8) 119.94 0.000260 -0.07 119.87
21. A(C 1,C 2,C 3) 119.61 -0.001484 0.38 119.99
22. A(C 4,C 3,H 9) 120.97 0.001705 -0.47 120.49
23. A(C 2,C 3,H 9) 118.86 -0.002428 0.65 119.51
24. A(C 2,C 3,C 4) 120.17 0.000722 -0.18 119.99
25. A(C 3,C 4,H 10) 120.52 0.000970 -0.25 120.28
26. A(C 3,C 4,C 5) 119.88 -0.000327 0.09 119.98
27. A(C 5,C 4,H 10) 119.59 -0.000643 0.15 119.75
28. A(C 0,C 5,C 4) 120.31 0.000773 -0.21 120.09
29. A(C 4,C 5,H 11) 120.04 0.000096 -0.04 120.00
30. A(C 0,C 5,H 11) 119.65 -0.000869 0.26 119.91
31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 0.00 -180.00
32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99
34. D(C 2,C 1,C 0,C 5) -0.00 0.000000 -0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.01 0.000000 -0.00 -0.01
39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00
40. D(H 9,C 3,C 2,C 1) 180.00 0.000000 -0.00 179.99
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00
43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 -0.00 180.00
44. D(C 5,C 4,C 3,H 9) -179.99 -0.000000 0.00 -179.99
45. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00
46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00
47. D(H 11,C 5,C 4,H 10) 0.01 -0.000000 0.00 0.01
48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00
51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00
52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00
53. D(C 4,C 5,C 0,H 6) -179.99 -0.000000 0.00 -179.99
54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.462 %)
Internal coordinates : 0.000 s ( 0.396 %)
B/P matrices and projection : 0.000 s ( 5.347 %)
Hessian update/contruction : 0.000 s ( 3.300 %)
Making the step : 0.000 s ( 4.246 %)
Converting the step to Cartesian: 0.000 s ( 0.550 %)
Storing new data : 0.000 s ( 0.396 %)
Checking convergence : 0.000 s ( 0.374 %)
Final printing : 0.004 s (84.928 %)
Total time : 0.005 s
Time for energy+gradient : 3.781 s
Time for complete geometry iter : 4.437 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.037970 0.948337 -0.040426
C 0.302430 1.370967 -0.012470
C 1.338585 0.422842 0.027946
C 1.035067 -0.949575 0.040371
C -0.304535 -1.373071 0.012448
C -1.339974 -0.424348 -0.027962
H -1.848495 1.692517 -0.071977
H 0.551278 2.444114 -0.021858
H 2.387174 0.757233 0.049751
H 1.853728 -1.686175 0.072019
H -0.547629 -2.447119 0.021999
H -2.389659 -0.755725 -0.049842
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.961478 1.792098 -0.076395
1 C 6.0000 0 12.011 0.571510 2.590751 -0.023565
2 C 6.0000 0 12.011 2.529559 0.799056 0.052810
3 C 6.0000 0 12.011 1.955993 -1.794436 0.076291
4 C 6.0000 0 12.011 -0.575488 -2.594728 0.023523
5 C 6.0000 0 12.011 -2.532183 -0.801901 -0.052840
6 H 1.0000 0 1.008 -3.493149 3.198395 -0.136016
7 H 1.0000 0 1.008 1.041764 4.618707 -0.041306
8 H 1.0000 0 1.008 4.511106 1.430964 0.094016
9 H 1.0000 0 1.008 3.503039 -3.186410 0.136096
10 H 1.0000 0 1.008 -1.034870 -4.624384 0.041572
11 H 1.0000 0 1.008 -4.515801 -1.428113 -0.094187
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405726759932 0.00000000 0.00000000
C 2 1 0 1.405058829291 120.05769319 0.00000000
C 3 2 1 1.405633574300 119.99108739 0.00000000
C 4 3 2 1.405227062431 119.99471922 0.00000000
C 5 4 3 1.404934887843 119.97644785 0.00000000
H 1 2 3 1.100795345159 119.96103153 179.99386751
H 2 1 3 1.101662321038 120.53625838 180.00572601
H 3 2 1 1.100832894243 119.87049677 179.99944949
H 4 3 2 1.101720482000 119.51120382 179.99396559
H 5 4 3 1.101255665076 120.27745371 179.99812468
H 6 5 4 1.100967037296 119.99956949 180.00043954
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656438595395 0.00000000 0.00000000
C 2 1 0 2.655176389408 120.05769319 0.00000000
C 3 2 1 2.656262500073 119.99108739 0.00000000
C 4 3 2 2.655494303969 119.99471922 0.00000000
C 5 4 3 2.654942174015 119.97644785 0.00000000
H 1 2 3 2.080201731846 119.96103153 179.99386751
H 2 1 3 2.081840078823 120.53625838 180.00572601
H 3 2 1 2.080272689331 119.87049677 179.99944949
H 4 3 2 2.081949987112 119.51120382 179.99396559
H 5 4 3 2.081071610423 120.27745371 179.99812468
H 6 5 4 2.080526182965 119.99956949 180.00043954
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4140
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.718265236202 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.379e-04
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 ... 55599
Total number of batches ... 875
Average number of points per batch ... 63
Average number of grid points per atom ... 4633
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: 15.3 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: 7.7 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 -231.7741368817545720 0.00e+00 1.12e-03 4.13e-03 2.19e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -231.7741619431627953 -2.51e-05 2.93e-04 1.14e-03 2.29e-04 0.1
3 -231.7741597018313939 2.24e-06 1.51e-04 8.37e-04 5.01e-04 0.0
4 -231.7741641202259473 -4.42e-06 9.19e-05 5.17e-04 1.09e-04 0.1
5 -231.7741637559991830 3.64e-07 4.68e-05 3.99e-04 1.44e-04 0.0
6 -231.7741643310088477 -5.75e-07 1.76e-05 7.17e-05 1.36e-05 0.0
7 -231.7741643338676738 -2.86e-09 6.79e-06 2.91e-05 1.72e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -231.77416433610992 Eh -6306.89565 eV
Components:
Nuclear Repulsion : 201.71826523620231 Eh 5489.03305 eV
Electronic Energy : -433.49242957231223 Eh -11795.92870 eV
One Electron Energy: -710.47926315241239 Eh -19333.12363 eV
Two Electron Energy: 276.98683358010015 Eh 7537.19493 eV
Virial components:
Potential Energy : -460.84007286301221 Eh -12540.09591 eV
Kinetic Energy : 229.06590852690232 Eh 6233.20026 eV
Virial Ratio : 2.01182304179013
DFT components:
N(Alpha) : 20.999999104017 electrons
N(Beta) : 20.999999104017 electrons
N(Total) : 41.999998208033 electrons
E(X) : -32.977873154886 Eh
E(C) : -1.378369473824 Eh
E(XC) : -34.356242628710 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.8588e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.7871e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2787e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7170e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0664e-05 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: 7.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010718779
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784883115482
------------------------- --------------------
************************************************************
* 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 C : -0.000193150 0.000176493 -0.000007522
2 C : 0.000056562 0.000255225 -0.000002312
3 C : 0.000249364 0.000078837 0.000005203
4 C : 0.000192836 -0.000176548 0.000007515
5 C : -0.000056773 -0.000255378 0.000002309
6 C : -0.000249180 -0.000078935 -0.000005197
7 H : -0.000078864 0.000072218 -0.000003072
8 H : 0.000023523 0.000104239 -0.000000933
9 H : 0.000101766 0.000032296 0.000002121
10 H : 0.000079083 -0.000071902 0.000003073
11 H : -0.000023345 -0.000104341 0.000000939
12 H : -0.000101823 -0.000032204 -0.000002124
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 ... 0.0006921222
RMS gradient ... 0.0001153537
MAX gradient ... 0.0002553782
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001556653 0.000327103 -0.000042888
2 C : -0.000535156 0.000406072 -0.000019176
3 C : 0.001637881 0.000697224 0.000031184
4 C : -0.000625090 -0.000856593 -0.000004777
5 C : -0.000199712 -0.000431274 0.000000821
6 C : -0.000399976 -0.001037278 0.000005152
7 H : 0.000191648 0.000098241 0.000006182
8 H : 0.001165578 0.000163048 0.000029186
9 H : -0.000120601 0.000240336 -0.000007602
10 H : 0.000979435 0.000389652 0.000016482
11 H : -0.000518836 -0.000091731 -0.000013649
12 H : -0.000018519 0.000095199 -0.000000915
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000319672 0.0000349978 0.0002723089
Norm of the Cartesian gradient ... 0.0034122042
RMS gradient ... 0.0005687007
MAX gradient ... 0.0016378814
-------
TIMINGS
-------
Total SCF gradient time .... 0.318 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.016 sec ( 4.9%)
RI-J Coulomb gradient .... 0.094 sec ( 29.7%)
XC gradient .... 0.173 sec ( 54.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.784883115 Eh
Current gradient norm .... 0.003412204 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 .... 0.999887339
Lowest eigenvalues of augmented Hessian:
-0.000040949 0.025677627 0.026469906 0.027468622 0.029162690
Length of the computed step .... 0.015011988
The final length of the internal step .... 0.015011988
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0020428729
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0031050271 RMS(Int)= 0.0020429247
done
Storing new coordinates .... done
The predicted energy change is .... -0.000020479
Previously predicted energy change .... -0.000085840
Actually observed energy change .... -0.000109605
Ratio of predicted to observed change .... 1.276853803
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001096054 0.0000050000 NO
RMS gradient 0.0004755937 0.0001000000 NO
MAX gradient 0.0014636761 0.0003000000 NO
RMS step 0.0020428729 0.0020000000 NO
MAX step 0.0079918980 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.46
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,C 0) 1.4057 0.001464 -0.0004 1.4053
2. B(C 2,C 1) 1.4051 0.000406 -0.0006 1.4045
3. B(C 3,C 2) 1.4056 0.000958 -0.0011 1.4045
4. B(C 4,C 3) 1.4052 0.001236 -0.0001 1.4051
5. B(C 5,C 4) 1.4049 0.000480 -0.0004 1.4045
6. B(C 5,C 0) 1.4056 0.001098 -0.0008 1.4048
7. B(H 6,C 0) 1.1008 -0.000075 0.0002 1.1010
8. B(H 7,C 1) 1.1017 0.000422 -0.0007 1.1010
9. B(H 8,C 2) 1.1008 -0.000042 0.0002 1.1011
10. B(H 9,C 3) 1.1017 0.000468 -0.0007 1.1010
11. B(H 10,C 4) 1.1013 0.000204 -0.0002 1.1010
12. B(H 11,C 5) 1.1010 -0.000011 -0.0001 1.1009
13. A(C 1,C 0,C 5) 119.89 -0.000217 0.12 120.01
14. A(C 1,C 0,H 6) 119.96 -0.000109 0.03 119.99
15. A(C 5,C 0,H 6) 120.15 0.000326 -0.15 120.00
16. A(C 2,C 1,H 7) 119.41 -0.001258 0.46 119.86
17. A(C 0,C 1,C 2) 120.06 0.000213 -0.15 119.91
18. A(C 0,C 1,H 7) 120.54 0.001045 -0.31 120.22
19. A(C 3,C 2,H 8) 120.14 0.000357 -0.15 119.99
20. A(C 1,C 2,H 8) 119.87 -0.000181 0.02 119.89
21. A(C 1,C 2,C 3) 119.99 -0.000176 0.13 120.12
22. A(C 4,C 3,H 9) 120.49 0.000897 -0.30 120.19
23. A(C 2,C 3,H 9) 119.51 -0.001055 0.37 119.88
24. A(C 2,C 3,C 4) 119.99 0.000158 -0.07 119.93
25. A(C 3,C 4,H 10) 120.28 0.000538 -0.17 120.11
26. A(C 3,C 4,C 5) 119.98 -0.000049 0.03 120.01
27. A(C 5,C 4,H 10) 119.75 -0.000489 0.13 119.88
28. A(C 0,C 5,C 4) 120.09 0.000073 -0.07 120.02
29. A(C 4,C 5,H 11) 120.00 0.000072 -0.02 119.98
30. A(C 0,C 5,H 11) 119.91 -0.000144 0.10 120.01
31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00
32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 -0.00 179.99
34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01
39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 -0.00 -0.00
40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 -0.00 179.99
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 -0.00 -0.00
43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00
44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99
45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00
47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 0.00 0.01
48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00
51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00
52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00
53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99
54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.784 %)
Internal coordinates : 0.000 s ( 0.358 %)
B/P matrices and projection : 0.000 s ( 5.418 %)
Hessian update/contruction : 0.000 s ( 3.201 %)
Making the step : 0.000 s ( 4.388 %)
Converting the step to Cartesian: 0.000 s ( 0.515 %)
Storing new data : 0.000 s ( 0.381 %)
Checking convergence : 0.000 s ( 0.403 %)
Final printing : 0.004 s (84.531 %)
Total time : 0.004 s
Time for energy+gradient : 3.862 s
Time for complete geometry iter : 4.536 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.035796 0.948180 -0.040369
C 0.303771 1.371978 -0.012451
C 1.338017 0.422622 0.027937
C 1.035640 -0.948930 0.040376
C -0.304089 -1.371737 0.012439
C -1.339293 -0.423365 -0.027958
H -1.847534 1.691333 -0.071936
H 0.545563 2.446008 -0.022034
H 2.387472 0.755066 0.049793
H 1.849554 -1.689742 0.071964
H -0.544544 -2.446166 0.022062
H -2.388761 -0.755248 -0.049823
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.957371 1.791801 -0.076287
1 C 6.0000 0 12.011 0.574044 2.592662 -0.023529
2 C 6.0000 0 12.011 2.528486 0.798639 0.052792
3 C 6.0000 0 12.011 1.957076 -1.793217 0.076300
4 C 6.0000 0 12.011 -0.574645 -2.592207 0.023506
5 C 6.0000 0 12.011 -2.530896 -0.800044 -0.052832
6 H 1.0000 0 1.008 -3.491334 3.196155 -0.135939
7 H 1.0000 0 1.008 1.030964 4.622286 -0.041639
8 H 1.0000 0 1.008 4.511667 1.426867 0.094096
9 H 1.0000 0 1.008 3.495151 -3.193149 0.135992
10 H 1.0000 0 1.008 -1.029040 -4.622583 0.041691
11 H 1.0000 0 1.008 -4.514105 -1.427212 -0.094152
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405283964117 0.00000000 0.00000000
C 2 1 0 1.404483201982 119.91243178 0.00000000
C 3 2 1 1.404542693590 120.11852749 0.00000000
C 4 3 2 1.405140504310 119.92854785 0.00000000
C 5 4 3 1.404523936232 120.00891578 0.00000000
H 1 2 3 1.100995441963 119.98751891 179.99380261
H 2 1 3 1.100952701670 120.22365478 180.00565251
H 3 2 1 1.101068071092 119.89111044 179.99948272
H 4 3 2 1.101025098806 119.87717021 179.99379380
H 5 4 3 1.101049085700 120.11073782 179.99817066
H 6 5 4 1.100912754305 119.97517170 180.00053765
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.655601832573 0.00000000 0.00000000
C 2 1 0 2.654088611438 119.91243178 0.00000000
C 3 2 1 2.654201034285 120.11852749 0.00000000
C 4 3 2 2.655330732827 119.92854785 0.00000000
C 5 4 3 2.654165588015 120.00891578 0.00000000
H 1 2 3 2.080579860005 119.98751891 179.99380261
H 2 1 3 2.080499092557 120.22365478 180.00565251
H 3 2 1 2.080717109170 119.89111044 179.99948272
H 4 3 2 2.080635903316 119.87717021 179.99379380
H 5 4 3 2.080681231977 120.11073782 179.99817066
H 6 5 4 2.080423602978 119.97517170 180.00053765
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4140
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.792822349208 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.366e-04
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 ... 55598
Total number of batches ... 875
Average number of points per batch ... 63
Average number of grid points per atom ... 4633
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: 15.3 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: 7.7 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 -231.7741808467399380 0.00e+00 5.45e-04 3.34e-03 8.27e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -231.7741865739363050 -5.73e-06 1.31e-04 5.40e-04 9.05e-05 0.1
3 -231.7741862750501980 2.99e-07 6.67e-05 3.41e-04 2.51e-04 0.1
4 -231.7741869413906386 -6.66e-07 4.51e-05 2.25e-04 4.31e-05 0.1
5 -231.7741869070702307 3.43e-08 2.01e-05 1.71e-04 5.81e-05 0.1
6 -231.7741869891573572 -8.21e-08 1.16e-05 6.13e-05 9.07e-06 0.1
7 -231.7741869836895887 5.47e-09 5.06e-06 2.80e-05 1.38e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -231.77418699276998 Eh -6306.89626 eV
Components:
Nuclear Repulsion : 201.79282234920814 Eh 5491.06186 eV
Electronic Energy : -433.56700934197812 Eh -11797.95812 eV
One Electron Energy: -710.62672581138270 Eh -19337.13629 eV
Two Electron Energy: 277.05971646940458 Eh 7539.17817 eV
Virial components:
Potential Energy : -460.84945477622983 Eh -12540.35120 eV
Kinetic Energy : 229.07526778345985 Eh 6233.45494 eV
Virial Ratio : 2.01178180095750
DFT components:
N(Alpha) : 20.999999576342 electrons
N(Beta) : 20.999999576342 electrons
N(Total) : 41.999999152684 electrons
E(X) : -32.980026404505 Eh
E(C) : -1.378515781267 Eh
E(XC) : -34.358542185771 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4678e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8021e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0621e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.3078e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3842e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0159e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010721382
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784908374285
------------------------- --------------------
************************************************************
* 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 C : -0.000192663 0.000176370 -0.000007508
2 C : 0.000056625 0.000255335 -0.000002312
3 C : 0.000248929 0.000078648 0.000005195
4 C : 0.000192770 -0.000176506 0.000007513
5 C : -0.000056622 -0.000255147 0.000002310
6 C : -0.000249121 -0.000078779 -0.000005198
7 H : -0.000078843 0.000072179 -0.000003071
8 H : 0.000023278 0.000104348 -0.000000941
9 H : 0.000101849 0.000032214 0.000002125
10 H : 0.000078928 -0.000072094 0.000003072
11 H : -0.000023235 -0.000104347 0.000000942
12 H : -0.000101896 -0.000032220 -0.000002126
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 ... 0.0006916774
RMS gradient ... 0.0001152796
MAX gradient ... 0.0002553349
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000577918 -0.000248412 -0.000009618
2 C : 0.000461597 0.000845846 -0.000000066
3 C : -0.000146792 -0.000084590 -0.000002831
4 C : 0.000618931 -0.000251406 0.000018034
5 C : -0.000380491 -0.000115653 -0.000008644
6 C : -0.000400730 -0.000379736 -0.000004271
7 H : 0.000016773 0.000017379 0.000002934
8 H : 0.000354242 -0.000046452 0.000011505
9 H : -0.000012689 0.000099974 -0.000002789
10 H : 0.000250557 0.000178988 0.000000990
11 H : -0.000221594 0.000005307 -0.000007508
12 H : 0.000038113 -0.000021244 0.000002266
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000324217 0.0000352575 0.0002680873
Norm of the Cartesian gradient ... 0.0015959659
RMS gradient ... 0.0002659943
MAX gradient ... 0.0008458458
-------
TIMINGS
-------
Total SCF gradient time .... 0.310 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 5.4%)
RI-J Coulomb gradient .... 0.085 sec ( 27.5%)
XC gradient .... 0.166 sec ( 53.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.784908374 Eh
Current gradient norm .... 0.001595966 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 .... 0.999985687
Lowest eigenvalues of augmented Hessian:
-0.000006842 0.025677627 0.026469907 0.027468622 0.029162689
Length of the computed step .... 0.005350396
The final length of the internal step .... 0.005350396
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0007280967
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0013477614 RMS(Int)= 0.0007280838
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003421
Previously predicted energy change .... -0.000020479
Actually observed energy change .... -0.000025259
Ratio of predicted to observed change .... 1.233405756
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000252588 0.0000050000 NO
RMS gradient 0.0002166153 0.0001000000 NO
MAX gradient 0.0008752443 0.0003000000 NO
RMS step 0.0007280967 0.0020000000 YES
MAX step 0.0025234791 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.14
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,C 0) 1.4053 0.000875 -0.0008 1.4045
2. B(C 2,C 1) 1.4045 0.000058 -0.0001 1.4044
3. B(C 3,C 2) 1.4045 0.000183 -0.0003 1.4042
4. B(C 4,C 3) 1.4051 0.000804 -0.0006 1.4045
5. B(C 5,C 4) 1.4045 0.000134 -0.0002 1.4043
6. B(C 5,C 0) 1.4048 0.000408 -0.0005 1.4043
7. B(H 6,C 0) 1.1010 -0.000001 0.0000 1.1010
8. B(H 7,C 1) 1.1010 0.000032 -0.0001 1.1008
9. B(H 8,C 2) 1.1011 0.000018 0.0000 1.1011
10. B(H 9,C 3) 1.1010 0.000065 -0.0002 1.1009
11. B(H 10,C 4) 1.1010 0.000043 -0.0001 1.1010
12. B(H 11,C 5) 1.1009 -0.000030 0.0000 1.1010
13. A(C 1,C 0,C 5) 120.01 0.000100 0.01 120.02
14. A(C 1,C 0,H 6) 119.99 -0.000083 0.02 120.01
15. A(C 5,C 0,H 6) 120.00 -0.000017 -0.02 119.97
16. A(C 2,C 1,H 7) 119.86 -0.000250 0.13 119.99
17. A(C 0,C 1,C 2) 119.91 -0.000255 0.02 119.93
18. A(C 0,C 1,H 7) 120.22 0.000505 -0.14 120.08
19. A(C 3,C 2,H 8) 119.99 -0.000057 -0.02 119.97
20. A(C 1,C 2,H 8) 119.89 -0.000249 0.05 119.94
21. A(C 1,C 2,C 3) 120.12 0.000306 -0.03 120.09
22. A(C 4,C 3,H 9) 120.19 0.000374 -0.12 120.07
23. A(C 2,C 3,H 9) 119.88 -0.000238 0.11 119.98
24. A(C 2,C 3,C 4) 119.93 -0.000136 0.01 119.94
25. A(C 3,C 4,H 10) 120.11 0.000211 -0.07 120.04
26. A(C 3,C 4,C 5) 120.01 0.000045 -0.00 120.01
27. A(C 5,C 4,H 10) 119.88 -0.000256 0.07 119.95
28. A(C 0,C 5,C 4) 120.02 -0.000060 -0.01 120.01
29. A(C 4,C 5,H 11) 119.98 0.000005 -0.00 119.97
30. A(C 0,C 5,H 11) 120.01 0.000056 0.01 120.02
31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00
32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99
34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01
39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00
40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00
43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00
44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99
45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00
47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01
48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00
49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00
51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00
52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 0.00 -180.00
53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99
54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.677 %)
Internal coordinates : 0.000 s ( 0.590 %)
B/P matrices and projection : 0.000 s (10.813 %)
Hessian update/contruction : 0.002 s (40.738 %)
Making the step : 0.000 s ( 6.029 %)
Converting the step to Cartesian: 0.000 s ( 0.743 %)
Storing new data : 0.000 s ( 0.524 %)
Checking convergence : 0.000 s ( 0.590 %)
Final printing : 0.002 s (39.253 %)
Total time : 0.005 s
Time for energy+gradient : 4.063 s
Time for complete geometry iter : 4.759 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.035077 0.948208 -0.040351
C 0.303803 1.371641 -0.012444
C 1.338130 0.422572 0.027940
C 1.035417 -0.948595 0.040365
C -0.303728 -1.371156 0.012439
C -1.338736 -0.422829 -0.027951
H -1.847009 1.691191 -0.071921
H 0.542969 2.446138 -0.022103
H 2.387798 0.754371 0.049812
H 1.847612 -1.691052 0.071934
H -0.542928 -2.445788 0.022098
H -2.388253 -0.754700 -0.049818
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.956012 1.791854 -0.076252
1 C 6.0000 0 12.011 0.574105 2.592026 -0.023516
2 C 6.0000 0 12.011 2.528700 0.798545 0.052799
3 C 6.0000 0 12.011 1.956654 -1.792585 0.076279
4 C 6.0000 0 12.011 -0.573963 -2.591109 0.023506
5 C 6.0000 0 12.011 -2.529844 -0.799032 -0.052819
6 H 1.0000 0 1.008 -3.490341 3.195887 -0.135911
7 H 1.0000 0 1.008 1.026062 4.622531 -0.041768
8 H 1.0000 0 1.008 4.512285 1.425554 0.094131
9 H 1.0000 0 1.008 3.491482 -3.195625 0.135936
10 H 1.0000 0 1.008 -1.025985 -4.621870 0.041759
11 H 1.0000 0 1.008 -4.513143 -1.426176 -0.094142
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.404519595337 0.00000000 0.00000000
C 2 1 0 1.404349003436 119.92898927 0.00000000
C 3 2 1 1.404239520154 120.09090252 0.00000000
C 4 3 2 1.404509358360 119.94292029 0.00000000
C 1 2 3 1.404316967852 120.01890409 0.00000000
H 1 2 3 1.101023369345 120.00652986 179.99394814
H 2 1 3 1.100834645911 120.07918936 180.00545198
H 3 2 1 1.101077655453 119.93729804 179.99947636
H 4 3 2 1.100863553598 119.98389830 179.99392921
H 5 4 3 1.100974059725 120.04222342 179.99825554
H 6 1 2 1.100955034246 120.01649688 179.99945121
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.654157384913 0.00000000 0.00000000
C 2 1 0 2.653835012940 119.92898927 0.00000000
C 3 2 1 2.653628119520 120.09090252 0.00000000
C 4 3 2 2.654138039830 119.94292029 0.00000000
C 1 2 3 2.653774474460 120.01890409 0.00000000
H 1 2 3 2.080632635110 120.00652986 179.99394814
H 2 1 3 2.080275999504 120.07918936 180.00545198
H 3 2 1 2.080735220987 119.93729804 179.99947636
H 4 3 2 2.080330627117 119.98389830 179.99392921
H 5 4 3 2.080539453432 120.04222342 179.99825554
H 6 1 2 2.080503500486 120.01649688 179.99945121
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4140
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.844283910812 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.356e-04
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 ... 55598
Total number of batches ... 876
Average number of points per batch ... 63
Average number of grid points per atom ... 4633
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: 15.3 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: 7.7 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 -231.7741884985897798 0.00e+00 1.93e-04 1.42e-03 2.97e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -231.7741893511905289 -8.53e-07 4.90e-05 2.95e-04 4.02e-05 0.0
3 -231.7741893384397542 1.28e-08 2.32e-05 1.06e-04 4.74e-05 0.0
4 -231.7741894022688882 -6.38e-08 1.68e-05 7.53e-05 2.26e-05 0.0
5 -231.7741893934847610 8.78e-09 1.00e-05 4.14e-05 2.56e-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 : -231.77418940971594 Eh -6306.89633 eV
Components:
Nuclear Repulsion : 201.84428391081181 Eh 5492.46220 eV
Electronic Energy : -433.61847332052776 Eh -11799.35853 eV
One Electron Energy: -710.72842266974419 Eh -19339.90360 eV
Two Electron Energy: 277.10994934921644 Eh 7540.54508 eV
Virial components:
Potential Energy : -460.85545975485456 Eh -12540.51461 eV
Kinetic Energy : 229.08127034513865 Eh 6233.61828 eV
Virial Ratio : 2.01175530003182
DFT components:
N(Alpha) : 20.999999835998 electrons
N(Beta) : 20.999999835998 electrons
N(Total) : 41.999999671995 electrons
E(X) : -32.981377511828 Eh
E(C) : -1.378612803639 Eh
E(XC) : -34.359990315467 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.7841e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.1418e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0027e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6534e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5601e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4955e-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: 7.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010723154
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784912563236
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000192505 0.000176352 -0.000007503
2 C : 0.000056533 0.000255170 -0.000002312
3 C : 0.000248828 0.000078582 0.000005194
4 C : 0.000192624 -0.000176444 0.000007508
5 C : -0.000056510 -0.000255016 0.000002310
6 C : -0.000248977 -0.000078653 -0.000005196
7 H : -0.000078823 0.000072177 -0.000003071
8 H : 0.000023169 0.000104387 -0.000000944
9 H : 0.000101914 0.000032196 0.000002127
10 H : 0.000078852 -0.000072169 0.000003071
11 H : -0.000023170 -0.000104369 0.000000944
12 H : -0.000101933 -0.000032213 -0.000002127
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 ... 0.0006913498
RMS gradient ... 0.0001152250
MAX gradient ... 0.0002551697
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000007270 -0.000272636 0.000005273
2 C : 0.000183639 0.000468524 -0.000001324
3 C : -0.000409476 -0.000234653 -0.000007466
4 C : 0.000372673 -0.000079888 0.000009198
5 C : -0.000064700 0.000065741 -0.000003511
6 C : -0.000091661 0.000013974 -0.000002016
7 H : -0.000022853 -0.000003172 0.000002151
8 H : 0.000064931 -0.000070918 0.000004400
9 H : 0.000015932 0.000035542 -0.000001096
10 H : 0.000013936 0.000086536 -0.000003600
11 H : -0.000077121 0.000023793 -0.000004035
12 H : 0.000021970 -0.000032843 0.000002024
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000325123 0.0000352107 0.0002649082
Norm of the Cartesian gradient ... 0.0008602464
RMS gradient ... 0.0001433744
MAX gradient ... 0.0004685239
-------
TIMINGS
-------
Total SCF gradient time .... 0.279 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.015 sec ( 5.6%)
RI-J Coulomb gradient .... 0.079 sec ( 28.2%)
XC gradient .... 0.148 sec ( 53.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 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 .... 12
Number of internal coordinates .... 54
Current Energy .... -231.784912563 Eh
Current gradient norm .... 0.000860246 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.675
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999997696
Lowest eigenvalues of augmented Hessian:
-0.000001140 0.025677627 0.026469907 0.027468622 0.029162687
Length of the computed step .... 0.002146629
The final length of the internal step .... 0.002146629
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002921192
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0004784289 RMS(Int)= 0.0002921221
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000570
Previously predicted energy change .... -0.000003421
Actually observed energy change .... -0.000004189
Ratio of predicted to observed change .... 1.224408529
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000041890 0.0000050000 YES
RMS gradient 0.0000767701 0.0001000000 YES
MAX gradient 0.0002575401 0.0003000000 YES
RMS step 0.0002921192 0.0020000000 YES
MAX step 0.0009732422 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.06
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4045 0.000147 -0.0003 1.4043
2. B(C 2,C 1) 1.4043 -0.000021 0.0000 1.4044
3. B(C 3,C 2) 1.4042 -0.000090 0.0000 1.4043
4. B(C 4,C 3) 1.4045 0.000146 -0.0002 1.4043
5. B(C 5,C 4) 1.4043 -0.000019 -0.0000 1.4043
6. B(C 5,C 0) 1.4043 -0.000023 -0.0001 1.4043
7. B(H 6,C 0) 1.1010 0.000015 -0.0000 1.1010
8. B(H 7,C 1) 1.1008 -0.000055 0.0001 1.1009
9. B(H 8,C 2) 1.1011 0.000026 -0.0000 1.1010
10. B(H 9,C 3) 1.1009 -0.000048 0.0000 1.1009
11. B(H 10,C 4) 1.1010 -0.000006 -0.0000 1.1010
12. B(H 11,C 5) 1.1010 -0.000011 0.0000 1.1010
13. A(C 1,C 0,C 5) 120.02 0.000081 -0.01 120.00
14. A(C 1,C 0,H 6) 120.01 -0.000029 0.01 120.01
15. A(C 5,C 0,H 6) 119.97 -0.000051 0.01 119.98
16. A(C 2,C 1,H 7) 119.99 0.000018 0.02 120.01
17. A(C 0,C 1,C 2) 119.93 -0.000214 0.04 119.97
18. A(C 0,C 1,H 7) 120.08 0.000197 -0.06 120.02
19. A(C 3,C 2,H 8) 119.97 -0.000106 0.02 119.99
20. A(C 1,C 2,H 8) 119.94 -0.000152 0.03 119.97
21. A(C 1,C 2,C 3) 120.09 0.000258 -0.05 120.04
22. A(C 4,C 3,H 9) 120.07 0.000145 -0.04 120.03
23. A(C 2,C 3,H 9) 119.98 0.000007 0.01 120.00
24. A(C 2,C 3,C 4) 119.94 -0.000152 0.03 119.97
25. A(C 3,C 4,H 10) 120.04 0.000075 -0.02 120.02
26. A(C 3,C 4,C 5) 120.01 0.000032 -0.01 120.00
27. A(C 5,C 4,H 10) 119.95 -0.000107 0.03 119.98
28. A(C 0,C 5,C 4) 120.01 -0.000005 -0.00 120.01
29. A(C 4,C 5,H 11) 119.97 -0.000030 0.01 119.98
30. A(C 0,C 5,H 11) 120.02 0.000034 -0.01 120.01
31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00
32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00
33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99
34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00
35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 -0.00 180.00
36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00
37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00
38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01
39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00
40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99
41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00
42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00
43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00
44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99
45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 -0.00 0.00
47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01
48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00
49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00
50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00
51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00
52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99
54. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 -0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.440 %)
Internal coordinates : 0.000 s ( 0.330 %)
B/P matrices and projection : 0.000 s ( 5.562 %)
Hessian update/contruction : 0.000 s ( 3.078 %)
Making the step : 0.000 s ( 4.287 %)
Converting the step to Cartesian: 0.000 s ( 0.550 %)
Storing new data : 0.000 s ( 0.374 %)
Checking convergence : 0.000 s ( 0.418 %)
Final printing : 0.004 s (84.942 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 6 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.035002 0.948265 -0.040349
C 0.303733 1.371281 -0.012440
C 1.338483 0.422672 0.027947
C 1.035210 -0.948418 0.040357
C -0.303661 -1.371038 0.012438
C -1.338657 -0.422717 -0.027950
H -1.846826 1.691330 -0.071919
H 0.542139 2.446011 -0.022122
H 2.388149 0.754313 0.049822
H 1.846954 -1.691431 0.071923
H -0.542289 -2.445787 0.022114
H -2.388234 -0.754482 -0.049821
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -1.955869 1.791960 -0.076249
1 C 6.0000 0 12.011 0.573973 2.591345 -0.023508
2 C 6.0000 0 12.011 2.529366 0.798734 0.052812
3 C 6.0000 0 12.011 1.956263 -1.792250 0.076263
4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023505
5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052819
6 H 1.0000 0 1.008 -3.489996 3.196151 -0.135907
7 H 1.0000 0 1.008 1.024494 4.622291 -0.041804
8 H 1.0000 0 1.008 4.512948 1.425444 0.094149
9 H 1.0000 0 1.008 3.490238 -3.196342 0.135915
10 H 1.0000 0 1.008 -1.024778 -4.621867 0.041790
11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.404255274237 0.00000000 0.00000000
C 2 1 0 1.404349211216 119.96890161 0.00000000
C 3 2 1 1.404284456938 120.04244301 0.00000000
C 4 3 2 1.404266210375 119.97157126 0.00000000
C 1 2 3 1.404261491397 120.00485961 0.00000000
H 1 2 3 1.101000715495 120.01400469 179.99402231
H 2 1 3 1.100897814597 120.02350583 180.00537571
H 3 2 1 1.101028463808 119.97063554 179.99947660
H 4 3 2 1.100906183619 119.99817080 179.99401310
H 5 4 3 1.100963909018 120.01751654 179.99828788
H 6 1 2 1.100980369339 120.01069072 179.99946235
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.653657890422 0.00000000 0.00000000
C 2 1 0 2.653835405586 119.96890161 0.00000000
C 3 2 1 2.653713037735 120.04244301 0.00000000
C 4 3 2 2.653678556727 119.97157126 0.00000000
C 1 2 3 2.653669639152 120.00485961 0.00000000
H 1 2 3 2.080589825538 120.01400469 179.99402231
H 2 1 3 2.080395371020 120.02350583 180.00537571
H 3 2 1 2.080642262249 119.97063554 179.99947660
H 4 3 2 2.080411186180 119.99817080 179.99401310
H 5 4 3 2.080520271375 120.01751654 179.99828788
H 6 1 2 2.080551376875 120.01069072 179.99946235
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6H basis set group => 2
Atom 7H basis set group => 2
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
************************************************************
* 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 ... 12
Number of basis functions ... 114
Number of shells ... 54
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 ... 360
# of shells in Aux-J ... 120
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 = 54
=> 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 ... 1485
Shell pairs after pre-screening ... 1467
Total number of primitive shell pairs ... 5349
Primitive shell pairs kept ... 4140
la=0 lb=0: 456 shell pairs
la=1 lb=0: 534 shell pairs
la=1 lb=1: 168 shell pairs
la=2 lb=0: 180 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 21 shell pairs
Checking whether 4 symmetric matrices of dimension 114 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.31
MB left = 4090.69
MB needed = 0.20
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854830026454 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.354e-04
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 ... 55598
Total number of batches ... 876
Average number of points per batch ... 63
Average number of grid points per atom ... 4633
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: 15.3 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 .... 360
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 42
Basis Dimension Dim .... 114
Nuclear Repulsion ENuc .... 201.8548300265 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: 7.7 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -231.7741895655893529 0.00e+00 9.23e-05 3.50e-04 1.81e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -231.7741897749033626 -2.09e-07 2.21e-05 9.11e-05 1.59e-05 0.0
3 -231.7741897804149005 -5.51e-09 9.68e-06 6.19e-05 1.38e-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 : -231.77418978535505 Eh -6306.89634 eV
Components:
Nuclear Repulsion : 201.85483002645415 Eh 5492.74917 eV
Electronic Energy : -433.62901981180920 Eh -11799.64551 eV
One Electron Energy: -710.74938326320216 Eh -19340.47397 eV
Two Electron Energy: 277.12036345139296 Eh 7540.82846 eV
Virial components:
Potential Energy : -460.85664050722141 Eh -12540.54674 eV
Kinetic Energy : 229.08245072186634 Eh 6233.65040 eV
Virial Ratio : 2.01175008847254
DFT components:
N(Alpha) : 20.999999897930 electrons
N(Beta) : 20.999999897930 electrons
N(Total) : 41.999999795861 electrons
E(X) : -32.981637101467 Eh
E(C) : -1.378632245029 Eh
E(XC) : -34.360269346497 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.5115e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.1939e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.6774e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2027e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3779e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1040e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.902689 -269.4659
1 2.0000 -9.902627 -269.4642
2 2.0000 -9.902622 -269.4640
3 2.0000 -9.902445 -269.4592
4 2.0000 -9.902432 -269.4589
5 2.0000 -9.902406 -269.4582
6 2.0000 -0.765733 -20.8367
7 2.0000 -0.664215 -18.0742
8 2.0000 -0.664167 -18.0729
9 2.0000 -0.534069 -14.5327
10 2.0000 -0.534016 -14.5313
11 2.0000 -0.465268 -12.6606
12 2.0000 -0.402485 -10.9522
13 2.0000 -0.395791 -10.7700
14 2.0000 -0.370539 -10.0829
15 2.0000 -0.370429 -10.0799
16 2.0000 -0.327066 -8.8999
17 2.0000 -0.299019 -8.1367
18 2.0000 -0.298956 -8.1350
19 2.0000 -0.228164 -6.2087
20 2.0000 -0.228125 -6.2076
21 0.0000 -0.038918 -1.0590
22 0.0000 -0.038895 -1.0584
23 0.0000 0.034570 0.9407
24 0.0000 0.077235 2.1017
25 0.0000 0.077248 2.1020
26 0.0000 0.102911 2.8003
27 0.0000 0.114887 3.1262
28 0.0000 0.114932 3.1275
29 0.0000 0.134516 3.6604
30 0.0000 0.248961 6.7746
31 0.0000 0.249041 6.7768
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : 0.002647
1 C : 0.003121
2 C : 0.002631
3 C : 0.003101
4 C : 0.002787
5 C : 0.002975
6 H : -0.002852
7 H : -0.002895
8 H : -0.002855
9 H : -0.002895
10 H : -0.002883
11 H : -0.002881
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.171330 s : 3.171330
pz : 0.986785 p : 2.794588
px : 0.898639
py : 0.909165
dz2 : 0.002154 d : 0.031435
dxz : 0.003932
dyz : 0.004286
dx2y2 : 0.009185
dxy : 0.011878
1 C s : 3.171307 s : 3.171307
pz : 0.986878 p : 2.794143
px : 0.957038
py : 0.850226
dz2 : 0.002161 d : 0.031429
dxz : 0.005912
dyz : 0.002297
dx2y2 : 0.011408
dxy : 0.009651
2 C s : 3.171179 s : 3.171179
pz : 0.986798 p : 2.794760
px : 0.856139
py : 0.951824
dz2 : 0.002159 d : 0.031430
dxz : 0.002468
dyz : 0.005745
dx2y2 : 0.010995
dxy : 0.010064
3 C s : 3.171322 s : 3.171322
pz : 0.986779 p : 2.794146
px : 0.898419
py : 0.908949
dz2 : 0.002154 d : 0.031431
dxz : 0.003931
dyz : 0.004284
dx2y2 : 0.009186
dxy : 0.011875
4 C s : 3.171304 s : 3.171304
pz : 0.986804 p : 2.794478
px : 0.956989
py : 0.850685
dz2 : 0.002162 d : 0.031431
dxz : 0.005914
dyz : 0.002296
dx2y2 : 0.011408
dxy : 0.009651
5 C s : 3.171157 s : 3.171157
pz : 0.986827 p : 2.794438
px : 0.855761
py : 0.951850
dz2 : 0.002158 d : 0.031430
dxz : 0.002469
dyz : 0.005743
dx2y2 : 0.010993
dxy : 0.010067
6 H s : 0.980520 s : 0.980520
pz : 0.004916 p : 0.022332
px : 0.009168
py : 0.008248
7 H s : 0.980559 s : 0.980559
pz : 0.004911 p : 0.022336
px : 0.003978
py : 0.013447
8 H s : 0.980525 s : 0.980525
pz : 0.004912 p : 0.022331
px : 0.012982
py : 0.004436
9 H s : 0.980559 s : 0.980559
pz : 0.004918 p : 0.022335
px : 0.009169
py : 0.008249
10 H s : 0.980550 s : 0.980550
pz : 0.004909 p : 0.022333
px : 0.003980
py : 0.013444
11 H s : 0.980549 s : 0.980549
pz : 0.004913 p : 0.022332
px : 0.012983
py : 0.004436
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.031646
1 C : -0.031615
2 C : -0.031577
3 C : -0.031598
4 C : -0.031562
5 C : -0.031595
6 H : 0.031600
7 H : 0.031611
8 H : 0.031581
9 H : 0.031611
10 H : 0.031588
11 H : 0.031601
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.872055 s : 2.872055
pz : 0.969446 p : 3.073984
px : 1.050929
py : 1.053609
dz2 : 0.005642 d : 0.085607
dxz : 0.007965
dyz : 0.008805
dx2y2 : 0.028736
dxy : 0.034459
1 C s : 2.872048 s : 2.872048
pz : 0.969489 p : 3.073972
px : 1.065688
py : 1.038795
dz2 : 0.005656 d : 0.085595
dxz : 0.012692
dyz : 0.004065
dx2y2 : 0.033451
dxy : 0.029731
2 C s : 2.872075 s : 2.872075
pz : 0.969448 p : 3.073909
px : 1.040051
py : 1.064410
dz2 : 0.005649 d : 0.085592
dxz : 0.004475
dyz : 0.012288
dx2y2 : 0.032580
dxy : 0.030601
3 C s : 2.872035 s : 2.872035
pz : 0.969447 p : 3.073963
px : 1.050925
py : 1.053591
dz2 : 0.005642 d : 0.085600
dxz : 0.007963
dyz : 0.008802
dx2y2 : 0.028746
dxy : 0.034447
4 C s : 2.872062 s : 2.872062
pz : 0.969417 p : 3.073903
px : 1.065692
py : 1.038795
dz2 : 0.005656 d : 0.085596
dxz : 0.012697
dyz : 0.004063
dx2y2 : 0.033454
dxy : 0.029727
5 C s : 2.872056 s : 2.872056
pz : 0.969480 p : 3.073945
px : 1.040055
py : 1.064410
dz2 : 0.005650 d : 0.085594
dxz : 0.004477
dyz : 0.012283
dx2y2 : 0.032575
dxy : 0.030609
6 H s : 0.902313 s : 0.902313
pz : 0.013908 p : 0.066086
px : 0.027428
py : 0.024750
7 H s : 0.902286 s : 0.902286
pz : 0.013891 p : 0.066103
px : 0.012359
py : 0.039852
8 H s : 0.902339 s : 0.902339
pz : 0.013895 p : 0.066080
px : 0.038502
py : 0.013682
9 H s : 0.902289 s : 0.902289
pz : 0.013912 p : 0.066099
px : 0.027432
py : 0.024755
10 H s : 0.902321 s : 0.902321
pz : 0.013887 p : 0.066091
px : 0.012360
py : 0.039844
11 H s : 0.902313 s : 0.902313
pz : 0.013898 p : 0.066086
px : 0.038503
py : 0.013685
*****************************
* 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 C 5.9974 6.0000 0.0026 3.8537 3.8537 0.0000
1 C 5.9969 6.0000 0.0031 3.8535 3.8535 0.0000
2 C 5.9974 6.0000 0.0026 3.8540 3.8540 0.0000
3 C 5.9969 6.0000 0.0031 3.8534 3.8534 0.0000
4 C 5.9972 6.0000 0.0028 3.8538 3.8538 0.0000
5 C 5.9970 6.0000 0.0030 3.8538 3.8538 0.0000
6 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000
7 H 1.0029 1.0000 -0.0029 0.9782 0.9782 -0.0000
8 H 1.0029 1.0000 -0.0029 0.9781 0.9781 0.0000
9 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000
10 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000
11 H 1.0029 1.0000 -0.0029 0.9781 0.9781 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.3909 B( 0-C , 5-C ) : 1.3911 B( 0-C , 6-H ) : 0.9759
B( 1-C , 2-C ) : 1.3911 B( 1-C , 7-H ) : 0.9760 B( 2-C , 3-C ) : 1.3912
B( 2-C , 8-H ) : 0.9759 B( 3-C , 4-C ) : 1.3909 B( 3-C , 9-H ) : 0.9760
B( 4-C , 5-C ) : 1.3912 B( 4-C , 10-H ) : 0.9759 B( 5-C , 11-H ) : 0.9759
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.629 sec
Sum of individual times .... 0.577 sec ( 91.8%)
SCF preparation .... 0.413 sec ( 65.6%)
Fock matrix formation .... 0.129 sec ( 20.4%)
Startup .... 0.001 sec ( 0.9% of F)
Split-RI-J .... 0.038 sec ( 29.8% of F)
XC integration .... 0.111 sec ( 86.2% of F)
Basis function eval. .... 0.034 sec ( 30.8% of XC)
Density eval. .... 0.016 sec ( 14.7% of XC)
XC-Functional eval. .... 0.007 sec ( 6.1% of XC)
XC-Potential eval. .... 0.023 sec ( 21.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.014 sec ( 2.3%)
Orbital Transformation .... 0.003 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.7%)
SOSCF solution .... 0.010 sec ( 1.5%)
Finished LeanSCF after 0.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.010723512
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -231.784913297149
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 12
Number of basis functions ... 114
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 ... 0.000028 0.000012 0.000001
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 : -231.7741897853550483 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000253814 -0.000130015 0.000008516
Nuclear contribution : -0.000184582 -0.000078327 -0.000003744
-----------------------------------------
Total Dipole Moment : 0.000069231 -0.000208342 0.000004772
-----------------------------------------
Magnitude (a.u.) : 0.000219596
Magnitude (Debye) : 0.000558168
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.187269 0.187187 0.093614
Rotational constants in MHz : 5614.194283 5611.720565 2806.478577
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000220 -0.000003 -0.000000
x,y,z [Debye]: -0.000558 -0.000008 -0.000000
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 5.8 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 ... 26.419 sec (= 0.440 min)
Startup calculation ... 6.521 sec (= 0.109 min) 24.7 %
SCF iterations ... 13.137 sec (= 0.219 min) 49.7 %
Property calculations ... 0.716 sec (= 0.012 min) 2.7 %
SCF Gradient evaluation ... 6.012 sec (= 0.100 min) 22.8 %
Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 469 msec
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