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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 11:22:00 2026
* Host name: algochem-pc1
* Process ID: 13764
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,1}
***********************************
***************************************
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 .... 51
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3414 0.746973
2. B(C 2,C 1) 1.4402 0.519538
3. B(C 3,C 2) 1.3244 0.795016
4. B(C 4,C 3) 1.4557 0.490851
5. B(C 5,C 4) 1.3341 0.767152
6. B(H 6,C 0) 1.0869 0.364194
7. B(H 7,C 0) 1.0809 0.372350
8. B(H 8,C 1) 1.0801 0.373410
9. B(H 9,C 2) 1.0831 0.369347
10. B(H 10,C 3) 1.0888 0.361694
11. B(H 11,C 4) 1.0961 0.352102
12. B(H 12,C 5) 1.0813 0.371821
13. B(H 13,C 5) 1.0931 0.356074
14. A(H 6,C 0,H 7) 115.8977 0.292894
15. A(C 1,C 0,H 6) 121.6716 0.364981
16. A(C 1,C 0,H 7) 122.4307 0.366368
17. A(C 2,C 1,H 8) 123.5042 0.344649
18. A(C 0,C 1,H 8) 116.0292 0.366546
19. A(C 0,C 1,C 2) 120.4666 0.434811
20. A(C 3,C 2,H 9) 117.9696 0.369794
21. A(C 1,C 2,H 9) 118.9900 0.344017
22. A(C 1,C 2,C 3) 123.0404 0.439724
23. A(C 2,C 3,C 4) 123.5408 0.435245
24. A(C 4,C 3,H 10) 116.0165 0.339569
25. A(C 2,C 3,H 10) 120.4427 0.368466
26. A(C 5,C 4,H 11) 115.2407 0.364537
27. A(C 3,C 4,H 11) 121.9896 0.338050
28. A(C 3,C 4,C 5) 122.7697 0.432460
29. A(H 12,C 5,H 13) 117.0495 0.291791
30. A(C 4,C 5,H 13) 119.7835 0.365238
31. A(C 4,C 5,H 12) 123.1670 0.367956
32. D(H 8,C 1,C 0,H 7) 0.0004 0.039761
33. D(C 2,C 1,C 0,H 7) -179.9993 0.039761
34. D(C 2,C 1,C 0,H 6) 0.0004 0.039761
35. D(H 8,C 1,C 0,H 6) -180.0000 0.039761
36. D(C 3,C 2,C 1,H 8) 0.0003 0.018407
37. D(H 9,C 2,C 1,C 0) -0.0001 0.018407
38. D(C 3,C 2,C 1,C 0) 179.9999 0.018407
39. D(H 9,C 2,C 1,H 8) -179.9997 0.018407
40. D(H 10,C 3,C 2,H 9) -0.0003 0.045612
41. D(H 10,C 3,C 2,C 1) 179.9997 0.045612
42. D(C 4,C 3,C 2,H 9) -180.0000 0.045612
43. D(C 4,C 3,C 2,C 1) 0.0000 0.045612
44. D(H 11,C 4,C 3,C 2) 0.0008 0.016406
45. D(C 5,C 4,C 3,H 10) 0.0008 0.016406
46. D(C 5,C 4,C 3,C 2) -179.9995 0.016406
47. D(H 11,C 4,C 3,H 10) -179.9989 0.016406
48. D(H 13,C 5,C 4,H 11) 179.9994 0.042158
49. D(H 13,C 5,C 4,C 3) -0.0003 0.042158
50. D(H 12,C 5,C 4,H 11) -0.0000 0.042158
51. D(H 12,C 5,C 4,C 3) -179.9997 0.042158
-----------------------------------------------------------------
Number of atoms .... 14
Number of degrees of freedom .... 51
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.714459 -0.241317 0.697450
C 1.392571 -0.312794 0.481094
C 0.737457 0.653063 -0.362812
C -0.563302 0.630699 -0.611006
C -1.469931 -0.366850 -0.061529
C -2.778381 -0.374819 -0.321890
H 3.324930 0.537839 0.248404
H 3.238282 -0.948875 1.324589
H 0.875030 -1.123638 0.972361
H 1.328358 1.437420 -0.819672
H -1.014840 1.382653 -1.256110
H -1.119970 -1.168266 0.599323
H -3.457550 -1.112525 0.082694
H -3.207113 0.391447 -0.972894
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.129584 -0.456023 1.317989
1 C 6.0000 0 12.011 2.631578 -0.591095 0.909136
2 C 6.0000 0 12.011 1.393592 1.234110 -0.685615
3 C 6.0000 0 12.011 -1.064487 1.191848 -1.154634
4 C 6.0000 0 12.011 -2.777767 -0.693246 -0.116273
5 C 6.0000 0 12.011 -5.250379 -0.708305 -0.608284
6 H 1.0000 0 1.008 6.283207 1.016368 0.469416
7 H 1.0000 0 1.008 6.119466 -1.793114 2.503110
8 H 1.0000 0 1.008 1.653567 -2.123368 1.837496
9 H 1.0000 0 1.008 2.510233 2.716330 -1.548956
10 H 1.0000 0 1.008 -1.917770 2.612836 -2.373704
11 H 1.0000 0 1.008 -2.116437 -2.207703 1.132556
12 H 1.0000 0 1.008 -6.533823 -2.102368 0.156269
13 H 1.0000 0 1.008 -6.060565 0.739728 -1.838503
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.341382408118 0.00000000 0.00000000
C 2 1 0 1.440219231326 120.46659285 0.00000000
C 3 2 1 1.324414733463 123.04037430 179.99990215
C 4 3 2 1.455680296140 123.54082789 0.00000000
C 5 4 3 1.334126215087 122.76965491 180.00045621
H 1 2 3 1.086922823522 121.67162181 0.00000000
H 1 2 3 1.080894159487 122.43067521 180.00071064
H 2 1 3 1.080120337882 116.02919211 179.99965453
H 3 2 1 1.083097851004 118.99002005 0.00000000
H 4 3 2 1.088797756416 120.44265115 179.99969329
H 5 4 3 1.096113895761 121.98963892 0.00000000
H 6 5 4 1.081281131831 123.16695769 180.00028751
H 6 5 4 1.093060345359 119.78354975 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.534845392203 0.00000000 0.00000000
C 2 1 0 2.721619920013 120.46659285 0.00000000
C 3 2 1 2.502781133975 123.04037430 179.99990215
C 4 3 2 2.750837098250 123.54082789 0.00000000
C 5 4 3 2.521133174599 122.76965491 180.00045621
H 1 2 3 2.053986465165 121.67162181 0.00000000
H 1 2 3 2.042593941186 122.43067521 180.00071064
H 2 1 3 2.041131630275 116.02919211 179.99965453
H 3 2 1 2.046758314637 118.99002005 0.00000000
H 4 3 2 2.057529574854 120.44265115 179.99969329
H 5 4 3 2.071355074574 121.98963892 0.00000000
H 6 5 4 2.043325212936 123.16695769 180.00028751
H 6 5 4 2.065584700578 119.78354975 0.00000000
---------------------
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
Atom 12H basis set group => 2
Atom 13H 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
Atom 12H basis set group => 2
Atom 13H 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1714
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4623
la=0 lb=0: 563 shell pairs
la=1 lb=0: 638 shell pairs
la=1 lb=1: 195 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.50
MB left = 4090.50
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 199.222279757289 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.186e-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 ... 62200
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4443
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: 16.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 382
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 124
Nuclear Repulsion ENuc .... 199.2222797573 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 = 43.995821605
EX = -32.983465161
EC = -1.407867604
EX+EC = -34.391332764
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 7.9 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 -232.7593575632915304 0.00e+00 1.04e-02 5.88e-02 1.27e-01 0.700 0.1
2 -232.8246574378450191 -6.53e-02 7.89e-03 3.67e-02 6.63e-02 0.700 0.1
***Turning on AO-DIIS***
3 -232.8507568643096874 -2.61e-02 3.15e-03 1.06e-02 2.41e-02 0.700 0.1
4 -232.8654684065014635 -1.47e-02 4.92e-03 1.69e-02 1.08e-02 0.000 0.1
5 -232.8973065301394740 -3.18e-02 1.06e-03 4.19e-03 4.59e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -232.8974947498664960 -1.88e-04 4.00e-04 1.56e-03 1.12e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -232.8975080354053375 -1.33e-05 2.71e-04 1.29e-03 3.22e-04 0.1
8 -232.8975012623031944 6.77e-06 1.56e-04 9.41e-04 9.45e-04 0.0
9 -232.8975097081154786 -8.45e-06 6.30e-05 2.73e-04 6.00e-05 0.0
10 -232.8975096042341306 1.04e-07 3.16e-05 1.97e-04 8.26e-05 0.0
11 -232.8975098204299456 -2.16e-07 1.69e-05 8.73e-05 2.37e-05 0.0
12 -232.8975097906259180 2.98e-08 1.16e-05 7.28e-05 6.26e-05 0.0
13 -232.8975098265660790 -3.59e-08 5.34e-06 2.95e-05 5.57e-06 0.0
14 -232.8975098234803909 3.09e-09 3.34e-06 2.00e-05 8.70e-06 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.89750982743453 Eh -6337.46343 eV
Components:
Nuclear Repulsion : 199.22227975728890 Eh 5421.11384 eV
Electronic Energy : -432.11978958472343 Eh -11758.57727 eV
One Electron Energy: -706.46904156996209 Eh -19223.99995 eV
Two Electron Energy: 274.34925198523865 Eh 7465.42268 eV
Virial components:
Potential Energy : -463.43222341475786 Eh -12610.63191 eV
Kinetic Energy : 230.53471358732332 Eh 6273.16848 eV
Virial Ratio : 2.01024919936501
DFT components:
N(Alpha) : 22.000004219832 electrons
N(Beta) : 22.000004219832 electrons
N(Total) : 44.000008439664 electrons
E(X) : -33.701857797269 Eh
E(C) : -1.424745110288 Eh
E(XC) : -35.126602907557 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.0857e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0002e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3383e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1238e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.6979e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3082e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900748 -269.4130
1 2.0000 -9.900702 -269.4118
2 2.0000 -9.898195 -269.3436
3 2.0000 -9.897315 -269.3196
4 2.0000 -9.893211 -269.2079
5 2.0000 -9.892773 -269.1960
6 2.0000 -0.744677 -20.2637
7 2.0000 -0.697851 -18.9895
8 2.0000 -0.647698 -17.6248
9 2.0000 -0.545214 -14.8360
10 2.0000 -0.521799 -14.1989
11 2.0000 -0.471976 -12.8431
12 2.0000 -0.441322 -12.0090
13 2.0000 -0.416629 -11.3371
14 2.0000 -0.376710 -10.2508
15 2.0000 -0.347769 -9.4633
16 2.0000 -0.339203 -9.2302
17 2.0000 -0.325246 -8.8504
18 2.0000 -0.312475 -8.5029
19 2.0000 -0.294654 -8.0179
20 2.0000 -0.259625 -7.0648
21 2.0000 -0.194840 -5.3019
22 0.0000 -0.073274 -1.9939
23 0.0000 -0.011709 -0.3186
24 0.0000 0.040116 1.0916
25 0.0000 0.065175 1.7735
26 0.0000 0.066530 1.8104
27 0.0000 0.073027 1.9872
28 0.0000 0.097236 2.6459
29 0.0000 0.098566 2.6821
30 0.0000 0.125215 3.4073
31 0.0000 0.148276 4.0348
32 0.0000 0.182590 4.9685
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.038483
1 C : 0.000804
2 C : 0.020343
3 C : 0.007748
4 C : -0.015723
5 C : -0.038803
6 H : 0.020071
7 H : 0.021772
8 H : -0.000220
9 H : -0.012601
10 H : -0.011920
11 H : 0.003308
12 H : 0.023979
13 H : 0.019725
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.124096 s : 3.124096
pz : 0.967748 p : 2.890650
px : 0.979563
py : 0.943339
dz2 : 0.001561 d : 0.023738
dxz : 0.006693
dyz : 0.001782
dx2y2 : 0.004732
dxy : 0.008970
1 C s : 3.131517 s : 3.131517
pz : 0.948031 p : 2.833637
px : 0.962107
py : 0.923499
dz2 : 0.004128 d : 0.034042
dxz : 0.008436
dyz : 0.003777
dx2y2 : 0.007605
dxy : 0.010096
2 C s : 3.139232 s : 3.139232
pz : 0.945839 p : 2.806065
px : 0.959688
py : 0.900538
dz2 : 0.004172 d : 0.034359
dxz : 0.008691
dyz : 0.003602
dx2y2 : 0.007530
dxy : 0.010365
3 C s : 3.143783 s : 3.143783
pz : 0.944187 p : 2.814850
px : 0.956245
py : 0.914418
dz2 : 0.003045 d : 0.033619
dxz : 0.008584
dyz : 0.003653
dx2y2 : 0.007938
dxy : 0.010399
4 C s : 3.139407 s : 3.139407
pz : 0.950346 p : 2.842527
px : 0.960015
py : 0.932166
dz2 : 0.003065 d : 0.033790
dxz : 0.008318
dyz : 0.004058
dx2y2 : 0.008456
dxy : 0.009893
5 C s : 3.123249 s : 3.123249
pz : 0.971145 p : 2.891649
px : 0.980417
py : 0.940087
dz2 : 0.001672 d : 0.023905
dxz : 0.006505
dyz : 0.002008
dx2y2 : 0.005015
dxy : 0.008704
6 H s : 0.955956 s : 0.955956
pz : 0.006613 p : 0.023973
px : 0.007606
py : 0.009754
7 H s : 0.954023 s : 0.954023
pz : 0.008352 p : 0.024205
px : 0.006793
py : 0.009060
8 H s : 0.975985 s : 0.975985
pz : 0.006814 p : 0.024235
px : 0.007197
py : 0.010224
9 H s : 0.989140 s : 0.989140
pz : 0.006395 p : 0.023461
px : 0.007381
py : 0.009685
10 H s : 0.988844 s : 0.988844
pz : 0.008208 p : 0.023076
px : 0.005759
py : 0.009109
11 H s : 0.973218 s : 0.973218
pz : 0.008247 p : 0.023473
px : 0.005657
py : 0.009570
12 H s : 0.951862 s : 0.951862
pz : 0.006427 p : 0.024158
px : 0.008345
py : 0.009387
13 H s : 0.956547 s : 0.956547
pz : 0.008261 p : 0.023728
px : 0.006088
py : 0.009379
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.043192
1 C : -0.030659
2 C : -0.029195
3 C : -0.029882
4 C : -0.035310
5 C : -0.047603
6 H : 0.021833
7 H : 0.022541
8 H : 0.030154
9 H : 0.032146
10 H : 0.030922
11 H : 0.031218
12 H : 0.024282
13 H : 0.022745
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.887466 s : 2.887466
pz : 1.000229 p : 3.089299
px : 1.067354
py : 1.021716
dz2 : 0.004514 d : 0.066427
dxz : 0.017168
dyz : 0.005473
dx2y2 : 0.015098
dxy : 0.024173
1 C s : 2.864141 s : 2.864141
pz : 0.983004 p : 3.074653
px : 1.081274
py : 1.010374
dz2 : 0.010137 d : 0.091865
dxz : 0.021172
dyz : 0.010496
dx2y2 : 0.022958
dxy : 0.027102
2 C s : 2.856672 s : 2.856672
pz : 0.991625 p : 3.078277
px : 1.075362
py : 1.011290
dz2 : 0.010252 d : 0.094245
dxz : 0.022465
dyz : 0.009982
dx2y2 : 0.022581
dxy : 0.028965
3 C s : 2.861875 s : 2.861875
pz : 0.994205 p : 3.075836
px : 1.070732
py : 1.010900
dz2 : 0.007811 d : 0.092171
dxz : 0.022133
dyz : 0.009588
dx2y2 : 0.023149
dxy : 0.029490
4 C s : 2.870660 s : 2.870660
pz : 0.986823 p : 3.073877
px : 1.079244
py : 1.007810
dz2 : 0.007803 d : 0.090772
dxz : 0.021010
dyz : 0.010442
dx2y2 : 0.024409
dxy : 0.027108
5 C s : 2.887487 s : 2.887487
pz : 1.002420 p : 3.093129
px : 1.070266
py : 1.020443
dz2 : 0.004928 d : 0.066986
dxz : 0.016519
dyz : 0.006005
dx2y2 : 0.015830
dxy : 0.023705
6 H s : 0.908508 s : 0.908508
pz : 0.019676 p : 0.069659
px : 0.020658
py : 0.029325
7 H s : 0.906879 s : 0.906879
pz : 0.025075 p : 0.070580
px : 0.018481
py : 0.027024
8 H s : 0.899126 s : 0.899126
pz : 0.020067 p : 0.070720
px : 0.020203
py : 0.030450
9 H s : 0.899036 s : 0.899036
pz : 0.019300 p : 0.068818
px : 0.020455
py : 0.029063
10 H s : 0.901233 s : 0.901233
pz : 0.024285 p : 0.067845
px : 0.016166
py : 0.027394
11 H s : 0.900899 s : 0.900899
pz : 0.023902 p : 0.067883
px : 0.015375
py : 0.028605
12 H s : 0.905228 s : 0.905228
pz : 0.019152 p : 0.070490
px : 0.023204
py : 0.028134
13 H s : 0.908666 s : 0.908666
pz : 0.024841 p : 0.068589
px : 0.015520
py : 0.028227
*****************************
* 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 6.0385 6.0000 -0.0385 3.9413 3.9413 0.0000
1 C 5.9992 6.0000 0.0008 4.0147 4.0147 0.0000
2 C 5.9797 6.0000 0.0203 3.8835 3.8835 0.0000
3 C 5.9923 6.0000 0.0077 3.8924 3.8924 -0.0000
4 C 6.0157 6.0000 -0.0157 4.0312 4.0312 -0.0000
5 C 6.0388 6.0000 -0.0388 3.9345 3.9345 0.0000
6 H 0.9799 1.0000 0.0201 0.9819 0.9819 0.0000
7 H 0.9782 1.0000 0.0218 0.9726 0.9726 0.0000
8 H 1.0002 1.0000 -0.0002 0.9889 0.9889 0.0000
9 H 1.0126 1.0000 -0.0126 0.9859 0.9859 -0.0000
10 H 1.0119 1.0000 -0.0119 0.9851 0.9851 0.0000
11 H 0.9967 1.0000 0.0033 0.9865 0.9865 0.0000
12 H 0.9760 1.0000 0.0240 0.9726 0.9726 0.0000
13 H 0.9803 1.0000 0.0197 0.9826 0.9826 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8837 B( 0-C , 3-C ) : 0.1240 B( 0-C , 6-H ) : 0.9521
B( 0-C , 7-H ) : 0.9425 B( 1-C , 2-C ) : 1.1249 B( 1-C , 8-H ) : 0.9558
B( 2-C , 3-C ) : 1.6894 B( 2-C , 5-C ) : 0.1154 B( 2-C , 9-H ) : 0.9643
B( 3-C , 4-C ) : 1.1254 B( 3-C , 10-H ) : 0.9606 B( 4-C , 5-C ) : 1.8970
B( 4-C , 11-H ) : 0.9508 B( 5-C , 12-H ) : 0.9418 B( 5-C , 13-H ) : 0.9475
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.176 sec
Sum of individual times .... 1.119 sec ( 95.1%)
SCF preparation .... 0.412 sec ( 35.0%)
Fock matrix formation .... 0.601 sec ( 51.1%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.161 sec ( 26.8% of F)
XC integration .... 0.430 sec ( 71.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.129 sec ( 30.0% of XC)
Density eval. .... 0.059 sec ( 13.7% of XC)
XC-Functional eval. .... 0.028 sec ( 6.6% of XC)
XC-Potential eval. .... 0.080 sec ( 18.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.013 sec ( 1.1%)
Total Energy calculation .... 0.008 sec ( 0.7%)
Population analysis .... 0.006 sec ( 0.5%)
Orbital Transformation .... 0.007 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.035 sec ( 3.0%)
SOSCF solution .... 0.036 sec ( 3.1%)
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.010379941
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.907889768930
------------------------- --------------------
************************************************************
* 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 : 0.000331690 -0.000055198 0.000108096
2 C : 0.000232769 -0.000053710 0.000086875
3 C : 0.000137967 0.000138719 -0.000073990
4 C : -0.000104621 0.000135413 -0.000120914
5 C : -0.000247317 -0.000063418 -0.000003658
6 C : -0.000346524 -0.000071362 -0.000018000
7 H : 0.000066552 -0.000008386 0.000019710
8 H : 0.000058249 -0.000021373 0.000027576
9 H : 0.000075387 -0.000031839 0.000038763
10 H : 0.000030859 0.000051451 -0.000031576
11 H : -0.000019792 0.000050477 -0.000041165
12 H : -0.000083359 -0.000034985 0.000008780
13 H : -0.000062864 -0.000023922 0.000004810
14 H : -0.000068995 -0.000011868 -0.000005307
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 ... 0.0007157994
RMS gradient ... 0.0001104503
MAX gradient ... 0.0003465242
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007873285 -0.000216091 -0.001444927
2 C : -0.018377407 -0.010743674 0.004160273
3 C : -0.020794499 0.007544799 -0.009776468
4 C : 0.040550425 0.013075965 -0.001374606
5 C : -0.005270529 -0.001819624 0.000263728
6 C : 0.012964258 -0.008072920 0.008567065
7 H : -0.005360256 -0.008208103 0.004950810
8 H : -0.005824001 0.009788332 -0.008386157
9 H : 0.013284706 0.007856429 -0.003067714
10 H : -0.011592153 -0.007723261 0.003314288
11 H : 0.004201138 -0.006589057 0.005709107
12 H : -0.008177774 0.000019672 -0.001673012
13 H : 0.007442005 0.009340352 -0.005356067
14 H : 0.004827371 -0.004252820 0.004113682
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000427595 0.0000506286 0.0000790247
Norm of the Cartesian gradient ... 0.0666390952
RMS gradient ... 0.0102826356
MAX gradient ... 0.0405504247
-------
TIMINGS
-------
Total SCF gradient time .... 0.286 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.011 sec ( 3.9%)
RI-J Coulomb gradient .... 0.072 sec ( 25.3%)
XC gradient .... 0.167 sec ( 58.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.907889769 Eh
Current gradient norm .... 0.066639095 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 .... 0.988412253
Lowest eigenvalues of augmented Hessian:
-0.012123523 0.016405935 0.018407214 0.028287327 0.028454558
Length of the computed step .... 0.153572903
The final length of the internal step .... 0.153572903
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0215045077
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0893908289 RMS(Int)= 2.1552006561
Iter 5: RMS(Cart)= 0.0000000033 RMS(Int)= 0.0000000022
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0117424510 0.0001000000 NO
MAX gradient 0.0574765694 0.0003000000 NO
RMS step 0.0215045077 0.0020000000 NO
MAX step 0.0712102370 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0377 Max(Angles) 2.59
Max(Dihed) 0.01 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) 1.3414 -0.019496 0.0136 1.3550
2. B(C 2,C 1) 1.4402 -0.012178 0.0121 1.4523
3. B(C 3,C 2) 1.3244 -0.057477 0.0377 1.3621
4. B(C 4,C 3) 1.4557 -0.001833 0.0019 1.4576
5. B(C 5,C 4) 1.3341 -0.026159 0.0178 1.3519
6. B(H 6,C 0) 1.0869 -0.010941 0.0154 1.1023
7. B(H 7,C 0) 1.0809 -0.014094 0.0194 1.1003
8. B(H 8,C 1) 1.0801 -0.013658 0.0187 1.0989
9. B(H 9,C 2) 1.0831 -0.013315 0.0185 1.1016
10. B(H 10,C 3) 1.0888 -0.009675 0.0137 1.1025
11. B(H 11,C 4) 1.0961 -0.003635 0.0053 1.1014
12. B(H 12,C 5) 1.0813 -0.013052 0.0180 1.0993
13. B(H 13,C 5) 1.0931 -0.007323 0.0105 1.1036
14. A(H 6,C 0,H 7) 115.90 -0.001459 0.25 116.15
15. A(C 1,C 0,H 6) 121.67 0.000529 -0.10 121.57
16. A(C 1,C 0,H 7) 122.43 0.000930 -0.16 122.27
17. A(C 2,C 1,H 8) 123.50 0.013270 -2.00 121.51
18. A(C 0,C 1,H 8) 116.03 -0.002680 0.53 116.56
19. A(C 0,C 1,C 2) 120.47 -0.010590 1.46 121.93
20. A(C 3,C 2,H 9) 117.97 0.004146 -0.41 117.55
21. A(C 1,C 2,H 9) 118.99 0.014919 -2.18 116.81
22. A(C 1,C 2,C 3) 123.04 -0.019065 2.59 125.63
23. A(C 2,C 3,C 4) 123.54 -0.017139 2.34 125.88
24. A(C 4,C 3,H 10) 116.02 0.008788 -1.25 114.77
25. A(C 2,C 3,H 10) 120.44 0.008350 -1.09 119.35
26. A(C 5,C 4,H 11) 115.24 -0.006272 1.01 116.26
27. A(C 3,C 4,H 11) 121.99 0.009295 -1.46 120.53
28. A(C 3,C 4,C 5) 122.77 -0.003023 0.44 123.21
29. A(H 12,C 5,H 13) 117.05 0.000810 -0.14 116.91
30. A(C 4,C 5,H 13) 119.78 -0.003651 0.56 120.35
31. A(C 4,C 5,H 12) 123.17 0.002841 -0.42 122.75
32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00
33. D(C 2,C 1,C 0,H 7) -180.00 -0.000000 0.00 -180.00
34. D(C 2,C 1,C 0,H 6) 0.00 0.000001 -0.00 -0.00
35. D(H 8,C 1,C 0,H 6) -180.00 0.000003 -0.00 -180.00
36. D(C 3,C 2,C 1,H 8) 0.00 -0.000005 0.01 0.01
37. D(H 9,C 2,C 1,C 0) -0.00 0.000000 0.00 0.00
38. D(C 3,C 2,C 1,C 0) 180.00 -0.000003 0.00 180.00
39. D(H 9,C 2,C 1,H 8) -180.00 -0.000002 0.00 -180.00
40. D(H 10,C 3,C 2,H 9) -0.00 -0.000006 0.01 0.01
41. D(H 10,C 3,C 2,C 1) 180.00 -0.000003 0.00 180.00
42. D(C 4,C 3,C 2,H 9) -180.00 -0.000007 0.01 -179.99
43. D(C 4,C 3,C 2,C 1) 0.00 -0.000004 0.00 0.00
44. D(H 11,C 4,C 3,C 2) 0.00 0.000003 -0.01 -0.00
45. D(C 5,C 4,C 3,H 10) 0.00 0.000003 -0.01 -0.00
46. D(C 5,C 4,C 3,C 2) -180.00 0.000004 -0.01 -180.01
47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.00 -180.00
48. D(H 13,C 5,C 4,H 11) 180.00 -0.000002 0.00 180.00
49. D(H 13,C 5,C 4,C 3) -0.00 -0.000003 0.00 0.00
50. D(H 12,C 5,C 4,H 11) -0.00 0.000001 -0.00 -0.00
51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.516 %)
Internal coordinates : 0.000 s ( 0.330 %)
B/P matrices and projection : 0.000 s ( 7.208 %)
Hessian update/contruction : 0.000 s ( 2.416 %)
Making the step : 0.000 s ( 4.667 %)
Converting the step to Cartesian: 0.000 s ( 0.888 %)
Storing new data : 0.000 s ( 0.454 %)
Checking convergence : 0.000 s ( 0.413 %)
Final printing : 0.004 s (83.106 %)
Total time : 0.005 s
Time for energy+gradient : 4.218 s
Time for complete geometry iter : 4.892 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.804914 -0.220711 0.700773
C 1.468385 -0.318201 0.500431
C 0.746770 0.622451 -0.338461
C -0.591423 0.595754 -0.591117
C -1.540431 -0.378681 -0.067206
C -2.861329 -0.354034 -0.353958
H 3.401729 0.579621 0.233476
H 3.357205 -0.930136 1.335072
H 0.954951 -1.147759 1.006126
H 1.338126 1.424444 -0.808099
H -1.033110 1.364405 -1.246543
H -1.201222 -1.188588 0.597668
H -3.570412 -1.092976 0.045495
H -3.274155 0.428448 -1.013653
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.300520 -0.417083 1.324268
1 C 6.0000 0 12.011 2.774845 -0.601312 0.945678
2 C 6.0000 0 12.011 1.411192 1.176261 -0.639599
3 C 6.0000 0 12.011 -1.117628 1.125813 -1.117050
4 C 6.0000 0 12.011 -2.910993 -0.715603 -0.127001
5 C 6.0000 0 12.011 -5.407128 -0.669027 -0.668885
6 H 1.0000 0 1.008 6.428336 1.095324 0.441205
7 H 1.0000 0 1.008 6.344198 -1.757702 2.522920
8 H 1.0000 0 1.008 1.804597 -2.168950 1.901302
9 H 1.0000 0 1.008 2.528691 2.691809 -1.527086
10 H 1.0000 0 1.008 -1.952295 2.578352 -2.355625
11 H 1.0000 0 1.008 -2.269980 -2.246107 1.129430
12 H 1.0000 0 1.008 -6.747100 -2.065425 0.085973
13 H 1.0000 0 1.008 -6.187256 0.809649 -1.915527
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.354973223297 0.00000000 0.00000000
C 2 1 0 1.452340318343 121.93139110 0.00000000
C 3 2 1 1.362097567893 125.63300543 180.00429491
C 4 3 2 1.457608905890 125.87910899 0.00000000
C 5 4 3 1.351889770164 123.21059407 179.99340291
H 1 2 3 1.102308694257 121.57484241 0.00000000
H 1 2 3 1.100293143582 122.27358781 180.00104656
H 2 1 3 1.098866519607 116.56113688 179.99689743
H 3 2 1 1.101569026079 116.81217180 0.00000000
H 4 3 2 1.102494238305 119.35391600 180.00178570
H 5 4 3 1.101394979194 120.53404264 0.00000000
H 6 5 4 1.099270645123 122.74681939 180.00028134
H 6 5 4 1.103585357342 120.34617993 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.560528310827 0.00000000 0.00000000
C 2 1 0 2.744525454921 121.93139110 0.00000000
C 3 2 1 2.573991370998 125.63300543 180.00429491
C 4 3 2 2.754481642497 125.87910899 0.00000000
C 5 4 3 2.554701428860 123.21059407 179.99340291
H 1 2 3 2.083061547187 121.57484241 0.00000000
H 1 2 3 2.079252708401 122.27358781 180.00104656
H 2 1 3 2.076556779793 116.56113688 179.99689743
H 3 2 1 2.081663776900 116.81217180 0.00000000
H 4 3 2 2.083412174623 119.35391600 180.00178570
H 5 4 3 2.081334875953 120.53404264 0.00000000
H 6 5 4 2.077320466341 122.74681939 180.00028134
H 6 5 4 2.085474090783 120.34617993 0.00000000
************************************************************
* 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1709
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4581
la=0 lb=0: 563 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 194 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.61
MB left = 4090.39
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.607470235634 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.767e-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 ... 62243
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9025359611803196 0.00e+00 1.87e-03 1.44e-02 1.15e-02 0.700 0.1
2 -232.9032092681268296 -6.73e-04 1.61e-03 1.21e-02 8.79e-03 0.700 0.1
***Turning on AO-DIIS***
3 -232.9036831685854168 -4.74e-04 1.18e-03 8.66e-03 6.31e-03 0.700 0.1
4 -232.9040078445064523 -3.25e-04 2.84e-03 2.09e-02 4.46e-03 0.000 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -232.9047629934062229 -7.55e-04 1.23e-04 7.22e-04 5.84e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -232.9047651836762043 -2.19e-06 7.54e-05 5.32e-04 1.11e-04 0.1
7 -232.9047650886244583 9.51e-08 4.72e-05 2.69e-04 1.08e-04 0.0
8 -232.9047655228616236 -4.34e-07 3.50e-05 2.31e-04 7.83e-05 0.0
9 -232.9047653851318387 1.38e-07 2.26e-05 1.53e-04 1.00e-04 0.0
10 -232.9047655724569950 -1.87e-07 9.40e-06 5.54e-05 1.33e-05 0.0
11 -232.9047655676652084 4.79e-09 5.73e-06 3.69e-05 1.49e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90476557607604 Eh -6337.66087 eV
Components:
Nuclear Repulsion : 195.60747023563408 Eh 5322.74987 eV
Electronic Energy : -428.51223581171013 Eh -11660.41074 eV
One Electron Energy: -699.31082296787667 Eh -19029.21492 eV
Two Electron Energy: 270.79858715616655 Eh 7368.80418 eV
Virial components:
Potential Energy : -463.04547973566196 Eh -12600.10808 eV
Kinetic Energy : 230.14071415958591 Eh 6262.44721 eV
Virial Ratio : 2.01201026696464
DFT components:
N(Alpha) : 22.000012436162 electrons
N(Beta) : 22.000012436162 electrons
N(Total) : 44.000024872324 electrons
E(X) : -33.610586352861 Eh
E(C) : -1.418759782707 Eh
E(XC) : -35.029346135568 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.7918e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.6916e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.7277e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.8389e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4915e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2003e-05 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: 7.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010151797
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.914917373413
------------------------- --------------------
************************************************************
* 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 : 0.000312930 -0.000050268 0.000100667
2 C : 0.000239984 -0.000053825 0.000088418
3 C : 0.000133825 0.000134303 -0.000071596
4 C : -0.000103594 0.000130130 -0.000116836
5 C : -0.000253929 -0.000063559 -0.000004903
6 C : -0.000325477 -0.000064909 -0.000018447
7 H : 0.000065621 -0.000006960 0.000018478
8 H : 0.000055596 -0.000019460 0.000025632
9 H : 0.000074187 -0.000033859 0.000039999
10 H : 0.000028721 0.000049478 -0.000030559
11 H : -0.000018328 0.000047801 -0.000038903
12 H : -0.000082106 -0.000036451 0.000010114
13 H : -0.000059994 -0.000022073 0.000004039
14 H : -0.000067436 -0.000010347 -0.000006103
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 ... 0.0006947626
RMS gradient ... 0.0001072042
MAX gradient ... 0.0003254767
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.003508341 0.000318315 -0.000947488
2 C : -0.010167833 -0.005317363 0.001863224
3 C : 0.001079228 0.004026197 -0.002738329
4 C : 0.008719983 0.006873705 -0.003286541
5 C : 0.001064528 -0.001266684 0.001161378
6 C : 0.003835348 -0.003766439 0.003546544
7 H : 0.000478020 -0.000679417 0.000595059
8 H : 0.000864715 0.000761730 -0.000384344
9 H : 0.005944025 -0.000001945 0.001201997
10 H : -0.002289585 -0.000057573 -0.000436549
11 H : -0.001240729 -0.001241910 0.000656104
12 H : -0.005203668 -0.000864744 -0.000423634
13 H : -0.000510676 0.000837326 -0.000719033
14 H : 0.000934987 0.000378801 -0.000088388
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000693457 0.0000773727 0.0001099140
Norm of the Cartesian gradient ... 0.0207777214
RMS gradient ... 0.0032060720
MAX gradient ... 0.0101678334
-------
TIMINGS
-------
Total SCF gradient time .... 0.353 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.018 sec ( 5.2%)
RI-J Coulomb gradient .... 0.098 sec ( 27.9%)
XC gradient .... 0.195 sec ( 55.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.914917373 Eh
Current gradient norm .... 0.020777721 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 .... 0.998123961
Lowest eigenvalues of augmented Hessian:
-0.001140175 0.016405936 0.018407219 0.028287335 0.028454558
Length of the computed step .... 0.061340544
The final length of the internal step .... 0.061340544
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0085893941
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0187114277 RMS(Int)= 2.1550747746
done
Storing new coordinates .... done
The predicted energy change is .... -0.000572233
Previously predicted energy change .... -0.006204726
Actually observed energy change .... -0.007027604
Ratio of predicted to observed change .... 1.132621269
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0070276045 0.0000050000 NO
RMS gradient 0.0026725595 0.0001000000 NO
MAX gradient 0.0085879908 0.0003000000 NO
RMS step 0.0085893941 0.0020000000 NO
MAX step 0.0302753059 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0080 Max(Angles) 1.73
Max(Dihed) 0.02 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) 1.3550 -0.002217 0.0026 1.3575
2. B(C 2,C 1) 1.4523 0.001363 -0.0011 1.4512
3. B(C 3,C 2) 1.3621 -0.007642 0.0080 1.3701
4. B(C 4,C 3) 1.4576 0.004294 -0.0056 1.4520
5. B(C 5,C 4) 1.3519 -0.004788 0.0049 1.3568
6. B(H 6,C 0) 1.1023 -0.000489 0.0015 1.1039
7. B(H 7,C 0) 1.1003 -0.000277 0.0013 1.1016
8. B(H 8,C 1) 1.0989 -0.002221 0.0047 1.1035
9. B(H 9,C 2) 1.1016 -0.001085 0.0027 1.1043
10. B(H 10,C 3) 1.1025 -0.000759 0.0020 1.1045
11. B(H 11,C 4) 1.1014 -0.001224 0.0025 1.1039
12. B(H 12,C 5) 1.0993 -0.000497 0.0017 1.1009
13. B(H 13,C 5) 1.1036 -0.000026 0.0005 1.1041
14. A(H 6,C 0,H 7) 116.15 -0.001443 0.33 116.48
15. A(C 1,C 0,H 6) 121.57 0.000433 -0.11 121.47
16. A(C 1,C 0,H 7) 122.27 0.001010 -0.22 122.05
17. A(C 2,C 1,H 8) 121.51 0.008588 -1.73 119.77
18. A(C 0,C 1,H 8) 116.56 -0.003127 0.71 117.27
19. A(C 0,C 1,C 2) 121.93 -0.005461 1.02 122.95
20. A(C 3,C 2,H 9) 117.55 0.000040 0.04 117.59
21. A(C 1,C 2,H 9) 116.81 0.004332 -0.91 115.90
22. A(C 1,C 2,C 3) 125.63 -0.004372 0.87 126.50
23. A(C 2,C 3,C 4) 125.88 -0.003467 0.69 126.57
24. A(C 4,C 3,H 10) 114.77 -0.000049 -0.01 114.76
25. A(C 2,C 3,H 10) 119.35 0.003517 -0.68 118.67
26. A(C 5,C 4,H 11) 116.26 -0.004674 0.99 117.24
27. A(C 3,C 4,H 11) 120.53 0.006044 -1.27 119.27
28. A(C 3,C 4,C 5) 123.21 -0.001369 0.28 123.49
29. A(H 12,C 5,H 13) 116.91 -0.000066 0.01 116.91
30. A(C 4,C 5,H 13) 120.35 -0.002181 0.44 120.79
31. A(C 4,C 5,H 12) 122.75 0.002247 -0.45 122.30
32. D(H 8,C 1,C 0,H 7) -0.00 -0.000001 0.00 0.00
33. D(C 2,C 1,C 0,H 7) -180.00 0.000005 -0.01 -180.01
34. D(C 2,C 1,C 0,H 6) -0.00 0.000003 -0.01 -0.01
35. D(H 8,C 1,C 0,H 6) 180.00 -0.000004 0.01 180.01
36. D(C 3,C 2,C 1,H 8) 0.01 0.000004 -0.01 -0.01
37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.01 -0.00
38. D(C 3,C 2,C 1,C 0) -180.00 -0.000003 0.00 -179.99
39. D(H 9,C 2,C 1,H 8) -180.00 0.000008 -0.02 -180.02
40. D(H 10,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01
41. D(H 10,C 3,C 2,C 1) -180.00 0.000002 -0.01 -180.00
42. D(C 4,C 3,C 2,H 9) -179.99 -0.000003 0.01 -179.99
43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00
44. D(H 11,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00
45. D(C 5,C 4,C 3,H 10) -0.00 0.000001 -0.00 -0.01
46. D(C 5,C 4,C 3,C 2) 179.99 0.000002 -0.00 179.99
47. D(H 11,C 4,C 3,H 10) 180.00 -0.000003 0.01 180.00
48. D(H 13,C 5,C 4,H 11) -180.00 0.000001 -0.00 -180.00
49. D(H 13,C 5,C 4,C 3) 0.00 -0.000003 0.01 0.01
50. D(H 12,C 5,C 4,H 11) -0.00 0.000001 -0.00 -0.00
51. D(H 12,C 5,C 4,C 3) -180.00 -0.000003 0.01 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.301 %)
Internal coordinates : 0.000 s ( 0.241 %)
B/P matrices and projection : 0.001 s (23.441 %)
Hessian update/contruction : 0.000 s ( 2.446 %)
Making the step : 0.000 s ( 3.890 %)
Converting the step to Cartesian: 0.000 s ( 0.501 %)
Storing new data : 0.000 s ( 0.341 %)
Checking convergence : 0.000 s ( 0.341 %)
Final printing : 0.003 s (68.478 %)
Total time : 0.005 s
Time for energy+gradient : 4.110 s
Time for complete geometry iter : 4.760 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.827419 -0.217045 0.702606
C 1.488382 -0.314024 0.501319
C 0.746160 0.613587 -0.332134
C -0.600197 0.584483 -0.584667
C -1.556343 -0.379509 -0.069964
C -2.881054 -0.349019 -0.361658
H 3.423960 0.584872 0.234025
H 3.376126 -0.929686 1.338738
H 0.960224 -1.142631 1.003586
H 1.337708 1.418188 -0.803451
H -1.032807 1.359060 -1.242467
H -1.203922 -1.186614 0.595557
H -3.589038 -1.090370 0.039854
H -3.296617 0.432745 -1.021342
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.343047 -0.410156 1.327732
1 C 6.0000 0 12.011 2.812634 -0.593419 0.947356
2 C 6.0000 0 12.011 1.410038 1.159512 -0.627642
3 C 6.0000 0 12.011 -1.134209 1.104513 -1.104860
4 C 6.0000 0 12.011 -2.941062 -0.717168 -0.132213
5 C 6.0000 0 12.011 -5.444404 -0.659551 -0.683435
6 H 1.0000 0 1.008 6.470347 1.105248 0.442243
7 H 1.0000 0 1.008 6.379953 -1.756852 2.529848
8 H 1.0000 0 1.008 1.814560 -2.159260 1.896503
9 H 1.0000 0 1.008 2.527901 2.679987 -1.518303
10 H 1.0000 0 1.008 -1.951722 2.568251 -2.347923
11 H 1.0000 0 1.008 -2.275082 -2.242376 1.125440
12 H 1.0000 0 1.008 -6.782299 -2.060500 0.075312
13 H 1.0000 0 1.008 -6.229703 0.817769 -1.930056
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357549845109 0.00000000 0.00000000
C 2 1 0 1.451206233460 122.95429986 0.00000000
C 3 2 1 1.370145382546 126.50174780 180.00709058
C 4 3 2 1.452037940308 126.57128402 0.00000000
C 5 4 3 1.356788758771 123.48999603 179.98871962
H 1 2 3 1.103857337588 121.46659376 0.00000000
H 1 2 3 1.101635258848 122.05266325 179.98988455
H 2 1 3 1.103545546886 117.27287455 180.01315085
H 3 2 1 1.104287547990 115.90483993 0.00000000
H 4 3 2 1.104455440083 118.67042659 179.99671930
H 5 4 3 1.103873972706 119.26752000 0.00000000
H 6 5 4 1.100932676368 122.29871879 180.00626577
H 6 5 4 1.104096479129 120.78702523 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.565397420403 0.00000000 0.00000000
C 2 1 0 2.742382345080 122.95429986 0.00000000
C 3 2 1 2.589199536669 126.50174780 180.00709058
C 4 3 2 2.743954043244 126.57128402 0.00000000
C 5 4 3 2.563959175660 123.48999603 179.98871962
H 1 2 3 2.085988058962 121.46659376 0.00000000
H 1 2 3 2.081788938695 122.05266325 179.98988455
H 2 1 3 2.085398859923 117.27287455 180.01315085
H 3 2 1 2.086801038800 115.90483993 0.00000000
H 4 3 2 2.087118308877 118.67042659 179.99671930
H 5 4 3 2.086019494779 119.26752000 0.00000000
H 6 5 4 2.080461250220 122.29871879 180.00626577
H 6 5 4 2.086439970980 120.78702523 0.00000000
************************************************************
* 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1702
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4559
la=0 lb=0: 559 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 191 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.60
MB left = 4090.40
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 194.992274328354 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.006e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 62246
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9054164556507374 0.00e+00 1.41e-03 7.96e-03 5.80e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9055615674916737 -1.45e-04 5.14e-04 2.36e-03 6.07e-04 0.0
3 -232.9055619766483289 -4.09e-07 3.22e-04 1.67e-03 7.76e-04 0.0
4 -232.9055712452698970 -9.27e-06 2.62e-04 1.15e-03 5.05e-04 0.0
5 -232.9055723592416314 -1.11e-06 1.19e-04 9.42e-04 3.25e-04 0.0
6 -232.9055739457819243 -1.59e-06 1.30e-04 6.01e-04 2.31e-04 0.0
7 -232.9055741913316808 -2.46e-07 6.65e-05 4.35e-04 1.81e-04 0.0
8 -232.9055747103015790 -5.19e-07 7.19e-05 3.09e-04 1.18e-04 0.0
9 -232.9055746609745086 4.93e-08 4.31e-05 3.31e-04 1.11e-04 0.0
10 -232.9055749262942356 -2.65e-07 4.09e-05 1.55e-04 5.10e-05 0.0
11 -232.9055749574829690 -3.12e-08 1.83e-05 7.99e-05 3.85e-05 0.0
12 -232.9055750017173239 -4.42e-08 9.99e-06 3.47e-05 1.17e-05 0.0
13 -232.9055750058692809 -4.15e-09 4.96e-06 1.75e-05 5.59e-06 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90557500756282 Eh -6337.68290 eV
Components:
Nuclear Repulsion : 194.99227432835383 Eh 5306.00954 eV
Electronic Energy : -427.89784933591665 Eh -11643.69243 eV
One Electron Energy: -698.08118087990556 Eh -18995.75466 eV
Two Electron Energy: 270.18333154398891 Eh 7352.06222 eV
Virial components:
Potential Energy : -462.99143175780836 Eh -12598.63736 eV
Kinetic Energy : 230.08585675024554 Eh 6260.95446 eV
Virial Ratio : 2.01225506989931
DFT components:
N(Alpha) : 22.000018121960 electrons
N(Beta) : 22.000018121960 electrons
N(Total) : 44.000036243921 electrons
E(X) : -33.598094579926 Eh
E(C) : -1.417927959677 Eh
E(XC) : -35.016022539603 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.1520e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7464e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9568e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0392e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.5927e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1614e-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: 7.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010107477
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.915682484957
------------------------- --------------------
************************************************************
* 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 : 0.000309361 -0.000049250 0.000099197
2 C : 0.000241022 -0.000053236 0.000088195
3 C : 0.000131538 0.000132546 -0.000070770
4 C : -0.000102672 0.000127768 -0.000114913
5 C : -0.000254280 -0.000063643 -0.000004925
6 C : -0.000321499 -0.000063506 -0.000018662
7 H : 0.000065515 -0.000006709 0.000018268
8 H : 0.000055178 -0.000019035 0.000025237
9 H : 0.000073998 -0.000033184 0.000039466
10 H : 0.000028303 0.000048856 -0.000030183
11 H : -0.000018007 0.000047174 -0.000038376
12 H : -0.000081567 -0.000036143 0.000009991
13 H : -0.000059643 -0.000021703 0.000003840
14 H : -0.000067247 -0.000009935 -0.000006366
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 ... 0.0006890823
RMS gradient ... 0.0001063277
MAX gradient ... 0.0003214990
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000671466 0.000044169 -0.000168515
2 C : -0.005939533 -0.001514501 -0.000098333
3 C : 0.003220501 0.001502030 -0.000450562
4 C : 0.000944844 0.002713176 -0.001805144
5 C : 0.003248227 0.000701953 0.000142322
6 C : -0.000107652 -0.001757426 0.001271224
7 H : 0.000895597 0.000150858 0.000071340
8 H : 0.001138002 -0.000064067 0.000282137
9 H : 0.002591032 -0.001174938 0.001398226
10 H : -0.000245210 0.000448752 -0.000386395
11 H : -0.001733412 -0.000498838 0.000007940
12 H : -0.002443839 -0.001066599 0.000295840
13 H : -0.000963841 0.000004008 -0.000196772
14 H : 0.000066749 0.000511424 -0.000363309
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001062287 0.0001130104 0.0001505250
Norm of the Cartesian gradient ... 0.0101326902
RMS gradient ... 0.0015635080
MAX gradient ... 0.0059395327
-------
TIMINGS
-------
Total SCF gradient time .... 0.271 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.010 sec ( 3.8%)
RI-J Coulomb gradient .... 0.075 sec ( 27.6%)
XC gradient .... 0.155 sec ( 57.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.915682485 Eh
Current gradient norm .... 0.010132690 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 .... 0.998953558
Lowest eigenvalues of augmented Hessian:
-0.000364432 0.016405941 0.018407225 0.028287423 0.028454587
Length of the computed step .... 0.045783981
The final length of the internal step .... 0.045783981
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0064110397
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0091299624 RMS(Int)= 0.8798376850
done
Storing new coordinates .... done
The predicted energy change is .... -0.000182598
Previously predicted energy change .... -0.000572233
Actually observed energy change .... -0.000765112
Ratio of predicted to observed change .... 1.337063812
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007651115 0.0000050000 NO
RMS gradient 0.0011876920 0.0001000000 NO
MAX gradient 0.0045236225 0.0003000000 NO
RMS step 0.0064110397 0.0020000000 NO
MAX step 0.0253603782 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0035 Max(Angles) 1.45
Max(Dihed) 0.01 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) 1.3575 0.001379 -0.0005 1.3570
2. B(C 2,C 1) 1.4512 0.001482 -0.0020 1.4492
3. B(C 3,C 2) 1.3701 0.001078 0.0018 1.3719
4. B(C 4,C 3) 1.4520 0.001596 -0.0035 1.4486
5. B(C 5,C 4) 1.3568 0.000802 0.0007 1.3575
6. B(H 6,C 0) 1.1039 0.000560 -0.0004 1.1035
7. B(H 7,C 0) 1.1016 0.000774 -0.0007 1.1010
8. B(H 8,C 1) 1.1035 0.000280 0.0009 1.1045
9. B(H 9,C 2) 1.1043 0.000360 0.0004 1.1047
10. B(H 10,C 3) 1.1045 0.000325 0.0001 1.1046
11. B(H 11,C 4) 1.1039 0.000176 0.0002 1.1041
12. B(H 12,C 5) 1.1009 0.000543 -0.0002 1.1007
13. B(H 13,C 5) 1.1041 0.000557 -0.0008 1.1033
14. A(H 6,C 0,H 7) 116.48 -0.001112 0.37 116.85
15. A(C 1,C 0,H 6) 121.47 0.000387 -0.13 121.33
16. A(C 1,C 0,H 7) 122.05 0.000724 -0.24 121.82
17. A(C 2,C 1,H 8) 119.77 0.004524 -1.45 118.32
18. A(C 0,C 1,H 8) 117.27 -0.002060 0.68 117.96
19. A(C 0,C 1,C 2) 122.95 -0.002464 0.77 123.72
20. A(C 3,C 2,H 9) 117.59 -0.000087 0.03 117.62
21. A(C 1,C 2,H 9) 115.90 0.001014 -0.47 115.43
22. A(C 1,C 2,C 3) 126.50 -0.000927 0.45 126.95
23. A(C 2,C 3,C 4) 126.57 -0.000699 0.35 126.92
24. A(C 4,C 3,H 10) 114.76 -0.001500 0.33 115.09
25. A(C 2,C 3,H 10) 118.67 0.002198 -0.68 117.99
26. A(C 5,C 4,H 11) 117.24 -0.002399 0.81 118.05
27. A(C 3,C 4,H 11) 119.27 0.003187 -1.06 118.21
28. A(C 3,C 4,C 5) 123.49 -0.000788 0.25 123.74
29. A(H 12,C 5,H 13) 116.91 -0.000359 0.09 117.01
30. A(C 4,C 5,H 13) 120.79 -0.000993 0.33 121.11
31. A(C 4,C 5,H 12) 122.30 0.001352 -0.42 121.88
32. D(H 8,C 1,C 0,H 7) 0.00 0.000001 -0.00 0.00
33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 -0.00 179.99
34. D(C 2,C 1,C 0,H 6) -0.01 0.000001 -0.00 -0.01
35. D(H 8,C 1,C 0,H 6) -179.99 0.000002 -0.00 -180.00
36. D(C 3,C 2,C 1,H 8) -0.01 -0.000001 -0.00 -0.01
37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.01
38. D(C 3,C 2,C 1,C 0) -179.99 0.000000 -0.00 -179.99
39. D(H 9,C 2,C 1,H 8) 179.98 0.000000 -0.00 179.98
40. D(H 10,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01
41. D(H 10,C 3,C 2,C 1) 180.00 0.000002 -0.00 179.99
42. D(C 4,C 3,C 2,H 9) -179.99 -0.000000 0.00 -179.98
43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00
44. D(H 11,C 4,C 3,C 2) -0.00 0.000002 -0.01 -0.01
45. D(C 5,C 4,C 3,H 10) -0.01 0.000000 -0.00 -0.01
46. D(C 5,C 4,C 3,C 2) 179.99 0.000001 -0.01 179.98
47. D(H 11,C 4,C 3,H 10) -180.00 0.000001 -0.00 -180.00
48. D(H 13,C 5,C 4,H 11) 180.00 -0.000001 0.00 180.00
49. D(H 13,C 5,C 4,C 3) 0.01 -0.000001 0.00 0.01
50. D(H 12,C 5,C 4,H 11) -0.00 -0.000001 0.00 -0.00
51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.272 %)
Internal coordinates : 0.000 s ( 0.293 %)
B/P matrices and projection : 0.001 s (29.056 %)
Hessian update/contruction : 0.000 s ( 3.161 %)
Making the step : 0.000 s ( 4.270 %)
Converting the step to Cartesian: 0.000 s ( 0.691 %)
Storing new data : 0.000 s ( 0.481 %)
Checking convergence : 0.000 s ( 0.461 %)
Final printing : 0.003 s (61.273 %)
Total time : 0.005 s
Time for energy+gradient : 3.688 s
Time for complete geometry iter : 4.328 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.835322 -0.217014 0.704219
C 1.496968 -0.309370 0.499671
C 0.744508 0.610207 -0.330015
C -0.603765 0.579451 -0.581749
C -1.562528 -0.379122 -0.071588
C -2.887876 -0.348252 -0.363569
H 3.433346 0.583857 0.236607
H 3.375886 -0.933625 1.341688
H 0.953069 -1.133080 0.995169
H 1.335393 1.415503 -0.801917
H -1.026002 1.358800 -1.240901
H -1.195794 -1.181008 0.592871
H -3.589935 -1.092950 0.041634
H -3.308591 0.430639 -1.022118
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.357981 -0.410097 1.330781
1 C 6.0000 0 12.011 2.828860 -0.584624 0.944241
2 C 6.0000 0 12.011 1.406916 1.153124 -0.623639
3 C 6.0000 0 12.011 -1.140950 1.095004 -1.099347
4 C 6.0000 0 12.011 -2.952749 -0.716436 -0.135282
5 C 6.0000 0 12.011 -5.457295 -0.658101 -0.687045
6 H 1.0000 0 1.008 6.488083 1.103329 0.447122
7 H 1.0000 0 1.008 6.379500 -1.764295 2.535423
8 H 1.0000 0 1.008 1.801040 -2.141211 1.880597
9 H 1.0000 0 1.008 2.523526 2.674914 -1.515404
10 H 1.0000 0 1.008 -1.938863 2.567759 -2.344963
11 H 1.0000 0 1.008 -2.259723 -2.231781 1.120364
12 H 1.0000 0 1.008 -6.783994 -2.065376 0.078677
13 H 1.0000 0 1.008 -6.252331 0.813790 -1.931522
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357040918023 0.00000000 0.00000000
C 2 1 0 1.449205710582 123.72331565 0.00000000
C 3 2 1 1.371916533796 126.94867287 180.00620499
C 4 3 2 1.448569149774 126.91824425 0.00000000
C 5 4 3 1.357480917023 123.73848194 179.98269685
H 1 2 3 1.103488619382 121.33199337 0.00000000
H 1 2 3 1.100957706711 121.81717590 179.98849390
H 2 1 3 1.104464825020 117.95690116 180.01283842
H 3 2 1 1.104689249698 115.42985046 0.00000000
H 4 3 2 1.104603526726 117.99159018 179.99223051
H 5 4 3 1.104092657247 118.21059288 0.00000000
H 6 5 4 1.100749804904 121.87993423 180.00850373
H 6 5 4 1.103340121004 121.11235675 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564435687589 0.00000000 0.00000000
C 2 1 0 2.738601904714 123.72331565 0.00000000
C 3 2 1 2.592546527473 126.94867287 180.00620499
C 4 3 2 2.737398979119 126.91824425 0.00000000
C 5 4 3 2.565267165198 123.73848194 179.98269685
H 1 2 3 2.085291282532 121.33199337 0.00000000
H 1 2 3 2.080508550713 121.81717590 179.98849390
H 2 1 3 2.087136043838 117.95690116 180.01283842
H 3 2 1 2.087560145017 115.42985046 0.00000000
H 4 3 2 2.087398152075 117.99159018 179.99223051
H 5 4 3 2.086432748669 118.21059288 0.00000000
H 6 5 4 2.080115673236 121.87993423 180.00850373
H 6 5 4 2.085010661265 121.11235675 0.00000000
************************************************************
* 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1703
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4563
la=0 lb=0: 559 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 192 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.60
MB left = 4090.40
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 194.903074683826 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.012e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 62247
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9057399189445903 0.00e+00 8.66e-04 3.28e-03 2.86e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9058026596743218 -6.27e-05 3.08e-04 1.33e-03 3.19e-04 0.1
3 -232.9058025757416601 8.39e-08 1.98e-04 8.91e-04 5.46e-04 0.0
4 -232.9058059664247651 -3.39e-06 1.63e-04 5.72e-04 2.85e-04 0.0
5 -232.9058064699077875 -5.03e-07 7.28e-05 5.12e-04 1.85e-04 0.0
6 -232.9058068604657876 -3.91e-07 8.08e-05 2.75e-04 1.36e-04 0.0
7 -232.9058070689206090 -2.08e-07 4.03e-05 2.42e-04 9.42e-05 0.1
8 -232.9058070870841277 -1.82e-08 4.44e-05 1.74e-04 9.22e-05 0.1
9 -232.9058071913999868 -1.04e-07 2.60e-05 1.62e-04 4.88e-05 0.1
10 -232.9058071762813995 1.51e-08 2.45e-05 8.62e-05 4.99e-05 0.1
11 -232.9058072464673899 -7.02e-08 7.21e-06 2.59e-05 5.76e-06 0.1
12 -232.9058072477145913 -1.25e-09 2.33e-06 1.31e-05 6.03e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90580724810971 Eh -6337.68922 eV
Components:
Nuclear Repulsion : 194.90307468382557 Eh 5303.58229 eV
Electronic Energy : -427.80888193193528 Eh -11641.27151 eV
One Electron Energy: -697.89511319946064 Eh -18990.69150 eV
Two Electron Energy: 270.08623126752536 Eh 7349.41999 eV
Virial components:
Potential Energy : -462.99465155083385 Eh -12598.72498 eV
Kinetic Energy : 230.08884430272414 Eh 6261.03576 eV
Virial Ratio : 2.01224293578388
DFT components:
N(Alpha) : 22.000022419979 electrons
N(Beta) : 22.000022419979 electrons
N(Total) : 44.000044839957 electrons
E(X) : -33.599105275478 Eh
E(C) : -1.417966259999 Eh
E(XC) : -35.017071535477 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2472e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3141e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3297e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7255e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.0297e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.9724e-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: 7.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010096431
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.915903678911
------------------------- --------------------
************************************************************
* 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 : 0.000308504 -0.000049166 0.000098967
2 C : 0.000241223 -0.000052671 0.000087829
3 C : 0.000130110 0.000131691 -0.000070434
4 C : -0.000101859 0.000126452 -0.000113790
5 C : -0.000254045 -0.000063835 -0.000004750
6 C : -0.000320712 -0.000063397 -0.000018574
7 H : 0.000065499 -0.000006726 0.000018278
8 H : 0.000055092 -0.000018927 0.000025142
9 H : 0.000073936 -0.000032224 0.000038751
10 H : 0.000028146 0.000048641 -0.000030056
11 H : -0.000017742 0.000047235 -0.000038368
12 H : -0.000081292 -0.000035653 0.000009678
13 H : -0.000059591 -0.000021597 0.000003776
14 H : -0.000067269 -0.000009823 -0.000006449
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 ... 0.0006869603
RMS gradient ... 0.0001060003
MAX gradient ... 0.0003207116
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000252548 -0.000139128 0.000156137
2 C : -0.002038136 0.000663930 -0.000910253
3 C : 0.002215569 -0.000282389 0.000651736
4 C : -0.001687084 0.000044966 -0.000380812
5 C : 0.002639238 0.001136697 -0.000304309
6 C : -0.001132389 -0.000346462 0.000027026
7 H : 0.000541831 0.000129453 0.000013012
8 H : 0.000599402 -0.000067514 0.000175694
9 H : 0.000599998 -0.000699059 0.000650070
10 H : 0.000483255 0.000153769 -0.000018678
11 H : -0.001151244 -0.000253010 -0.000054075
12 H : -0.000606395 -0.000422791 0.000198966
13 H : -0.000528697 -0.000067998 -0.000053971
14 H : -0.000187897 0.000149535 -0.000150544
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001457329 0.0001494915 0.0001946501
Norm of the Cartesian gradient ... 0.0053170022
RMS gradient ... 0.0008204313
MAX gradient ... 0.0026392382
-------
TIMINGS
-------
Total SCF gradient time .... 0.292 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 4.7%)
RI-J Coulomb gradient .... 0.096 sec ( 33.0%)
XC gradient .... 0.150 sec ( 51.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.915903679 Eh
Current gradient norm .... 0.005317002 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 .... 0.999848302
Lowest eigenvalues of augmented Hessian:
-0.000060313 0.016405876 0.018407273 0.028287414 0.028454583
Length of the computed step .... 0.017420276
The final length of the internal step .... 0.017420276
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0024393265
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0058740098 RMS(Int)= 1.2442371573
done
Storing new coordinates .... done
The predicted energy change is .... -0.000030166
Previously predicted energy change .... -0.000182598
Actually observed energy change .... -0.000221194
Ratio of predicted to observed change .... 1.211372039
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002211940 0.0000050000 NO
RMS gradient 0.0006674550 0.0001000000 NO
MAX gradient 0.0027350155 0.0003000000 NO
RMS step 0.0024393265 0.0020000000 NO
MAX step 0.0089200883 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.51
Max(Dihed) 0.01 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) 1.3570 0.001419 -0.0011 1.3560
2. B(C 2,C 1) 1.4492 0.000110 -0.0003 1.4489
3. B(C 3,C 2) 1.3719 0.002735 -0.0013 1.3706
4. B(C 4,C 3) 1.4486 -0.000531 0.0001 1.4487
5. B(C 5,C 4) 1.3575 0.001839 -0.0011 1.3564
6. B(H 6,C 0) 1.1035 0.000378 -0.0005 1.1030
7. B(H 7,C 0) 1.1010 0.000443 -0.0006 1.1004
8. B(H 8,C 1) 1.1045 0.000520 -0.0004 1.1041
9. B(H 9,C 2) 1.1047 0.000378 -0.0003 1.1044
10. B(H 10,C 3) 1.1046 0.000294 -0.0003 1.1043
11. B(H 11,C 4) 1.1041 0.000223 -0.0002 1.1039
12. B(H 12,C 5) 1.1007 0.000360 -0.0004 1.1004
13. B(H 13,C 5) 1.1033 0.000271 -0.0004 1.1029
14. A(H 6,C 0,H 7) 116.85 -0.000592 0.19 117.05
15. A(C 1,C 0,H 6) 121.33 0.000261 -0.08 121.25
16. A(C 1,C 0,H 7) 121.82 0.000331 -0.11 121.70
17. A(C 2,C 1,H 8) 118.32 0.001217 -0.51 117.81
18. A(C 0,C 1,H 8) 117.96 -0.000871 0.30 118.25
19. A(C 0,C 1,C 2) 123.72 -0.000345 0.21 123.94
20. A(C 3,C 2,H 9) 117.62 0.000069 -0.02 117.60
21. A(C 1,C 2,H 9) 115.43 -0.000643 0.01 115.44
22. A(C 1,C 2,C 3) 126.95 0.000575 0.02 126.97
23. A(C 2,C 3,C 4) 126.92 0.000448 0.01 126.93
24. A(C 4,C 3,H 10) 115.09 -0.001413 0.31 115.40
25. A(C 2,C 3,H 10) 117.99 0.000966 -0.32 117.67
26. A(C 5,C 4,H 11) 118.05 -0.000609 0.28 118.33
27. A(C 3,C 4,H 11) 118.21 0.000920 -0.38 117.83
28. A(C 3,C 4,C 5) 123.74 -0.000310 0.10 123.84
29. A(H 12,C 5,H 13) 117.01 -0.000340 0.09 117.09
30. A(C 4,C 5,H 13) 121.11 -0.000149 0.09 121.20
31. A(C 4,C 5,H 12) 121.88 0.000489 -0.17 121.71
32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00
33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 0.00 179.99
34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01
35. D(H 8,C 1,C 0,H 6) -180.00 0.000002 -0.00 -180.00
36. D(C 3,C 2,C 1,H 8) -0.01 -0.000003 0.01 0.00
37. D(H 9,C 2,C 1,C 0) -0.01 -0.000001 0.01 -0.00
38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.99
39. D(H 9,C 2,C 1,H 8) 179.98 -0.000004 0.01 179.99
40. D(H 10,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01
41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99
42. D(C 4,C 3,C 2,H 9) -179.98 0.000000 0.00 -179.98
43. D(C 4,C 3,C 2,C 1) 0.00 -0.000000 0.00 0.00
44. D(H 11,C 4,C 3,C 2) -0.01 0.000002 -0.01 -0.02
45. D(C 5,C 4,C 3,H 10) -0.01 0.000001 -0.01 -0.02
46. D(C 5,C 4,C 3,C 2) 179.98 0.000001 -0.01 179.98
47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.01 -180.01
48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 0.00 -180.00
49. D(H 13,C 5,C 4,C 3) 0.01 0.000000 0.00 0.01
50. D(H 12,C 5,C 4,H 11) -0.00 -0.000002 0.00 0.00
51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.774 %)
Internal coordinates : 0.000 s ( 0.774 %)
B/P matrices and projection : 0.001 s (21.908 %)
Hessian update/contruction : 0.000 s ( 6.627 %)
Making the step : 0.001 s (14.780 %)
Converting the step to Cartesian: 0.000 s ( 1.571 %)
Storing new data : 0.000 s ( 0.934 %)
Checking convergence : 0.000 s ( 1.526 %)
Final printing : 0.002 s (51.059 %)
Total time : 0.004 s
Time for energy+gradient : 3.880 s
Time for complete geometry iter : 4.440 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.833899 -0.218608 0.705208
C 1.496758 -0.307570 0.498267
C 0.743650 0.611332 -0.331093
C -0.603365 0.580197 -0.582304
C -1.562038 -0.378527 -0.071967
C -2.886709 -0.349793 -0.362096
H 3.433154 0.581302 0.238675
H 3.369402 -0.937513 1.343353
H 0.945295 -1.128143 0.989712
H 1.333686 1.416689 -0.803247
H -1.020204 1.361648 -1.241934
H -1.188385 -1.177589 0.591672
H -3.584367 -1.096665 0.045652
H -3.310776 0.427277 -1.019896
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.355293 -0.413109 1.332649
1 C 6.0000 0 12.011 2.828462 -0.581224 0.941587
2 C 6.0000 0 12.011 1.405296 1.155250 -0.625674
3 C 6.0000 0 12.011 -1.140195 1.096414 -1.100395
4 C 6.0000 0 12.011 -2.951825 -0.715313 -0.135999
5 C 6.0000 0 12.011 -5.455089 -0.661013 -0.684262
6 H 1.0000 0 1.008 6.487721 1.098501 0.451031
7 H 1.0000 0 1.008 6.367247 -1.771642 2.538568
8 H 1.0000 0 1.008 1.786349 -2.131882 1.870285
9 H 1.0000 0 1.008 2.520301 2.677155 -1.517917
10 H 1.0000 0 1.008 -1.927906 2.573143 -2.346916
11 H 1.0000 0 1.008 -2.245721 -2.225321 1.118097
12 H 1.0000 0 1.008 -6.773473 -2.072397 0.086271
13 H 1.0000 0 1.008 -6.256460 0.807437 -1.927323
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355981571561 0.00000000 0.00000000
C 2 1 0 1.448926494825 123.93794960 0.00000000
C 3 2 1 1.370593660221 126.96544654 180.01162282
C 4 3 2 1.448672015170 126.93019613 0.00000000
C 5 4 3 1.356374756946 123.84303587 179.97627158
H 1 2 3 1.103002705315 121.25010296 0.00000000
H 1 2 3 1.100370984277 121.70445182 179.98873788
H 2 1 3 1.104069671298 118.25335120 180.00772522
H 3 2 1 1.104387528367 115.43561617 0.00000000
H 4 3 2 1.104324997324 117.66960143 179.99229581
H 5 4 3 1.103871820829 117.82938543 0.00000000
H 6 5 4 1.100365515819 121.70614821 180.00958157
H 6 5 4 1.102892213760 121.19952747 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.562433812895 0.00000000 0.00000000
C 2 1 0 2.738074263401 123.93794960 0.00000000
C 3 2 1 2.590046658706 126.96544654 180.01162282
C 4 3 2 2.737593366548 126.93019613 0.00000000
C 5 4 3 2.563176825592 123.84303587 179.97627158
H 1 2 3 2.084373038020 121.25010296 0.00000000
H 1 2 3 2.079399805996 121.70445182 179.98873788
H 2 1 3 2.086389311522 118.25335120 180.00772522
H 3 2 1 2.086989974332 115.43561617 0.00000000
H 4 3 2 2.086871807786 117.66960143 179.99229581
H 5 4 3 2.086015428319 117.82938543 0.00000000
H 6 5 4 2.079389472109 121.70614821 180.00958157
H 6 5 4 2.084164239241 121.19952747 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1704
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4563
la=0 lb=0: 559 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 193 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.60
MB left = 4090.40
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 194.993251714658 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.009e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 62246
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
Grids setup in 0.3 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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9058257591661345 0.00e+00 3.48e-04 1.45e-03 9.14e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9058406514865851 -1.49e-05 1.11e-04 5.00e-04 1.37e-04 0.0
3 -232.9058407899905205 -1.39e-07 7.41e-05 3.90e-04 2.56e-04 0.0
4 -232.9058411366680161 -3.47e-07 6.19e-05 1.89e-04 1.60e-04 0.0
5 -232.9058413911425873 -2.54e-07 2.65e-05 1.62e-04 5.74e-05 0.0
6 -232.9058414480189754 -5.69e-08 1.91e-05 1.11e-04 3.66e-05 0.0
7 -232.9058414581993475 -1.02e-08 1.44e-05 1.07e-04 4.50e-05 0.0
8 -232.9058414691911025 -1.10e-08 1.24e-05 5.12e-05 2.95e-05 0.0
9 -232.9058414760546043 -6.86e-09 7.95e-06 4.84e-05 2.30e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90584147621297 Eh -6337.69015 eV
Components:
Nuclear Repulsion : 194.99325171465790 Eh 5306.03613 eV
Electronic Energy : -427.89909319087087 Eh -11643.72628 eV
One Electron Energy: -698.07146666327048 Eh -18995.49032 eV
Two Electron Energy: 270.17237347239961 Eh 7351.76404 eV
Virial components:
Potential Energy : -463.00741310424064 Eh -12599.07224 eV
Kinetic Energy : 230.10157162802764 Eh 6261.38209 eV
Virial Ratio : 2.01218709558716
DFT components:
N(Alpha) : 22.000023598067 electrons
N(Beta) : 22.000023598067 electrons
N(Total) : 44.000047196134 electrons
E(X) : -33.602180107366 Eh
E(C) : -1.418160040033 Eh
E(XC) : -35.020340147398 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.8635e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8446e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.9505e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.9101e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2980e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.8899e-05 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: 7.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010101329
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.915942805260
------------------------- --------------------
************************************************************
* 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 : 0.000309016 -0.000049543 0.000099368
2 C : 0.000240991 -0.000052560 0.000087694
3 C : 0.000129768 0.000131799 -0.000070600
4 C : -0.000101456 0.000126434 -0.000113713
5 C : -0.000253757 -0.000064011 -0.000004568
6 C : -0.000321448 -0.000063910 -0.000018327
7 H : 0.000065532 -0.000006838 0.000018374
8 H : 0.000055146 -0.000018991 0.000025205
9 H : 0.000073950 -0.000031795 0.000038434
10 H : 0.000028101 0.000048771 -0.000030165
11 H : -0.000017549 0.000047596 -0.000038598
12 H : -0.000081289 -0.000035414 0.000009500
13 H : -0.000059645 -0.000021642 0.000003804
14 H : -0.000067360 -0.000009895 -0.000006408
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 ... 0.0006873842
RMS gradient ... 0.0001060657
MAX gradient ... 0.0003214481
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000067851 -0.000146483 0.000123318
2 C : -0.000396281 0.000815447 -0.000683985
3 C : 0.000651286 -0.000511596 0.000502305
4 C : -0.000862076 -0.000315013 0.000050737
5 C : 0.001092645 0.000623074 -0.000238320
6 C : -0.000537780 0.000015225 -0.000118389
7 H : 0.000219806 -0.000000464 0.000042236
8 H : 0.000200095 0.000036709 0.000018900
9 H : 0.000076609 -0.000219870 0.000190432
10 H : 0.000365425 -0.000036720 0.000095424
11 H : -0.000510404 -0.000143452 -0.000005485
12 H : -0.000069891 -0.000105176 0.000072911
13 H : -0.000162404 0.000011796 -0.000036752
14 H : -0.000134880 -0.000023476 -0.000013333
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001643280 0.0001618246 0.0002099454
Norm of the Cartesian gradient ... 0.0023941845
RMS gradient ... 0.0003694307
MAX gradient ... 0.0010926450
-------
TIMINGS
-------
Total SCF gradient time .... 0.376 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.016 sec ( 4.2%)
RI-J Coulomb gradient .... 0.094 sec ( 25.0%)
XC gradient .... 0.235 sec ( 62.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.915942805 Eh
Current gradient norm .... 0.002394184 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 .... 0.999969789
Lowest eigenvalues of augmented Hessian:
-0.000014144 0.016405583 0.018406190 0.028287095 0.028454523
Length of the computed step .... 0.007773308
The final length of the internal step .... 0.007773308
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010884809
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0038140050 RMS(Int)= 0.8797886847
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007073
Previously predicted energy change .... -0.000030166
Actually observed energy change .... -0.000039126
Ratio of predicted to observed change .... 1.297055065
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000391263 0.0000050000 NO
RMS gradient 0.0003076332 0.0001000000 NO
MAX gradient 0.0012158771 0.0003000000 NO
RMS step 0.0010884809 0.0020000000 YES
MAX step 0.0034372786 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.20
Max(Dihed) 0.01 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) 1.3560 0.000500 -0.0006 1.3554
2. B(C 2,C 1) 1.4489 -0.000383 0.0005 1.4494
3. B(C 3,C 2) 1.3706 0.001216 -0.0011 1.3695
4. B(C 4,C 3) 1.4487 -0.000601 0.0008 1.4495
5. B(C 5,C 4) 1.3564 0.000854 -0.0009 1.3555
6. B(H 6,C 0) 1.1030 0.000097 -0.0002 1.1028
7. B(H 7,C 0) 1.1004 0.000088 -0.0002 1.1002
8. B(H 8,C 1) 1.1041 0.000213 -0.0004 1.1037
9. B(H 9,C 2) 1.1044 0.000127 -0.0002 1.1042
10. B(H 10,C 3) 1.1043 0.000095 -0.0002 1.1042
11. B(H 11,C 4) 1.1039 0.000094 -0.0002 1.1037
12. B(H 12,C 5) 1.1004 0.000078 -0.0001 1.1002
13. B(H 13,C 5) 1.1029 0.000048 -0.0001 1.1028
14. A(H 6,C 0,H 7) 117.05 -0.000267 0.10 117.14
15. A(C 1,C 0,H 6) 121.25 0.000157 -0.05 121.20
16. A(C 1,C 0,H 7) 121.70 0.000110 -0.05 121.66
17. A(C 2,C 1,H 8) 117.81 0.000115 -0.13 117.68
18. A(C 0,C 1,H 8) 118.25 -0.000332 0.12 118.38
19. A(C 0,C 1,C 2) 123.94 0.000217 0.01 123.95
20. A(C 3,C 2,H 9) 117.60 0.000141 -0.04 117.56
21. A(C 1,C 2,H 9) 115.44 -0.000612 0.11 115.55
22. A(C 1,C 2,C 3) 126.97 0.000471 -0.07 126.89
23. A(C 2,C 3,C 4) 126.93 0.000345 -0.05 126.88
24. A(C 4,C 3,H 10) 115.40 -0.000713 0.20 115.60
25. A(C 2,C 3,H 10) 117.67 0.000368 -0.14 117.52
26. A(C 5,C 4,H 11) 118.33 -0.000064 0.07 118.40
27. A(C 3,C 4,H 11) 117.83 0.000167 -0.11 117.72
28. A(C 3,C 4,C 5) 123.84 -0.000103 0.04 123.88
29. A(H 12,C 5,H 13) 117.09 -0.000193 0.06 117.15
30. A(C 4,C 5,H 13) 121.20 0.000072 0.00 121.20
31. A(C 4,C 5,H 12) 121.71 0.000121 -0.06 121.64
32. D(H 8,C 1,C 0,H 7) -0.00 0.000002 -0.00 -0.01
33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 0.00 179.99
34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01
35. D(H 8,C 1,C 0,H 6) 180.00 0.000001 -0.00 180.00
36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.01 0.02
37. D(H 9,C 2,C 1,C 0) -0.00 -0.000002 0.01 0.01
38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.98
39. D(H 9,C 2,C 1,H 8) 179.99 -0.000003 0.01 180.00
40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01
41. D(H 10,C 3,C 2,C 1) 179.99 -0.000001 0.00 179.99
42. D(C 4,C 3,C 2,H 9) -179.98 -0.000000 0.00 -179.98
43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00
44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.01 -0.02
45. D(C 5,C 4,C 3,H 10) -0.02 0.000001 -0.00 -0.02
46. D(C 5,C 4,C 3,C 2) 179.98 0.000001 -0.00 179.97
47. D(H 11,C 4,C 3,H 10) 179.99 0.000001 -0.01 179.99
48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.01 0.000000 -0.00 0.01
50. D(H 12,C 5,C 4,H 11) 0.00 -0.000001 0.00 0.00
51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.279 %)
Internal coordinates : 0.000 s ( 0.279 %)
B/P matrices and projection : 0.000 s ( 6.598 %)
Hessian update/contruction : 0.000 s ( 2.300 %)
Making the step : 0.001 s (22.588 %)
Converting the step to Cartesian: 0.000 s ( 0.537 %)
Storing new data : 0.000 s ( 0.365 %)
Checking convergence : 0.000 s ( 0.430 %)
Final printing : 0.003 s (66.581 %)
Total time : 0.005 s
Time for energy+gradient : 3.789 s
Time for complete geometry iter : 4.458 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.831738 -0.219847 0.705792
C 1.495254 -0.307339 0.497715
C 0.743411 0.612792 -0.332299
C -0.602516 0.581707 -0.583321
C -1.560788 -0.378129 -0.072020
C -2.884944 -0.351115 -0.360665
H 3.431295 0.579807 0.239701
H 3.365052 -0.939797 1.344251
H 0.940684 -1.126489 0.987223
H 1.332680 1.418254 -0.804727
H -1.016719 1.364129 -1.243172
H -1.184258 -1.175942 0.591199
H -3.580297 -1.099159 0.048478
H -3.310591 0.425165 -1.018153
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.351209 -0.415451 1.333753
1 C 6.0000 0 12.011 2.825621 -0.580787 0.940545
2 C 6.0000 0 12.011 1.404842 1.158009 -0.627954
3 C 6.0000 0 12.011 -1.138589 1.099267 -1.102317
4 C 6.0000 0 12.011 -2.949463 -0.714560 -0.136098
5 C 6.0000 0 12.011 -5.451753 -0.663512 -0.681558
6 H 1.0000 0 1.008 6.484207 1.095677 0.452970
7 H 1.0000 0 1.008 6.359026 -1.775960 2.540267
8 H 1.0000 0 1.008 1.777635 -2.128756 1.865581
9 H 1.0000 0 1.008 2.518401 2.680112 -1.520713
10 H 1.0000 0 1.008 -1.921320 2.577829 -2.349254
11 H 1.0000 0 1.008 -2.237924 -2.222208 1.117203
12 H 1.0000 0 1.008 -6.765781 -2.077109 0.091609
13 H 1.0000 0 1.008 -6.256111 0.803446 -1.924029
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355411225783 0.00000000 0.00000000
C 2 1 0 1.449425454927 123.94572322 0.00000000
C 3 2 1 1.369487304190 126.89491875 180.01941524
C 4 3 2 1.449483044945 126.87798297 0.00000000
C 5 4 3 1.355519404172 123.88348299 179.97169466
H 1 2 3 1.102794602505 121.19835019 0.00000000
H 1 2 3 1.100173993679 121.65695731 179.98911897
H 2 1 3 1.103708341719 118.37668336 180.00296966
H 3 2 1 1.104171813528 115.54830112 0.00000000
H 4 3 2 1.104151506332 117.52487300 179.99395263
H 5 4 3 1.103693407233 117.71650174 0.00000000
H 6 5 4 1.100219628967 121.64489529 180.01043608
H 6 5 4 1.102758993052 121.20098304 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561356015573 0.00000000 0.00000000
C 2 1 0 2.739017161345 123.94572322 0.00000000
C 3 2 1 2.587955948801 126.89491875 180.01941524
C 4 3 2 2.739125990708 126.87798297 0.00000000
C 5 4 3 2.561560443101 123.88348299 179.97169466
H 1 2 3 2.083979780700 121.19835019 0.00000000
H 1 2 3 2.079027547715 121.65695731 179.98911897
H 2 1 3 2.085706497573 118.37668336 180.00296966
H 3 2 1 2.086582332363 115.54830112 0.00000000
H 4 3 2 2.086543957324 117.52487300 179.99395263
H 5 4 3 2.085678275484 117.71650174 0.00000000
H 6 5 4 2.079113785912 121.64489529 180.01043608
H 6 5 4 2.083912488587 121.20098304 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1704
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4563
la=0 lb=0: 559 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 193 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.60
MB left = 4090.40
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.054814395211 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.008e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 62245
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9058398561446950 0.00e+00 1.69e-04 7.52e-04 9.77e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9058447324508450 -4.88e-06 6.84e-05 3.30e-04 1.05e-04 0.1
3 -232.9058447999534280 -6.75e-08 4.34e-05 2.86e-04 1.62e-04 0.0
4 -232.9058449498563448 -1.50e-07 3.63e-05 1.39e-04 1.22e-04 0.0
5 -232.9058450624619638 -1.13e-07 1.74e-05 1.12e-04 3.43e-05 0.0
6 -232.9058450811413934 -1.87e-08 1.13e-05 4.78e-05 3.40e-05 0.0
7 -232.9058450919266932 -1.08e-08 7.93e-06 5.03e-05 2.04e-05 0.0
8 -232.9058450964056135 -4.48e-09 4.92e-06 1.91e-05 1.24e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90584510031502 Eh -6337.69025 eV
Components:
Nuclear Repulsion : 195.05481439521131 Eh 5307.71134 eV
Electronic Energy : -427.96065949552633 Eh -11645.40159 eV
One Electron Energy: -698.19491603592746 Eh -18998.84955 eV
Two Electron Energy: 270.23425654040113 Eh 7353.44796 eV
Virial components:
Potential Energy : -463.01427512867934 Eh -12599.25896 eV
Kinetic Energy : 230.10843002836432 Eh 6261.56871 eV
Virial Ratio : 2.01215694301858
DFT components:
N(Alpha) : 22.000023798613 electrons
N(Beta) : 22.000023798613 electrons
N(Total) : 44.000047597226 electrons
E(X) : -33.603748607885 Eh
E(C) : -1.418259740909 Eh
E(XC) : -35.022008348794 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.4789e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9125e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9164e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.3238e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2367e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0941e-05 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: 7.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.010106038
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.915951138063
------------------------- --------------------
************************************************************
* 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 : 0.000309506 -0.000049838 0.000099705
2 C : 0.000240784 -0.000052642 0.000087698
3 C : 0.000129744 0.000132043 -0.000070805
4 C : -0.000101277 0.000126682 -0.000113876
5 C : -0.000253592 -0.000064108 -0.000004462
6 C : -0.000322095 -0.000064323 -0.000018135
7 H : 0.000065559 -0.000006919 0.000018448
8 H : 0.000055190 -0.000019050 0.000025263
9 H : 0.000073965 -0.000031680 0.000038344
10 H : 0.000028074 0.000048930 -0.000030291
11 H : -0.000017418 0.000047882 -0.000038785
12 H : -0.000081330 -0.000035317 0.000009421
13 H : -0.000059686 -0.000021690 0.000003836
14 H : -0.000067423 -0.000009970 -0.000006360
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 ... 0.0006880590
RMS gradient ... 0.0001061698
MAX gradient ... 0.0003220953
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000107771 -0.000078635 0.000036522
2 C : 0.000129242 0.000371730 -0.000246112
3 C : -0.000258708 -0.000227822 0.000109990
4 C : 0.000078347 -0.000096979 0.000082106
5 C : 0.000076174 0.000104050 -0.000059770
6 C : 0.000024723 0.000052876 -0.000032800
7 H : 0.000056974 -0.000035084 0.000033935
8 H : 0.000024981 0.000052441 -0.000027299
9 H : -0.000009832 -0.000003568 0.000010967
10 H : 0.000142741 -0.000064863 0.000068353
11 H : -0.000111910 -0.000064011 0.000015620
12 H : 0.000025000 0.000006668 0.000008237
13 H : -0.000011010 0.000026873 -0.000016041
14 H : -0.000058951 -0.000043676 0.000016292
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001743964 0.0001713992 0.0002221291
Norm of the Cartesian gradient ... 0.0006899804
RMS gradient ... 0.0001064663
MAX gradient ... 0.0003717303
-------
TIMINGS
-------
Total SCF gradient time .... 0.295 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 4.8%)
RI-J Coulomb gradient .... 0.082 sec ( 27.7%)
XC gradient .... 0.167 sec ( 56.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.915951138 Eh
Current gradient norm .... 0.000689980 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 .... 0.999997682
Lowest eigenvalues of augmented Hessian:
-0.000001163 0.016404937 0.018402275 0.028287006 0.028454631
Length of the computed step .... 0.002153302
The final length of the internal step .... 0.002153302
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0003015226
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0008363909 RMS(Int)= 0.0003015181
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000582
Previously predicted energy change .... -0.000007073
Actually observed energy change .... -0.000008333
Ratio of predicted to observed change .... 1.178178488
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000083328 0.0000050000 NO
RMS gradient 0.0000800794 0.0001000000 YES
MAX gradient 0.0002498176 0.0003000000 YES
RMS step 0.0003015226 0.0020000000 YES
MAX step 0.0010045462 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.06
Max(Dihed) 0.01 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3554 -0.000025 -0.0000 1.3554
2. B(C 2,C 1) 1.4494 -0.000241 0.0003 1.4497
3. B(C 3,C 2) 1.3695 -0.000024 -0.0001 1.3694
4. B(C 4,C 3) 1.4495 -0.000179 0.0003 1.4498
5. B(C 5,C 4) 1.3555 0.000054 -0.0001 1.3554
6. B(H 6,C 0) 1.1028 -0.000014 -0.0000 1.1028
7. B(H 7,C 0) 1.1002 -0.000034 0.0000 1.1002
8. B(H 8,C 1) 1.1037 0.000015 -0.0001 1.1036
9. B(H 9,C 2) 1.1042 -0.000001 -0.0000 1.1041
10. B(H 10,C 3) 1.1042 -0.000012 -0.0000 1.1041
11. B(H 11,C 4) 1.1037 0.000006 -0.0000 1.1037
12. B(H 12,C 5) 1.1002 -0.000021 0.0000 1.1002
13. B(H 13,C 5) 1.1028 -0.000013 0.0000 1.1028
14. A(H 6,C 0,H 7) 117.14 -0.000086 0.03 117.17
15. A(C 1,C 0,H 6) 121.20 0.000077 -0.02 121.18
16. A(C 1,C 0,H 7) 121.66 0.000010 -0.01 121.65
17. A(C 2,C 1,H 8) 117.68 -0.000107 0.01 117.69
18. A(C 0,C 1,H 8) 118.38 -0.000099 0.02 118.40
19. A(C 0,C 1,C 2) 123.95 0.000207 -0.04 123.91
20. A(C 3,C 2,H 9) 117.56 0.000115 -0.03 117.53
21. A(C 1,C 2,H 9) 115.55 -0.000250 0.06 115.61
22. A(C 1,C 2,C 3) 126.89 0.000135 -0.03 126.86
23. A(C 2,C 3,C 4) 126.88 0.000087 -0.02 126.86
24. A(C 4,C 3,H 10) 115.60 -0.000174 0.05 115.65
25. A(C 2,C 3,H 10) 117.52 0.000087 -0.03 117.50
26. A(C 5,C 4,H 11) 118.40 0.000041 -0.00 118.40
27. A(C 3,C 4,H 11) 117.72 -0.000008 -0.00 117.71
28. A(C 3,C 4,C 5) 123.88 -0.000034 0.01 123.89
29. A(H 12,C 5,H 13) 117.15 -0.000071 0.02 117.17
30. A(C 4,C 5,H 13) 121.20 0.000073 -0.02 121.19
31. A(C 4,C 5,H 12) 121.64 -0.000002 -0.00 121.64
32. D(H 8,C 1,C 0,H 7) -0.01 0.000000 -0.00 -0.01
33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 -0.00 179.99
34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01
35. D(H 8,C 1,C 0,H 6) 180.00 0.000000 -0.00 179.99
36. D(C 3,C 2,C 1,H 8) 0.02 -0.000002 0.01 0.02
37. D(H 9,C 2,C 1,C 0) 0.01 -0.000001 0.01 0.01
38. D(C 3,C 2,C 1,C 0) -179.98 -0.000002 0.01 -179.97
39. D(H 9,C 2,C 1,H 8) -180.00 -0.000002 0.01 -179.99
40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01
41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99
42. D(C 4,C 3,C 2,H 9) -179.98 -0.000001 0.00 -179.98
43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00
44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.00 -0.03
45. D(C 5,C 4,C 3,H 10) -0.02 0.000001 -0.00 -0.02
46. D(C 5,C 4,C 3,C 2) 179.97 0.000001 -0.00 179.97
47. D(H 11,C 4,C 3,H 10) 179.99 0.000000 -0.00 179.98
48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.01 -0.000000 0.00 0.01
50. D(H 12,C 5,C 4,H 11) 0.00 -0.000000 0.00 0.01
51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.324 %)
Internal coordinates : 0.000 s ( 0.280 %)
B/P matrices and projection : 0.000 s ( 7.400 %)
Hessian update/contruction : 0.000 s ( 2.675 %)
Making the step : 0.000 s ( 4.746 %)
Converting the step to Cartesian: 0.000 s ( 0.539 %)
Storing new data : 0.000 s ( 0.367 %)
Checking convergence : 0.000 s ( 0.712 %)
Final printing : 0.004 s (82.956 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 6 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.831189 -0.220113 0.705959
C 1.494764 -0.307656 0.497770
C 0.743541 0.613147 -0.332614
C -0.602270 0.582178 -0.583690
C -1.560445 -0.378021 -0.072057
C -2.884566 -0.351423 -0.360288
H 3.430437 0.579731 0.239815
H 3.364391 -0.940147 1.344460
H 0.939839 -1.126666 0.986945
H 1.332463 1.418726 -0.805198
H -1.015894 1.364842 -1.243608
H -1.183558 -1.175687 0.591085
H -3.579516 -1.099691 0.049151
H -3.310374 0.424815 -1.017727
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.350171 -0.415954 1.334069
1 C 6.0000 0 12.011 2.824694 -0.581385 0.940648
2 C 6.0000 0 12.011 1.405089 1.158680 -0.628550
3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014
4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136169
5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846
6 H 1.0000 0 1.008 6.482586 1.095533 0.453185
7 H 1.0000 0 1.008 6.357778 -1.776620 2.540660
8 H 1.0000 0 1.008 1.776039 -2.129089 1.865055
9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604
10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350078
11 H 1.0000 0 1.008 -2.236601 -2.221727 1.116988
12 H 1.0000 0 1.008 -6.764304 -2.078115 0.092882
13 H 1.0000 0 1.008 -6.255700 0.802785 -1.923225
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355373579428 0.00000000 0.00000000
C 2 1 0 1.449741903497 123.90997326 0.00000000
C 3 2 1 1.369381211527 126.86365461 180.02629988
C 4 3 2 1.449775834794 126.85632155 0.00000000
C 5 4 3 1.355389483180 123.89147760 179.96779927
H 1 2 3 1.102787380105 121.17918666 0.00000000
H 1 2 3 1.100198408521 121.65071188 179.98876784
H 2 1 3 1.103635198436 118.40067245 180.00213132
H 3 2 1 1.104138647508 115.60585733 0.00000000
H 4 3 2 1.104146460595 117.49775634 179.99414167
H 5 4 3 1.103663140687 117.71221934 359.97387871
H 6 5 4 1.100227026133 121.64036909 180.01132913
H 6 5 4 1.102762016093 121.18570134 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561284874271 0.00000000 0.00000000
C 2 1 0 2.739615162479 123.90997326 0.00000000
C 3 2 1 2.587755462724 126.86365461 180.02629988
C 4 3 2 2.739679283338 126.85632155 0.00000000
C 5 4 3 2.561314928007 123.89147760 179.96779927
H 1 2 3 2.083966132343 121.17918666 0.00000000
H 1 2 3 2.079073685082 121.65071188 179.98876784
H 2 1 3 2.085568276800 118.40067245 180.00213132
H 3 2 1 2.086519657668 115.60585733 0.00000000
H 4 3 2 2.086534422263 117.49775634 179.99414167
H 5 4 3 2.085621080002 117.71221934 359.97387871
H 6 5 4 2.079127764530 121.64036909 180.01132913
H 6 5 4 2.083918201306 121.18570134 0.00000000
---------------------
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
Atom 12H basis set group => 2
Atom 13H 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
Atom 12H basis set group => 2
Atom 13H 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1704
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4563
la=0 lb=0: 559 shell pairs
la=1 lb=0: 634 shell pairs
la=1 lb=1: 193 shell pairs
la=2 lb=0: 188 shell pairs
la=2 lb=1: 110 shell pairs
la=2 lb=2: 20 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.60
MB left = 4090.40
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059564004518 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.008e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.002 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 62244
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4446
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 382
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 124
Nuclear Repulsion ENuc .... 195.0595640045 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9058446587573030 0.00e+00 4.34e-05 1.52e-04 2.51e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9058449305472891 -2.72e-07 2.02e-05 5.82e-05 2.91e-05 0.1
3 -232.9058449380976867 -7.55e-09 1.28e-05 6.74e-05 4.22e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90584494489832 Eh -6337.69024 eV
Components:
Nuclear Repulsion : 195.05956400451765 Eh 5307.84058 eV
Electronic Energy : -427.96540894941597 Eh -11645.53082 eV
One Electron Energy: -698.20466306394792 Eh -18999.11478 eV
Two Electron Energy: 270.23925411453195 Eh 7353.58395 eV
Virial components:
Potential Energy : -463.01416530753261 Eh -12599.25597 eV
Kinetic Energy : 230.10832036263429 Eh 6261.56573 eV
Virial Ratio : 2.01215742472004
DFT components:
N(Alpha) : 22.000023806995 electrons
N(Beta) : 22.000023806995 electrons
N(Total) : 44.000047613990 electrons
E(X) : -33.603716627273 Eh
E(C) : -1.418258100955 Eh
E(XC) : -35.021974728228 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.5504e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.7351e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2800e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3184e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2198e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4599e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.907703 -269.6023
1 2.0000 -9.907641 -269.6006
2 2.0000 -9.906642 -269.5734
3 2.0000 -9.906377 -269.5662
4 2.0000 -9.901606 -269.4364
5 2.0000 -9.901593 -269.4360
6 2.0000 -0.735808 -20.0223
7 2.0000 -0.695597 -18.9282
8 2.0000 -0.641873 -17.4662
9 2.0000 -0.550598 -14.9825
10 2.0000 -0.517210 -14.0740
11 2.0000 -0.468486 -12.7482
12 2.0000 -0.436927 -11.8894
13 2.0000 -0.408682 -11.1208
14 2.0000 -0.377349 -10.2682
15 2.0000 -0.354214 -9.6387
16 2.0000 -0.336268 -9.1503
17 2.0000 -0.326381 -8.8813
18 2.0000 -0.307197 -8.3593
19 2.0000 -0.292333 -7.9548
20 2.0000 -0.260229 -7.0812
21 2.0000 -0.193289 -5.2597
22 0.0000 -0.082948 -2.2571
23 0.0000 -0.012853 -0.3497
24 0.0000 0.039496 1.0747
25 0.0000 0.061449 1.6721
26 0.0000 0.061476 1.6728
27 0.0000 0.067928 1.8484
28 0.0000 0.088555 2.4097
29 0.0000 0.093231 2.5370
30 0.0000 0.123411 3.3582
31 0.0000 0.141824 3.8592
32 0.0000 0.179566 4.8862
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.048705
1 C : -0.014863
2 C : -0.006347
3 C : -0.006131
4 C : -0.014922
5 C : -0.048726
6 H : 0.029774
7 H : 0.035122
8 H : 0.007659
9 H : -0.002767
10 H : -0.002736
11 H : 0.007758
12 H : 0.035114
13 H : 0.029772
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.142235 s : 3.142235
pz : 0.968449 p : 2.884075
px : 0.973325
py : 0.942301
dz2 : 0.001498 d : 0.022394
dxz : 0.006251
dyz : 0.001752
dx2y2 : 0.004760
dxy : 0.008133
1 C s : 3.141519 s : 3.141519
pz : 0.958087 p : 2.840628
px : 0.939488
py : 0.943053
dz2 : 0.003840 d : 0.032716
dxz : 0.008375
dyz : 0.003469
dx2y2 : 0.006984
dxy : 0.010049
2 C s : 3.153473 s : 3.153473
pz : 0.954590 p : 2.821410
px : 0.944917
py : 0.921903
dz2 : 0.003715 d : 0.031464
dxz : 0.008069
dyz : 0.003375
dx2y2 : 0.006753
dxy : 0.009552
3 C s : 3.153403 s : 3.153403
pz : 0.952097 p : 2.821267
px : 0.946994
py : 0.922175
dz2 : 0.002857 d : 0.031461
dxz : 0.007782
dyz : 0.003614
dx2y2 : 0.007735
dxy : 0.009474
4 C s : 3.141475 s : 3.141475
pz : 0.954346 p : 2.840734
px : 0.942753
py : 0.943635
dz2 : 0.002981 d : 0.032713
dxz : 0.008133
dyz : 0.003829
dx2y2 : 0.007930
dxy : 0.009840
5 C s : 3.142253 s : 3.142253
pz : 0.969149 p : 2.884079
px : 0.972764
py : 0.942165
dz2 : 0.001643 d : 0.022394
dxz : 0.006015
dyz : 0.001961
dx2y2 : 0.004814
dxy : 0.007961
6 H s : 0.947090 s : 0.947090
pz : 0.006450 p : 0.023137
px : 0.007121
py : 0.009565
7 H s : 0.941689 s : 0.941689
pz : 0.008060 p : 0.023188
px : 0.006427
py : 0.008701
8 H s : 0.969819 s : 0.969819
pz : 0.006330 p : 0.022522
px : 0.006522
py : 0.009670
9 H s : 0.980444 s : 0.980444
pz : 0.006216 p : 0.022323
px : 0.006633
py : 0.009474
10 H s : 0.980411 s : 0.980411
pz : 0.008038 p : 0.022325
px : 0.005126
py : 0.009162
11 H s : 0.969721 s : 0.969721
pz : 0.008007 p : 0.022522
px : 0.005133
py : 0.009381
12 H s : 0.941699 s : 0.941699
pz : 0.006154 p : 0.023187
px : 0.008004
py : 0.009030
13 H s : 0.947091 s : 0.947091
pz : 0.008142 p : 0.023137
px : 0.005723
py : 0.009273
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.050225
1 C : -0.037894
2 C : -0.034260
3 C : -0.034260
4 C : -0.037875
5 C : -0.050229
6 H : 0.027066
7 H : 0.029968
8 H : 0.031484
9 H : 0.033833
10 H : 0.033851
11 H : 0.031514
12 H : 0.029962
13 H : 0.027064
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.901588 s : 2.901588
pz : 1.000920 p : 3.086014
px : 1.064179
py : 1.020915
dz2 : 0.004344 d : 0.062623
dxz : 0.015918
dyz : 0.005147
dx2y2 : 0.015121
dxy : 0.022093
1 C s : 2.876989 s : 2.876989
pz : 0.986368 p : 3.072550
px : 1.073048
py : 1.013133
dz2 : 0.009370 d : 0.088355
dxz : 0.021322
dyz : 0.009384
dx2y2 : 0.021021
dxy : 0.027258
2 C s : 2.876695 s : 2.876695
pz : 0.995627 p : 3.071719
px : 1.060050
py : 1.016042
dz2 : 0.008982 d : 0.085845
dxz : 0.020909
dyz : 0.009088
dx2y2 : 0.020421
dxy : 0.026444
3 C s : 2.876701 s : 2.876701
pz : 0.996542 p : 3.071720
px : 1.059314
py : 1.015864
dz2 : 0.007468 d : 0.085839
dxz : 0.019622
dyz : 0.009409
dx2y2 : 0.022746
dxy : 0.026594
4 C s : 2.876998 s : 2.876998
pz : 0.989033 p : 3.072532
px : 1.070863
py : 1.012635
dz2 : 0.007585 d : 0.088345
dxz : 0.020653
dyz : 0.009868
dx2y2 : 0.023111
dxy : 0.027128
5 C s : 2.901597 s : 2.901597
pz : 1.002389 p : 3.086012
px : 1.062978
py : 1.020645
dz2 : 0.004717 d : 0.062621
dxz : 0.015295
dyz : 0.005657
dx2y2 : 0.015273
dxy : 0.021678
6 H s : 0.905544 s : 0.905544
pz : 0.019176 p : 0.067390
px : 0.019176
py : 0.029038
7 H s : 0.902432 s : 0.902432
pz : 0.024183 p : 0.067600
px : 0.017282
py : 0.026134
8 H s : 0.902848 s : 0.902848
pz : 0.018342 p : 0.065667
px : 0.018676
py : 0.028648
9 H s : 0.900621 s : 0.900621
pz : 0.018467 p : 0.065546
px : 0.018689
py : 0.028391
10 H s : 0.900601 s : 0.900601
pz : 0.023763 p : 0.065548
px : 0.014302
py : 0.027483
11 H s : 0.902823 s : 0.902823
pz : 0.023248 p : 0.065663
px : 0.014613
py : 0.027802
12 H s : 0.902443 s : 0.902443
pz : 0.018148 p : 0.067595
px : 0.022272
py : 0.027174
13 H s : 0.905541 s : 0.905541
pz : 0.024549 p : 0.067394
px : 0.014735
py : 0.028111
*****************************
* 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 6.0487 6.0000 -0.0487 3.9233 3.9233 0.0000
1 C 6.0149 6.0000 -0.0149 4.0199 4.0199 -0.0000
2 C 6.0063 6.0000 -0.0063 3.9157 3.9157 0.0000
3 C 6.0061 6.0000 -0.0061 3.9153 3.9153 -0.0000
4 C 6.0149 6.0000 -0.0149 4.0198 4.0198 -0.0000
5 C 6.0487 6.0000 -0.0487 3.9235 3.9235 0.0000
6 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000
7 H 0.9649 1.0000 0.0351 0.9743 0.9743 -0.0000
8 H 0.9923 1.0000 0.0077 0.9860 0.9860 -0.0000
9 H 1.0028 1.0000 -0.0028 0.9851 0.9851 0.0000
10 H 1.0027 1.0000 -0.0027 0.9851 0.9851 -0.0000
11 H 0.9922 1.0000 0.0078 0.9860 0.9860 -0.0000
12 H 0.9649 1.0000 0.0351 0.9743 0.9743 0.0000
13 H 0.9702 1.0000 0.0298 0.9827 0.9827 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8643 B( 0-C , 3-C ) : 0.1276 B( 0-C , 6-H ) : 0.9492
B( 0-C , 7-H ) : 0.9420 B( 1-C , 2-C ) : 1.1654 B( 1-C , 8-H ) : 0.9461
B( 2-C , 3-C ) : 1.6716 B( 2-C , 5-C ) : 0.1276 B( 2-C , 9-H ) : 0.9507
B( 3-C , 4-C ) : 1.1651 B( 3-C , 10-H ) : 0.9507 B( 4-C , 5-C ) : 1.8644
B( 4-C , 11-H ) : 0.9461 B( 5-C , 12-H ) : 0.9420 B( 5-C , 13-H ) : 0.9492
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.658 sec
Sum of individual times .... 0.597 sec ( 90.8%)
SCF preparation .... 0.398 sec ( 60.4%)
Fock matrix formation .... 0.169 sec ( 25.7%)
Startup .... 0.001 sec ( 0.5% of F)
Split-RI-J .... 0.051 sec ( 30.4% of F)
XC integration .... 0.157 sec ( 93.3% of F)
Basis function eval. .... 0.032 sec ( 20.5% of XC)
Density eval. .... 0.015 sec ( 9.4% of XC)
XC-Functional eval. .... 0.007 sec ( 4.7% of XC)
XC-Potential eval. .... 0.021 sec ( 13.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.002 sec ( 0.3%)
Total Energy calculation .... 0.001 sec ( 0.2%)
Population analysis .... 0.013 sec ( 2.0%)
Orbital Transformation .... 0.003 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.004 sec ( 0.5%)
SOSCF solution .... 0.008 sec ( 1.2%)
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.010106920
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.915951865145
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 14
Number of basis functions ... 124
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 ... 0.005764 -0.030702 -0.037605
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 : -232.9058449448983197 Eh
Basis : AO
X Y Z
Electronic contribution: 0.041254124 0.375512359 -0.269223322
Nuclear contribution : -0.043729464 -0.397882730 0.285318092
-----------------------------------------
Total Dipole Moment : -0.002475340 -0.022370371 0.016094770
-----------------------------------------
Magnitude (a.u.) : 0.027669522
Magnitude (Debye) : 0.070330335
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.491887 0.051627 0.046723
Rotational constants in MHz : 14746.393702 1547.730175 1400.715965
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000013 -0.027669 0.000106
x,y,z [Debye]: -0.000032 -0.070330 0.000271
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 6.2 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 ... 26.369 sec (= 0.439 min)
Startup calculation ... 6.357 sec (= 0.106 min) 24.1 %
SCF iterations ... 13.346 sec (= 0.222 min) 50.6 %
Property calculations ... 0.661 sec (= 0.011 min) 2.5 %
SCF Gradient evaluation ... 5.973 sec (= 0.100 min) 22.7 %
Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 153 msec
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